Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \exo\JOH_exo_AM1.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.18593 0.08964 0.08999 C 0.30734 0.86017 -1.11382 H 0.12823 1.14218 -2.1418 C 0.30302 -0.67512 -1.11076 H 0.12235 -0.9602 -2.13762 C 1.34661 -0.84616 -0.02434 C 1.35191 1.02968 -0.02812 O 1.74531 -1.84564 0.48234 O 1.75623 2.02891 0.47457 C -1.36587 -1.38252 0.136 C -2.47523 -1.05298 -0.78318 C -2.47525 0.87549 -0.78316 C -1.3659 1.20502 0.13605 H -1.38703 -2.46169 0.10642 H -3.12817 -1.77535 -1.22982 H -3.12822 1.59784 -1.22976 H -1.38701 2.28419 0.10645 C -0.89776 -1.09183 1.58737 H 0.03317 -1.60768 1.78898 H -1.63719 -1.48375 2.27227 C -0.89781 0.91432 1.58739 H 0.03309 1.43021 1.78906 H -1.63729 1.30617 2.27228 Add virtual bond connecting atoms C10 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms H19 and O8 Dist= 4.09D+00. Add virtual bond connecting atoms H22 and O9 Dist= 4.25D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.11178 0.00003 0.1481 C 0.1157 0.76764 -0.85112 H 0.09223 1.18261 -1.84892 C 0.11571 -0.76766 -0.85111 H 0.09232 -1.18261 -1.84892 C 1.42648 -1.15294 -0.19379 C 1.42645 1.15297 -0.19381 O 1.85652 -2.23599 0.04437 O 1.85644 2.23604 0.04435 C -1.09922 -1.29378 -0.03966 C -2.33542 -0.65973 -0.64723 C -2.33544 0.6597 -0.64722 C -1.09926 1.29376 -0.03961 H -1.12038 -2.37295 -0.06924 H -3.13515 -1.26255 -1.02756 H -3.13519 1.26252 -1.02753 H -1.12037 2.37293 -0.06921 C -0.97984 -0.77932 1.4202 H -0.08076 -1.17043 1.88073 H -1.82073 -1.15483 1.98707 C -0.97987 0.77929 1.42021 H -0.08083 1.17043 1.88079 H -1.8208 1.15473 1.98706 Iteration 1 RMS(Cart)= 0.09180449 RMS(Int)= 0.33356691 Iteration 2 RMS(Cart)= 0.04568576 RMS(Int)= 0.32596366 Iteration 3 RMS(Cart)= 0.02578128 RMS(Int)= 0.32473018 Iteration 4 RMS(Cart)= 0.00043316 RMS(Int)= 0.32465236 Iteration 5 RMS(Cart)= 0.00005348 RMS(Int)= 0.32463225 Iteration 6 RMS(Cart)= 0.00001324 RMS(Int)= 0.32462709 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.32462577 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.32462543 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.32462534 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.32462532 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.32462532 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.32462531 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.3853 2.5125 0.1152 0.1272 1.1047 2 2.3853 2.5118 0.1152 0.1265 1.0985 3 2.0426 2.0426 0.0000 0.0000 4 2.9013 2.8670 0.0000 -0.0343 5 2.8650 2.8586 0.0000 -0.0065 6 4.0002 3.4524 -0.5328 -0.5477 1.0280 7 2.0426 2.0426 0.0000 0.0000 8 2.8651 2.8625 0.0000 -0.0025 9 4.1574 3.5362 -0.6115 -0.6212 1.0159 10 2.2476 2.2469 0.0000 -0.0007 11 2.2476 2.2510 0.0000 0.0034 12 4.0948 4.7668 0.6683 0.6720 1.0056 13 4.2490 4.8472 0.5912 0.5982 1.0118 14 2.7928 2.8358 0.0363 0.0429 1.1816 15 2.0405 2.0405 0.0000 0.0000 16 2.9337 2.9314 0.0000 -0.0023 17 3.6443 3.0915 -0.5755 -0.5528 0.9606 18 2.0244 2.0244 0.0000 0.0000 19 2.7928 2.8368 0.0363 0.0440 1.2098 20 2.0244 2.0244 0.0000 0.0000 21 2.0405 2.0405 0.0000 0.0000 22 2.9336 2.9307 0.0000 -0.0029 23 2.0470 2.0492 0.0000 0.0022 24 2.0436 2.0436 0.0000 0.0000 25 3.7911 3.3651 -0.4229 -0.4260 1.0074 26 2.0470 2.0492 0.0000 0.0022 27 2.0436 2.0436 0.0000 0.0000 28 1.6753 1.8393 0.1468 0.1640 1.1173 29 1.8362 1.8983 0.0643 0.0621 0.9657 30 2.4435 2.1657 -0.2727 -0.2778 1.0186 31 1.9693 1.9541 -0.0283 -0.0152 0.5379 32 1.6834 1.7738 0.0722 0.0904 1.2519 33 1.7310 1.8192 0.0927 0.0882 0.9512 34 1.6745 1.8176 0.1343 0.1430 1.0651 35 1.8362 1.8983 0.0643 0.0621 0.9653 36 1.6833 1.7652 0.0722 0.0819 1.1344 37 1.9016 1.9033 0.0074 0.0017 38 2.4435 2.1681 -0.2727 -0.2754 1.0097 39 1.9037 1.9138 0.0046 0.0101 40 1.6507 1.7996 0.1462 0.1489 1.0186 41 2.0252 1.9820 -0.0625 -0.0433 0.6921 42 1.9407 2.0423 0.0944 0.1016 1.0769 43 2.2534 2.2450 0.0000 -0.0083 44 2.0253 1.9778 -0.0625 -0.0475 0.7588 45 1.9407 2.0459 0.0944 0.1052 1.1146 46 2.2534 2.2454 0.0000 -0.0080 47 1.4704 1.2846 -0.1851 -0.1857 1.0037 48 1.3314 1.2243 -0.1155 -0.1071 0.9269 49 1.7166 1.8332 0.0725 0.1166 1.6079 50 1.8973 1.9125 0.0100 0.0152 1.5194 51 1.8141 1.8642 0.0407 0.0501 1.2323 52 1.7631 1.8513 0.1047 0.0882 0.8423 53 2.4435 2.1378 -0.2835 -0.3056 1.0781 54 1.7912 1.8586 0.0731 0.0674 0.9223 55 1.7957 1.8892 0.1033 0.0935 0.9056 56 2.1730 2.1479 -0.0303 -0.0251 0.8302 57 2.3108 2.2451 -0.0712 -0.0657 0.9235 58 1.7957 1.8903 0.1033 0.0946 0.9161 59 2.3108 2.2445 -0.0712 -0.0663 0.9312 60 2.1730 2.1474 -0.0303 -0.0257 0.8473 61 1.7617 1.8675 0.0500 0.1058 2.1179 62 1.7336 1.8286 0.0918 0.0950 1.0346 63 1.8579 1.8937 0.0188 0.0358 1.9069 64 1.7631 1.8539 0.1047 0.0908 0.8677 65 2.4435 2.1368 -0.2835 -0.3067 1.0818 66 1.7912 1.8608 0.0731 0.0695 0.9509 67 1.9219 1.9108 0.0000 -0.0112 68 1.8945 1.8910 0.0000 -0.0035 69 1.7592 1.8284 0.0747 0.0693 0.9274 70 1.8725 1.8384 0.0000 -0.0341 71 2.0672 2.0574 -0.0635 -0.0098 0.1540 72 1.9416 1.9337 -0.0081 -0.0079 73 2.2384 2.1287 -0.1162 -0.1098 0.9449 74 1.7592 1.8324 0.0747 0.0733 0.9809 75 1.9220 1.9113 0.0000 -0.0106 76 1.8945 1.8873 0.0000 -0.0072 77 2.0672 2.0510 -0.0635 -0.0162 0.2553 78 1.9416 1.9332 -0.0081 -0.0085 79 1.8725 1.8443 0.0000 -0.0282 80 2.3139 2.1541 -0.1539 -0.1597 1.0378 81 0.7536 0.3923 -0.3757 -0.3612 0.9615 82 -2.7291 -2.9118 -0.1958 -0.1827 0.9333 83 -0.7535 -0.3927 0.3757 0.3608 0.9603 84 2.7290 2.9130 0.1958 0.1840 0.9395 85 0.0000 0.0006 0.0000 0.0006 86 2.5493 2.3087 -0.2451 -0.2406 0.9817 87 -2.0391 -2.0858 -0.0485 -0.0467 0.9625 88 -2.5492 -2.3100 0.2451 0.2392 0.9760 89 0.0000 -0.0020 0.0000 -0.0020 90 1.6949 1.8867 0.1965 0.1919 0.9764 91 2.0390 2.0877 0.0486 0.0487 1.0021 92 -1.6949 -1.8874 -0.1965 -0.1925 0.9796 93 -0.0001 0.0013 0.0001 0.0014 94 -1.6688 -1.8958 -0.2170 -0.2270 1.0460 95 1.0593 1.0586 0.0000 -0.0007 96 0.4789 0.2404 -0.2388 -0.2385 0.9984 97 -3.0762 -3.0883 -0.0218 -0.0121 0.5552 98 2.2237 2.1271 -0.0763 -0.0966 1.2662 99 -1.3313 -1.2016 0.1408 0.1298 0.9219 100 0.6296 0.9070 0.2874 0.2774 0.9650 101 -1.1722 -1.0565 0.1166 0.1157 0.9923 102 -3.0264 -3.0389 -0.0173 -0.0125 0.7241 103 -1.3055 -1.1419 0.1716 0.1636 0.9532 104 -3.1074 -3.1055 0.0008 0.0019 105 1.3217 1.1954 -0.1331 -0.1263 0.9490 106 -3.0079 -2.9948 0.0149 0.0132 0.8848 107 1.4734 1.3248 -0.1560 -0.1486 0.9523 108 -0.3807 -0.6575 -0.2899 -0.2768 0.9548 109 -0.4789 -0.2371 0.2389 0.2418 1.0125 110 3.0762 3.0901 0.0218 0.0139 0.6363 111 1.6687 1.8928 0.2171 0.2241 1.0324 112 -1.0593 -1.0632 0.0000 -0.0039 113 -2.3934 -2.2058 0.1611 0.1877 1.1647 114 1.1617 1.1214 -0.0559 -0.0403 0.7207 115 1.2789 1.1194 -0.1584 -0.1595 1.0070 116 3.1061 3.1015 -0.0002 -0.0047 117 -1.2785 -1.1750 0.1115 0.1035 0.9281 118 -0.7168 -0.9574 -0.2439 -0.2406 0.9864 119 1.1105 1.0247 -0.0857 -0.0858 1.0007 120 3.0090 3.0314 0.0260 0.0224 0.8619 121 2.9968 2.9848 -0.0093 -0.0120 122 -1.4591 -1.3164 0.1488 0.1428 0.9592 123 0.4394 0.6903 0.2605 0.2509 0.9631 124 2.0474 1.8789 -0.1670 -0.1686 1.0091 125 -1.4918 -1.4537 0.0433 0.0381 0.8801 126 -1.9545 -1.8403 0.1206 0.1142 0.9468 127 1.5847 1.4946 -0.0897 -0.0901 1.0045 128 0.4443 0.6486 0.2115 0.2043 0.9660 129 -0.5483 -0.6994 -0.1595 -0.1511 0.9473 130 -1.1951 -1.1115 0.0897 0.0836 0.9314 131 2.0290 2.0755 0.0548 0.0466 0.8504 132 -3.1329 -3.1362 0.0043 -0.0033 133 0.0912 0.0508 -0.0307 -0.0403 1.3138 134 0.9625 1.0133 0.0261 0.0507 1.9417 135 -2.0966 -2.0829 -0.0089 0.0137 136 -1.0210 -1.0988 -0.0326 -0.0778 2.3883 137 -3.0661 -3.0952 -0.0326 -0.0291 0.8924 138 1.1761 1.1232 -0.0628 -0.0529 0.8432 139 3.1344 3.0741 -3.1143 -0.0603 0.0194 140 1.0893 1.0778 0.0272 -0.0116 -0.4245 141 -0.9517 -0.9871 -0.0029 -0.0354 142 0.9550 0.9438 0.0342 -0.0112 -0.3283 143 -1.0901 -1.0525 0.0342 0.0375 1.0978 144 -3.1311 -3.1174 0.0040 0.0137 145 0.0000 0.0005 0.0000 0.0005 146 -3.0496 -3.0929 -0.0396 -0.0433 1.0955 147 3.0496 3.0933 0.0395 0.0438 1.1068 148 0.0000 0.0000 0.0000 0.0000 149 1.3547 1.1885 -0.1695 -0.1662 0.9801 150 3.1328 3.1347 -0.0043 0.0019 151 -0.9626 -1.0101 -0.0261 -0.0475 1.8189 152 -1.8694 -1.9980 -0.1346 -0.1287 0.9563 153 -0.0913 -0.0518 0.0307 0.0394 1.2835 154 2.0966 2.0866 0.0089 -0.0100 155 -1.3395 -1.2053 0.1445 0.1342 0.9286 156 0.8576 1.0117 0.1143 0.1541 1.3482 157 2.9027 3.0134 0.1143 0.1107 0.9682 158 0.9517 0.9815 0.0029 0.0298 159 -3.1344 -3.0846 3.1143 0.0498 0.0160 160 -1.0893 -1.0829 -0.0272 0.0064 -0.2336 161 3.1312 3.1168 -0.0040 -0.0144 162 -0.9549 -0.9493 -0.0342 0.0056 -0.1640 163 1.0902 1.0523 -0.0342 -0.0378 1.1072 164 0.7104 0.5173 -0.2123 -0.1931 0.9097 165 2.7691 2.5472 -0.2123 -0.2219 1.0451 166 -1.2996 -1.5689 -0.2663 -0.2694 1.0115 167 0.0000 0.0020 0.0000 0.0020 168 -2.0961 -2.1266 -0.0149 -0.0304 2.0485 169 2.0059 2.0353 0.0382 0.0294 0.7687 170 2.0961 2.1309 0.0149 0.0348 2.3434 171 -0.0001 0.0023 0.0000 0.0023 172 -2.1812 -2.1191 0.0531 0.0621 1.1710 173 -2.0059 -2.0336 -0.0382 -0.0276 0.7235 174 2.1811 2.1210 -0.0531 -0.0601 1.1329 175 0.0000 -0.0003 0.0000 -0.0003 176 -0.5257 -0.4292 0.1199 0.0966 0.8051 177 1.4843 1.6583 0.1739 0.1740 1.0004 178 -2.5844 -2.4582 0.1199 0.1262 1.0522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3296 1.2622 1.3841 estimate D2E/DX2 ! ! R2 R(1,7) 1.3292 1.2622 1.3841 estimate D2E/DX2 ! ! R3 R(2,3) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R4 R(2,4) 1.5172 1.5353 1.5353 estimate D2E/DX2 ! ! R5 R(2,7) 1.5127 1.5161 1.5161 estimate D2E/DX2 ! ! R6 R(2,13) 1.827 2.1168 1.5529 estimate D2E/DX2 ! ! R7 R(4,5) 1.0809 1.0809 1.0809 estimate D2E/DX2 ! ! R8 R(4,6) 1.5148 1.5161 1.5161 estimate D2E/DX2 ! ! R9 R(4,10) 1.8713 2.2 1.5528 estimate D2E/DX2 ! ! R10 R(6,8) 1.189 1.1894 1.1894 estimate D2E/DX2 ! ! R11 R(7,9) 1.1912 1.1894 1.1894 estimate D2E/DX2 ! ! R12 R(8,19) 2.5225 2.1669 2.8741 estimate D2E/DX2 ! ! R13 R(9,22) 2.565 2.2485 2.8742 estimate D2E/DX2 ! ! R14 R(10,11) 1.5006 1.4779 1.5164 estimate D2E/DX2 ! ! R15 R(10,14) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R16 R(10,18) 1.5512 1.5525 1.5525 estimate D2E/DX2 ! ! R17 R(11,12) 1.636 1.9285 1.3194 estimate D2E/DX2 ! ! R18 R(11,15) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R19 R(12,13) 1.5012 1.4779 1.5164 estimate D2E/DX2 ! ! R20 R(12,16) 1.0713 1.0713 1.0713 estimate D2E/DX2 ! ! R21 R(13,17) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R22 R(13,21) 1.5509 1.5524 1.5524 estimate D2E/DX2 ! ! R23 R(18,19) 1.0844 1.0832 1.0832 estimate D2E/DX2 ! ! R24 R(18,20) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! R25 R(18,21) 1.7807 2.0061 1.5586 estimate D2E/DX2 ! ! R26 R(21,22) 1.0844 1.0832 1.0832 estimate D2E/DX2 ! ! R27 R(21,23) 1.0814 1.0814 1.0814 estimate D2E/DX2 ! ! A1 A(6,1,7) 105.3855 95.9866 112.8111 estimate D2E/DX2 ! ! A2 A(3,2,4) 108.766 105.2085 112.5762 estimate D2E/DX2 ! ! A3 A(3,2,7) 124.0834 140.0 108.7485 estimate D2E/DX2 ! ! A4 A(3,2,13) 111.9618 112.8331 109.5935 estimate D2E/DX2 ! ! A5 A(4,2,7) 101.6285 96.449 104.7233 estimate D2E/DX2 ! ! A6 A(4,2,13) 104.2319 99.1783 109.8039 estimate D2E/DX2 ! ! A7 A(7,2,13) 104.1381 95.9445 111.3298 estimate D2E/DX2 ! ! A8 A(2,4,5) 108.7635 105.2075 112.575 estimate D2E/DX2 ! ! A9 A(2,4,6) 101.1412 96.4482 104.7224 estimate D2E/DX2 ! ! A10 A(2,4,10) 109.0521 108.9542 109.8046 estimate D2E/DX2 ! ! A11 A(5,4,6) 124.2208 140.0 108.7461 estimate D2E/DX2 ! ! A12 A(5,4,10) 109.6518 109.073 109.5956 estimate D2E/DX2 ! ! A13 A(6,4,10) 103.1095 94.5765 111.3313 estimate D2E/DX2 ! ! A14 A(1,6,4) 113.5581 116.038 108.8715 estimate D2E/DX2 ! ! A15 A(1,6,8) 117.0168 111.1929 122.0084 estimate D2E/DX2 ! ! A16 A(4,6,8) 128.6316 129.1096 129.1096 estimate D2E/DX2 ! ! A17 A(1,7,2) 113.3198 116.0392 108.8716 estimate D2E/DX2 ! ! A18 A(1,7,9) 117.2203 111.193 122.0081 estimate D2E/DX2 ! ! A19 A(2,7,9) 128.6503 129.1097 129.1097 estimate D2E/DX2 ! ! A20 A(6,8,19) 73.603 84.2453 63.04 estimate D2E/DX2 ! ! A21 A(7,9,22) 70.1465 76.2827 63.0417 estimate D2E/DX2 ! ! A22 A(4,10,11) 105.0359 98.3523 106.6659 estimate D2E/DX2 ! ! A23 A(4,10,14) 109.5789 108.7056 109.8551 estimate D2E/DX2 ! ! A24 A(4,10,18) 106.8097 103.9377 108.5989 estimate D2E/DX2 ! ! A25 A(11,10,14) 106.0697 101.0173 113.0141 estimate D2E/DX2 ! ! A26 A(11,10,18) 122.488 140.0 107.5119 estimate D2E/DX2 ! ! A27 A(14,10,18) 106.4926 102.63 111.0057 estimate D2E/DX2 ! ! A28 A(10,11,12) 108.2421 102.8838 114.7178 estimate D2E/DX2 ! ! A29 A(10,11,15) 123.0639 124.5039 121.0346 estimate D2E/DX2 ! ! A30 A(12,11,15) 128.6339 132.4003 124.2434 estimate D2E/DX2 ! ! A31 A(11,12,13) 108.3041 102.8839 114.717 estimate D2E/DX2 ! ! A32 A(11,12,16) 128.6023 132.3997 124.2438 estimate D2E/DX2 ! ! A33 A(13,12,16) 123.0346 124.5044 121.035 estimate D2E/DX2 ! ! A34 A(2,13,12) 107.0016 100.9397 106.6642 estimate D2E/DX2 ! ! A35 A(2,13,17) 104.7717 99.3283 109.8512 estimate D2E/DX2 ! ! A36 A(2,13,21) 108.4998 106.4488 108.5999 estimate D2E/DX2 ! ! A37 A(12,13,17) 106.2235 101.0187 113.016 estimate D2E/DX2 ! ! A38 A(12,13,21) 122.4272 140.0 107.5128 estimate D2E/DX2 ! ! A39 A(17,13,21) 106.6136 102.631 111.0073 estimate D2E/DX2 ! ! A40 A(10,18,19) 109.4794 110.1188 110.1188 estimate D2E/DX2 ! ! A41 A(10,18,20) 108.3463 108.5458 108.5458 estimate D2E/DX2 ! ! A42 A(10,18,21) 104.7619 100.7921 109.3531 estimate D2E/DX2 ! ! A43 A(19,18,20) 105.3338 107.2875 107.2875 estimate D2E/DX2 ! ! A44 A(19,18,21) 117.88 118.4401 111.1658 estimate D2E/DX2 ! ! A45 A(20,18,21) 110.7954 111.2474 110.3174 estimate D2E/DX2 ! ! A46 A(8,19,18) 121.9627 128.2515 114.9401 estimate D2E/DX2 ! ! A47 A(13,21,18) 104.9916 100.7931 109.3535 estimate D2E/DX2 ! ! A48 A(13,21,22) 109.5114 110.1204 110.1204 estimate D2E/DX2 ! ! A49 A(13,21,23) 108.1356 108.5455 108.5455 estimate D2E/DX2 ! ! A50 A(18,21,22) 117.5112 118.4397 111.166 estimate D2E/DX2 ! ! A51 A(18,21,23) 110.7617 111.2464 110.3161 estimate D2E/DX2 ! ! A52 A(22,21,23) 105.6721 107.2867 107.2867 estimate D2E/DX2 ! ! A53 A(9,22,21) 123.4229 132.5755 114.9363 estimate D2E/DX2 ! ! D1 D(7,1,6,4) 22.4775 43.1754 0.121 estimate D2E/DX2 ! ! D2 D(7,1,6,8) -166.8334 -156.3631 -178.7998 estimate D2E/DX2 ! ! D3 D(6,1,7,2) -22.5021 -43.1745 -0.121 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 166.9006 156.3603 178.798 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 0.0363 0.0026 0.0041 estimate D2E/DX2 ! ! D6 D(3,2,4,6) 132.2783 146.0623 117.98 estimate D2E/DX2 ! ! D7 D(3,2,4,10) -119.507 -116.831 -122.3914 estimate D2E/DX2 ! ! D8 D(7,2,4,5) -132.3545 -146.0582 -117.9759 estimate D2E/DX2 ! ! D9 D(7,2,4,6) -0.1126 0.0015 0.0 estimate D2E/DX2 ! ! D10 D(7,2,4,10) 108.1021 97.1081 119.6287 estimate D2E/DX2 ! ! D11 D(13,2,4,5) 119.6183 116.828 122.397 estimate D2E/DX2 ! ! D12 D(13,2,4,6) -108.1398 -97.1123 -119.627 estimate D2E/DX2 ! ! D13 D(13,2,4,10) 0.0749 -0.0057 0.0016 estimate D2E/DX2 ! ! D14 D(3,2,7,1) -108.6232 -95.6154 -120.487 estimate D2E/DX2 ! ! D15 D(3,2,7,9) 60.656 60.6944 60.6944 estimate D2E/DX2 ! ! D16 D(4,2,7,1) 13.7756 27.4383 0.0692 estimate D2E/DX2 ! ! D17 D(4,2,7,9) -176.9453 -176.2519 -178.7495 estimate D2E/DX2 ! ! D18 D(13,2,7,1) 121.8755 127.41 118.6681 estimate D2E/DX2 ! ! D19 D(13,2,7,9) -68.8454 -76.2802 -60.1506 estimate D2E/DX2 ! ! D20 D(3,2,13,12) 51.9693 36.076 69.0144 estimate D2E/DX2 ! ! D21 D(3,2,13,17) -60.5357 -67.1637 -53.8043 estimate D2E/DX2 ! ! D22 D(3,2,13,21) -174.1155 -173.3974 -175.381 estimate D2E/DX2 ! ! D23 D(4,2,13,12) -65.4266 -74.8007 -55.1316 estimate D2E/DX2 ! ! D24 D(4,2,13,17) -177.9315 -178.0404 -177.9504 estimate D2E/DX2 ! ! D25 D(4,2,13,21) 68.4886 75.7259 60.473 estimate D2E/DX2 ! ! D26 D(7,2,13,12) -171.5871 -172.3406 -170.6375 estimate D2E/DX2 ! ! D27 D(7,2,13,17) 75.908 84.4197 66.5438 estimate D2E/DX2 ! ! D28 D(7,2,13,21) -37.6719 -21.8139 -55.0329 estimate D2E/DX2 ! ! D29 D(2,4,6,1) -13.5842 -27.4408 -0.0692 estimate D2E/DX2 ! ! D30 D(2,4,6,8) 177.0484 176.2538 178.7514 estimate D2E/DX2 ! ! D31 D(5,4,6,1) 108.4501 95.6098 120.4838 estimate D2E/DX2 ! ! D32 D(5,4,6,8) -60.9173 -60.6956 -60.6956 estimate D2E/DX2 ! ! D33 D(10,4,6,1) -126.3811 -137.1334 -118.6692 estimate D2E/DX2 ! ! D34 D(10,4,6,8) 64.2516 66.5612 60.1514 estimate D2E/DX2 ! ! D35 D(2,4,10,11) 64.1389 73.2753 55.129 estimate D2E/DX2 ! ! D36 D(2,4,10,14) 177.7014 177.9681 177.9486 estimate D2E/DX2 ! ! D37 D(2,4,10,18) -67.3244 -73.2552 -60.4749 estimate D2E/DX2 ! ! D38 D(5,4,10,11) -54.8523 -41.0683 -69.0174 estimate D2E/DX2 ! ! D39 D(5,4,10,14) 58.7102 63.6245 53.8022 estimate D2E/DX2 ! ! D40 D(5,4,10,18) 173.6844 172.4012 175.3786 estimate D2E/DX2 ! ! D41 D(6,4,10,11) 171.0161 171.706 170.635 estimate D2E/DX2 ! ! D42 D(6,4,10,14) -75.4214 -83.6011 -66.5453 estimate D2E/DX2 ! ! D43 D(6,4,10,18) 39.5528 25.1755 55.0311 estimate D2E/DX2 ! ! D44 D(1,6,8,19) 107.6515 117.3098 98.1679 estimate D2E/DX2 ! ! D45 D(4,6,8,19) -83.2926 -85.4746 -80.516 estimate D2E/DX2 ! ! D46 D(1,7,9,22) -105.4437 -111.9853 -98.1664 estimate D2E/DX2 ! ! D47 D(2,7,9,22) 85.6318 90.7947 80.5153 estimate D2E/DX2 ! ! D48 D(6,8,19,18) 37.1629 25.4575 49.6925 estimate D2E/DX2 ! ! D49 D(7,9,22,21) -40.0723 -31.4171 -49.6906 estimate D2E/DX2 ! ! D50 D(4,10,11,12) -63.6829 -68.4724 -58.188 estimate D2E/DX2 ! ! D51 D(4,10,11,15) 118.9184 116.2503 122.5255 estimate D2E/DX2 ! ! D52 D(14,10,11,12) -179.6894 -179.4998 -179.0087 estimate D2E/DX2 ! ! D53 D(14,10,11,15) 2.9119 5.2229 1.7048 estimate D2E/DX2 ! ! D54 D(18,10,11,12) 58.0563 55.1494 58.1435 estimate D2E/DX2 ! ! D55 D(18,10,11,15) -119.3424 -120.1279 -121.143 estimate D2E/DX2 ! ! D56 D(4,10,18,19) -62.9585 -58.4994 -62.2334 estimate D2E/DX2 ! ! D57 D(4,10,18,20) -177.3403 -175.6742 -179.4082 estimate D2E/DX2 ! ! D58 D(4,10,18,21) 64.3529 67.3845 60.1936 estimate D2E/DX2 ! ! D59 D(11,10,18,19) 176.134 179.5897 -177.2878 estimate D2E/DX2 ! ! D60 D(11,10,18,20) 61.7522 62.4149 65.5374 estimate D2E/DX2 ! ! D61 D(11,10,18,21) -56.5546 -54.5264 -54.8608 estimate D2E/DX2 ! ! D62 D(14,10,18,19) 54.076 54.719 58.6359 estimate D2E/DX2 ! ! D63 D(14,10,18,20) -60.3057 -62.4557 -58.5388 estimate D2E/DX2 ! ! D64 D(14,10,18,21) -178.6126 -179.397 -178.937 estimate D2E/DX2 ! ! D65 D(10,11,12,13) 0.0266 -0.0004 -0.0009 estimate D2E/DX2 ! ! D66 D(10,11,12,16) -177.2103 -174.7278 -179.2599 estimate D2E/DX2 ! ! D67 D(15,11,12,13) 177.2356 174.7278 179.2596 estimate D2E/DX2 ! ! D68 D(15,11,12,16) -0.0013 0.0004 0.0006 estimate D2E/DX2 ! ! D69 D(11,12,13,2) 68.0961 77.617 58.1887 estimate D2E/DX2 ! ! D70 D(11,12,13,17) 179.605 179.495 179.0047 estimate D2E/DX2 ! ! D71 D(11,12,13,21) -57.8725 -55.1502 -58.1435 estimate D2E/DX2 ! ! D72 D(16,12,13,2) -114.4796 -107.1064 -122.5262 estimate D2E/DX2 ! ! D73 D(16,12,13,17) -2.9706 -5.2285 -1.7102 estimate D2E/DX2 ! ! D74 D(16,12,13,21) 119.5519 120.1264 121.1416 estimate D2E/DX2 ! ! D75 D(2,13,21,18) -69.061 -76.7479 -60.1912 estimate D2E/DX2 ! ! D76 D(2,13,21,22) 57.9682 49.137 62.2375 estimate D2E/DX2 ! ! D77 D(2,13,21,23) 172.6533 166.3116 179.4121 estimate D2E/DX2 ! ! D78 D(12,13,21,18) 56.2385 54.5285 54.8623 estimate D2E/DX2 ! ! D79 D(12,13,21,22) -176.7323 -179.5866 177.2909 estimate D2E/DX2 ! ! D80 D(12,13,21,23) -62.0472 -62.412 -65.5345 estimate D2E/DX2 ! ! D81 D(17,13,21,18) 178.5801 179.4032 178.9426 estimate D2E/DX2 ! ! D82 D(17,13,21,22) -54.3907 -54.7118 -58.6288 estimate D2E/DX2 ! ! D83 D(17,13,21,23) 60.2944 62.4628 58.5458 estimate D2E/DX2 ! ! D84 D(10,18,19,8) 29.6377 40.7027 16.3757 estimate D2E/DX2 ! ! D85 D(20,18,19,8) 145.9449 158.6569 134.3299 estimate D2E/DX2 ! ! D86 D(21,18,19,8) -89.8928 -74.4594 -104.9759 estimate D2E/DX2 ! ! D87 D(10,18,21,13) 0.1164 -0.0009 -0.0007 estimate D2E/DX2 ! ! D88 D(10,18,21,22) -121.843 -120.1 -121.8017 estimate D2E/DX2 ! ! D89 D(10,18,21,23) 116.6122 114.9295 119.3078 estimate D2E/DX2 ! ! D90 D(19,18,21,13) 122.0902 120.0955 121.7979 estimate D2E/DX2 ! ! D91 D(19,18,21,22) 0.1308 -0.0035 -0.0031 estimate D2E/DX2 ! ! D92 D(19,18,21,23) -121.414 -124.974 -118.8937 estimate D2E/DX2 ! ! D93 D(20,18,21,13) -116.5155 -114.9316 -119.3099 estimate D2E/DX2 ! ! D94 D(20,18,21,22) 121.5251 124.9694 118.8891 estimate D2E/DX2 ! ! D95 D(20,18,21,23) -0.0197 -0.0011 -0.0015 estimate D2E/DX2 ! ! D96 D(13,21,22,9) -24.5891 -30.1218 -16.3785 estimate D2E/DX2 ! ! D97 D(18,21,22,9) 95.013 85.0427 104.9749 estimate D2E/DX2 ! ! D98 D(23,21,22,9) -140.846 -148.0761 -134.3328 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 8 0 2.178179 0.073620 0.151626 2 6 0 0.210077 0.805682 -0.960813 3 1 0 0.111321 1.158693 -1.977663 4 6 0 0.229616 -0.711325 -0.970534 5 1 0 0.140460 -1.053653 -1.991920 6 6 0 1.420371 -0.994438 -0.078047 7 6 0 1.387706 1.120046 -0.064942 8 8 0 1.843686 -2.044954 0.283816 9 8 0 1.775944 2.182612 0.308059 10 6 0 -1.214955 -1.347276 0.034700 11 6 0 -2.436698 -0.887777 -0.705614 12 6 0 -2.458247 0.747990 -0.692809 13 6 0 -1.248550 1.229588 0.054312 14 1 0 -1.232712 -2.426355 0.000094 15 1 0 -3.162035 -1.563063 -1.112421 16 1 0 -3.201510 1.409757 -1.089342 17 1 0 -1.292473 2.308322 0.036216 18 6 0 -0.939911 -0.958481 1.511020 19 1 0 -0.040350 -1.457093 1.854705 20 1 0 -1.738543 -1.356112 2.122182 21 6 0 -0.961311 0.822074 1.522849 22 1 0 -0.070061 1.331417 1.872351 23 1 0 -1.769557 1.191644 2.138970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.376313 0.000000 3 H 3.159614 1.080903 0.000000 4 C 2.381655 1.517165 2.127268 0.000000 5 H 3.165096 2.127241 2.212584 1.080910 0.000000 6 C 1.329575 2.341905 3.155650 1.514789 2.303169 7 C 1.329194 1.512686 2.299816 2.348444 3.161302 8 O 2.148887 3.513390 4.287042 2.440734 3.010419 9 O 2.152699 2.440883 3.007308 3.521477 4.293963 10 C 3.680486 2.767127 3.476851 1.871287 2.455718 11 C 4.791267 3.152515 3.506928 2.685246 2.885107 12 C 4.760703 2.682369 2.902103 3.071048 3.418608 13 C 3.617763 1.826956 2.446057 2.646210 3.365948 14 H 4.231668 3.667567 4.309352 2.453945 2.781731 15 H 5.726642 4.123721 4.344129 3.499840 3.455357 16 H 5.680345 3.467037 3.439039 4.035558 4.248741 17 H 4.129485 2.347264 2.710718 3.528253 4.179655 18 C 3.554669 3.247261 4.214075 2.754449 3.666994 19 H 3.188328 3.620775 4.642455 2.934455 3.871948 20 H 4.611718 4.239733 5.153151 3.722136 4.532987 21 C 3.506685 2.746087 3.676606 3.160155 4.133503 22 H 3.097988 2.895115 3.858152 3.513487 4.545928 23 H 4.558962 3.698185 4.526086 4.157764 5.074818 6 7 8 9 10 6 C 0.000000 7 C 2.114776 0.000000 8 O 1.189001 3.216640 0.000000 9 O 3.220117 1.191179 4.228178 0.000000 10 C 2.661231 3.587680 3.147077 4.634686 0.000000 11 C 3.909246 4.366678 4.543096 5.310478 1.500621 12 C 4.296238 3.914587 5.221202 4.581293 2.542672 13 C 3.476629 2.641224 4.509680 3.181227 2.577158 14 H 3.015848 4.409963 3.112906 5.512661 1.079779 15 H 4.731988 5.384833 5.219093 6.358575 2.270148 16 H 5.307038 4.711075 6.266944 5.227339 3.579260 17 H 4.275605 2.933529 5.371016 3.082999 3.656420 18 C 2.845585 3.495959 3.230304 4.323130 1.551235 19 H 2.466432 3.516537 2.522472 4.351838 2.168911 20 H 3.866595 4.548439 4.084906 5.307092 2.152163 21 C 3.396320 2.850920 4.197983 3.289277 2.642915 22 H 3.381573 2.433694 4.193536 2.565010 3.444290 23 H 4.457551 3.851060 5.193524 4.111548 3.343897 11 12 13 14 15 11 C 0.000000 12 C 1.635958 0.000000 13 C 2.544095 1.501164 0.000000 14 H 2.077217 3.472537 3.656379 0.000000 15 H 1.071268 2.452011 3.580725 2.388566 0.000000 16 H 2.451702 1.071268 2.270343 4.447335 2.973172 17 H 3.474854 2.079698 1.079780 4.735192 4.449972 18 C 2.675601 3.173996 2.646678 2.126801 3.490816 19 H 3.552723 4.147100 3.452451 2.408480 4.308130 20 H 2.950118 3.587394 3.346942 2.429927 3.540030 21 C 3.172760 2.674966 1.550862 3.597879 4.180515 22 H 4.143874 3.553007 2.168979 4.356369 5.181426 23 H 3.586186 2.947897 2.149113 4.237087 4.483185 16 17 18 19 20 16 H 0.000000 17 H 2.391385 0.000000 18 C 4.181539 3.601576 0.000000 19 H 5.184513 4.364982 1.084409 0.000000 20 H 4.483769 4.240083 1.081408 1.722092 0.000000 21 C 3.491046 2.128069 1.780723 2.480504 2.389097 22 H 4.310885 2.412473 2.476051 2.788724 3.173178 23 H 3.538370 2.428199 2.388655 3.175968 2.548000 21 22 23 21 C 0.000000 22 H 1.084393 0.000000 23 H 1.081411 1.725952 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 8 0 -2.199839 0.092833 -0.022308 2 6 0 -0.237908 -0.798869 -1.023587 3 1 0 -0.114204 -1.172725 -2.030206 4 6 0 -0.143504 0.715122 -1.050182 5 1 0 0.022833 1.035269 -2.069105 6 6 0 -1.353631 1.098413 -0.223584 7 6 0 -1.479785 -1.012275 -0.186677 8 8 0 -1.715116 2.182471 0.104851 9 8 0 -1.964817 -2.037714 0.176812 10 6 0 1.291535 1.256593 0.021819 11 6 0 2.511600 0.697298 -0.649369 12 6 0 2.410166 -0.935218 -0.618346 13 6 0 1.131422 -1.315133 0.070111 14 1 0 1.391621 2.330785 -0.023113 15 1 0 3.305128 1.311101 -1.025102 16 1 0 3.121104 -1.655838 -0.968899 17 1 0 1.095471 -2.394304 0.065605 18 6 0 0.913453 0.910388 1.485898 19 1 0 0.037353 1.479143 1.777288 20 1 0 1.707438 1.256446 2.133413 21 6 0 0.801101 -0.866507 1.517452 22 1 0 -0.142344 -1.303365 1.825631 23 1 0 1.547074 -1.286104 2.178446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590221 0.8710471 0.6773003 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 470.9039050270 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) = 0.761776441569E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.61624 -1.48082 -1.40392 -1.39291 -1.20478 Alpha occ. eigenvalues -- -1.16790 -1.10457 -0.96570 -0.90256 -0.86629 Alpha occ. eigenvalues -- -0.83871 -0.80518 -0.69051 -0.68691 -0.67657 Alpha occ. eigenvalues -- -0.64595 -0.63655 -0.61041 -0.56772 -0.56037 Alpha occ. eigenvalues -- -0.55255 -0.53703 -0.52054 -0.50425 -0.49252 Alpha occ. eigenvalues -- -0.48303 -0.47355 -0.46900 -0.46583 -0.43176 Alpha occ. eigenvalues -- -0.43108 -0.41071 -0.40015 -0.33467 Alpha virt. eigenvalues -- -0.02136 0.01497 0.02653 0.06146 0.07041 Alpha virt. eigenvalues -- 0.07232 0.08803 0.10070 0.11013 0.11519 Alpha virt. eigenvalues -- 0.11669 0.11955 0.12977 0.13493 0.14561 Alpha virt. eigenvalues -- 0.15003 0.15085 0.15384 0.16154 0.16507 Alpha virt. eigenvalues -- 0.16646 0.16793 0.17226 0.17413 0.18959 Alpha virt. eigenvalues -- 0.19692 0.22491 0.23128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.205536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.189409 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.840864 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191892 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844350 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687355 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.685371 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263707 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263251 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.053706 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169707 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168105 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 C 4.058201 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840063 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839589 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906503 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150218 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.889862 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906317 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.147332 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892113 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905000 Mulliken charges: 1 1 O -0.205536 2 C -0.189409 3 H 0.159136 4 C -0.191892 5 H 0.155650 6 C 0.312645 7 C 0.314629 8 O -0.263707 9 O -0.263251 10 C -0.053706 11 C -0.169707 12 C -0.168105 13 C -0.058201 14 H 0.098450 15 H 0.159937 16 H 0.160411 17 H 0.093497 18 C -0.150218 19 H 0.110138 20 H 0.093683 21 C -0.147332 22 H 0.107887 23 H 0.095000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.205536 2 C -0.030273 4 C -0.036241 6 C 0.312645 7 C 0.314629 8 O -0.263707 9 O -0.263251 10 C 0.044744 11 C -0.009770 12 C -0.007694 13 C 0.035296 18 C 0.053603 21 C 0.055555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7277 Y= -0.2110 Z= -1.3479 Tot= 4.9207 N-N= 4.709039050270D+02 E-N=-8.438739486414D+02 KE=-4.711901678715D+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 8 0.072604892 0.002057894 0.042072617 2 6 -0.071714510 -0.024490078 0.069392386 3 1 0.001550116 0.022905965 -0.005108992 4 6 -0.058695865 0.005514810 0.063849348 5 1 0.003254754 -0.022430056 -0.005665648 6 6 -0.057353452 -0.051989483 -0.074229671 7 6 -0.055985129 0.054219635 -0.070707083 8 8 0.030531767 -0.083695899 0.034738679 9 8 0.025661909 0.078591229 0.033631648 10 6 0.015857194 0.037991051 -0.029099539 11 6 0.042764621 0.201116740 0.039498759 12 6 0.047960624 -0.200826366 0.035342038 13 6 0.021884367 -0.021617898 -0.034049910 14 1 0.013634098 -0.025158308 -0.006783765 15 1 -0.005029996 0.003182838 -0.006409935 16 1 -0.004849091 -0.003128238 -0.006269114 17 1 0.007343404 0.027864386 -0.002641301 18 6 -0.018229525 0.087658414 -0.056640055 19 1 0.022121423 0.007582516 0.004758427 20 1 -0.020142028 0.004142652 0.013308372 21 6 -0.015292322 -0.087923853 -0.057308093 22 1 0.021808572 -0.006863044 0.005000775 23 1 -0.019685822 -0.004704906 0.013320059 ------------------------------------------------------------------- Cartesian Forces: Max 0.201116740 RMS 0.051770763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186451685 RMS 0.024342109 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 --- 0.00474 0.00612 0.00739 0.01340 0.01501 Eigenvalues --- 0.01910 0.02280 0.02457 0.02496 0.02792 Eigenvalues --- 0.03080 0.03409 0.03761 0.03825 0.04039 Eigenvalues --- 0.04280 0.04401 0.04761 0.05225 0.05539 Eigenvalues --- 0.05571 0.05704 0.05822 0.06068 0.06162 Eigenvalues --- 0.06527 0.08011 0.08158 0.08285 0.08557 Eigenvalues --- 0.10533 0.11019 0.12106 0.13906 0.15411 Eigenvalues --- 0.15962 0.15967 0.16187 0.17878 0.18921 Eigenvalues --- 0.19209 0.21221 0.23012 0.25401 0.25930 Eigenvalues --- 0.27188 0.29481 0.29710 0.31871 0.32825 Eigenvalues --- 0.34306 0.35824 0.35825 0.35885 0.35885 Eigenvalues --- 0.36021 0.36021 0.37070 0.37070 0.52405 Eigenvalues --- 0.55361 1.01821 1.033231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D74 D72 1 0.60449 0.30355 0.29270 -0.28183 -0.28092 D73 D55 D51 D53 D70 1 -0.27812 -0.27157 -0.27144 -0.26803 0.01248 QST in optimization variable space. Eigenvectors 1 and 28 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05563 0.05563 0.16446 0.08158 2 R2 0.05577 0.05577 0.00200 0.00612 3 R3 0.00000 0.00000 -0.00153 0.00739 4 R4 -0.00156 -0.00156 -0.00060 0.01340 5 R5 -0.00021 -0.00021 -0.00019 0.01501 6 R6 -0.25562 -0.25562 -0.00358 0.01910 7 R7 0.00000 0.00000 -0.00053 0.02280 8 R8 -0.00076 -0.00076 -0.00634 0.02457 9 R9 -0.29350 -0.29350 -0.00799 0.02496 10 R10 -0.00048 -0.00048 0.00180 0.02792 11 R11 -0.00072 -0.00072 0.00144 0.03080 12 R12 0.32061 0.32061 0.01266 0.03409 13 R13 0.28378 0.28378 0.00788 0.03761 14 R14 0.01793 0.01793 -0.00690 0.03825 15 R15 0.00000 0.00000 -0.00334 0.04039 16 R16 0.00006 0.00006 -0.00249 0.04280 17 R17 -0.27476 -0.27476 -0.00030 0.04401 18 R18 0.00000 0.00000 0.00205 0.04761 19 R19 0.01754 0.01754 -0.00639 0.05225 20 R20 0.00000 0.00000 -0.00744 0.05539 21 R21 0.00000 0.00000 -0.00177 0.05571 22 R22 -0.00028 -0.00028 -0.00595 0.05704 23 R23 0.00058 0.00058 -0.00055 0.05822 24 R24 0.00000 0.00000 0.00783 0.06068 25 R25 -0.20274 -0.20274 0.00006 0.06162 26 R26 0.00046 0.00046 0.00081 0.06527 27 R27 0.00000 0.00000 -0.02089 0.08011 28 A1 0.07053 0.07053 -0.00031 0.00474 29 A2 0.03090 0.03090 -0.00910 0.08285 30 A3 -0.13045 -0.13045 0.00071 0.08557 31 A4 -0.01322 -0.01322 0.00953 0.10533 32 A5 0.03527 0.03527 -0.03922 0.11019 33 A6 0.04352 0.04352 -0.00677 0.12106 34 A7 0.06427 0.06427 0.00496 0.13906 35 A8 0.03082 0.03082 -0.03294 0.15411 36 A9 0.03525 0.03525 -0.01601 0.15962 37 A10 0.00291 0.00291 -0.00889 0.15967 38 A11 -0.13073 -0.13073 -0.05922 0.16187 39 A12 0.00270 0.00270 0.00266 0.17878 40 A13 0.07038 0.07038 -0.00502 0.18921 41 A14 -0.02992 -0.02992 -0.01828 0.19209 42 A15 0.04554 0.04554 -0.03948 0.21221 43 A16 -0.00055 -0.00055 -0.00063 0.23012 44 A17 -0.02998 -0.02998 -0.02064 0.25401 45 A18 0.04526 0.04526 -0.02407 0.25930 46 A19 -0.00006 -0.00006 -0.00135 0.27188 47 A20 -0.08720 -0.08720 -0.00057 0.29481 48 A21 -0.05435 -0.05435 -0.00522 0.29710 49 A22 0.03585 0.03585 -0.03029 0.31871 50 A23 0.00447 0.00447 0.00001 0.32825 51 A24 0.02154 0.02154 0.01220 0.34306 52 A25 0.04849 0.04849 0.01035 0.35824 53 A26 -0.13585 -0.13585 0.01044 0.35825 54 A27 0.03349 0.03349 0.00609 0.35885 55 A28 0.04827 0.04827 0.00607 0.35885 56 A29 -0.01391 -0.01391 0.01379 0.36021 57 A30 -0.03353 -0.03353 0.01257 0.36021 58 A31 0.04782 0.04782 0.00192 0.37070 59 A32 -0.03330 -0.03330 0.00188 0.37070 60 A33 -0.01372 -0.01372 0.06384 0.52405 61 A34 0.02499 0.02499 0.00148 0.55361 62 A35 0.04326 0.04326 0.04017 1.01821 63 A36 0.01130 0.01130 0.03844 1.03323 64 A37 0.04816 0.04816 0.000001000.00000 65 A38 -0.13521 -0.13521 0.000001000.00000 66 A39 0.03346 0.03346 0.000001000.00000 67 A40 -0.00062 -0.00062 0.000001000.00000 68 A41 0.00073 0.00073 0.000001000.00000 69 A42 0.03483 0.03483 0.000001000.00000 70 A43 -0.00009 -0.00009 0.000001000.00000 71 A44 -0.02939 -0.02939 0.000001000.00000 72 A45 -0.00404 -0.00404 0.000001000.00000 73 A46 -0.05402 -0.05402 0.000001000.00000 74 A47 0.03505 0.03505 0.000001000.00000 75 A48 -0.00075 -0.00075 0.000001000.00000 76 A49 0.00051 0.00051 0.000001000.00000 77 A50 -0.02914 -0.02914 0.000001000.00000 78 A51 -0.00398 -0.00398 0.000001000.00000 79 A52 -0.00020 -0.00020 0.000001000.00000 80 A53 -0.07257 -0.07257 0.000001000.00000 81 D1 -0.18030 -0.18030 0.000001000.00000 82 D2 -0.09309 -0.09309 0.000001000.00000 83 D3 0.17996 0.17996 0.000001000.00000 84 D4 0.09277 0.09277 0.000001000.00000 85 D5 0.00037 0.00037 0.000001000.00000 86 D6 -0.11661 -0.11661 0.000001000.00000 87 D7 -0.02276 -0.02276 0.000001000.00000 88 D8 0.11707 0.11707 0.000001000.00000 89 D9 0.00008 0.00008 0.000001000.00000 90 D10 0.09393 0.09393 0.000001000.00000 91 D11 0.02326 0.02326 0.000001000.00000 92 D12 -0.09373 -0.09373 0.000001000.00000 93 D13 0.00012 0.00012 0.000001000.00000 94 D14 -0.10330 -0.10330 0.000001000.00000 95 D15 0.00080 0.00080 0.000001000.00000 96 D16 -0.11552 -0.11552 0.000001000.00000 97 D17 -0.01143 -0.01143 0.000001000.00000 98 D18 -0.03787 -0.03787 0.000001000.00000 99 D19 0.06622 0.06622 0.000001000.00000 100 D20 0.13930 0.13930 0.000001000.00000 101 D21 0.05582 0.05582 0.000001000.00000 102 D22 -0.00800 -0.00800 0.000001000.00000 103 D23 0.08369 0.08369 0.000001000.00000 104 D24 0.00022 0.00022 0.000001000.00000 105 D25 -0.06361 -0.06361 0.000001000.00000 106 D26 0.00915 0.00915 0.000001000.00000 107 D27 -0.07432 -0.07432 0.000001000.00000 108 D28 -0.13814 -0.13814 0.000001000.00000 109 D29 0.11535 0.11535 0.000001000.00000 110 D30 0.01105 0.01105 0.000001000.00000 111 D31 0.10440 0.10440 0.000001000.00000 112 D32 0.00010 0.00010 0.000001000.00000 113 D33 0.07849 0.07849 0.000001000.00000 114 D34 -0.02582 -0.02582 0.000001000.00000 115 D35 -0.07590 -0.07590 0.000001000.00000 116 D36 0.00008 0.00008 0.000001000.00000 117 D37 0.05306 0.05306 0.000001000.00000 118 D38 -0.11672 -0.11672 0.000001000.00000 119 D39 -0.04074 -0.04074 0.000001000.00000 120 D40 0.01225 0.01225 0.000001000.00000 121 D41 -0.00526 -0.00526 0.000001000.00000 122 D42 0.07072 0.07072 0.000001000.00000 123 D43 0.12371 0.12371 0.000001000.00000 124 D44 -0.07833 -0.07833 0.000001000.00000 125 D45 0.02209 0.02209 0.000001000.00000 126 D46 0.05683 0.05683 0.000001000.00000 127 D47 -0.04371 -0.04371 0.000001000.00000 128 D48 0.10005 0.10005 0.000001000.00000 129 D49 -0.07518 -0.07518 0.000001000.00000 130 D50 0.04484 0.04484 0.000001000.00000 131 D51 0.02780 0.02780 0.000001000.00000 132 D52 0.00230 0.00230 0.000001000.00000 133 D53 -0.01474 -0.01474 0.000001000.00000 134 D54 0.01099 0.01099 0.000001000.00000 135 D55 -0.00606 -0.00606 0.000001000.00000 136 D56 -0.01619 -0.01619 0.000001000.00000 137 D57 -0.01616 -0.01616 0.000001000.00000 138 D58 -0.02990 -0.02990 0.000001000.00000 139 D59 0.01357 0.01357 0.000001000.00000 140 D60 0.01361 0.01361 0.000001000.00000 141 D61 -0.00013 -0.00013 0.000001000.00000 142 D62 0.01585 0.01585 0.000001000.00000 143 D63 0.01588 0.01588 0.000001000.00000 144 D64 0.00214 0.00214 0.000001000.00000 145 D65 -0.00046 -0.00046 0.000001000.00000 146 D66 -0.01919 -0.01919 0.000001000.00000 147 D67 0.01869 0.01869 0.000001000.00000 148 D68 -0.00004 -0.00004 0.000001000.00000 149 D69 -0.08295 -0.08295 0.000001000.00000 150 D70 -0.00180 -0.00180 0.000001000.00000 151 D71 -0.01109 -0.01109 0.000001000.00000 152 D72 -0.06628 -0.06628 0.000001000.00000 153 D73 0.01486 0.01486 0.000001000.00000 154 D74 0.00557 0.00557 0.000001000.00000 155 D75 0.06904 0.06904 0.000001000.00000 156 D76 0.05566 0.05566 0.000001000.00000 157 D77 0.05531 0.05531 0.000001000.00000 158 D78 0.00084 0.00084 0.000001000.00000 159 D79 -0.01253 -0.01253 0.000001000.00000 160 D80 -0.01289 -0.01289 0.000001000.00000 161 D81 -0.00215 -0.00215 0.000001000.00000 162 D82 -0.01552 -0.01552 0.000001000.00000 163 D83 -0.01588 -0.01588 0.000001000.00000 164 D84 -0.10332 -0.10332 0.000001000.00000 165 D85 -0.10281 -0.10281 0.000001000.00000 166 D86 -0.12852 -0.12852 0.000001000.00000 167 D87 0.00018 0.00018 0.000001000.00000 168 D88 -0.00755 -0.00755 0.000001000.00000 169 D89 0.01836 0.01836 0.000001000.00000 170 D90 0.00800 0.00800 0.000001000.00000 171 D91 0.00027 0.00027 0.000001000.00000 172 D92 0.02618 0.02618 0.000001000.00000 173 D93 -0.01812 -0.01812 0.000001000.00000 174 D94 -0.02585 -0.02585 0.000001000.00000 175 D95 0.00006 0.00006 0.000001000.00000 176 D96 0.05920 0.05920 0.000001000.00000 177 D97 0.08468 0.08468 0.000001000.00000 178 D98 0.05908 0.05908 0.000001000.00000 RFO step: Lambda0=2.102374624D-01 Lambda=-6.53192419D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02127732 RMS(Int)= 0.00060074 Iteration 2 RMS(Cart)= 0.00056084 RMS(Int)= 0.00034544 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00034544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51253 0.08767 0.00000 -0.00040 -0.00035 2.51219 R2 2.51181 0.08753 0.00000 -0.00055 -0.00042 2.51139 R3 2.04261 0.01215 0.00000 0.00422 0.00422 2.04683 R4 2.86703 0.02330 0.00000 0.01028 0.01106 2.87809 R5 2.85856 0.00353 0.00000 0.00095 0.00099 2.85955 R6 3.45245 -0.07071 0.00000 0.06175 0.06207 3.51452 R7 2.04262 0.01219 0.00000 0.00423 0.00423 2.04685 R8 2.86254 0.00258 0.00000 0.00068 0.00047 2.86300 R9 3.53622 -0.07298 0.00000 0.07730 0.07712 3.61334 R10 2.24689 0.07934 0.00000 0.01099 0.01154 2.25842 R11 2.25100 0.07413 0.00000 0.01050 0.01083 2.26183 R12 4.76678 0.00176 0.00000 -0.17387 -0.17396 4.59283 R13 4.84717 0.00291 0.00000 -0.15408 -0.15431 4.69285 R14 2.83576 -0.04247 0.00000 -0.02426 -0.02433 2.81143 R15 2.04049 0.02514 0.00000 0.00870 0.00870 2.04918 R16 2.93141 -0.03763 0.00000 -0.01669 -0.01657 2.91484 R17 3.09151 -0.18645 0.00000 0.01696 0.01680 3.10832 R18 2.02440 0.00383 0.00000 0.00129 0.00129 2.02570 R19 2.83679 -0.04272 0.00000 -0.02437 -0.02440 2.81239 R20 2.02440 0.00375 0.00000 0.00127 0.00127 2.02567 R21 2.04049 0.02758 0.00000 0.00954 0.00954 2.05003 R22 2.93070 -0.03657 0.00000 -0.01631 -0.01619 2.91452 R23 2.04924 0.02417 0.00000 0.00737 0.00721 2.05644 R24 2.04356 0.02087 0.00000 0.00726 0.00726 2.05082 R25 3.36508 -0.08080 0.00000 0.02962 0.02888 3.39396 R26 2.04921 0.02365 0.00000 0.00719 0.00705 2.05626 R27 2.04357 0.02069 0.00000 0.00719 0.00719 2.05076 A1 1.83932 0.00119 0.00000 -0.02296 -0.02425 1.81508 A2 1.89832 0.00134 0.00000 -0.00996 -0.01025 1.88808 A3 2.16566 -0.01373 0.00000 0.05406 0.05435 2.22002 A4 1.95410 -0.00072 0.00000 0.00082 0.00062 1.95472 A5 1.77375 0.01976 0.00000 -0.00887 -0.00953 1.76422 A6 1.81919 -0.00886 0.00000 -0.02328 -0.02324 1.79595 A7 1.81755 0.00372 0.00000 -0.02562 -0.02616 1.79139 A8 1.89828 0.00252 0.00000 -0.00863 -0.00895 1.88933 A9 1.76525 0.02184 0.00000 -0.00765 -0.00798 1.75727 A10 1.90332 -0.01577 0.00000 -0.00910 -0.00911 1.89421 A11 2.16806 -0.01392 0.00000 0.05421 0.05438 2.22244 A12 1.91378 0.00144 0.00000 -0.00586 -0.00567 1.90811 A13 1.79960 0.00278 0.00000 -0.02861 -0.02904 1.77056 A14 1.98196 -0.02133 0.00000 -0.00017 -0.00129 1.98067 A15 2.04233 0.00577 0.00000 -0.01567 -0.01486 2.02747 A16 2.24504 0.01771 0.00000 0.01038 0.01016 2.25520 A17 1.97780 -0.01999 0.00000 0.00074 -0.00021 1.97759 A18 2.04588 0.00443 0.00000 -0.01601 -0.01546 2.03042 A19 2.24537 0.01757 0.00000 0.00961 0.00946 2.25483 A20 1.28462 -0.02819 0.00000 0.03231 0.03255 1.31717 A21 1.22429 -0.02450 0.00000 0.01727 0.01727 1.24156 A22 1.83322 0.00027 0.00000 -0.01652 -0.01679 1.81643 A23 1.91251 -0.01036 0.00000 -0.01054 -0.01078 1.90173 A24 1.86418 0.00994 0.00000 -0.00692 -0.00695 1.85723 A25 1.85127 0.01208 0.00000 -0.01329 -0.01356 1.83771 A26 2.13782 -0.01894 0.00000 0.05187 0.05195 2.18977 A27 1.85865 0.00608 0.00000 -0.00931 -0.00939 1.84925 A28 1.88918 0.02131 0.00000 -0.01083 -0.01115 1.87803 A29 2.14787 -0.00321 0.00000 0.00572 0.00587 2.15374 A30 2.24508 -0.01814 0.00000 0.00481 0.00497 2.25006 A31 1.89026 0.02060 0.00000 -0.01121 -0.01150 1.87876 A32 2.24453 -0.01757 0.00000 0.00515 0.00529 2.24983 A33 2.14736 -0.00307 0.00000 0.00578 0.00591 2.15327 A34 1.86753 0.00022 0.00000 -0.01227 -0.01293 1.85460 A35 1.82861 -0.00620 0.00000 -0.02433 -0.02453 1.80409 A36 1.89368 0.00883 0.00000 -0.00298 -0.00329 1.89039 A37 1.85395 0.01099 0.00000 -0.01430 -0.01457 1.83938 A38 2.13676 -0.01837 0.00000 0.05284 0.05293 2.18968 A39 1.86076 0.00562 0.00000 -0.01047 -0.01059 1.85017 A40 1.91078 -0.00662 0.00000 -0.00141 -0.00070 1.91007 A41 1.89100 0.00797 0.00000 0.00331 0.00293 1.89393 A42 1.82844 0.00012 0.00000 -0.01360 -0.01371 1.81473 A43 1.83842 0.00002 0.00000 0.00294 0.00326 1.84168 A44 2.05739 0.01573 0.00000 0.01850 0.01753 2.07492 A45 1.93375 -0.01729 0.00000 -0.01036 -0.00998 1.92377 A46 2.12865 0.01547 0.00000 0.02895 0.02787 2.15652 A47 1.83245 -0.00027 0.00000 -0.01421 -0.01447 1.81798 A48 1.91133 -0.00548 0.00000 0.00046 0.00105 1.91239 A49 1.88732 0.00754 0.00000 0.00250 0.00232 1.88964 A50 2.05096 0.01503 0.00000 0.01708 0.01641 2.06737 A51 1.93316 -0.01691 0.00000 -0.00952 -0.00917 1.92398 A52 1.84433 -0.00001 0.00000 0.00306 0.00317 1.84750 A53 2.15414 0.01217 0.00000 0.03516 0.03484 2.18898 D1 0.39231 -0.00554 0.00000 0.08674 0.08612 0.47843 D2 -2.91179 0.00873 0.00000 0.05615 0.05587 -2.85593 D3 -0.39274 0.00623 0.00000 -0.08566 -0.08505 -0.47778 D4 2.91296 -0.00707 0.00000 -0.05421 -0.05397 2.85900 D5 0.00063 -0.00040 0.00000 -0.00020 -0.00021 0.00043 D6 2.30869 -0.00175 0.00000 0.05514 0.05502 2.36371 D7 -2.08579 0.00562 0.00000 0.01732 0.01697 -2.06882 D8 -2.31002 0.00262 0.00000 -0.05396 -0.05374 -2.36376 D9 -0.00197 0.00126 0.00000 0.00138 0.00149 -0.00048 D10 1.88674 0.00863 0.00000 -0.03644 -0.03656 1.85018 D11 2.08773 -0.00533 0.00000 -0.01652 -0.01624 2.07149 D12 -1.88740 -0.00668 0.00000 0.03882 0.03899 -1.84841 D13 0.00131 0.00069 0.00000 0.00099 0.00094 0.00224 D14 -1.89583 -0.01482 0.00000 0.03831 0.03827 -1.85756 D15 1.05865 -0.00184 0.00000 -0.00067 -0.00082 1.05783 D16 0.24043 -0.00380 0.00000 0.05266 0.05250 0.29293 D17 -3.08828 0.00918 0.00000 0.01369 0.01341 -3.07487 D18 2.12713 -0.00564 0.00000 0.01706 0.01734 2.14447 D19 -1.20158 0.00734 0.00000 -0.02191 -0.02175 -1.22333 D20 0.90704 0.01398 0.00000 -0.05441 -0.05414 0.85290 D21 -1.05655 0.00427 0.00000 -0.02258 -0.02258 -1.07913 D22 -3.03889 -0.00299 0.00000 0.00233 0.00221 -3.03668 D23 -1.14191 0.01794 0.00000 -0.02937 -0.02905 -1.17096 D24 -3.10549 0.00823 0.00000 0.00247 0.00251 -3.10298 D25 1.19535 0.00097 0.00000 0.02737 0.02730 1.22266 D26 -2.99476 -0.00178 0.00000 -0.00330 -0.00324 -2.99800 D27 1.32484 -0.01148 0.00000 0.02854 0.02832 1.35316 D28 -0.65750 -0.01875 0.00000 0.05344 0.05311 -0.60439 D29 -0.23709 0.00147 0.00000 -0.05522 -0.05523 -0.29232 D30 3.09008 -0.01277 0.00000 -0.01714 -0.01703 3.07305 D31 1.89281 0.01600 0.00000 -0.03852 -0.03825 1.85456 D32 -1.06321 0.00176 0.00000 -0.00044 -0.00004 -1.06325 D33 -2.20577 0.01019 0.00000 -0.03397 -0.03439 -2.24016 D34 1.12140 -0.00405 0.00000 0.00411 0.00381 1.12521 D35 1.11943 -0.01882 0.00000 0.02415 0.02414 1.14357 D36 3.10147 -0.00941 0.00000 -0.00424 -0.00416 3.09731 D37 -1.17503 -0.00215 0.00000 -0.02411 -0.02396 -1.19899 D38 -0.95735 -0.01328 0.00000 0.04358 0.04358 -0.91377 D39 1.02469 -0.00387 0.00000 0.01519 0.01528 1.03997 D40 3.03136 0.00339 0.00000 -0.00468 -0.00451 3.02685 D41 2.98479 0.00122 0.00000 0.00011 0.00023 2.98502 D42 -1.31635 0.01063 0.00000 -0.02827 -0.02807 -1.34442 D43 0.69033 0.01789 0.00000 -0.04814 -0.04787 0.64246 D44 1.87887 -0.00521 0.00000 0.03447 0.03506 1.91393 D45 -1.45373 0.00709 0.00000 -0.00322 -0.00270 -1.45643 D46 -1.84034 0.00353 0.00000 -0.02390 -0.02417 -1.86451 D47 1.49456 -0.00776 0.00000 0.01473 0.01443 1.50898 D48 0.64861 -0.00292 0.00000 -0.05055 -0.05078 0.59783 D49 -0.69939 0.00206 0.00000 0.03478 0.03498 -0.66441 D50 -1.11148 -0.00565 0.00000 -0.02274 -0.02238 -1.13385 D51 2.07552 -0.00451 0.00000 -0.01637 -0.01619 2.05933 D52 -3.13617 0.00063 0.00000 0.00247 0.00266 -3.13351 D53 0.05082 0.00177 0.00000 0.00884 0.00885 0.05967 D54 1.01327 -0.00511 0.00000 -0.01059 -0.01038 1.00289 D55 -2.08292 -0.00396 0.00000 -0.00422 -0.00419 -2.08711 D56 -1.09883 -0.00438 0.00000 0.00519 0.00581 -1.09302 D57 -3.09517 -0.00523 0.00000 0.00067 0.00074 -3.09444 D58 1.12317 0.01089 0.00000 0.01812 0.01789 1.14106 D59 3.07412 -0.00005 0.00000 -0.00344 -0.00285 3.07127 D60 1.07778 -0.00090 0.00000 -0.00797 -0.00792 1.06986 D61 -0.98706 0.01523 0.00000 0.00949 0.00923 -0.97784 D62 0.94380 -0.00851 0.00000 -0.01489 -0.01432 0.92949 D63 -1.05253 -0.00936 0.00000 -0.01942 -0.01939 -1.07193 D64 -3.11738 0.00677 0.00000 -0.00196 -0.00224 -3.11962 D65 0.00046 -0.00021 0.00000 -0.00020 -0.00023 0.00024 D66 -3.09290 0.00050 0.00000 0.00624 0.00607 -3.08683 D67 3.09334 -0.00083 0.00000 -0.00704 -0.00688 3.08647 D68 -0.00002 -0.00013 0.00000 -0.00060 -0.00058 -0.00061 D69 1.18850 0.00305 0.00000 0.03886 0.03864 1.22714 D70 3.13470 0.00099 0.00000 -0.00033 -0.00041 3.13429 D71 -1.01007 0.00541 0.00000 0.01121 0.01093 -0.99914 D72 -1.99805 0.00185 0.00000 0.03287 0.03279 -1.96525 D73 -0.05185 -0.00020 0.00000 -0.00632 -0.00626 -0.05811 D74 2.08657 0.00421 0.00000 0.00522 0.00508 2.09165 D75 -1.20534 -0.00906 0.00000 -0.03566 -0.03545 -1.24079 D76 1.01174 0.00581 0.00000 -0.02372 -0.02417 0.98757 D77 3.01337 0.00701 0.00000 -0.01851 -0.01860 2.99477 D78 0.98155 -0.01556 0.00000 -0.01121 -0.01077 0.97078 D79 -3.08456 -0.00069 0.00000 0.00073 0.00052 -3.08405 D80 -1.08293 0.00051 0.00000 0.00594 0.00608 -1.07685 D81 3.11681 -0.00871 0.00000 -0.00123 -0.00093 3.11588 D82 -0.94930 0.00616 0.00000 0.01071 0.01035 -0.93895 D83 1.05234 0.00736 0.00000 0.01592 0.01592 1.06825 D84 0.51728 -0.01779 0.00000 0.04132 0.04182 0.55909 D85 2.54722 -0.01168 0.00000 0.04606 0.04663 2.59385 D86 -1.56893 -0.02371 0.00000 0.04753 0.04834 -1.52059 D87 0.00203 0.00051 0.00000 0.00111 0.00099 0.00302 D88 -2.12656 -0.00181 0.00000 0.00067 0.00056 -2.12600 D89 2.03527 0.00097 0.00000 -0.00852 -0.00854 2.02672 D90 2.13088 0.00208 0.00000 0.00042 0.00034 2.13122 D91 0.00228 -0.00024 0.00000 -0.00002 -0.00008 0.00220 D92 -2.11907 0.00254 0.00000 -0.00922 -0.00919 -2.12826 D93 -2.03358 -0.00053 0.00000 0.00982 0.00973 -2.02385 D94 2.12101 -0.00285 0.00000 0.00938 0.00931 2.13032 D95 -0.00034 -0.00007 0.00000 0.00019 0.00020 -0.00014 D96 -0.42916 0.01678 0.00000 -0.01822 -0.01845 -0.44761 D97 1.65829 0.02261 0.00000 -0.02473 -0.02532 1.63297 D98 -2.45823 0.01065 0.00000 -0.02300 -0.02338 -2.48160 Item Value Threshold Converged? Maximum Force 0.186452 0.000450 NO RMS Force 0.024342 0.000300 NO Maximum Displacement 0.108244 0.001800 NO RMS Displacement 0.021229 0.001200 NO Predicted change in Energy= 2.788883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.183679 0.077811 0.132349 2 6 0 0.220073 0.815797 -0.984343 3 1 0 0.097150 1.157521 -2.004782 4 6 0 0.237563 -0.707101 -0.992087 5 1 0 0.122902 -1.042454 -2.015612 6 6 0 1.401174 -0.979377 -0.060845 7 6 0 1.373728 1.115192 -0.052008 8 8 0 1.818688 -2.024557 0.341096 9 8 0 1.762559 2.171369 0.355294 10 6 0 -1.237222 -1.337047 0.049206 11 6 0 -2.434694 -0.894911 -0.714969 12 6 0 -2.452209 0.749812 -0.704370 13 6 0 -1.264021 1.208661 0.065411 14 1 0 -1.257868 -2.420576 0.011476 15 1 0 -3.152864 -1.573351 -1.130944 16 1 0 -3.184593 1.417913 -1.112177 17 1 0 -1.307359 2.292391 0.042875 18 6 0 -0.924687 -0.969704 1.514328 19 1 0 -0.023269 -1.489100 1.833549 20 1 0 -1.720336 -1.355407 2.143564 21 6 0 -0.940689 0.826205 1.524130 22 1 0 -0.044233 1.350848 1.848372 23 1 0 -1.743028 1.190985 2.157284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.376420 0.000000 3 H 3.175958 1.083134 0.000000 4 C 2.380717 1.523019 2.126518 0.000000 5 H 3.180493 2.127453 2.200152 1.083149 0.000000 6 C 1.329392 2.338909 3.169495 1.515036 2.336465 7 C 1.328973 1.513210 2.333403 2.344222 3.174231 8 O 2.144002 3.518518 4.311897 2.452146 3.065010 9 O 2.147098 2.451829 3.061280 3.525144 4.317213 10 C 3.702877 2.797619 3.496038 1.912096 2.490018 11 C 4.795155 3.169681 3.505186 2.693144 2.873106 12 C 4.758482 2.687719 2.890766 3.072499 3.400407 13 C 3.629041 1.859802 2.478124 2.653903 3.364778 14 H 4.254503 3.694601 4.324828 2.485849 2.813330 15 H 5.727210 4.135968 4.334033 3.502095 3.434404 16 H 5.671249 3.459861 3.410921 4.030044 4.220085 17 H 4.135180 2.359779 2.730105 3.529148 4.171835 18 C 3.559366 3.277476 4.237141 2.775230 3.682826 19 H 3.196859 3.648600 4.663891 2.943429 3.877744 20 H 4.619570 4.273537 5.179463 3.753129 4.560067 21 C 3.501260 2.764039 3.693250 3.173429 4.141604 22 H 3.086899 2.894894 3.860590 3.518916 4.548208 23 H 4.556155 3.723486 4.550842 4.176603 5.087534 6 7 8 9 10 6 C 0.000000 7 C 2.094768 0.000000 8 O 1.195105 3.195395 0.000000 9 O 3.198588 1.196910 4.196325 0.000000 10 C 2.664802 3.583404 3.145863 4.626160 0.000000 11 C 3.892158 4.357077 4.525774 5.307021 1.487746 12 C 4.272327 3.898317 5.199104 4.572525 2.529635 13 C 3.450611 2.642016 4.475801 3.189205 2.545901 14 H 3.025358 4.408059 3.119403 5.507009 1.084382 15 H 4.715631 5.374236 5.204500 6.355566 2.262361 16 H 5.280299 4.689765 6.244631 5.214929 3.568034 17 H 4.248690 2.929680 5.338271 3.088147 3.630121 18 C 2.809073 3.476049 3.164695 4.293132 1.542467 19 H 2.424373 3.505605 2.430419 4.332834 2.163489 20 H 3.839875 4.527431 4.027572 5.269404 2.149436 21 C 3.355084 2.815005 4.140117 3.237776 2.634956 22 H 3.341296 2.382770 4.139531 2.483351 3.447463 23 H 4.417757 3.821111 5.130699 4.061707 3.330282 11 12 13 14 15 11 C 0.000000 12 C 1.644850 0.000000 13 C 2.530709 1.488253 0.000000 14 H 2.059197 3.462693 3.629643 0.000000 15 H 1.071953 2.463731 3.569116 2.369372 0.000000 16 H 2.463590 1.071938 2.262542 4.439466 2.991491 17 H 3.464695 2.061216 1.084830 4.713331 4.441588 18 C 2.693601 3.195729 2.638140 2.115326 3.510930 19 H 3.558508 4.165754 3.455965 2.389945 4.311576 20 H 2.982210 3.616395 3.331875 2.427810 3.580788 21 C 3.194974 2.693834 1.542296 3.595874 4.207256 22 H 4.162746 3.560349 2.164959 4.367005 5.204887 23 H 3.616518 2.981046 2.146087 4.228859 4.521243 16 17 18 19 20 16 H 0.000000 17 H 2.371259 0.000000 18 C 4.207899 3.599010 0.000000 19 H 5.207878 4.376651 1.088223 0.000000 20 H 4.520531 4.229642 1.085248 1.730323 0.000000 21 C 3.512170 2.116191 1.796006 2.509588 2.398119 22 H 4.316388 2.396207 2.504345 2.840064 3.196917 23 H 3.580360 2.423556 2.398260 3.200817 2.546530 21 22 23 21 C 0.000000 22 H 1.088125 0.000000 23 H 1.085217 1.734038 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 8 0 -2.205554 0.110073 -0.073924 2 6 0 -0.245530 -0.813399 -1.050080 3 1 0 -0.088708 -1.187265 -2.054476 4 6 0 -0.134239 0.705134 -1.085541 5 1 0 0.071557 1.006452 -2.105378 6 6 0 -1.326350 1.094068 -0.235284 7 6 0 -1.475933 -0.994819 -0.188106 8 8 0 -1.678535 2.179141 0.120889 9 8 0 -1.976827 -2.005578 0.211976 10 6 0 1.320853 1.234155 0.036491 11 6 0 2.521971 0.676982 -0.641936 12 6 0 2.400272 -0.962861 -0.601496 13 6 0 1.132191 -1.303980 0.098866 14 1 0 1.434945 2.311101 -0.018779 15 1 0 3.319136 1.283899 -1.023071 16 1 0 3.097708 -1.698492 -0.950038 17 1 0 1.085457 -2.387803 0.098085 18 6 0 0.888165 0.927418 1.484903 19 1 0 0.015602 1.526894 1.736875 20 1 0 1.672862 1.260037 2.156749 21 6 0 0.752284 -0.862944 1.527094 22 1 0 -0.203548 -1.303938 1.802641 23 1 0 1.480212 -1.278495 2.216394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614347 0.8714316 0.6823980 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 471.0683861541 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003600 0.003853 0.004454 Ang= 0.79 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) = 0.101119257531 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0021 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 8 0.071280258 0.001868845 0.040466852 2 6 -0.069321419 -0.034883213 0.070146360 3 1 0.003116286 0.024164147 -0.001404836 4 6 -0.055499031 0.014183455 0.063662324 5 1 0.004956027 -0.023579287 -0.001983745 6 6 -0.048198759 -0.071587818 -0.077396080 7 6 -0.047481391 0.073529771 -0.073894309 8 8 0.022441201 -0.072243255 0.032969298 9 8 0.018574025 0.068038509 0.031637422 10 6 0.016932254 0.023508619 -0.030440396 11 6 0.037852279 0.202795540 0.039923157 12 6 0.041881256 -0.202985793 0.036138199 13 6 0.023563384 -0.004946089 -0.035736391 14 1 0.014477744 -0.023394431 -0.006759413 15 1 -0.004421843 0.003682760 -0.007028533 16 1 -0.004265329 -0.003614473 -0.006826397 17 1 0.007765482 0.026017017 -0.002276545 18 6 -0.020247705 0.088557442 -0.052272768 19 1 0.019492673 0.009106160 0.004577840 20 1 -0.017355178 0.005167209 0.012278665 21 6 -0.017751071 -0.089319394 -0.052887669 22 1 0.019123812 -0.008529109 0.004790335 23 1 -0.016914954 -0.005536614 0.012316632 ------------------------------------------------------------------- Cartesian Forces: Max 0.202985793 RMS 0.051532293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184349171 RMS 0.023644627 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 --- 0.00474 0.00602 0.00753 0.01347 0.01526 Eigenvalues --- 0.01894 0.02236 0.02278 0.02460 0.02685 Eigenvalues --- 0.03052 0.03358 0.03448 0.03696 0.03790 Eigenvalues --- 0.03968 0.04146 0.04315 0.04771 0.05266 Eigenvalues --- 0.05420 0.05496 0.05572 0.05822 0.06040 Eigenvalues --- 0.06229 0.06476 0.08189 0.08404 0.08565 Eigenvalues --- 0.10802 0.11601 0.12025 0.13756 0.15402 Eigenvalues --- 0.15954 0.15957 0.16715 0.17932 0.18856 Eigenvalues --- 0.19215 0.20764 0.23093 0.25351 0.25838 Eigenvalues --- 0.27074 0.29493 0.29665 0.31791 0.32632 Eigenvalues --- 0.34274 0.35825 0.35826 0.35883 0.35885 Eigenvalues --- 0.35993 0.36021 0.37070 0.37070 0.52047 Eigenvalues --- 0.54777 1.01780 1.033601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D74 D72 1 0.60473 0.30403 0.29240 -0.28204 -0.28118 D73 D55 D51 D53 D70 1 -0.27821 -0.27103 -0.27092 -0.26746 0.01277 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06135 0.06135 0.17510 0.03358 2 R2 0.06122 0.06122 0.00295 0.00602 3 R3 0.00075 0.00075 -0.00141 0.00753 4 R4 -0.00612 -0.00612 -0.00055 0.01347 5 R5 -0.00093 -0.00093 -0.00014 0.01526 6 R6 -0.26476 -0.26476 -0.00314 0.01894 7 R7 0.00076 0.00076 -0.01240 0.02236 8 R8 -0.00068 -0.00068 -0.00621 0.02278 9 R9 -0.30099 -0.30099 0.00035 0.02460 10 R10 0.00104 0.00104 0.00093 0.02685 11 R11 0.00159 0.00159 0.00064 0.03052 12 R12 0.31209 0.31209 -0.00025 0.00474 13 R13 0.27681 0.27681 0.00856 0.03448 14 R14 0.01602 0.01602 0.00537 0.03696 15 R15 0.00155 0.00155 -0.00800 0.03790 16 R16 -0.00380 -0.00380 -0.00272 0.03968 17 R17 -0.28610 -0.28610 -0.00024 0.04146 18 R18 0.00023 0.00023 -0.00039 0.04315 19 R19 0.01573 0.01573 -0.00219 0.04771 20 R20 0.00023 0.00023 0.00170 0.05266 21 R21 0.00170 0.00170 -0.00888 0.05420 22 R22 -0.00413 -0.00413 -0.00275 0.05496 23 R23 0.00230 0.00230 -0.00292 0.05572 24 R24 0.00130 0.00130 -0.00148 0.05822 25 R25 -0.21138 -0.21138 0.00440 0.06040 26 R26 0.00208 0.00208 -0.00025 0.06229 27 R27 0.00128 0.00128 0.00014 0.06476 28 A1 0.07543 0.07543 -0.01027 0.08189 29 A2 0.03145 0.03145 -0.00114 0.08404 30 A3 -0.13074 -0.13074 -0.00612 0.08565 31 A4 -0.01180 -0.01180 0.00571 0.10802 32 A5 0.03978 0.03978 -0.02988 0.11601 33 A6 0.04127 0.04127 -0.01119 0.12025 34 A7 0.06567 0.06567 0.00436 0.13756 35 A8 0.03159 0.03159 -0.03056 0.15402 36 A9 0.03840 0.03840 -0.00121 0.15954 37 A10 0.00042 0.00042 -0.00787 0.15957 38 A11 -0.13046 -0.13046 -0.06270 0.16715 39 A12 0.00244 0.00244 -0.00515 0.17932 40 A13 0.07072 0.07072 -0.00438 0.18856 41 A14 -0.02794 -0.02794 -0.02174 0.19215 42 A15 0.04642 0.04642 -0.04224 0.20764 43 A16 -0.00036 -0.00036 -0.00089 0.23093 44 A17 -0.02865 -0.02865 -0.01521 0.25351 45 A18 0.04696 0.04696 -0.02535 0.25838 46 A19 -0.00005 -0.00005 -0.00137 0.27074 47 A20 -0.08748 -0.08748 -0.00061 0.29493 48 A21 -0.05365 -0.05365 -0.00682 0.29665 49 A22 0.04328 0.04328 -0.02592 0.31791 50 A23 0.00379 0.00379 0.00034 0.32632 51 A24 0.02308 0.02308 0.01110 0.34274 52 A25 0.04709 0.04709 0.00060 0.35825 53 A26 -0.13960 -0.13960 0.01152 0.35826 54 A27 0.03338 0.03338 0.00637 0.35883 55 A28 0.04840 0.04840 0.00072 0.35885 56 A29 -0.01319 -0.01319 0.01811 0.35993 57 A30 -0.03425 -0.03425 0.00056 0.36021 58 A31 0.04802 0.04802 0.00110 0.37070 59 A32 -0.03402 -0.03402 0.00210 0.37070 60 A33 -0.01306 -0.01306 0.06258 0.52047 61 A34 0.03441 0.03441 0.00192 0.54777 62 A35 0.04251 0.04251 0.03408 1.01780 63 A36 0.01414 0.01414 0.03077 1.03360 64 A37 0.04701 0.04701 0.000001000.00000 65 A38 -0.13897 -0.13897 0.000001000.00000 66 A39 0.03349 0.03349 0.000001000.00000 67 A40 -0.00369 -0.00369 0.000001000.00000 68 A41 0.00108 0.00108 0.000001000.00000 69 A42 0.03409 0.03409 0.000001000.00000 70 A43 -0.00570 -0.00570 0.000001000.00000 71 A44 -0.01796 -0.01796 0.000001000.00000 72 A45 -0.00653 -0.00653 0.000001000.00000 73 A46 -0.05085 -0.05085 0.000001000.00000 74 A47 0.03497 0.03497 0.000001000.00000 75 A48 -0.00319 -0.00319 0.000001000.00000 76 A49 -0.00011 -0.00011 0.000001000.00000 77 A50 -0.01942 -0.01942 0.000001000.00000 78 A51 -0.00633 -0.00633 0.000001000.00000 79 A52 -0.00465 -0.00465 0.000001000.00000 80 A53 -0.07222 -0.07222 0.000001000.00000 81 D1 -0.17404 -0.17404 0.000001000.00000 82 D2 -0.08751 -0.08751 0.000001000.00000 83 D3 0.17384 0.17384 0.000001000.00000 84 D4 0.08774 0.08774 0.000001000.00000 85 D5 0.00039 0.00039 0.000001000.00000 86 D6 -0.11348 -0.11348 0.000001000.00000 87 D7 -0.02048 -0.02048 0.000001000.00000 88 D8 0.11382 0.11382 0.000001000.00000 89 D9 -0.00005 -0.00005 0.000001000.00000 90 D10 0.09295 0.09295 0.000001000.00000 91 D11 0.02139 0.02139 0.000001000.00000 92 D12 -0.09248 -0.09248 0.000001000.00000 93 D13 0.00052 0.00052 0.000001000.00000 94 D14 -0.10464 -0.10464 0.000001000.00000 95 D15 0.00094 0.00094 0.000001000.00000 96 D16 -0.11334 -0.11334 0.000001000.00000 97 D17 -0.00776 -0.00776 0.000001000.00000 98 D18 -0.04046 -0.04046 0.000001000.00000 99 D19 0.06513 0.06513 0.000001000.00000 100 D20 0.13696 0.13696 0.000001000.00000 101 D21 0.05548 0.05548 0.000001000.00000 102 D22 -0.00699 -0.00699 0.000001000.00000 103 D23 0.08237 0.08237 0.000001000.00000 104 D24 0.00089 0.00089 0.000001000.00000 105 D25 -0.06158 -0.06158 0.000001000.00000 106 D26 0.00849 0.00849 0.000001000.00000 107 D27 -0.07299 -0.07299 0.000001000.00000 108 D28 -0.13546 -0.13546 0.000001000.00000 109 D29 0.11346 0.11346 0.000001000.00000 110 D30 0.00732 0.00732 0.000001000.00000 111 D31 0.10490 0.10490 0.000001000.00000 112 D32 -0.00125 -0.00125 0.000001000.00000 113 D33 0.08177 0.08177 0.000001000.00000 114 D34 -0.02438 -0.02438 0.000001000.00000 115 D35 -0.07678 -0.07678 0.000001000.00000 116 D36 -0.00145 -0.00145 0.000001000.00000 117 D37 0.05069 0.05069 0.000001000.00000 118 D38 -0.11633 -0.11633 0.000001000.00000 119 D39 -0.04100 -0.04100 0.000001000.00000 120 D40 0.01114 0.01114 0.000001000.00000 121 D41 -0.00594 -0.00594 0.000001000.00000 122 D42 0.06939 0.06939 0.000001000.00000 123 D43 0.12153 0.12153 0.000001000.00000 124 D44 -0.07920 -0.07920 0.000001000.00000 125 D45 0.02126 0.02126 0.000001000.00000 126 D46 0.05650 0.05650 0.000001000.00000 127 D47 -0.04343 -0.04343 0.000001000.00000 128 D48 0.09627 0.09627 0.000001000.00000 129 D49 -0.07230 -0.07230 0.000001000.00000 130 D50 0.04257 0.04257 0.000001000.00000 131 D51 0.02508 0.02508 0.000001000.00000 132 D52 0.00152 0.00152 0.000001000.00000 133 D53 -0.01597 -0.01597 0.000001000.00000 134 D54 0.01455 0.01455 0.000001000.00000 135 D55 -0.00294 -0.00294 0.000001000.00000 136 D56 -0.02442 -0.02442 0.000001000.00000 137 D57 -0.01629 -0.01629 0.000001000.00000 138 D58 -0.02651 -0.02651 0.000001000.00000 139 D59 -0.00190 -0.00190 0.000001000.00000 140 D60 0.00623 0.00623 0.000001000.00000 141 D61 -0.00399 -0.00399 0.000001000.00000 142 D62 0.00609 0.00609 0.000001000.00000 143 D63 0.01422 0.01422 0.000001000.00000 144 D64 0.00399 0.00399 0.000001000.00000 145 D65 -0.00038 -0.00038 0.000001000.00000 146 D66 -0.02000 -0.02000 0.000001000.00000 147 D67 0.01944 0.01944 0.000001000.00000 148 D68 -0.00018 -0.00018 0.000001000.00000 149 D69 -0.08095 -0.08095 0.000001000.00000 150 D70 -0.00103 -0.00103 0.000001000.00000 151 D71 -0.01399 -0.01399 0.000001000.00000 152 D72 -0.06364 -0.06364 0.000001000.00000 153 D73 0.01629 0.01629 0.000001000.00000 154 D74 0.00332 0.00332 0.000001000.00000 155 D75 0.06516 0.06516 0.000001000.00000 156 D76 0.06218 0.06218 0.000001000.00000 157 D77 0.05492 0.05492 0.000001000.00000 158 D78 0.00331 0.00331 0.000001000.00000 159 D79 0.00033 0.00033 0.000001000.00000 160 D80 -0.00694 -0.00694 0.000001000.00000 161 D81 -0.00464 -0.00464 0.000001000.00000 162 D82 -0.00762 -0.00762 0.000001000.00000 163 D83 -0.01489 -0.01489 0.000001000.00000 164 D84 -0.09979 -0.09979 0.000001000.00000 165 D85 -0.10336 -0.10336 0.000001000.00000 166 D86 -0.12981 -0.12981 0.000001000.00000 167 D87 0.00086 0.00086 0.000001000.00000 168 D88 -0.01049 -0.01049 0.000001000.00000 169 D89 0.01645 0.01645 0.000001000.00000 170 D90 0.01203 0.01203 0.000001000.00000 171 D91 0.00068 0.00068 0.000001000.00000 172 D92 0.02762 0.02762 0.000001000.00000 173 D93 -0.01556 -0.01556 0.000001000.00000 174 D94 -0.02691 -0.02691 0.000001000.00000 175 D95 0.00003 0.00003 0.000001000.00000 176 D96 0.05577 0.05577 0.000001000.00000 177 D97 0.08626 0.08626 0.000001000.00000 178 D98 0.05999 0.05999 0.000001000.00000 RFO step: Lambda0=1.926920560D-01 Lambda=-5.85526304D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.02083292 RMS(Int)= 0.00059781 Iteration 2 RMS(Cart)= 0.00056400 RMS(Int)= 0.00032247 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00032247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51219 0.08977 0.00000 0.00200 0.00208 2.51427 R2 2.51139 0.08997 0.00000 0.00201 0.00219 2.51358 R3 2.04683 0.00859 0.00000 0.00233 0.00233 2.04916 R4 2.87809 0.02302 0.00000 0.01205 0.01268 2.89076 R5 2.85955 0.00011 0.00000 -0.00130 -0.00129 2.85826 R6 3.51452 -0.06604 0.00000 0.07074 0.07098 3.58550 R7 2.04685 0.00865 0.00000 0.00236 0.00236 2.04921 R8 2.86300 -0.00073 0.00000 -0.00210 -0.00234 2.86066 R9 3.61334 -0.06795 0.00000 0.08677 0.08654 3.69988 R10 2.25842 0.06610 0.00000 0.00959 0.01011 2.26853 R11 2.26183 0.06181 0.00000 0.00890 0.00917 2.27101 R12 4.59283 0.00264 0.00000 -0.17207 -0.17210 4.42073 R13 4.69285 0.00431 0.00000 -0.15115 -0.15131 4.54154 R14 2.81143 -0.03782 0.00000 -0.02399 -0.02402 2.78741 R15 2.04918 0.02334 0.00000 0.00877 0.00877 2.05795 R16 2.91484 -0.03496 0.00000 -0.01638 -0.01625 2.89859 R17 3.10832 -0.18435 0.00000 0.01247 0.01238 3.12070 R18 2.02570 0.00336 0.00000 0.00117 0.00117 2.02687 R19 2.81239 -0.03775 0.00000 -0.02390 -0.02392 2.78847 R20 2.02567 0.00326 0.00000 0.00112 0.00112 2.02679 R21 2.05003 0.02573 0.00000 0.00970 0.00970 2.05974 R22 2.91452 -0.03383 0.00000 -0.01582 -0.01572 2.89879 R23 2.05644 0.02152 0.00000 0.00648 0.00633 2.06277 R24 2.05082 0.01801 0.00000 0.00633 0.00633 2.05715 R25 3.39396 -0.07901 0.00000 0.03042 0.02970 3.42366 R26 2.05626 0.02120 0.00000 0.00624 0.00615 2.06241 R27 2.05076 0.01783 0.00000 0.00626 0.00626 2.05702 A1 1.81508 0.00359 0.00000 -0.02156 -0.02267 1.79240 A2 1.88808 0.00088 0.00000 -0.00938 -0.00971 1.87836 A3 2.22002 -0.01596 0.00000 0.05089 0.05118 2.27120 A4 1.95472 -0.00077 0.00000 -0.00087 -0.00098 1.95374 A5 1.76422 0.02120 0.00000 -0.00824 -0.00882 1.75540 A6 1.79595 -0.00779 0.00000 -0.02166 -0.02162 1.77433 A7 1.79139 0.00472 0.00000 -0.02503 -0.02553 1.76586 A8 1.88933 0.00218 0.00000 -0.00777 -0.00816 1.88117 A9 1.75727 0.02303 0.00000 -0.00656 -0.00683 1.75044 A10 1.89421 -0.01550 0.00000 -0.00865 -0.00867 1.88553 A11 2.22244 -0.01606 0.00000 0.05108 0.05121 2.27365 A12 1.90811 0.00160 0.00000 -0.00674 -0.00646 1.90165 A13 1.77056 0.00339 0.00000 -0.02791 -0.02833 1.74224 A14 1.98067 -0.02318 0.00000 -0.00401 -0.00491 1.97576 A15 2.02747 0.00887 0.00000 -0.01251 -0.01163 2.01584 A16 2.25520 0.01727 0.00000 0.01160 0.01133 2.26653 A17 1.97759 -0.02201 0.00000 -0.00286 -0.00361 1.97398 A18 2.03042 0.00756 0.00000 -0.01330 -0.01273 2.01769 A19 2.25483 0.01722 0.00000 0.01097 0.01083 2.26567 A20 1.31717 -0.02691 0.00000 0.03370 0.03397 1.35114 A21 1.24156 -0.02280 0.00000 0.01803 0.01805 1.25961 A22 1.81643 0.00203 0.00000 -0.02023 -0.02032 1.79612 A23 1.90173 -0.01034 0.00000 -0.01182 -0.01204 1.88970 A24 1.85723 0.00894 0.00000 -0.00887 -0.00883 1.84841 A25 1.83771 0.01250 0.00000 -0.00986 -0.01026 1.82745 A26 2.18977 -0.02108 0.00000 0.05174 0.05173 2.24151 A27 1.84925 0.00708 0.00000 -0.00749 -0.00768 1.84158 A28 1.87803 0.02164 0.00000 -0.00842 -0.00880 1.86923 A29 2.15374 -0.00301 0.00000 0.00538 0.00556 2.15929 A30 2.25006 -0.01863 0.00000 0.00275 0.00295 2.25301 A31 1.87876 0.02096 0.00000 -0.00889 -0.00925 1.86951 A32 2.24983 -0.01808 0.00000 0.00316 0.00334 2.25317 A33 2.15327 -0.00289 0.00000 0.00546 0.00563 2.15891 A34 1.85460 0.00233 0.00000 -0.01652 -0.01695 1.83765 A35 1.80409 -0.00576 0.00000 -0.02456 -0.02475 1.77933 A36 1.89039 0.00793 0.00000 -0.00531 -0.00553 1.88486 A37 1.83938 0.01140 0.00000 -0.01123 -0.01162 1.82776 A38 2.18968 -0.02063 0.00000 0.05240 0.05243 2.24211 A39 1.85017 0.00658 0.00000 -0.00884 -0.00907 1.84109 A40 1.91007 -0.00761 0.00000 -0.00229 -0.00159 1.90848 A41 1.89393 0.00778 0.00000 0.00426 0.00395 1.89788 A42 1.81473 0.00070 0.00000 -0.01215 -0.01233 1.80240 A43 1.84168 0.00011 0.00000 0.00605 0.00634 1.84802 A44 2.07492 0.01581 0.00000 0.01427 0.01333 2.08825 A45 1.92377 -0.01685 0.00000 -0.01065 -0.01027 1.91350 A46 2.15652 0.01506 0.00000 0.03058 0.02954 2.18606 A47 1.81798 0.00024 0.00000 -0.01297 -0.01328 1.80470 A48 1.91239 -0.00653 0.00000 -0.00083 -0.00025 1.91213 A49 1.88964 0.00745 0.00000 0.00399 0.00385 1.89349 A50 2.06737 0.01531 0.00000 0.01374 0.01313 2.08050 A51 1.92398 -0.01656 0.00000 -0.00996 -0.00960 1.91438 A52 1.84750 -0.00002 0.00000 0.00548 0.00557 1.85306 A53 2.18898 0.01141 0.00000 0.03764 0.03737 2.22634 D1 0.47843 -0.00755 0.00000 0.07778 0.07725 0.55568 D2 -2.85593 0.00871 0.00000 0.05571 0.05543 -2.80050 D3 -0.47778 0.00828 0.00000 -0.07651 -0.07599 -0.55377 D4 2.85900 -0.00692 0.00000 -0.05337 -0.05316 2.80583 D5 0.00043 -0.00042 0.00000 -0.00040 -0.00038 0.00005 D6 2.36371 -0.00337 0.00000 0.05256 0.05246 2.41617 D7 -2.06882 0.00509 0.00000 0.01683 0.01648 -2.05234 D8 -2.36376 0.00434 0.00000 -0.05113 -0.05092 -2.41468 D9 -0.00048 0.00139 0.00000 0.00182 0.00191 0.00143 D10 1.85018 0.00985 0.00000 -0.03391 -0.03407 1.81611 D11 2.07149 -0.00480 0.00000 -0.01634 -0.01602 2.05547 D12 -1.84841 -0.00775 0.00000 0.03661 0.03681 -1.81160 D13 0.00224 0.00071 0.00000 0.00089 0.00083 0.00308 D14 -1.85756 -0.01684 0.00000 0.03185 0.03175 -1.82582 D15 1.05783 -0.00151 0.00000 0.00135 0.00121 1.05904 D16 0.29293 -0.00528 0.00000 0.04689 0.04669 0.33962 D17 -3.07487 0.01005 0.00000 0.01639 0.01616 -3.05871 D18 2.14447 -0.00612 0.00000 0.01483 0.01501 2.15947 D19 -1.22333 0.00921 0.00000 -0.01567 -0.01552 -1.23885 D20 0.85290 0.01576 0.00000 -0.04959 -0.04928 0.80362 D21 -1.07913 0.00464 0.00000 -0.02131 -0.02134 -1.10047 D22 -3.03668 -0.00325 0.00000 0.00186 0.00175 -3.03493 D23 -1.17096 0.01944 0.00000 -0.02608 -0.02571 -1.19666 D24 -3.10298 0.00832 0.00000 0.00220 0.00223 -3.10075 D25 1.22266 0.00044 0.00000 0.02537 0.02532 1.24798 D26 -2.99800 -0.00229 0.00000 -0.00357 -0.00341 -3.00141 D27 1.35316 -0.01341 0.00000 0.02471 0.02453 1.37769 D28 -0.60439 -0.02129 0.00000 0.04788 0.04761 -0.55677 D29 -0.29232 0.00275 0.00000 -0.05026 -0.05022 -0.34254 D30 3.07305 -0.01400 0.00000 -0.02097 -0.02091 3.05214 D31 1.85456 0.01811 0.00000 -0.03150 -0.03110 1.82346 D32 -1.06325 0.00136 0.00000 -0.00221 -0.00179 -1.06504 D33 -2.24016 0.01146 0.00000 -0.03128 -0.03156 -2.27171 D34 1.12521 -0.00529 0.00000 -0.00199 -0.00225 1.12297 D35 1.14357 -0.02040 0.00000 0.02186 0.02183 1.16540 D36 3.09731 -0.00950 0.00000 -0.00368 -0.00361 3.09370 D37 -1.19899 -0.00167 0.00000 -0.02244 -0.02233 -1.22133 D38 -0.91377 -0.01503 0.00000 0.03997 0.04001 -0.87377 D39 1.03997 -0.00413 0.00000 0.01443 0.01456 1.05453 D40 3.02685 0.00370 0.00000 -0.00433 -0.00416 3.02269 D41 2.98502 0.00154 0.00000 0.00076 0.00084 2.98586 D42 -1.34442 0.01245 0.00000 -0.02478 -0.02461 -1.36903 D43 0.64246 0.02028 0.00000 -0.04354 -0.04333 0.59913 D44 1.91393 -0.00605 0.00000 0.03044 0.03105 1.94498 D45 -1.45643 0.00772 0.00000 0.00150 0.00199 -1.45444 D46 -1.86451 0.00392 0.00000 -0.01956 -0.01990 -1.88441 D47 1.50898 -0.00869 0.00000 0.01048 0.01018 1.51917 D48 0.59783 -0.00121 0.00000 -0.04824 -0.04852 0.54931 D49 -0.66441 0.00022 0.00000 0.03196 0.03218 -0.63223 D50 -1.13385 -0.00462 0.00000 -0.02135 -0.02095 -1.15480 D51 2.05933 -0.00397 0.00000 -0.01589 -0.01566 2.04367 D52 -3.13351 0.00102 0.00000 0.00413 0.00435 -3.12917 D53 0.05967 0.00168 0.00000 0.00959 0.00963 0.06931 D54 1.00289 -0.00552 0.00000 -0.01562 -0.01554 0.98735 D55 -2.08711 -0.00487 0.00000 -0.01016 -0.01025 -2.09736 D56 -1.09302 -0.00463 0.00000 0.00875 0.00935 -1.08367 D57 -3.09444 -0.00495 0.00000 0.00049 0.00051 -3.09392 D58 1.14106 0.01052 0.00000 0.01692 0.01669 1.15775 D59 3.07127 -0.00021 0.00000 0.00682 0.00749 3.07876 D60 1.06986 -0.00052 0.00000 -0.00145 -0.00135 1.06851 D61 -0.97784 0.01494 0.00000 0.01499 0.01483 -0.96301 D62 0.92949 -0.00900 0.00000 -0.01229 -0.01173 0.91775 D63 -1.07193 -0.00931 0.00000 -0.02056 -0.02057 -1.09250 D64 -3.11962 0.00615 0.00000 -0.00412 -0.00439 -3.12401 D65 0.00024 -0.00016 0.00000 -0.00007 -0.00012 0.00012 D66 -3.08683 -0.00014 0.00000 0.00532 0.00515 -3.08168 D67 3.08647 -0.00014 0.00000 -0.00586 -0.00571 3.08075 D68 -0.00061 -0.00012 0.00000 -0.00046 -0.00044 -0.00105 D69 1.22714 0.00168 0.00000 0.03705 0.03678 1.26392 D70 3.13429 0.00081 0.00000 -0.00136 -0.00143 3.13286 D71 -0.99914 0.00580 0.00000 0.01576 0.01560 -0.98353 D72 -1.96525 0.00102 0.00000 0.03197 0.03181 -1.93345 D73 -0.05811 0.00014 0.00000 -0.00643 -0.00640 -0.06451 D74 2.09165 0.00513 0.00000 0.01068 0.01064 2.10229 D75 -1.24079 -0.00848 0.00000 -0.03364 -0.03343 -1.27422 D76 0.98757 0.00642 0.00000 -0.02577 -0.02616 0.96141 D77 2.99477 0.00701 0.00000 -0.01753 -0.01756 2.97721 D78 0.97078 -0.01533 0.00000 -0.01580 -0.01544 0.95534 D79 -3.08405 -0.00043 0.00000 -0.00793 -0.00818 -3.09222 D80 -1.07685 0.00016 0.00000 0.00032 0.00042 -1.07642 D81 3.11588 -0.00835 0.00000 0.00064 0.00092 3.11679 D82 -0.93895 0.00654 0.00000 0.00851 0.00819 -0.93076 D83 1.06825 0.00713 0.00000 0.01675 0.01679 1.08504 D84 0.55909 -0.01659 0.00000 0.04016 0.04053 0.59962 D85 2.59385 -0.01116 0.00000 0.04724 0.04776 2.64161 D86 -1.52059 -0.02248 0.00000 0.04825 0.04899 -1.47159 D87 0.00302 0.00046 0.00000 0.00058 0.00048 0.00349 D88 -2.12600 -0.00096 0.00000 0.00325 0.00315 -2.12286 D89 2.02672 0.00163 0.00000 -0.00628 -0.00630 2.02042 D90 2.13122 0.00114 0.00000 -0.00311 -0.00315 2.12807 D91 0.00220 -0.00028 0.00000 -0.00044 -0.00048 0.00172 D92 -2.12826 0.00231 0.00000 -0.00997 -0.00993 -2.13819 D93 -2.02385 -0.00122 0.00000 0.00698 0.00692 -2.01692 D94 2.13032 -0.00264 0.00000 0.00965 0.00960 2.13992 D95 -0.00014 -0.00006 0.00000 0.00013 0.00015 0.00001 D96 -0.44761 0.01570 0.00000 -0.01644 -0.01655 -0.46416 D97 1.63297 0.02155 0.00000 -0.02474 -0.02528 1.60769 D98 -2.48160 0.01022 0.00000 -0.02366 -0.02396 -2.50557 Item Value Threshold Converged? Maximum Force 0.184349 0.000450 NO RMS Force 0.023645 0.000300 NO Maximum Displacement 0.103502 0.001800 NO RMS Displacement 0.020775 0.001200 NO Predicted change in Energy= 2.576009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.187519 0.081567 0.112595 2 6 0 0.231502 0.826439 -1.007611 3 1 0 0.085196 1.157297 -2.029855 4 6 0 0.247298 -0.703193 -1.013694 5 1 0 0.107978 -1.031772 -2.037679 6 6 0 1.382825 -0.965809 -0.047677 7 6 0 1.360771 1.111912 -0.042728 8 8 0 1.791161 -2.003893 0.395867 9 8 0 1.747819 2.159770 0.400472 10 6 0 -1.261266 -1.329203 0.065977 11 6 0 -2.431516 -0.900976 -0.723241 12 6 0 -2.444796 0.750353 -0.715030 13 6 0 -1.281089 1.190043 0.078598 14 1 0 -1.282797 -2.417209 0.024213 15 1 0 -3.142238 -1.580860 -1.151071 16 1 0 -3.165827 1.423062 -1.136812 17 1 0 -1.322324 2.278875 0.050862 18 6 0 -0.911768 -0.981204 1.518389 19 1 0 -0.006904 -1.517069 1.810969 20 1 0 -1.702063 -1.354458 2.167357 21 6 0 -0.922503 0.830472 1.526081 22 1 0 -0.019695 1.367080 1.822894 23 1 0 -1.716837 1.189692 2.177920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.373963 0.000000 3 H 3.188582 1.084369 0.000000 4 C 2.376727 1.529726 2.126096 0.000000 5 H 3.191816 2.128202 2.189202 1.084398 0.000000 6 C 1.330495 2.336487 3.181266 1.513796 2.364253 7 C 1.330132 1.512528 2.361742 2.340343 3.185074 8 O 2.141608 3.523218 4.334463 2.462152 3.114525 9 O 2.143627 2.461643 3.110588 3.528170 4.338155 10 C 3.726468 2.833327 3.519681 1.957892 2.527580 11 C 4.795779 3.186925 3.503936 2.701763 2.862496 12 C 4.752955 2.693318 2.880143 3.073982 3.382606 13 C 3.641582 1.897364 2.512645 2.667098 3.368174 14 H 4.277240 3.725455 4.343696 2.521169 2.846944 15 H 5.724232 4.147022 4.322742 3.504016 3.413427 16 H 5.658529 3.451738 3.381909 4.023126 4.189937 17 H 4.141373 2.375775 2.751078 3.534080 4.167511 18 C 3.565294 3.309882 4.261123 2.798602 3.699738 19 H 3.202437 3.673318 4.681095 2.950549 3.880825 20 H 4.627425 4.309920 5.207668 3.787248 4.589412 21 C 3.497291 2.784123 3.710385 3.189204 4.150931 22 H 3.073998 2.892603 3.859882 3.521867 4.546956 23 H 4.553845 3.751744 4.577526 4.198481 5.102561 6 7 8 9 10 6 C 0.000000 7 C 2.077844 0.000000 8 O 1.200453 3.175822 0.000000 9 O 3.178569 1.201764 4.163891 0.000000 10 C 2.671364 3.584122 3.143460 4.619460 0.000000 11 C 3.874246 4.346982 4.505533 5.300729 1.475035 12 C 4.247500 3.881372 5.173325 4.561668 2.516996 13 C 3.429298 2.645798 4.443040 3.196601 2.519356 14 H 3.035996 4.409946 3.123807 5.502266 1.089020 15 H 4.698081 5.362512 5.187523 6.349193 2.254461 16 H 5.251967 4.667325 6.218107 5.200952 3.556546 17 H 4.225578 2.927380 5.306120 3.092279 3.608626 18 C 2.778121 3.461597 3.100286 4.264840 1.533869 19 H 2.385330 3.495464 2.339348 4.311345 2.157247 20 H 3.817585 4.510921 3.970209 5.231956 2.147264 21 C 3.319319 2.784548 4.083502 3.188205 2.628852 22 H 3.302797 2.334811 4.084001 2.403279 3.449376 23 H 4.382621 3.795918 5.067618 4.013006 3.318536 11 12 13 14 15 11 C 0.000000 12 C 1.651403 0.000000 13 C 2.517695 1.475597 0.000000 14 H 2.043821 3.454008 3.607662 0.000000 15 H 1.072571 2.472067 3.557227 2.353358 0.000000 16 H 2.472126 1.072532 2.254719 4.431869 3.004049 17 H 3.455574 2.045217 1.089965 4.696325 4.433315 18 C 2.709424 3.215063 2.631295 2.105311 3.529958 19 H 3.560973 4.179138 3.457327 2.372900 4.313707 20 H 3.015510 3.645550 3.318828 2.428640 3.624545 21 C 3.214729 2.710419 1.533976 3.596228 4.231890 22 H 4.176572 3.564059 2.159866 4.376245 5.223513 23 H 3.646696 3.015311 2.144068 4.223337 4.559595 16 17 18 19 20 16 H 0.000000 17 H 2.354037 0.000000 18 C 4.232184 3.598654 0.000000 19 H 5.226144 4.386057 1.091573 0.000000 20 H 4.557933 4.221949 1.088598 1.739833 0.000000 21 C 3.531950 2.105706 1.811725 2.535830 2.406838 22 H 4.319854 2.380821 2.530406 2.884201 3.218040 23 H 3.625118 2.422052 2.407469 3.222589 2.544215 21 22 23 21 C 0.000000 22 H 1.091378 0.000000 23 H 1.088530 1.742928 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 8 0 -2.209185 0.127348 -0.122206 2 6 0 -0.256598 -0.829102 -1.075257 3 1 0 -0.069251 -1.204360 -2.075226 4 6 0 -0.128346 0.694558 -1.120812 5 1 0 0.114053 0.976206 -2.139554 6 6 0 -1.300389 1.090853 -0.248548 7 6 0 -1.473764 -0.978916 -0.189929 8 8 0 -1.640204 2.175610 0.137348 9 8 0 -1.988109 -1.972207 0.249457 10 6 0 1.351205 1.213590 0.051739 11 6 0 2.529549 0.654909 -0.637544 12 6 0 2.387229 -0.989574 -0.587006 13 6 0 1.133645 -1.295168 0.128902 14 1 0 1.477644 2.293149 -0.015556 15 1 0 3.329687 1.252762 -1.028386 16 1 0 3.070279 -1.738675 -0.937170 17 1 0 1.074426 -2.383520 0.131585 18 6 0 0.867636 0.945533 1.482494 19 1 0 -0.001560 1.571187 1.693648 20 1 0 1.641022 1.265182 2.178729 21 6 0 0.707784 -0.858323 1.536343 22 1 0 -0.260287 -1.300126 1.778736 23 1 0 1.416258 -1.267964 2.254088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626425 0.8716650 0.6875257 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 471.2005344800 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003864 0.003186 0.004558 Ang= 0.78 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) = 0.126823882953 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0027 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 8 0.069440910 0.001650349 0.038660129 2 6 -0.065780912 -0.046398897 0.069355650 3 1 0.004204970 0.025530679 0.001370749 4 6 -0.051835688 0.024610065 0.062212567 5 1 0.006130273 -0.024830671 0.000816839 6 6 -0.039435132 -0.087052291 -0.079001951 7 6 -0.039092697 0.088451130 -0.075798009 8 8 0.015793356 -0.062102536 0.030776286 9 8 0.012727154 0.059134545 0.029529225 10 6 0.016338552 0.009632267 -0.030950276 11 6 0.033542570 0.202917613 0.040376486 12 6 0.036248462 -0.203510610 0.037002133 13 6 0.023358766 0.010484651 -0.036340125 14 1 0.015020149 -0.021521139 -0.006596815 15 1 -0.003759274 0.004006262 -0.007703906 16 1 -0.003655260 -0.003938077 -0.007428834 17 1 0.008097309 0.023949499 -0.001917927 18 6 -0.021791540 0.089368639 -0.048226975 19 1 0.016848145 0.010280848 0.004955241 20 1 -0.014774296 0.005877129 0.011260385 21 6 -0.019725417 -0.090534955 -0.048797094 22 1 0.016499723 -0.009898420 0.005146665 23 1 -0.014400121 -0.006106078 0.011299558 ------------------------------------------------------------------- Cartesian Forces: Max 0.203510610 RMS 0.051406988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181025028 RMS 0.022905819 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 --- 0.00475 0.00596 0.00760 0.01342 0.01550 Eigenvalues --- 0.01860 0.02202 0.02269 0.02430 0.02583 Eigenvalues --- 0.03014 0.03376 0.03585 0.03662 0.03904 Eigenvalues --- 0.03933 0.04081 0.04220 0.04804 0.05177 Eigenvalues --- 0.05382 0.05475 0.05502 0.05841 0.06020 Eigenvalues --- 0.06188 0.06607 0.08276 0.08470 0.08694 Eigenvalues --- 0.11002 0.11813 0.12065 0.13610 0.15298 Eigenvalues --- 0.15943 0.15953 0.16618 0.17942 0.18825 Eigenvalues --- 0.19154 0.20430 0.23179 0.25352 0.25704 Eigenvalues --- 0.26962 0.29509 0.29663 0.31771 0.32435 Eigenvalues --- 0.34225 0.35825 0.35825 0.35885 0.35885 Eigenvalues --- 0.35988 0.36021 0.37070 0.37070 0.51856 Eigenvalues --- 0.54191 1.01715 1.033541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D74 D72 1 0.60456 0.30498 0.29117 -0.28316 -0.28230 D73 D51 D55 D53 D70 1 -0.27913 -0.27004 -0.27001 -0.26653 0.01312 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07545 -0.07545 -0.19557 0.03933 2 R2 0.07503 -0.07503 0.00343 0.00596 3 R3 0.00246 -0.00246 -0.00145 0.00760 4 R4 -0.00630 0.00630 -0.00056 0.01342 5 R5 -0.00225 0.00225 -0.00015 0.01550 6 R6 -0.28103 0.28103 -0.00153 0.01860 7 R7 0.00247 -0.00247 -0.01384 0.02202 8 R8 -0.00145 0.00145 -0.00631 0.02269 9 R9 -0.31455 0.31455 -0.00083 0.02430 10 R10 0.00646 -0.00646 0.00089 0.02583 11 R11 0.00761 -0.00761 0.00058 0.03014 12 R12 0.27936 -0.27936 0.00824 0.03376 13 R13 0.24886 -0.24886 0.00444 0.03585 14 R14 0.00710 -0.00710 0.00741 0.03662 15 R15 0.00655 -0.00655 -0.00001 0.03904 16 R16 -0.01407 0.01407 -0.00025 0.00475 17 R17 -0.32960 0.32960 0.00208 0.04081 18 R18 0.00092 -0.00092 -0.00081 0.04220 19 R19 0.00703 -0.00703 -0.00286 0.04804 20 R20 0.00090 -0.00090 0.00608 0.05177 21 R21 0.00722 -0.00722 0.00239 0.05382 22 R22 -0.01412 0.01412 -0.00467 0.05475 23 R23 0.00667 -0.00667 -0.00510 0.05502 24 R24 0.00510 -0.00510 -0.00229 0.05841 25 R25 -0.23574 0.23574 -0.00242 0.06020 26 R26 0.00619 -0.00619 -0.00058 0.06188 27 R27 0.00505 -0.00505 0.00002 0.06607 28 A1 0.08118 -0.08118 -0.00468 0.08276 29 A2 0.03237 -0.03237 -0.00469 0.08470 30 A3 -0.12885 0.12885 -0.00586 0.08694 31 A4 -0.01246 0.01246 0.00385 0.11002 32 A5 0.04586 -0.04586 -0.01278 0.11813 33 A6 0.03645 -0.03645 -0.02292 0.12065 34 A7 0.06599 -0.06599 0.00450 0.13610 35 A8 0.03337 -0.03337 -0.03854 0.15298 36 A9 0.04374 -0.04374 -0.00031 0.15943 37 A10 -0.00510 0.00510 -0.00604 0.15953 38 A11 -0.12787 0.12787 -0.05311 0.16618 39 A12 -0.00017 0.00017 -0.00578 0.17942 40 A13 0.06950 -0.06950 -0.00412 0.18825 41 A14 -0.03183 0.03183 -0.01958 0.19154 42 A15 0.04860 -0.04860 -0.03605 0.20430 43 A16 0.00427 -0.00427 0.00086 0.23179 44 A17 -0.03275 0.03275 0.00826 0.25352 45 A18 0.04973 -0.04973 -0.02336 0.25704 46 A19 0.00409 -0.00409 -0.00132 0.26962 47 A20 -0.08693 0.08693 -0.00053 0.29509 48 A21 -0.05343 0.05343 -0.00753 0.29663 49 A22 0.04803 -0.04803 -0.02124 0.31771 50 A23 -0.00079 0.00079 0.00042 0.32435 51 A24 0.02379 -0.02379 0.00891 0.34225 52 A25 0.04844 -0.04844 0.00121 0.35825 53 A26 -0.14175 0.14175 0.00968 0.35825 54 A27 0.03517 -0.03517 0.00248 0.35885 55 A28 0.05182 -0.05182 0.00342 0.35885 56 A29 -0.01227 0.01227 0.01520 0.35988 57 A30 -0.03842 0.03842 0.00014 0.36021 58 A31 0.05140 -0.05140 0.00187 0.37070 59 A32 -0.03808 0.03808 0.00043 0.37070 60 A33 -0.01221 0.01221 0.05898 0.51856 61 A34 0.04131 -0.04131 0.00251 0.54191 62 A35 0.03812 -0.03812 0.02816 1.01715 63 A36 0.01624 -0.01624 0.02391 1.03354 64 A37 0.04812 -0.04812 0.000001000.00000 65 A38 -0.14100 0.14100 0.000001000.00000 66 A39 0.03491 -0.03491 0.000001000.00000 67 A40 -0.00768 0.00768 0.000001000.00000 68 A41 0.00276 -0.00276 0.000001000.00000 69 A42 0.03337 -0.03337 0.000001000.00000 70 A43 -0.00958 0.00958 0.000001000.00000 71 A44 -0.00409 0.00409 0.000001000.00000 72 A45 -0.01361 0.01361 0.000001000.00000 73 A46 -0.04333 0.04333 0.000001000.00000 74 A47 0.03464 -0.03464 0.000001000.00000 75 A48 -0.00599 0.00599 0.000001000.00000 76 A49 0.00051 -0.00051 0.000001000.00000 77 A50 -0.00755 0.00755 0.000001000.00000 78 A51 -0.01306 0.01306 0.000001000.00000 79 A52 -0.00748 0.00748 0.000001000.00000 80 A53 -0.06730 0.06730 0.000001000.00000 81 D1 -0.16137 0.16137 0.000001000.00000 82 D2 -0.07251 0.07251 0.000001000.00000 83 D3 0.16181 -0.16181 0.000001000.00000 84 D4 0.07428 -0.07428 0.000001000.00000 85 D5 0.00019 -0.00019 0.000001000.00000 86 D6 -0.10546 0.10546 0.000001000.00000 87 D7 -0.01475 0.01475 0.000001000.00000 88 D8 0.10622 -0.10622 0.000001000.00000 89 D9 0.00057 -0.00057 0.000001000.00000 90 D10 0.09128 -0.09128 0.000001000.00000 91 D11 0.01621 -0.01621 0.000001000.00000 92 D12 -0.08944 0.08944 0.000001000.00000 93 D13 0.00127 -0.00127 0.000001000.00000 94 D14 -0.10762 0.10762 0.000001000.00000 95 D15 0.00148 -0.00148 0.000001000.00000 96 D16 -0.10810 0.10810 0.000001000.00000 97 D17 0.00099 -0.00099 0.000001000.00000 98 D18 -0.04235 0.04235 0.000001000.00000 99 D19 0.06675 -0.06675 0.000001000.00000 100 D20 0.13354 -0.13354 0.000001000.00000 101 D21 0.05438 -0.05438 0.000001000.00000 102 D22 -0.00632 0.00632 0.000001000.00000 103 D23 0.08172 -0.08172 0.000001000.00000 104 D24 0.00255 -0.00255 0.000001000.00000 105 D25 -0.05814 0.05814 0.000001000.00000 106 D26 0.00718 -0.00718 0.000001000.00000 107 D27 -0.07199 0.07199 0.000001000.00000 108 D28 -0.13268 0.13268 0.000001000.00000 109 D29 0.10721 -0.10721 0.000001000.00000 110 D30 -0.00332 0.00332 0.000001000.00000 111 D31 0.10705 -0.10705 0.000001000.00000 112 D32 -0.00347 0.00347 0.000001000.00000 113 D33 0.08350 -0.08350 0.000001000.00000 114 D34 -0.02702 0.02702 0.000001000.00000 115 D35 -0.07935 0.07935 0.000001000.00000 116 D36 -0.00456 0.00456 0.000001000.00000 117 D37 0.04669 -0.04669 0.000001000.00000 118 D38 -0.11606 0.11606 0.000001000.00000 119 D39 -0.04127 0.04127 0.000001000.00000 120 D40 0.00998 -0.00998 0.000001000.00000 121 D41 -0.00687 0.00687 0.000001000.00000 122 D42 0.06792 -0.06792 0.000001000.00000 123 D43 0.11917 -0.11917 0.000001000.00000 124 D44 -0.07905 0.07905 0.000001000.00000 125 D45 0.02393 -0.02393 0.000001000.00000 126 D46 0.05628 -0.05628 0.000001000.00000 127 D47 -0.04502 0.04502 0.000001000.00000 128 D48 0.08731 -0.08731 0.000001000.00000 129 D49 -0.06714 0.06714 0.000001000.00000 130 D50 0.03748 -0.03748 0.000001000.00000 131 D51 0.01935 -0.01935 0.000001000.00000 132 D52 0.00243 -0.00243 0.000001000.00000 133 D53 -0.01570 0.01570 0.000001000.00000 134 D54 0.01455 -0.01455 0.000001000.00000 135 D55 -0.00358 0.00358 0.000001000.00000 136 D56 -0.03218 0.03218 0.000001000.00000 137 D57 -0.01816 0.01816 0.000001000.00000 138 D58 -0.02037 0.02037 0.000001000.00000 139 D59 -0.01504 0.01504 0.000001000.00000 140 D60 -0.00102 0.00102 0.000001000.00000 141 D61 -0.00323 0.00323 0.000001000.00000 142 D62 -0.00718 0.00718 0.000001000.00000 143 D63 0.00685 -0.00685 0.000001000.00000 144 D64 0.00463 -0.00463 0.000001000.00000 145 D65 -0.00029 0.00029 0.000001000.00000 146 D66 -0.02133 0.02133 0.000001000.00000 147 D67 0.02055 -0.02055 0.000001000.00000 148 D68 -0.00049 0.00049 0.000001000.00000 149 D69 -0.07520 0.07520 0.000001000.00000 150 D70 -0.00090 0.00090 0.000001000.00000 151 D71 -0.01320 0.01320 0.000001000.00000 152 D72 -0.05685 0.05685 0.000001000.00000 153 D73 0.01745 -0.01745 0.000001000.00000 154 D74 0.00515 -0.00515 0.000001000.00000 155 D75 0.05723 -0.05723 0.000001000.00000 156 D76 0.06672 -0.06672 0.000001000.00000 157 D77 0.05486 -0.05486 0.000001000.00000 158 D78 0.00068 -0.00068 0.000001000.00000 159 D79 0.01017 -0.01017 0.000001000.00000 160 D80 -0.00169 0.00169 0.000001000.00000 161 D81 -0.00732 0.00732 0.000001000.00000 162 D82 0.00216 -0.00216 0.000001000.00000 163 D83 -0.00969 0.00969 0.000001000.00000 164 D84 -0.09344 0.09344 0.000001000.00000 165 D85 -0.09919 0.09919 0.000001000.00000 166 D86 -0.12922 0.12922 0.000001000.00000 167 D87 0.00173 -0.00173 0.000001000.00000 168 D88 -0.01362 0.01362 0.000001000.00000 169 D89 0.01432 -0.01432 0.000001000.00000 170 D90 0.01629 -0.01629 0.000001000.00000 171 D91 0.00094 -0.00094 0.000001000.00000 172 D92 0.02888 -0.02888 0.000001000.00000 173 D93 -0.01255 0.01255 0.000001000.00000 174 D94 -0.02790 0.02790 0.000001000.00000 175 D95 0.00004 -0.00004 0.000001000.00000 176 D96 0.05287 -0.05287 0.000001000.00000 177 D97 0.08922 -0.08922 0.000001000.00000 178 D98 0.05939 -0.05939 0.000001000.00000 RFO step: Lambda0=2.162203717D-01 Lambda=-5.03566262D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02086404 RMS(Int)= 0.00059323 Iteration 2 RMS(Cart)= 0.00056662 RMS(Int)= 0.00030550 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00030550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51427 0.09000 0.00000 -0.00349 -0.00338 2.51089 R2 2.51358 0.09053 0.00000 -0.00329 -0.00310 2.51049 R3 2.04916 0.00593 0.00000 0.00054 0.00054 2.04970 R4 2.89076 0.02066 0.00000 0.01002 0.01059 2.90135 R5 2.85826 -0.00247 0.00000 -0.00215 -0.00212 2.85615 R6 3.58550 -0.06028 0.00000 0.08895 0.08913 3.67463 R7 2.04921 0.00596 0.00000 0.00054 0.00054 2.04975 R8 2.86066 -0.00315 0.00000 -0.00320 -0.00342 2.85724 R9 3.69988 -0.06183 0.00000 0.10546 0.10523 3.80511 R10 2.26853 0.05456 0.00000 0.00573 0.00625 2.27477 R11 2.27101 0.05137 0.00000 0.00498 0.00523 2.27624 R12 4.42073 0.00398 0.00000 -0.15969 -0.15967 4.26105 R13 4.54154 0.00612 0.00000 -0.13947 -0.13961 4.40193 R14 2.78741 -0.03391 0.00000 -0.01926 -0.01928 2.76813 R15 2.05795 0.02146 0.00000 0.00612 0.00612 2.06407 R16 2.89859 -0.03243 0.00000 -0.01116 -0.01108 2.88751 R17 3.12070 -0.18103 0.00000 0.03400 0.03395 3.15465 R18 2.02687 0.00302 0.00000 0.00081 0.00081 2.02767 R19 2.78847 -0.03343 0.00000 -0.01900 -0.01901 2.76947 R20 2.02679 0.00291 0.00000 0.00076 0.00076 2.02755 R21 2.05974 0.02367 0.00000 0.00676 0.00676 2.06650 R22 2.89879 -0.03126 0.00000 -0.01065 -0.01062 2.88818 R23 2.06277 0.01940 0.00000 0.00424 0.00408 2.06685 R24 2.05715 0.01542 0.00000 0.00375 0.00375 2.06090 R25 3.42366 -0.07694 0.00000 0.04526 0.04455 3.46821 R26 2.06241 0.01935 0.00000 0.00413 0.00403 2.06643 R27 2.05702 0.01526 0.00000 0.00370 0.00370 2.06073 A1 1.79240 0.00509 0.00000 -0.02394 -0.02485 1.76756 A2 1.87836 0.00047 0.00000 -0.01022 -0.01048 1.86789 A3 2.27120 -0.01771 0.00000 0.04993 0.05021 2.32141 A4 1.95374 -0.00083 0.00000 -0.00067 -0.00077 1.95297 A5 1.75540 0.02226 0.00000 -0.01009 -0.01060 1.74480 A6 1.77433 -0.00665 0.00000 -0.01917 -0.01915 1.75518 A7 1.76586 0.00558 0.00000 -0.02550 -0.02597 1.73989 A8 1.88117 0.00185 0.00000 -0.00880 -0.00912 1.87205 A9 1.75044 0.02373 0.00000 -0.00838 -0.00858 1.74186 A10 1.88553 -0.01488 0.00000 -0.00588 -0.00591 1.87963 A11 2.27365 -0.01772 0.00000 0.04993 0.05005 2.32370 A12 1.90165 0.00163 0.00000 -0.00585 -0.00557 1.89608 A13 1.74224 0.00388 0.00000 -0.02804 -0.02841 1.71382 A14 1.97576 -0.02404 0.00000 -0.00274 -0.00355 1.97221 A15 2.01584 0.01101 0.00000 -0.01224 -0.01138 2.00446 A16 2.26653 0.01674 0.00000 0.00981 0.00949 2.27603 A17 1.97398 -0.02310 0.00000 -0.00164 -0.00230 1.97168 A18 2.01769 0.00986 0.00000 -0.01317 -0.01261 2.00508 A19 2.26567 0.01673 0.00000 0.00937 0.00921 2.27488 A20 1.35114 -0.02550 0.00000 0.03570 0.03609 1.38723 A21 1.25961 -0.02105 0.00000 0.01974 0.01981 1.27942 A22 1.79612 0.00368 0.00000 -0.02272 -0.02265 1.77347 A23 1.88970 -0.01006 0.00000 -0.00996 -0.01018 1.87952 A24 1.84841 0.00782 0.00000 -0.01070 -0.01061 1.83780 A25 1.82745 0.01286 0.00000 -0.00947 -0.00992 1.81753 A26 2.24151 -0.02290 0.00000 0.05281 0.05275 2.29426 A27 1.84158 0.00789 0.00000 -0.00774 -0.00799 1.83359 A28 1.86923 0.02181 0.00000 -0.00915 -0.00956 1.85967 A29 2.15929 -0.00286 0.00000 0.00491 0.00510 2.16439 A30 2.25301 -0.01892 0.00000 0.00395 0.00416 2.25716 A31 1.86951 0.02116 0.00000 -0.00963 -0.01003 1.85948 A32 2.25317 -0.01839 0.00000 0.00432 0.00452 2.25769 A33 2.15891 -0.00274 0.00000 0.00504 0.00523 2.16413 A34 1.83765 0.00440 0.00000 -0.01940 -0.01968 1.81797 A35 1.77933 -0.00518 0.00000 -0.02300 -0.02318 1.75615 A36 1.88486 0.00696 0.00000 -0.00734 -0.00752 1.87734 A37 1.82776 0.01181 0.00000 -0.01079 -0.01122 1.81654 A38 2.24211 -0.02259 0.00000 0.05317 0.05318 2.29529 A39 1.84109 0.00737 0.00000 -0.00896 -0.00925 1.83184 A40 1.90848 -0.00837 0.00000 -0.00201 -0.00139 1.90710 A41 1.89788 0.00750 0.00000 0.00375 0.00353 1.90142 A42 1.80240 0.00121 0.00000 -0.01146 -0.01165 1.79075 A43 1.84802 0.00013 0.00000 0.00805 0.00832 1.85635 A44 2.08825 0.01572 0.00000 0.00864 0.00776 2.09601 A45 1.91350 -0.01620 0.00000 -0.00743 -0.00710 1.90640 A46 2.18606 0.01461 0.00000 0.02952 0.02850 2.21455 A47 1.80470 0.00067 0.00000 -0.01249 -0.01280 1.79190 A48 1.91213 -0.00735 0.00000 -0.00105 -0.00052 1.91161 A49 1.89349 0.00727 0.00000 0.00407 0.00398 1.89747 A50 2.08050 0.01544 0.00000 0.00923 0.00866 2.08916 A51 1.91438 -0.01599 0.00000 -0.00695 -0.00662 1.90776 A52 1.85306 -0.00011 0.00000 0.00673 0.00680 1.85986 A53 2.22634 0.01068 0.00000 0.03769 0.03741 2.26376 D1 0.55568 -0.00937 0.00000 0.07115 0.07063 0.62631 D2 -2.80050 0.00851 0.00000 0.05083 0.05047 -2.75003 D3 -0.55377 0.01013 0.00000 -0.07004 -0.06953 -0.62330 D4 2.80583 -0.00663 0.00000 -0.04891 -0.04864 2.75719 D5 0.00005 -0.00044 0.00000 -0.00040 -0.00036 -0.00031 D6 2.41617 -0.00468 0.00000 0.04953 0.04945 2.46562 D7 -2.05234 0.00457 0.00000 0.01434 0.01402 -2.03832 D8 -2.41468 0.00570 0.00000 -0.04824 -0.04805 -2.46273 D9 0.00143 0.00146 0.00000 0.00168 0.00176 0.00320 D10 1.81611 0.01071 0.00000 -0.03351 -0.03366 1.78245 D11 2.05547 -0.00429 0.00000 -0.01421 -0.01391 2.04156 D12 -1.81160 -0.00854 0.00000 0.03572 0.03590 -1.77570 D13 0.00308 0.00071 0.00000 0.00053 0.00048 0.00355 D14 -1.82582 -0.01860 0.00000 0.03106 0.03100 -1.79482 D15 1.05904 -0.00116 0.00000 0.00231 0.00223 1.06127 D16 0.33962 -0.00651 0.00000 0.04358 0.04337 0.38299 D17 -3.05871 0.01093 0.00000 0.01484 0.01461 -3.04411 D18 2.15947 -0.00653 0.00000 0.01476 0.01496 2.17443 D19 -1.23885 0.01092 0.00000 -0.01398 -0.01381 -1.25267 D20 0.80362 0.01727 0.00000 -0.04721 -0.04690 0.75672 D21 -1.10047 0.00494 0.00000 -0.02099 -0.02102 -1.12148 D22 -3.03493 -0.00345 0.00000 0.00136 0.00128 -3.03365 D23 -1.19666 0.02065 0.00000 -0.02483 -0.02446 -1.22112 D24 -3.10075 0.00832 0.00000 0.00139 0.00142 -3.09933 D25 1.24798 -0.00007 0.00000 0.02373 0.02371 1.27169 D26 -3.00141 -0.00253 0.00000 -0.00277 -0.00260 -3.00401 D27 1.37769 -0.01486 0.00000 0.02345 0.02328 1.40097 D28 -0.55677 -0.02325 0.00000 0.04580 0.04558 -0.51120 D29 -0.34254 0.00391 0.00000 -0.04672 -0.04667 -0.38921 D30 3.05214 -0.01504 0.00000 -0.01897 -0.01889 3.03325 D31 1.82346 0.01989 0.00000 -0.03021 -0.02985 1.79361 D32 -1.06504 0.00094 0.00000 -0.00246 -0.00207 -1.06712 D33 -2.27171 0.01249 0.00000 -0.03119 -0.03150 -2.30321 D34 1.12297 -0.00646 0.00000 -0.00344 -0.00372 1.11925 D35 1.16540 -0.02169 0.00000 0.02203 0.02203 1.18744 D36 3.09370 -0.00944 0.00000 -0.00216 -0.00208 3.09162 D37 -1.22133 -0.00117 0.00000 -0.02058 -0.02052 -1.24185 D38 -0.87377 -0.01659 0.00000 0.03885 0.03893 -0.83483 D39 1.05453 -0.00434 0.00000 0.01467 0.01482 1.06935 D40 3.02269 0.00393 0.00000 -0.00376 -0.00362 3.01907 D41 2.98586 0.00160 0.00000 0.00075 0.00083 2.98669 D42 -1.36903 0.01385 0.00000 -0.02343 -0.02328 -1.39231 D43 0.59913 0.02212 0.00000 -0.04186 -0.04172 0.55740 D44 1.94498 -0.00695 0.00000 0.02962 0.03017 1.97515 D45 -1.45444 0.00827 0.00000 0.00256 0.00297 -1.45147 D46 -1.88441 0.00437 0.00000 -0.01845 -0.01872 -1.90313 D47 1.51917 -0.00954 0.00000 0.00941 0.00919 1.52835 D48 0.54931 0.00028 0.00000 -0.04535 -0.04574 0.50357 D49 -0.63223 -0.00142 0.00000 0.02944 0.02975 -0.60249 D50 -1.15480 -0.00363 0.00000 -0.01866 -0.01819 -1.17299 D51 2.04367 -0.00349 0.00000 -0.01358 -0.01331 2.03036 D52 -3.12917 0.00133 0.00000 0.00437 0.00461 -3.12455 D53 0.06931 0.00148 0.00000 0.00945 0.00949 0.07880 D54 0.98735 -0.00582 0.00000 -0.01813 -0.01808 0.96927 D55 -2.09736 -0.00568 0.00000 -0.01305 -0.01319 -2.11056 D56 -1.08367 -0.00496 0.00000 0.01207 0.01265 -1.07102 D57 -3.09392 -0.00471 0.00000 0.00153 0.00154 -3.09238 D58 1.15775 0.00994 0.00000 0.01407 0.01386 1.17161 D59 3.07876 -0.00040 0.00000 0.01503 0.01574 3.09450 D60 1.06851 -0.00015 0.00000 0.00449 0.00463 1.07314 D61 -0.96301 0.01450 0.00000 0.01703 0.01695 -0.94606 D62 0.91775 -0.00941 0.00000 -0.00724 -0.00670 0.91105 D63 -1.09250 -0.00916 0.00000 -0.01778 -0.01780 -1.11030 D64 -3.12401 0.00549 0.00000 -0.00525 -0.00549 -3.12950 D65 0.00012 -0.00010 0.00000 -0.00001 -0.00007 0.00004 D66 -3.08168 -0.00078 0.00000 0.00515 0.00496 -3.07672 D67 3.08075 0.00057 0.00000 -0.00545 -0.00531 3.07545 D68 -0.00105 -0.00011 0.00000 -0.00029 -0.00027 -0.00132 D69 1.26392 0.00040 0.00000 0.03438 0.03404 1.29795 D70 3.13286 0.00062 0.00000 -0.00177 -0.00186 3.13099 D71 -0.98353 0.00605 0.00000 0.01770 0.01758 -0.96596 D72 -1.93345 0.00030 0.00000 0.02958 0.02936 -1.90409 D73 -0.06451 0.00053 0.00000 -0.00657 -0.00655 -0.07105 D74 2.10229 0.00595 0.00000 0.01290 0.01290 2.11519 D75 -1.27422 -0.00772 0.00000 -0.03022 -0.03001 -1.30422 D76 0.96141 0.00711 0.00000 -0.02762 -0.02797 0.93344 D77 2.97721 0.00703 0.00000 -0.01792 -0.01792 2.95929 D78 0.95534 -0.01495 0.00000 -0.01668 -0.01640 0.93894 D79 -3.09222 -0.00012 0.00000 -0.01409 -0.01436 -3.10658 D80 -1.07642 -0.00020 0.00000 -0.00439 -0.00432 -1.08074 D81 3.11679 -0.00788 0.00000 0.00249 0.00274 3.11954 D82 -0.93076 0.00695 0.00000 0.00508 0.00478 -0.92598 D83 1.08504 0.00687 0.00000 0.01478 0.01482 1.09986 D84 0.59962 -0.01526 0.00000 0.04021 0.04044 0.64006 D85 2.64161 -0.01057 0.00000 0.04794 0.04841 2.69002 D86 -1.47159 -0.02103 0.00000 0.05125 0.05188 -1.41971 D87 0.00349 0.00040 0.00000 -0.00006 -0.00013 0.00336 D88 -2.12286 -0.00022 0.00000 0.00558 0.00550 -2.11736 D89 2.02042 0.00213 0.00000 -0.00478 -0.00481 2.01561 D90 2.12807 0.00029 0.00000 -0.00659 -0.00662 2.12145 D91 0.00172 -0.00032 0.00000 -0.00095 -0.00098 0.00074 D92 -2.13819 0.00202 0.00000 -0.01132 -0.01130 -2.14948 D93 -2.01692 -0.00179 0.00000 0.00471 0.00468 -2.01224 D94 2.13992 -0.00240 0.00000 0.01035 0.01032 2.15023 D95 0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00001 D96 -0.46416 0.01451 0.00000 -0.01656 -0.01659 -0.48075 D97 1.60769 0.02027 0.00000 -0.02770 -0.02816 1.57953 D98 -2.50557 0.00974 0.00000 -0.02449 -0.02476 -2.53032 Item Value Threshold Converged? Maximum Force 0.181025 0.000450 NO RMS Force 0.022906 0.000300 NO Maximum Displacement 0.092283 0.001800 NO RMS Displacement 0.020790 0.001200 NO Predicted change in Energy= 3.754908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.191315 0.084965 0.093994 2 6 0 0.246998 0.837096 -1.033066 3 1 0 0.080297 1.156122 -2.056249 4 6 0 0.260549 -0.698167 -1.037513 5 1 0 0.099384 -1.018482 -2.061210 6 6 0 1.366927 -0.948693 -0.037876 7 6 0 1.350995 1.105633 -0.036354 8 8 0 1.764320 -1.977397 0.444701 9 8 0 1.735247 2.142629 0.441026 10 6 0 -1.288297 -1.327136 0.084971 11 6 0 -2.431654 -0.913167 -0.731788 12 6 0 -2.440519 0.756170 -0.726184 13 6 0 -1.300942 1.176700 0.093767 14 1 0 -1.309352 -2.418262 0.039854 15 1 0 -3.133112 -1.595418 -1.172030 16 1 0 -3.148273 1.434282 -1.162575 17 1 0 -1.338327 2.269112 0.060959 18 6 0 -0.902193 -0.996819 1.526019 19 1 0 0.007747 -1.543162 1.790157 20 1 0 -1.683704 -1.360422 2.194154 21 6 0 -0.907926 0.838464 1.531478 22 1 0 0.002206 1.382300 1.799179 23 1 0 -1.691241 1.194572 2.201385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.369880 0.000000 3 H 3.198018 1.084652 0.000000 4 C 2.370962 1.535329 2.123371 0.000000 5 H 3.199793 2.126509 2.174694 1.084681 0.000000 6 C 1.328704 2.331027 3.187396 1.511988 2.388601 7 C 1.328492 1.511408 2.386880 2.333470 3.190366 8 O 2.135102 3.522418 4.348520 2.468747 3.157707 9 O 2.135979 2.468248 3.154114 3.525752 4.350845 10 C 3.755238 2.879416 3.553089 2.013578 2.574300 11 C 4.801044 3.213933 3.513695 2.718024 2.860876 12 C 4.751536 2.706192 2.878116 3.083471 3.373840 13 C 3.658927 1.944532 2.555546 2.689457 3.379892 14 H 4.303923 3.764404 4.370469 2.565938 2.891088 15 H 5.725036 4.166723 4.321900 3.512847 3.401842 16 H 5.648966 3.449822 3.361502 4.022816 4.167838 17 H 4.150899 2.400170 2.780973 3.545108 4.168800 18 C 3.576415 3.351536 4.293377 2.830699 3.724491 19 H 3.208698 3.700467 4.699600 2.962033 3.888022 20 H 4.638490 4.355645 5.245057 3.829148 4.626495 21 C 3.498487 2.812603 3.734873 3.213453 4.167772 22 H 3.063158 2.894612 3.862846 3.527308 4.547065 23 H 4.554839 3.787642 4.611645 4.228759 5.125784 6 7 8 9 10 6 C 0.000000 7 C 2.054388 0.000000 8 O 1.203758 3.147591 0.000000 9 O 3.149806 1.204534 4.120130 0.000000 10 C 2.684869 3.591510 3.141769 4.616044 0.000000 11 C 3.861605 4.343687 4.485856 5.298721 1.464831 12 C 4.228117 3.869569 5.150149 4.552106 2.515105 13 C 3.413525 2.656078 4.412178 3.205004 2.503884 14 H 3.054201 4.416004 3.131409 5.498386 1.092261 15 H 4.685607 5.356552 5.171515 6.346327 2.248415 16 H 5.227863 4.649709 6.193259 5.188647 3.555462 17 H 4.205049 2.931826 5.273188 3.099566 3.596676 18 C 2.756263 3.455165 3.039913 4.241395 1.528007 19 H 2.354244 3.486628 2.254852 4.288294 2.152686 20 H 3.802345 4.501776 3.915368 5.199428 2.146185 21 C 3.291163 2.762643 4.031259 3.142657 2.631898 22 H 3.266614 2.294549 4.028303 2.329401 3.456147 23 H 4.354338 3.777642 5.008814 3.967177 3.316713 11 12 13 14 15 11 C 0.000000 12 C 1.669370 0.000000 13 C 2.515471 1.465538 0.000000 14 H 2.029853 3.455918 3.595377 0.000000 15 H 1.072998 2.491672 3.555802 2.339195 0.000000 16 H 2.491914 1.072934 2.248861 4.435038 3.029753 17 H 3.456980 2.030619 1.093543 4.687511 4.435776 18 C 2.728358 3.242196 2.633350 2.096417 3.551731 19 H 3.564796 4.196773 3.462377 2.358836 4.317670 20 H 3.052967 3.685256 3.315889 2.429028 3.672493 21 C 3.242272 2.729954 1.528357 3.604490 4.264292 22 H 4.195073 3.568810 2.156129 4.388586 5.246438 23 H 3.687041 3.053567 2.143526 4.227366 4.609009 16 17 18 19 20 16 H 0.000000 17 H 2.338777 0.000000 18 C 4.264231 3.605956 0.000000 19 H 5.248262 4.397212 1.093732 0.000000 20 H 4.606839 4.224136 1.090584 1.748603 0.000000 21 C 3.554163 2.096288 1.835300 2.564666 2.424061 22 H 4.324373 2.367461 2.559836 2.925482 3.243582 23 H 3.673776 2.420869 2.425059 3.248208 2.555015 21 22 23 21 C 0.000000 22 H 1.093509 0.000000 23 H 1.090491 1.750649 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 8 0 -2.212505 0.144662 -0.163864 2 6 0 -0.274017 -0.845350 -1.101133 3 1 0 -0.061379 -1.221826 -2.095880 4 6 0 -0.128129 0.681977 -1.157912 5 1 0 0.145263 0.941584 -2.174964 6 6 0 -1.277716 1.083832 -0.261769 7 6 0 -1.474761 -0.959839 -0.190386 8 8 0 -1.603130 2.166460 0.151819 9 8 0 -2.000639 -1.932186 0.288044 10 6 0 1.384519 1.198247 0.066774 11 6 0 2.539479 0.637813 -0.638713 12 6 0 2.374971 -1.022273 -0.576693 13 6 0 1.137097 -1.291633 0.160134 14 1 0 1.521925 2.278902 -0.012841 15 1 0 3.340220 1.227183 -1.042173 16 1 0 3.040788 -1.785664 -0.930401 17 1 0 1.063624 -2.382684 0.166991 18 6 0 0.854270 0.968679 1.481320 19 1 0 -0.012129 1.614237 1.651193 20 1 0 1.614310 1.279377 2.199079 21 6 0 0.669485 -0.856060 1.548475 22 1 0 -0.310271 -1.294043 1.758262 23 1 0 1.356649 -1.260908 2.292165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622435 0.8692370 0.6916951 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 471.1016934053 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004213 0.002278 0.004642 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.164189429314 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0035 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 8 0.073036873 0.001519718 0.037391020 2 6 -0.060741240 -0.059177451 0.066607314 3 1 0.004703639 0.027353829 0.003488411 4 6 -0.047213220 0.037129551 0.059216332 5 1 0.006644638 -0.026589802 0.002991431 6 6 -0.035127592 -0.103007196 -0.081371922 7 6 -0.034827615 0.103671266 -0.078594300 8 8 0.011382396 -0.057863415 0.030030358 9 8 0.008771200 0.056204023 0.029118574 10 6 0.010952148 -0.000673154 -0.030362800 11 6 0.033074752 0.201272476 0.042967841 12 6 0.034227289 -0.202125925 0.040042942 13 6 0.018107439 0.021495089 -0.035520179 14 1 0.015503514 -0.020451208 -0.006419391 15 1 -0.002993296 0.004564196 -0.008523136 16 1 -0.002962715 -0.004510880 -0.008155202 17 1 0.008604188 0.022651196 -0.001727248 18 6 -0.023076340 0.090182244 -0.046676194 19 1 0.014585053 0.011025656 0.005715118 20 1 -0.012922205 0.006525190 0.010527126 21 6 -0.021419598 -0.091613763 -0.047129662 22 1 0.014338733 -0.010916838 0.005842890 23 1 -0.012648041 -0.006664803 0.010540675 ------------------------------------------------------------------- Cartesian Forces: Max 0.202125925 RMS 0.052062936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178199567 RMS 0.022825575 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 --- 0.00476 0.00572 0.00763 0.01329 0.01578 Eigenvalues --- 0.01806 0.02014 0.02250 0.02376 0.02493 Eigenvalues --- 0.02962 0.03257 0.03456 0.03495 0.03842 Eigenvalues --- 0.04071 0.04156 0.04818 0.05057 0.05307 Eigenvalues --- 0.05363 0.05406 0.05567 0.05866 0.06035 Eigenvalues --- 0.06140 0.06780 0.08341 0.08585 0.08870 Eigenvalues --- 0.11136 0.11792 0.12348 0.13453 0.14934 Eigenvalues --- 0.15931 0.15953 0.16691 0.17882 0.18845 Eigenvalues --- 0.19074 0.19919 0.23277 0.25354 0.25585 Eigenvalues --- 0.26844 0.29550 0.29660 0.31569 0.32231 Eigenvalues --- 0.34173 0.35823 0.35825 0.35885 0.35889 Eigenvalues --- 0.35975 0.36021 0.37070 0.37070 0.51254 Eigenvalues --- 0.53570 1.01594 1.032911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D68 D66 D74 D72 D67 1 0.60459 0.30948 -0.28750 -0.28655 0.28651 D73 D51 D55 D53 D70 1 -0.28291 -0.26564 -0.26521 -0.26228 0.01365 QST in optimization variable space. Eigenvectors 1 and 21 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.09880 -0.09880 -0.22563 0.05363 2 R2 0.09825 -0.09825 0.00412 0.00572 3 R3 0.00454 -0.00454 -0.00132 0.00763 4 R4 -0.00261 0.00261 0.00041 0.01329 5 R5 -0.00533 0.00533 -0.00049 0.01578 6 R6 -0.29496 0.29496 0.00283 0.01806 7 R7 0.00457 -0.00457 -0.01472 0.02014 8 R8 -0.00446 0.00446 -0.00240 0.02250 9 R9 -0.32339 0.32339 -0.00047 0.02376 10 R10 0.01548 -0.01548 0.00061 0.02493 11 R11 0.01693 -0.01693 0.00057 0.02962 12 R12 0.21433 -0.21433 0.00701 0.03257 13 R13 0.19361 -0.19361 -0.00435 0.03456 14 R14 -0.00941 0.00941 0.00300 0.03495 15 R15 0.01512 -0.01512 -0.00090 0.03842 16 R16 -0.03073 0.03073 0.00264 0.04071 17 R17 -0.40455 0.40455 -0.00107 0.04156 18 R18 0.00209 -0.00209 -0.00439 0.04818 19 R19 -0.00899 0.00899 0.00625 0.05057 20 R20 0.00202 -0.00202 -0.00021 0.05307 21 R21 0.01668 -0.01668 -0.00027 0.00476 22 R22 -0.03029 0.03029 -0.00171 0.05406 23 R23 0.01373 -0.01373 -0.00470 0.05567 24 R24 0.01112 -0.01112 -0.00212 0.05866 25 R25 -0.27294 0.27294 -0.00107 0.06035 26 R26 0.01299 -0.01299 -0.00080 0.06140 27 R27 0.01100 -0.01100 -0.00008 0.06780 28 A1 0.08640 -0.08640 0.00203 0.08341 29 A2 0.03255 -0.03255 -0.00364 0.08585 30 A3 -0.12279 0.12279 -0.00433 0.08870 31 A4 -0.01519 0.01519 -0.00144 0.11136 32 A5 0.05342 -0.05342 -0.00029 0.11792 33 A6 0.02871 -0.02871 -0.01991 0.12348 34 A7 0.06398 -0.06398 0.00513 0.13453 35 A8 0.03520 -0.03520 -0.04322 0.14934 36 A9 0.05112 -0.05112 -0.00060 0.15931 37 A10 -0.01372 0.01372 -0.00268 0.15953 38 A11 -0.12108 0.12108 -0.04070 0.16691 39 A12 -0.00521 0.00521 -0.00646 0.17882 40 A13 0.06505 -0.06505 -0.00485 0.18845 41 A14 -0.04231 0.04231 -0.01931 0.19074 42 A15 0.05317 -0.05317 -0.02360 0.19919 43 A16 0.01404 -0.01404 0.00076 0.23277 44 A17 -0.04299 0.04299 0.00289 0.25354 45 A18 0.05440 -0.05440 -0.01969 0.25585 46 A19 0.01321 -0.01321 -0.00123 0.26844 47 A20 -0.08286 0.08286 -0.00037 0.29550 48 A21 -0.05191 0.05191 -0.00756 0.29660 49 A22 0.04883 -0.04883 -0.01737 0.31569 50 A23 -0.00993 0.00993 0.00035 0.32231 51 A24 0.02252 -0.02252 0.00691 0.34173 52 A25 0.05248 -0.05248 0.00816 0.35823 53 A26 -0.14041 0.14041 0.00026 0.35825 54 A27 0.03867 -0.03867 0.00011 0.35885 55 A28 0.05848 -0.05848 0.00243 0.35889 56 A29 -0.01084 0.01084 0.01204 0.35975 57 A30 -0.04633 0.04633 -0.00014 0.36021 58 A31 0.05787 -0.05787 0.00098 0.37070 59 A32 -0.04573 0.04573 0.00119 0.37070 60 A33 -0.01082 0.01082 0.05527 0.51254 61 A34 0.04489 -0.04489 0.00273 0.53570 62 A35 0.02881 -0.02881 0.02464 1.01594 63 A36 0.01680 -0.01680 0.01868 1.03291 64 A37 0.05135 -0.05135 0.000001000.00000 65 A38 -0.13943 0.13943 0.000001000.00000 66 A39 0.03748 -0.03748 0.000001000.00000 67 A40 -0.01288 0.01288 0.000001000.00000 68 A41 0.00599 -0.00599 0.000001000.00000 69 A42 0.03227 -0.03227 0.000001000.00000 70 A43 -0.01092 0.01092 0.000001000.00000 71 A44 0.01210 -0.01210 0.000001000.00000 72 A45 -0.02542 0.02542 0.000001000.00000 73 A46 -0.02935 0.02935 0.000001000.00000 74 A47 0.03349 -0.03349 0.000001000.00000 75 A48 -0.00957 0.00957 0.000001000.00000 76 A49 0.00279 -0.00279 0.000001000.00000 77 A50 0.00680 -0.00680 0.000001000.00000 78 A51 -0.02434 0.02434 0.000001000.00000 79 A52 -0.00826 0.00826 0.000001000.00000 80 A53 -0.05493 0.05493 0.000001000.00000 81 D1 -0.14032 0.14032 0.000001000.00000 82 D2 -0.04462 0.04462 0.000001000.00000 83 D3 0.14202 -0.14202 0.000001000.00000 84 D4 0.04912 -0.04912 0.000001000.00000 85 D5 -0.00021 0.00021 0.000001000.00000 86 D6 -0.09054 0.09054 0.000001000.00000 87 D7 -0.00525 0.00525 0.000001000.00000 88 D8 0.09247 -0.09247 0.000001000.00000 89 D9 0.00213 -0.00213 0.000001000.00000 90 D10 0.08743 -0.08743 0.000001000.00000 91 D11 0.00743 -0.00743 0.000001000.00000 92 D12 -0.08290 0.08290 0.000001000.00000 93 D13 0.00240 -0.00240 0.000001000.00000 94 D14 -0.11305 0.11305 0.000001000.00000 95 D15 0.00301 -0.00301 0.000001000.00000 96 D16 -0.09909 0.09909 0.000001000.00000 97 D17 0.01698 -0.01698 0.000001000.00000 98 D18 -0.04387 0.04387 0.000001000.00000 99 D19 0.07220 -0.07220 0.000001000.00000 100 D20 0.12816 -0.12816 0.000001000.00000 101 D21 0.05155 -0.05155 0.000001000.00000 102 D22 -0.00628 0.00628 0.000001000.00000 103 D23 0.08185 -0.08185 0.000001000.00000 104 D24 0.00525 -0.00525 0.000001000.00000 105 D25 -0.05259 0.05259 0.000001000.00000 106 D26 0.00559 -0.00559 0.000001000.00000 107 D27 -0.07101 0.07101 0.000001000.00000 108 D28 -0.12885 0.12885 0.000001000.00000 109 D29 0.09547 -0.09547 0.000001000.00000 110 D30 -0.02362 0.02362 0.000001000.00000 111 D31 0.11213 -0.11213 0.000001000.00000 112 D32 -0.00696 0.00696 0.000001000.00000 113 D33 0.08345 -0.08345 0.000001000.00000 114 D34 -0.03564 0.03564 0.000001000.00000 115 D35 -0.08371 0.08371 0.000001000.00000 116 D36 -0.00930 0.00930 0.000001000.00000 117 D37 0.04044 -0.04044 0.000001000.00000 118 D38 -0.11513 0.11513 0.000001000.00000 119 D39 -0.04072 0.04072 0.000001000.00000 120 D40 0.00902 -0.00902 0.000001000.00000 121 D41 -0.00842 0.00842 0.000001000.00000 122 D42 0.06599 -0.06599 0.000001000.00000 123 D43 0.11573 -0.11573 0.000001000.00000 124 D44 -0.07632 0.07632 0.000001000.00000 125 D45 0.03216 -0.03216 0.000001000.00000 126 D46 0.05531 -0.05531 0.000001000.00000 127 D47 -0.04968 0.04968 0.000001000.00000 128 D48 0.07075 -0.07075 0.000001000.00000 129 D49 -0.05888 0.05888 0.000001000.00000 130 D50 0.02925 -0.02925 0.000001000.00000 131 D51 0.01011 -0.01011 0.000001000.00000 132 D52 0.00581 -0.00581 0.000001000.00000 133 D53 -0.01333 0.01333 0.000001000.00000 134 D54 0.00812 -0.00812 0.000001000.00000 135 D55 -0.01102 0.01102 0.000001000.00000 136 D56 -0.03868 0.03868 0.000001000.00000 137 D57 -0.02188 0.02188 0.000001000.00000 138 D58 -0.01127 0.01127 0.000001000.00000 139 D59 -0.02272 0.02272 0.000001000.00000 140 D60 -0.00593 0.00593 0.000001000.00000 141 D61 0.00469 -0.00469 0.000001000.00000 142 D62 -0.02439 0.02439 0.000001000.00000 143 D63 -0.00759 0.00759 0.000001000.00000 144 D64 0.00302 -0.00302 0.000001000.00000 145 D65 -0.00017 0.00017 0.000001000.00000 146 D66 -0.02351 0.02351 0.000001000.00000 147 D67 0.02238 -0.02238 0.000001000.00000 148 D68 -0.00096 0.00096 0.000001000.00000 149 D69 -0.06450 0.06450 0.000001000.00000 150 D70 -0.00174 0.00174 0.000001000.00000 151 D71 -0.00600 0.00600 0.000001000.00000 152 D72 -0.04457 0.04457 0.000001000.00000 153 D73 0.01819 -0.01819 0.000001000.00000 154 D74 0.01393 -0.01393 0.000001000.00000 155 D75 0.04426 -0.04426 0.000001000.00000 156 D76 0.06806 -0.06806 0.000001000.00000 157 D77 0.05448 -0.05448 0.000001000.00000 158 D78 -0.00922 0.00922 0.000001000.00000 159 D79 0.01458 -0.01458 0.000001000.00000 160 D80 0.00100 -0.00100 0.000001000.00000 161 D81 -0.00942 0.00942 0.000001000.00000 162 D82 0.01438 -0.01438 0.000001000.00000 163 D83 0.00080 -0.00080 0.000001000.00000 164 D84 -0.08107 0.08107 0.000001000.00000 165 D85 -0.08658 0.08658 0.000001000.00000 166 D86 -0.12242 0.12242 0.000001000.00000 167 D87 0.00260 -0.00260 0.000001000.00000 168 D88 -0.01610 0.01610 0.000001000.00000 169 D89 0.01223 -0.01223 0.000001000.00000 170 D90 0.01948 -0.01948 0.000001000.00000 171 D91 0.00078 -0.00078 0.000001000.00000 172 D92 0.02911 -0.02911 0.000001000.00000 173 D93 -0.00960 0.00960 0.000001000.00000 174 D94 -0.02830 0.02830 0.000001000.00000 175 D95 0.00003 -0.00003 0.000001000.00000 176 D96 0.04939 -0.04939 0.000001000.00000 177 D97 0.09141 -0.09141 0.000001000.00000 178 D98 0.05563 -0.05563 0.000001000.00000 RFO step: Lambda0=2.540300837D-01 Lambda=-4.07279253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02159825 RMS(Int)= 0.00053438 Iteration 2 RMS(Cart)= 0.00053102 RMS(Int)= 0.00026039 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51089 0.09486 0.00000 -0.01034 -0.01024 2.50064 R2 2.51049 0.09570 0.00000 -0.01005 -0.00989 2.50060 R3 2.04970 0.00403 0.00000 -0.00118 -0.00118 2.04851 R4 2.90135 0.01855 0.00000 0.00621 0.00672 2.90807 R5 2.85615 -0.00423 0.00000 -0.00173 -0.00165 2.85450 R6 3.67463 -0.05310 0.00000 0.11203 0.11215 3.78679 R7 2.04975 0.00404 0.00000 -0.00120 -0.00120 2.04854 R8 2.85724 -0.00464 0.00000 -0.00274 -0.00286 2.85438 R9 3.80511 -0.05441 0.00000 0.12792 0.12774 3.93285 R10 2.27477 0.04900 0.00000 0.00180 0.00225 2.27702 R11 2.27624 0.04675 0.00000 0.00107 0.00129 2.27753 R12 4.26105 0.00544 0.00000 -0.12979 -0.12972 4.13134 R13 4.40193 0.00828 0.00000 -0.11263 -0.11273 4.28920 R14 2.76813 -0.03494 0.00000 -0.01507 -0.01509 2.75304 R15 2.06407 0.02040 0.00000 0.00230 0.00230 2.06638 R16 2.88751 -0.03178 0.00000 -0.00467 -0.00468 2.88283 R17 3.15465 -0.17820 0.00000 0.07349 0.07344 3.22809 R18 2.02767 0.00255 0.00000 0.00003 0.00003 2.02770 R19 2.76947 -0.03393 0.00000 -0.01467 -0.01469 2.75478 R20 2.02755 0.00242 0.00000 -0.00001 -0.00001 2.02754 R21 2.06650 0.02239 0.00000 0.00244 0.00244 2.06894 R22 2.88818 -0.03062 0.00000 -0.00433 -0.00438 2.88380 R23 2.06685 0.01835 0.00000 0.00114 0.00098 2.06783 R24 2.06090 0.01353 0.00000 0.00043 0.00043 2.06133 R25 3.46821 -0.07441 0.00000 0.06860 0.06797 3.53619 R26 2.06643 0.01874 0.00000 0.00121 0.00109 2.06753 R27 2.06073 0.01338 0.00000 0.00041 0.00041 2.06114 A1 1.76756 0.00597 0.00000 -0.02561 -0.02620 1.74136 A2 1.86789 -0.00016 0.00000 -0.01126 -0.01140 1.85649 A3 2.32141 -0.01945 0.00000 0.04791 0.04814 2.36956 A4 1.95297 -0.00064 0.00000 0.00076 0.00063 1.95360 A5 1.74480 0.02429 0.00000 -0.01176 -0.01215 1.73265 A6 1.75518 -0.00592 0.00000 -0.01621 -0.01622 1.73896 A7 1.73989 0.00591 0.00000 -0.02586 -0.02627 1.71362 A8 1.87205 0.00127 0.00000 -0.01045 -0.01065 1.86140 A9 1.74186 0.02539 0.00000 -0.01026 -0.01037 1.73149 A10 1.87963 -0.01449 0.00000 -0.00190 -0.00193 1.87770 A11 2.32370 -0.01941 0.00000 0.04758 0.04768 2.37138 A12 1.89608 0.00189 0.00000 -0.00365 -0.00342 1.89266 A13 1.71382 0.00370 0.00000 -0.02780 -0.02808 1.68574 A14 1.97221 -0.02561 0.00000 0.00038 -0.00028 1.97192 A15 2.00446 0.01363 0.00000 -0.01176 -0.01106 1.99341 A16 2.27603 0.01654 0.00000 0.00549 0.00515 2.28118 A17 1.97168 -0.02488 0.00000 0.00121 0.00067 1.97235 A18 2.00508 0.01267 0.00000 -0.01260 -0.01214 1.99294 A19 2.27488 0.01652 0.00000 0.00535 0.00514 2.28001 A20 1.38723 -0.02508 0.00000 0.03594 0.03643 1.42366 A21 1.27942 -0.02022 0.00000 0.02078 0.02087 1.30029 A22 1.77347 0.00508 0.00000 -0.02389 -0.02373 1.74974 A23 1.87952 -0.00975 0.00000 -0.00572 -0.00594 1.87358 A24 1.83780 0.00677 0.00000 -0.01134 -0.01126 1.82654 A25 1.81753 0.01298 0.00000 -0.01138 -0.01178 1.80575 A26 2.29426 -0.02431 0.00000 0.05378 0.05375 2.34801 A27 1.83359 0.00866 0.00000 -0.00950 -0.00972 1.82387 A28 1.85967 0.02221 0.00000 -0.01198 -0.01235 1.84732 A29 2.16439 -0.00260 0.00000 0.00473 0.00491 2.16930 A30 2.25716 -0.01956 0.00000 0.00689 0.00709 2.26425 A31 1.85948 0.02158 0.00000 -0.01244 -0.01281 1.84666 A32 2.25769 -0.01904 0.00000 0.00717 0.00737 2.26506 A33 2.16413 -0.00248 0.00000 0.00493 0.00510 2.16924 A34 1.81797 0.00631 0.00000 -0.02106 -0.02129 1.79668 A35 1.75615 -0.00475 0.00000 -0.01980 -0.01997 1.73618 A36 1.87734 0.00604 0.00000 -0.00832 -0.00852 1.86882 A37 1.81654 0.01203 0.00000 -0.01225 -0.01265 1.80389 A38 2.29529 -0.02416 0.00000 0.05371 0.05376 2.34905 A39 1.83184 0.00815 0.00000 -0.01015 -0.01042 1.82142 A40 1.90710 -0.00923 0.00000 -0.00110 -0.00067 1.90642 A41 1.90142 0.00739 0.00000 0.00236 0.00225 1.90366 A42 1.79075 0.00147 0.00000 -0.01122 -0.01138 1.77937 A43 1.85635 -0.00014 0.00000 0.00898 0.00922 1.86556 A44 2.09601 0.01653 0.00000 0.00251 0.00179 2.09780 A45 1.90640 -0.01601 0.00000 -0.00203 -0.00179 1.90461 A46 2.21455 0.01518 0.00000 0.02566 0.02479 2.23935 A47 1.79190 0.00082 0.00000 -0.01235 -0.01261 1.77929 A48 1.91161 -0.00829 0.00000 -0.00091 -0.00052 1.91109 A49 1.89747 0.00726 0.00000 0.00331 0.00327 1.90074 A50 2.08916 0.01652 0.00000 0.00437 0.00388 2.09303 A51 1.90776 -0.01588 0.00000 -0.00189 -0.00163 1.90614 A52 1.85986 -0.00050 0.00000 0.00705 0.00711 1.86697 A53 2.26376 0.01101 0.00000 0.03482 0.03456 2.29832 D1 0.62631 -0.01104 0.00000 0.06081 0.06036 0.68667 D2 -2.75003 0.00857 0.00000 0.03954 0.03913 -2.71090 D3 -0.62330 0.01177 0.00000 -0.06032 -0.05989 -0.68320 D4 2.75719 -0.00668 0.00000 -0.03884 -0.03854 2.71865 D5 -0.00031 -0.00045 0.00000 -0.00038 -0.00034 -0.00065 D6 2.46562 -0.00559 0.00000 0.04436 0.04432 2.50993 D7 -2.03832 0.00407 0.00000 0.01022 0.01000 -2.02832 D8 -2.46273 0.00657 0.00000 -0.04389 -0.04373 -2.50646 D9 0.00320 0.00143 0.00000 0.00086 0.00092 0.00412 D10 1.78245 0.01109 0.00000 -0.03329 -0.03340 1.74905 D11 2.04156 -0.00382 0.00000 -0.01076 -0.01054 2.03103 D12 -1.77570 -0.00895 0.00000 0.03399 0.03412 -1.74158 D13 0.00355 0.00070 0.00000 -0.00016 -0.00020 0.00335 D14 -1.79482 -0.02093 0.00000 0.03058 0.03062 -1.76420 D15 1.06127 -0.00108 0.00000 0.00165 0.00164 1.06291 D16 0.38299 -0.00740 0.00000 0.03887 0.03871 0.42170 D17 -3.04411 0.01245 0.00000 0.00995 0.00973 -3.03437 D18 2.17443 -0.00705 0.00000 0.01389 0.01414 2.18857 D19 -1.25267 0.01280 0.00000 -0.01504 -0.01485 -1.26751 D20 0.75672 0.01827 0.00000 -0.04583 -0.04553 0.71119 D21 -1.12148 0.00521 0.00000 -0.02049 -0.02051 -1.14199 D22 -3.03365 -0.00367 0.00000 0.00119 0.00114 -3.03251 D23 -1.22112 0.02176 0.00000 -0.02486 -0.02452 -1.24564 D24 -3.09933 0.00871 0.00000 0.00048 0.00051 -3.09882 D25 1.27169 -0.00018 0.00000 0.02215 0.02216 1.29385 D26 -3.00401 -0.00357 0.00000 -0.00327 -0.00313 -3.00714 D27 1.40097 -0.01662 0.00000 0.02207 0.02190 1.42287 D28 -0.51120 -0.02551 0.00000 0.04374 0.04355 -0.46765 D29 -0.38921 0.00489 0.00000 -0.04053 -0.04049 -0.42970 D30 3.03325 -0.01652 0.00000 -0.01195 -0.01184 3.02140 D31 1.79361 0.02223 0.00000 -0.02914 -0.02890 1.76471 D32 -1.06712 0.00082 0.00000 -0.00056 -0.00025 -1.06737 D33 -2.30321 0.01361 0.00000 -0.02982 -0.03020 -2.33341 D34 1.11925 -0.00781 0.00000 -0.00125 -0.00155 1.11769 D35 1.18744 -0.02291 0.00000 0.02416 0.02422 1.21165 D36 3.09162 -0.00975 0.00000 0.00000 0.00008 3.09171 D37 -1.24185 -0.00101 0.00000 -0.01827 -0.01826 -1.26011 D38 -0.83483 -0.01770 0.00000 0.03934 0.03946 -0.79538 D39 1.06935 -0.00455 0.00000 0.01519 0.01532 1.08468 D40 3.01907 0.00420 0.00000 -0.00309 -0.00302 3.01604 D41 2.98669 0.00245 0.00000 0.00269 0.00279 2.98947 D42 -1.39231 0.01560 0.00000 -0.02147 -0.02135 -1.41366 D43 0.55740 0.02435 0.00000 -0.03975 -0.03969 0.51771 D44 1.97515 -0.00796 0.00000 0.02765 0.02799 2.00314 D45 -1.45147 0.00875 0.00000 0.00027 0.00049 -1.45098 D46 -1.90313 0.00482 0.00000 -0.01726 -0.01735 -1.92048 D47 1.52835 -0.01045 0.00000 0.01024 0.01018 1.53853 D48 0.50357 0.00198 0.00000 -0.03861 -0.03909 0.46448 D49 -0.60249 -0.00333 0.00000 0.02557 0.02596 -0.57653 D50 -1.17299 -0.00314 0.00000 -0.01544 -0.01489 -1.18788 D51 2.03036 -0.00334 0.00000 -0.01012 -0.00980 2.02057 D52 -3.12455 0.00142 0.00000 0.00286 0.00310 -3.12145 D53 0.07880 0.00122 0.00000 0.00818 0.00819 0.08699 D54 0.96927 -0.00629 0.00000 -0.01772 -0.01764 0.95163 D55 -2.11056 -0.00650 0.00000 -0.01239 -0.01255 -2.12311 D56 -1.07102 -0.00584 0.00000 0.01503 0.01553 -1.05550 D57 -3.09238 -0.00469 0.00000 0.00361 0.00362 -3.08876 D58 1.17161 0.00970 0.00000 0.01042 0.01026 1.18187 D59 3.09450 -0.00118 0.00000 0.02041 0.02104 3.11554 D60 1.07314 -0.00003 0.00000 0.00898 0.00914 1.08228 D61 -0.94606 0.01437 0.00000 0.01579 0.01578 -0.93028 D62 0.91105 -0.01033 0.00000 0.00002 0.00049 0.91155 D63 -1.11030 -0.00918 0.00000 -0.01140 -0.01141 -1.12171 D64 -3.12950 0.00522 0.00000 -0.00459 -0.00477 -3.13427 D65 0.00004 -0.00001 0.00000 0.00013 0.00005 0.00010 D66 -3.07672 -0.00127 0.00000 0.00590 0.00568 -3.07105 D67 3.07545 0.00115 0.00000 -0.00573 -0.00558 3.06986 D68 -0.00132 -0.00011 0.00000 0.00003 0.00004 -0.00128 D69 1.29795 -0.00034 0.00000 0.03066 0.03023 1.32818 D70 3.13099 0.00054 0.00000 -0.00169 -0.00181 3.12918 D71 -0.96596 0.00645 0.00000 0.01642 0.01627 -0.94969 D72 -1.90409 -0.00001 0.00000 0.02544 0.02516 -1.87893 D73 -0.07105 0.00087 0.00000 -0.00691 -0.00688 -0.07793 D74 2.11519 0.00679 0.00000 0.01120 0.01120 2.12638 D75 -1.30422 -0.00743 0.00000 -0.02535 -0.02517 -1.32939 D76 0.93344 0.00827 0.00000 -0.02837 -0.02865 0.90479 D77 2.95929 0.00718 0.00000 -0.01859 -0.01858 2.94071 D78 0.93894 -0.01492 0.00000 -0.01386 -0.01364 0.92530 D79 -3.10658 0.00078 0.00000 -0.01688 -0.01712 -3.12370 D80 -1.08074 -0.00031 0.00000 -0.00710 -0.00705 -1.08779 D81 3.11954 -0.00773 0.00000 0.00396 0.00415 3.12369 D82 -0.92598 0.00797 0.00000 0.00093 0.00067 -0.92531 D83 1.09986 0.00688 0.00000 0.01071 0.01074 1.11060 D84 0.64006 -0.01428 0.00000 0.03760 0.03769 0.67776 D85 2.69002 -0.01038 0.00000 0.04472 0.04507 2.73509 D86 -1.41971 -0.02013 0.00000 0.05194 0.05238 -1.36733 D87 0.00336 0.00035 0.00000 -0.00085 -0.00088 0.00247 D88 -2.11736 0.00036 0.00000 0.00763 0.00757 -2.10978 D89 2.01561 0.00243 0.00000 -0.00397 -0.00400 2.01161 D90 2.12145 -0.00038 0.00000 -0.00989 -0.00989 2.11156 D91 0.00074 -0.00036 0.00000 -0.00141 -0.00143 -0.00069 D92 -2.14948 0.00171 0.00000 -0.01301 -0.01301 -2.16249 D93 -2.01224 -0.00216 0.00000 0.00284 0.00285 -2.00939 D94 2.15023 -0.00215 0.00000 0.01131 0.01131 2.16154 D95 0.00001 -0.00007 0.00000 -0.00028 -0.00026 -0.00026 D96 -0.48075 0.01369 0.00000 -0.01676 -0.01673 -0.49748 D97 1.57953 0.01954 0.00000 -0.03111 -0.03145 1.54808 D98 -2.53032 0.00969 0.00000 -0.02409 -0.02429 -2.55461 Item Value Threshold Converged? Maximum Force 0.178200 0.000450 NO RMS Force 0.022826 0.000300 NO Maximum Displacement 0.069738 0.001800 NO RMS Displacement 0.021525 0.001200 NO Predicted change in Energy= 5.306703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.196223 0.087923 0.079175 2 6 0 0.268307 0.847425 -1.061671 3 1 0 0.085997 1.153520 -2.085478 4 6 0 0.278276 -0.691427 -1.064323 5 1 0 0.099556 -1.001443 -2.087601 6 6 0 1.355542 -0.927908 -0.032282 7 6 0 1.346514 1.096062 -0.033385 8 8 0 1.741231 -1.947254 0.481605 9 8 0 1.727324 2.121632 0.472321 10 6 0 -1.318594 -1.332542 0.106262 11 6 0 -2.436127 -0.936329 -0.740225 12 6 0 -2.440615 0.771893 -0.737385 13 6 0 -1.324175 1.170487 0.111005 14 1 0 -1.338939 -2.424851 0.059951 15 1 0 -3.125805 -1.623260 -1.191695 16 1 0 -3.132800 1.457310 -1.187120 17 1 0 -1.356339 2.264224 0.074014 18 6 0 -0.897568 -1.018737 1.538569 19 1 0 0.018723 -1.568787 1.773597 20 1 0 -1.667183 -1.377867 2.223101 21 6 0 -0.898981 0.852529 1.541710 22 1 0 0.018711 1.398577 1.779832 23 1 0 -1.668833 1.209742 2.226820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365425 0.000000 3 H 3.205351 1.084026 0.000000 4 C 2.365057 1.538886 2.117441 0.000000 5 H 3.205878 2.121161 2.155007 1.084043 0.000000 6 C 1.323284 2.322398 3.187429 1.510475 2.409823 7 C 1.323261 1.510537 2.409002 2.323593 3.189708 8 O 2.123891 3.515883 4.352529 2.471281 3.192252 9 O 2.123771 2.470924 3.189597 3.517714 4.353898 10 C 3.791094 2.938465 3.599598 2.081175 2.633213 11 C 4.814475 3.255621 3.540944 2.744631 2.872168 12 C 4.757609 2.729308 2.889076 3.104925 3.379389 13 C 3.683227 2.003881 2.610252 2.723227 3.402670 14 H 4.337254 3.814324 4.408860 2.623763 2.950820 15 H 5.732996 4.200141 4.338782 3.531615 3.404741 16 H 5.645991 3.457633 3.355591 4.033310 4.159863 17 H 4.166174 2.436509 2.824430 3.564218 4.178133 18 C 3.595284 3.406329 4.338182 2.874854 3.760807 19 H 3.218269 3.733512 4.723128 2.981764 3.903493 20 H 4.655197 4.414495 5.295792 3.881129 4.673886 21 C 3.507694 2.853100 3.770580 3.249791 4.195973 22 H 3.058039 2.905204 3.873655 3.539026 4.552326 23 H 4.561744 3.833791 4.656018 4.270515 5.160501 6 7 8 9 10 6 C 0.000000 7 C 2.023991 0.000000 8 O 1.204948 3.111718 0.000000 9 O 3.113285 1.205217 4.068920 0.000000 10 C 2.708123 3.608382 3.143451 4.619841 0.000000 11 C 3.857202 4.351851 4.468238 5.306196 1.456847 12 C 4.218685 3.865623 5.134932 4.544985 2.529687 13 C 3.406564 2.675625 4.387979 3.216655 2.503039 14 H 3.083760 4.429131 3.145368 5.499321 1.093480 15 H 4.680836 5.360787 5.156835 6.351852 2.243930 16 H 5.212306 4.639597 6.175101 5.178404 3.570358 17 H 4.189905 2.946447 5.243817 3.112548 3.597109 18 C 2.748150 3.461116 2.990414 4.229522 1.525530 19 H 2.336452 3.482762 2.186210 4.269875 2.150403 20 H 3.798168 4.504933 3.869663 5.180193 2.145827 21 C 3.275712 2.753631 3.991657 3.106717 2.647853 22 H 3.237809 2.267671 3.980835 2.269747 3.471057 23 H 4.338195 3.770115 4.963963 3.929846 3.329060 11 12 13 14 15 11 C 0.000000 12 C 1.708230 0.000000 13 C 2.529763 1.457766 0.000000 14 H 2.014895 3.473990 3.595731 0.000000 15 H 1.073012 2.532319 3.570423 2.324232 0.000000 16 H 2.532701 1.072930 2.244665 4.454694 3.080581 17 H 3.474545 2.015211 1.094835 4.689129 4.454836 18 C 2.750792 3.281359 2.648138 2.087649 3.575588 19 H 3.570097 4.222813 3.474364 2.347908 4.322497 20 H 3.093143 3.739537 3.327568 2.425518 3.721374 21 C 3.281777 2.752710 1.526042 3.623589 4.308107 22 H 4.222405 3.574549 2.154148 4.406791 5.277258 23 H 3.741352 3.094167 2.144062 4.244339 4.672784 16 17 18 19 20 16 H 0.000000 17 H 2.323227 0.000000 18 C 4.307720 3.623980 0.000000 19 H 5.277803 4.412635 1.094249 0.000000 20 H 4.670747 4.240286 1.090809 1.755216 0.000000 21 C 3.578020 2.087149 1.871270 2.599755 2.455422 22 H 4.328774 2.355828 2.596379 2.967370 3.278318 23 H 3.722832 2.417470 2.456554 3.282298 2.587612 21 22 23 21 C 0.000000 22 H 1.094088 0.000000 23 H 1.090710 1.755922 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 8 0 -2.217033 0.162502 -0.192140 2 6 0 -0.300925 -0.860930 -1.128277 3 1 0 -0.071501 -1.237384 -2.118610 4 6 0 -0.136223 0.667599 -1.196433 5 1 0 0.159410 0.903161 -2.212435 6 6 0 -1.260395 1.073232 -0.272725 7 6 0 -1.480687 -0.936951 -0.188008 8 8 0 -1.568762 2.153716 0.162434 9 8 0 -2.015250 -1.887351 0.325344 10 6 0 1.422073 1.189625 0.080474 11 6 0 2.552869 0.630574 -0.648337 12 6 0 2.363534 -1.065475 -0.573355 13 6 0 1.143611 -1.295428 0.190838 14 1 0 1.569761 2.269323 -0.009743 15 1 0 3.350478 1.213833 -1.066647 16 1 0 3.007993 -1.844691 -0.932066 17 1 0 1.054556 -2.386570 0.202763 18 6 0 0.852685 0.997839 1.482707 19 1 0 -0.011492 1.656139 1.613931 20 1 0 1.599563 1.305398 2.215812 21 6 0 0.641807 -0.859708 1.564572 22 1 0 -0.348201 -1.289160 1.744803 23 1 0 1.307710 -1.263238 2.328368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576793 0.8630351 0.6934946 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 470.5488033318 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004297 0.000734 0.004738 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.216557249800 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0046 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 8 0.083390941 0.001394830 0.036317639 2 6 -0.052274251 -0.074958508 0.060897432 3 1 0.004294475 0.029761172 0.005083816 4 6 -0.039677030 0.053925131 0.053842496 5 1 0.006129226 -0.029031599 0.004691964 6 6 -0.036943222 -0.120405971 -0.084732168 7 6 -0.036202615 0.120287751 -0.082412096 8 8 0.008967323 -0.059673939 0.031374568 9 8 0.006561134 0.059240037 0.030939294 10 6 -0.002335456 -0.006321323 -0.028727610 11 6 0.038655571 0.194878388 0.049485652 12 6 0.038015209 -0.195808852 0.047000528 13 6 0.004497726 0.026591875 -0.033077188 14 1 0.016079042 -0.020738880 -0.006228288 15 1 -0.002180705 0.005456085 -0.009740536 16 1 -0.002253709 -0.005437579 -0.009254077 17 1 0.009565068 0.022650756 -0.001805893 18 6 -0.023856869 0.090804839 -0.048589634 19 1 0.013119260 0.011300340 0.006631899 20 1 -0.012077850 0.007283342 0.010236798 21 6 -0.022613662 -0.092312791 -0.048789640 22 1 0.013060041 -0.011521150 0.006648413 23 1 -0.011919648 -0.007363954 0.010206631 ------------------------------------------------------------------- Cartesian Forces: Max 0.195808852 RMS 0.053348048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174036210 RMS 0.023441402 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 --- -0.03405 0.00476 0.00648 0.00769 0.01312 Eigenvalues --- 0.01612 0.01809 0.02225 0.02303 0.02420 Eigenvalues --- 0.02757 0.02890 0.03147 0.03322 0.03384 Eigenvalues --- 0.03766 0.04112 0.04149 0.04878 0.05171 Eigenvalues --- 0.05266 0.05351 0.05648 0.05884 0.06049 Eigenvalues --- 0.06156 0.06943 0.08421 0.08768 0.09059 Eigenvalues --- 0.11255 0.11821 0.12646 0.13296 0.15914 Eigenvalues --- 0.15943 0.16041 0.17268 0.17796 0.18910 Eigenvalues --- 0.19147 0.21091 0.23385 0.25392 0.25797 Eigenvalues --- 0.26727 0.29627 0.29738 0.31759 0.32039 Eigenvalues --- 0.34145 0.35825 0.35831 0.35885 0.35893 Eigenvalues --- 0.36003 0.36021 0.37070 0.37070 0.52667 Eigenvalues --- 0.53010 1.01589 1.032711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R17 R13 1 0.45328 0.41077 -0.28255 0.23043 -0.23025 R25 D86 A26 D85 A38 1 0.17768 0.14334 0.12529 0.12499 0.12261 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13413 0.02757 -0.10454 -0.03405 2 R2 0.13378 0.02819 -0.00056 0.00476 3 R3 0.00627 -0.00968 0.01736 0.00648 4 R4 0.00438 -0.02651 -0.00538 0.00769 5 R5 -0.01097 -0.01301 0.00078 0.01312 6 R6 -0.28310 0.41077 0.00032 0.01612 7 R7 0.00629 -0.00989 -0.00197 0.01809 8 R8 -0.01078 -0.01440 0.00206 0.02225 9 R9 -0.30184 0.45328 -0.00449 0.02303 10 R10 0.02894 0.00985 0.00252 0.02420 11 R11 0.03019 0.00930 -0.05816 0.02757 12 R12 0.10889 -0.28255 -0.00216 0.02890 13 R13 0.10516 -0.23025 0.03390 0.03147 14 R14 -0.03795 -0.09844 -0.01644 0.03322 15 R15 0.02752 0.00827 -0.00865 0.03384 16 R16 -0.05502 -0.03466 -0.00135 0.03766 17 R17 -0.50062 0.23043 0.00998 0.04112 18 R18 0.00350 -0.00324 -0.00877 0.04149 19 R19 -0.03646 -0.09343 -0.01830 0.04878 20 R20 0.00334 -0.00342 0.03237 0.05171 21 R21 0.03024 0.00702 -0.01529 0.05266 22 R22 -0.05391 -0.03333 0.01054 0.05351 23 R23 0.02338 0.00039 0.01922 0.05648 24 R24 0.01888 -0.00448 -0.00708 0.05884 25 R25 -0.31254 0.17768 -0.00560 0.06049 26 R26 0.02257 0.00184 -0.00419 0.06156 27 R27 0.01868 -0.00442 -0.00051 0.06943 28 A1 0.08915 -0.02864 0.01550 0.08421 29 A2 0.03005 -0.01749 0.00689 0.08768 30 A3 -0.10817 0.09507 -0.00646 0.09059 31 A4 -0.01982 -0.00927 0.01334 0.11255 32 A5 0.06258 0.00447 0.01192 0.11821 33 A6 0.01655 -0.03677 -0.02511 0.12646 34 A7 0.05628 -0.06961 0.00796 0.13296 35 A8 0.03526 -0.01437 -0.00744 0.15914 36 A9 0.06080 0.00526 -0.02182 0.15943 37 A10 -0.02539 -0.00211 -0.05756 0.16041 38 A11 -0.10590 0.09440 -0.09025 0.17268 39 A12 -0.01263 -0.01972 0.03297 0.17796 40 A13 0.05357 -0.07663 -0.00830 0.18910 41 A14 -0.06141 -0.02749 -0.04225 0.19147 42 A15 0.06238 0.01607 -0.12410 0.21091 43 A16 0.02930 0.01439 0.00291 0.23385 44 A17 -0.06136 -0.02713 -0.00201 0.25392 45 A18 0.06289 0.01721 -0.06928 0.25797 46 A19 0.02787 0.01327 -0.00428 0.26727 47 A20 -0.07025 0.11509 -0.00046 0.29627 48 A21 -0.04589 0.07513 -0.02550 0.29738 49 A22 0.04288 -0.05106 -0.08064 0.31759 50 A23 -0.02409 -0.02169 0.00571 0.32039 51 A24 0.01773 -0.04050 0.01757 0.34145 52 A25 0.05776 -0.01886 0.00021 0.35825 53 A26 -0.13018 0.12529 0.01642 0.35831 54 A27 0.04257 -0.01800 0.00005 0.35885 55 A28 0.06725 -0.02609 0.00152 0.35893 56 A29 -0.00791 0.02308 0.03192 0.36003 57 A30 -0.05780 0.00423 0.00058 0.36021 58 A31 0.06615 -0.02829 0.00102 0.37070 59 A32 -0.05673 0.00544 0.00184 0.37070 60 A33 -0.00782 0.02433 0.15570 0.52667 61 A34 0.04293 -0.04290 0.06926 0.53010 62 A35 0.01214 -0.05771 0.05686 1.01589 63 A36 0.01457 -0.03328 0.04110 1.03271 64 A37 0.05534 -0.02043 0.000001000.00000 65 A38 -0.12897 0.12261 0.000001000.00000 66 A39 0.03994 -0.01843 0.000001000.00000 67 A40 -0.01981 -0.01650 0.000001000.00000 68 A41 0.01103 0.00161 0.000001000.00000 69 A42 0.02953 -0.02084 0.000001000.00000 70 A43 -0.00801 0.02144 0.000001000.00000 71 A44 0.03007 0.02660 0.000001000.00000 72 A45 -0.04176 -0.01585 0.000001000.00000 73 A46 -0.00601 0.06490 0.000001000.00000 74 A47 0.02990 -0.02510 0.000001000.00000 75 A48 -0.01457 -0.01422 0.000001000.00000 76 A49 0.00736 0.00416 0.000001000.00000 77 A50 0.02405 0.03397 0.000001000.00000 78 A51 -0.04002 -0.01488 0.000001000.00000 79 A52 -0.00599 0.01288 0.000001000.00000 80 A53 -0.03045 0.08860 0.000001000.00000 81 D1 -0.10816 0.08360 0.000001000.00000 82 D2 -0.00058 0.09607 0.000001000.00000 83 D3 0.11167 -0.08250 0.000001000.00000 84 D4 0.00889 -0.09592 0.000001000.00000 85 D5 -0.00090 -0.00096 0.000001000.00000 86 D6 -0.06462 0.11085 0.000001000.00000 87 D7 0.00850 0.03009 0.000001000.00000 88 D8 0.06828 -0.11034 0.000001000.00000 89 D9 0.00455 0.00147 0.000001000.00000 90 D10 0.07767 -0.07929 0.000001000.00000 91 D11 -0.00570 -0.03213 0.000001000.00000 92 D12 -0.06943 0.07968 0.000001000.00000 93 D13 0.00369 -0.00108 0.000001000.00000 94 D14 -0.12154 -0.01153 0.000001000.00000 95 D15 0.00542 0.00367 0.000001000.00000 96 D16 -0.08446 0.05275 0.000001000.00000 97 D17 0.04249 0.06796 0.000001000.00000 98 D18 -0.04526 0.00215 0.000001000.00000 99 D19 0.08170 0.01735 0.000001000.00000 100 D20 0.11686 -0.09170 0.000001000.00000 101 D21 0.04473 -0.04325 0.000001000.00000 102 D22 -0.00714 0.00779 0.000001000.00000 103 D23 0.08138 -0.05016 0.000001000.00000 104 D24 0.00924 -0.00171 0.000001000.00000 105 D25 -0.04263 0.04933 0.000001000.00000 106 D26 0.00266 -0.03421 0.000001000.00000 107 D27 -0.06948 0.01425 0.000001000.00000 108 D28 -0.12135 0.06529 0.000001000.00000 109 D29 0.07645 -0.05558 0.000001000.00000 110 D30 -0.05591 -0.06917 0.000001000.00000 111 D31 0.12161 0.01588 0.000001000.00000 112 D32 -0.01075 0.00230 0.000001000.00000 113 D33 0.08040 -0.03815 0.000001000.00000 114 D34 -0.05196 -0.05173 0.000001000.00000 115 D35 -0.08783 0.05182 0.000001000.00000 116 D36 -0.01549 0.00534 0.000001000.00000 117 D37 0.03031 -0.04096 0.000001000.00000 118 D38 -0.10958 0.07967 0.000001000.00000 119 D39 -0.03724 0.03319 0.000001000.00000 120 D40 0.00856 -0.01311 0.000001000.00000 121 D41 -0.00911 0.03036 0.000001000.00000 122 D42 0.06323 -0.01612 0.000001000.00000 123 D43 0.10902 -0.06242 0.000001000.00000 124 D44 -0.06881 0.02316 0.000001000.00000 125 D45 0.04745 0.03078 0.000001000.00000 126 D46 0.05247 0.00324 0.000001000.00000 127 D47 -0.05792 -0.00579 0.000001000.00000 128 D48 0.04316 -0.09812 0.000001000.00000 129 D49 -0.04586 0.05740 0.000001000.00000 130 D50 0.01676 -0.03064 0.000001000.00000 131 D51 -0.00349 -0.04813 0.000001000.00000 132 D52 0.01212 0.01444 0.000001000.00000 133 D53 -0.00814 -0.00305 0.000001000.00000 134 D54 -0.00899 -0.05677 0.000001000.00000 135 D55 -0.02925 -0.07426 0.000001000.00000 136 D56 -0.04157 0.01469 0.000001000.00000 137 D57 -0.02708 -0.00266 0.000001000.00000 138 D58 0.00148 0.02467 0.000001000.00000 139 D59 -0.01938 0.04021 0.000001000.00000 140 D60 -0.00489 0.02286 0.000001000.00000 141 D61 0.02367 0.05019 0.000001000.00000 142 D62 -0.04460 -0.03210 0.000001000.00000 143 D63 -0.03011 -0.04945 0.000001000.00000 144 D64 -0.00155 -0.02212 0.000001000.00000 145 D65 0.00006 0.00340 0.000001000.00000 146 D66 -0.02629 -0.02076 0.000001000.00000 147 D67 0.02490 0.02308 0.000001000.00000 148 D68 -0.00146 -0.00108 0.000001000.00000 149 D69 -0.04596 0.06253 0.000001000.00000 150 D70 -0.00407 -0.01786 0.000001000.00000 151 D71 0.01117 0.04652 0.000001000.00000 152 D72 -0.02420 0.08420 0.000001000.00000 153 D73 0.01769 0.00381 0.000001000.00000 154 D74 0.03293 0.06819 0.000001000.00000 155 D75 0.02405 -0.05788 0.000001000.00000 156 D76 0.06316 -0.04055 0.000001000.00000 157 D77 0.05198 -0.03071 0.000001000.00000 158 D78 -0.02923 -0.04065 0.000001000.00000 159 D79 0.00989 -0.02332 0.000001000.00000 160 D80 -0.00129 -0.01348 0.000001000.00000 161 D81 -0.00979 0.02435 0.000001000.00000 162 D82 0.02933 0.04168 0.000001000.00000 163 D83 0.01815 0.05152 0.000001000.00000 164 D84 -0.05812 0.11989 0.000001000.00000 165 D85 -0.05997 0.12499 0.000001000.00000 166 D86 -0.10218 0.14334 0.000001000.00000 167 D87 0.00300 -0.00365 0.000001000.00000 168 D88 -0.01624 0.01470 0.000001000.00000 169 D89 0.00990 -0.01700 0.000001000.00000 170 D90 0.01884 -0.02606 0.000001000.00000 171 D91 -0.00040 -0.00771 0.000001000.00000 172 D92 0.02574 -0.03941 0.000001000.00000 173 D93 -0.00715 0.01090 0.000001000.00000 174 D94 -0.02638 0.02926 0.000001000.00000 175 D95 -0.00024 -0.00245 0.000001000.00000 176 D96 0.04335 -0.06464 0.000001000.00000 177 D97 0.08821 -0.08665 0.000001000.00000 178 D98 0.04574 -0.06924 0.000001000.00000 RFO step: Lambda0=8.889444200D-02 Lambda=-1.90374433D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.02215076 RMS(Int)= 0.00063895 Iteration 2 RMS(Cart)= 0.00057120 RMS(Int)= 0.00026969 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50064 0.10519 0.00000 0.05960 0.05949 2.56014 R2 2.50060 0.10636 0.00000 0.05983 0.05990 2.56050 R3 2.04851 0.00288 0.00000 -0.00163 -0.00163 2.04688 R4 2.90807 0.01582 0.00000 -0.00500 -0.00480 2.90328 R5 2.85450 -0.00563 0.00000 -0.00922 -0.00922 2.84529 R6 3.78679 -0.04323 0.00000 0.11138 0.11131 3.89810 R7 2.04854 0.00286 0.00000 -0.00171 -0.00171 2.04683 R8 2.85438 -0.00574 0.00000 -0.01026 -0.01036 2.84403 R9 3.93285 -0.04447 0.00000 0.12755 0.12712 4.05997 R10 2.27702 0.04969 0.00000 0.01705 0.01734 2.29437 R11 2.27753 0.04816 0.00000 0.01678 0.01683 2.29436 R12 4.13134 0.00646 0.00000 -0.11238 -0.11224 4.01910 R13 4.28920 0.01038 0.00000 -0.08750 -0.08729 4.20191 R14 2.75304 -0.04376 0.00000 -0.06156 -0.06157 2.69147 R15 2.06638 0.02068 0.00000 0.01546 0.01546 2.08184 R16 2.88283 -0.03360 0.00000 -0.03725 -0.03723 2.84561 R17 3.22809 -0.17404 0.00000 -0.06297 -0.06290 3.16518 R18 2.02770 0.00201 0.00000 0.00016 0.00016 2.02786 R19 2.75478 -0.04207 0.00000 -0.05898 -0.05893 2.69585 R20 2.02754 0.00186 0.00000 0.00001 0.00001 2.02756 R21 2.06894 0.02241 0.00000 0.01613 0.01613 2.08507 R22 2.88380 -0.03254 0.00000 -0.03612 -0.03619 2.84761 R23 2.06783 0.01836 0.00000 0.01024 0.01019 2.07802 R24 2.06133 0.01255 0.00000 0.00617 0.00617 2.06750 R25 3.53619 -0.07139 0.00000 -0.01149 -0.01174 3.52445 R26 2.06753 0.01947 0.00000 0.01041 0.01055 2.07808 R27 2.06114 0.01241 0.00000 0.00611 0.00611 2.06725 A1 1.74136 0.00595 0.00000 0.01077 0.01038 1.75174 A2 1.85649 -0.00111 0.00000 -0.00117 -0.00181 1.85468 A3 2.36956 -0.02117 0.00000 0.01736 0.01701 2.38657 A4 1.95360 -0.00015 0.00000 -0.00998 -0.00980 1.94380 A5 1.73265 0.02754 0.00000 0.02047 0.02041 1.75306 A6 1.73896 -0.00559 0.00000 -0.01572 -0.01556 1.72340 A7 1.71362 0.00551 0.00000 -0.01806 -0.01811 1.69551 A8 1.86140 0.00032 0.00000 0.00203 0.00129 1.86269 A9 1.73149 0.02832 0.00000 0.02098 0.02108 1.75257 A10 1.87770 -0.01429 0.00000 -0.01116 -0.01108 1.86662 A11 2.37138 -0.02117 0.00000 0.01755 0.01694 2.38832 A12 1.89266 0.00244 0.00000 -0.01290 -0.01247 1.88019 A13 1.68574 0.00261 0.00000 -0.02248 -0.02273 1.66301 A14 1.97192 -0.02823 0.00000 -0.03358 -0.03368 1.93824 A15 1.99341 0.01679 0.00000 0.02354 0.02371 2.01711 A16 2.28118 0.01694 0.00000 0.01953 0.01889 2.30008 A17 1.97235 -0.02770 0.00000 -0.03308 -0.03314 1.93921 A18 1.99294 0.01606 0.00000 0.02372 0.02364 2.01658 A19 2.28001 0.01686 0.00000 0.01869 0.01829 2.29830 A20 1.42366 -0.02566 0.00000 0.03222 0.03200 1.45566 A21 1.30029 -0.02031 0.00000 0.01988 0.01961 1.31990 A22 1.74974 0.00595 0.00000 -0.01656 -0.01608 1.73366 A23 1.87358 -0.00942 0.00000 -0.01923 -0.01923 1.85435 A24 1.82654 0.00574 0.00000 -0.01282 -0.01284 1.81369 A25 1.80575 0.01265 0.00000 0.00914 0.00859 1.81433 A26 2.34801 -0.02486 0.00000 0.02504 0.02463 2.37264 A27 1.82387 0.00937 0.00000 0.00333 0.00293 1.82680 A28 1.84732 0.02263 0.00000 0.00978 0.00952 1.85684 A29 2.16930 -0.00189 0.00000 0.00804 0.00813 2.17744 A30 2.26425 -0.02066 0.00000 -0.01694 -0.01686 2.24739 A31 1.84666 0.02198 0.00000 0.00817 0.00797 1.85463 A32 2.26506 -0.02015 0.00000 -0.01589 -0.01585 2.24921 A33 2.16924 -0.00174 0.00000 0.00872 0.00877 2.17801 A34 1.79668 0.00771 0.00000 -0.01218 -0.01173 1.78495 A35 1.73618 -0.00454 0.00000 -0.02705 -0.02704 1.70914 A36 1.86882 0.00510 0.00000 -0.00999 -0.01015 1.85867 A37 1.80389 0.01183 0.00000 0.00732 0.00688 1.81077 A38 2.34905 -0.02480 0.00000 0.02425 0.02395 2.37300 A39 1.82142 0.00891 0.00000 0.00230 0.00189 1.82331 A40 1.90642 -0.01007 0.00000 -0.01426 -0.01373 1.89270 A41 1.90366 0.00744 0.00000 0.00600 0.00587 1.90953 A42 1.77937 0.00144 0.00000 -0.00278 -0.00314 1.77624 A43 1.86556 -0.00068 0.00000 0.01099 0.01121 1.87678 A44 2.09780 0.01823 0.00000 0.02089 0.02037 2.11817 A45 1.90461 -0.01636 0.00000 -0.02214 -0.02181 1.88280 A46 2.23935 0.01687 0.00000 0.03447 0.03370 2.27305 A47 1.77929 0.00063 0.00000 -0.00488 -0.00532 1.77397 A48 1.91109 -0.00920 0.00000 -0.01177 -0.01137 1.89972 A49 1.90074 0.00739 0.00000 0.00635 0.00627 1.90702 A50 2.09303 0.01857 0.00000 0.02309 0.02288 2.11592 A51 1.90614 -0.01633 0.00000 -0.02123 -0.02093 1.88520 A52 1.86697 -0.00113 0.00000 0.00721 0.00730 1.87428 A53 2.29832 0.01256 0.00000 0.03892 0.03872 2.33704 D1 0.68667 -0.01248 0.00000 0.01467 0.01499 0.70166 D2 -2.71090 0.00900 0.00000 0.05015 0.05016 -2.66074 D3 -0.68320 0.01311 0.00000 -0.01307 -0.01344 -0.69663 D4 2.71865 -0.00720 0.00000 -0.04736 -0.04747 2.67119 D5 -0.00065 -0.00046 0.00000 -0.00091 -0.00090 -0.00154 D6 2.50993 -0.00602 0.00000 0.03767 0.03781 2.54775 D7 -2.02832 0.00355 0.00000 0.01846 0.01819 -2.01013 D8 -2.50646 0.00684 0.00000 -0.03632 -0.03638 -2.54284 D9 0.00412 0.00128 0.00000 0.00225 0.00233 0.00645 D10 1.74905 0.01085 0.00000 -0.01695 -0.01729 1.73175 D11 2.03103 -0.00330 0.00000 -0.01871 -0.01845 2.01258 D12 -1.74158 -0.00886 0.00000 0.01987 0.02026 -1.72132 D13 0.00335 0.00071 0.00000 0.00066 0.00064 0.00399 D14 -1.76420 -0.02408 0.00000 -0.03788 -0.03815 -1.80236 D15 1.06291 -0.00163 0.00000 0.00225 0.00191 1.06482 D16 0.42170 -0.00776 0.00000 0.00430 0.00463 0.42633 D17 -3.03437 0.01469 0.00000 0.04443 0.04470 -2.98968 D18 2.18857 -0.00751 0.00000 -0.01172 -0.01158 2.17698 D19 -1.26751 0.01494 0.00000 0.02840 0.02849 -1.23903 D20 0.71119 0.01841 0.00000 -0.01265 -0.01265 0.69854 D21 -1.14199 0.00539 0.00000 -0.00965 -0.00976 -1.15175 D22 -3.03251 -0.00394 0.00000 0.00088 0.00076 -3.03174 D23 -1.24564 0.02253 0.00000 0.00006 0.00029 -1.24535 D24 -3.09882 0.00951 0.00000 0.00305 0.00319 -3.09563 D25 1.29385 0.00018 0.00000 0.01359 0.01371 1.30756 D26 -3.00714 -0.00593 0.00000 -0.01459 -0.01455 -3.02169 D27 1.42287 -0.01895 0.00000 -0.01160 -0.01166 1.41121 D28 -0.46765 -0.02829 0.00000 -0.00106 -0.00114 -0.46879 D29 -0.42970 0.00553 0.00000 -0.00836 -0.00869 -0.43839 D30 3.02140 -0.01847 0.00000 -0.04972 -0.05005 2.97135 D31 1.76471 0.02542 0.00000 0.04073 0.04121 1.80592 D32 -1.06737 0.00141 0.00000 -0.00064 -0.00015 -1.06752 D33 -2.33341 0.01463 0.00000 0.00413 0.00411 -2.32930 D34 1.11769 -0.00937 0.00000 -0.03723 -0.03725 1.08044 D35 1.21165 -0.02378 0.00000 -0.00126 -0.00136 1.21030 D36 3.09171 -0.01046 0.00000 -0.00329 -0.00339 3.08832 D37 -1.26011 -0.00122 0.00000 -0.01274 -0.01286 -1.27297 D38 -0.79538 -0.01802 0.00000 0.00864 0.00886 -0.78652 D39 1.08468 -0.00470 0.00000 0.00662 0.00683 1.09150 D40 3.01604 0.00454 0.00000 -0.00283 -0.00265 3.01340 D41 2.98947 0.00466 0.00000 0.01120 0.01136 3.00083 D42 -1.41366 0.01798 0.00000 0.00918 0.00933 -1.40433 D43 0.51771 0.02721 0.00000 -0.00027 -0.00015 0.51756 D44 2.00314 -0.00891 0.00000 -0.00550 -0.00625 1.99690 D45 -1.45098 0.00903 0.00000 0.02827 0.02862 -1.42237 D46 -1.92048 0.00512 0.00000 0.01374 0.01433 -1.90615 D47 1.53853 -0.01132 0.00000 -0.01868 -0.01911 1.51943 D48 0.46448 0.00401 0.00000 -0.03755 -0.03752 0.42696 D49 -0.57653 -0.00563 0.00000 0.01683 0.01660 -0.55993 D50 -1.18788 -0.00325 0.00000 -0.01299 -0.01278 -1.20066 D51 2.02057 -0.00361 0.00000 -0.02489 -0.02483 1.99574 D52 -3.12145 0.00127 0.00000 0.01030 0.01055 -3.11090 D53 0.08699 0.00091 0.00000 -0.00160 -0.00150 0.08549 D54 0.95163 -0.00719 0.00000 -0.03410 -0.03426 0.91737 D55 -2.12311 -0.00755 0.00000 -0.04600 -0.04631 -2.16942 D56 -1.05550 -0.00732 0.00000 -0.00067 -0.00025 -1.05575 D57 -3.08876 -0.00505 0.00000 -0.00922 -0.00923 -3.09799 D58 1.18187 0.00978 0.00000 0.01476 0.01461 1.19648 D59 3.11554 -0.00242 0.00000 0.02118 0.02177 3.13731 D60 1.08228 -0.00015 0.00000 0.01263 0.01279 1.09507 D61 -0.93028 0.01468 0.00000 0.03661 0.03663 -0.89365 D62 0.91155 -0.01182 0.00000 -0.02560 -0.02524 0.88631 D63 -1.12171 -0.00955 0.00000 -0.03415 -0.03421 -1.15593 D64 -3.13427 0.00528 0.00000 -0.01017 -0.01038 3.13854 D65 0.00010 0.00009 0.00000 0.00155 0.00148 0.00158 D66 -3.07105 -0.00165 0.00000 -0.01501 -0.01487 -3.08591 D67 3.06986 0.00162 0.00000 0.01574 0.01556 3.08542 D68 -0.00128 -0.00012 0.00000 -0.00082 -0.00079 -0.00207 D69 1.32818 -0.00038 0.00000 0.02112 0.02101 1.34919 D70 3.12918 0.00051 0.00000 -0.00926 -0.00936 3.11982 D71 -0.94969 0.00724 0.00000 0.02966 0.02979 -0.91990 D72 -1.87893 0.00021 0.00000 0.03527 0.03524 -1.84369 D73 -0.07793 0.00110 0.00000 0.00488 0.00487 -0.07306 D74 2.12638 0.00783 0.00000 0.04380 0.04402 2.17040 D75 -1.32939 -0.00763 0.00000 -0.02450 -0.02437 -1.35376 D76 0.90479 0.00989 0.00000 -0.00638 -0.00657 0.89822 D77 2.94071 0.00757 0.00000 -0.00071 -0.00067 2.94003 D78 0.92530 -0.01537 0.00000 -0.03311 -0.03303 0.89227 D79 -3.12370 0.00216 0.00000 -0.01499 -0.01523 -3.13893 D80 -1.08779 -0.00016 0.00000 -0.00933 -0.00933 -1.09712 D81 3.12369 -0.00782 0.00000 0.00788 0.00807 3.13176 D82 -0.92531 0.00970 0.00000 0.02600 0.02587 -0.89944 D83 1.11060 0.00738 0.00000 0.03167 0.03177 1.14237 D84 0.67776 -0.01362 0.00000 0.03893 0.03917 0.71692 D85 2.73509 -0.01051 0.00000 0.04460 0.04499 2.78008 D86 -1.36733 -0.01976 0.00000 0.04012 0.04097 -1.32637 D87 0.00247 0.00033 0.00000 -0.00103 -0.00106 0.00142 D88 -2.10978 0.00075 0.00000 0.00444 0.00447 -2.10531 D89 2.01161 0.00250 0.00000 -0.00463 -0.00461 2.00699 D90 2.11156 -0.00079 0.00000 -0.00940 -0.00942 2.10214 D91 -0.00069 -0.00037 0.00000 -0.00393 -0.00389 -0.00458 D92 -2.16249 0.00139 0.00000 -0.01300 -0.01298 -2.17547 D93 -2.00939 -0.00228 0.00000 0.00233 0.00230 -2.00709 D94 2.16154 -0.00186 0.00000 0.00780 0.00783 2.16937 D95 -0.00026 -0.00010 0.00000 -0.00127 -0.00125 -0.00151 D96 -0.49748 0.01325 0.00000 -0.01545 -0.01552 -0.51300 D97 1.54808 0.01936 0.00000 -0.01575 -0.01642 1.53166 D98 -2.55461 0.01001 0.00000 -0.02078 -0.02095 -2.57557 Item Value Threshold Converged? Maximum Force 0.174036 0.000450 NO RMS Force 0.023441 0.000300 NO Maximum Displacement 0.069714 0.001800 NO RMS Displacement 0.022270 0.001200 NO Predicted change in Energy=-3.000195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.214229 0.091372 0.062472 2 6 0 0.295719 0.851735 -1.083620 3 1 0 0.093456 1.155757 -2.103377 4 6 0 0.305567 -0.684579 -1.086527 5 1 0 0.106156 -0.995627 -2.104698 6 6 0 1.356368 -0.951885 -0.042797 7 6 0 1.350106 1.129446 -0.045278 8 8 0 1.704340 -1.974505 0.511519 9 8 0 1.697815 2.158481 0.497201 10 6 0 -1.347096 -1.323820 0.128337 11 6 0 -2.422432 -0.922217 -0.714808 12 6 0 -2.423566 0.752726 -0.713884 13 6 0 -1.344995 1.152494 0.129921 14 1 0 -1.362820 -2.423986 0.073113 15 1 0 -3.108997 -1.594332 -1.192755 16 1 0 -3.108945 1.425857 -1.191736 17 1 0 -1.369427 2.254569 0.082391 18 6 0 -0.902328 -1.018936 1.534308 19 1 0 0.012156 -1.593165 1.742144 20 1 0 -1.669226 -1.354087 2.238967 21 6 0 -0.898849 0.846119 1.536268 22 1 0 0.018076 1.414388 1.749796 23 1 0 -1.664862 1.185114 2.239843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360585 0.000000 3 H 3.212709 1.083164 0.000000 4 C 2.359086 1.536348 2.113247 0.000000 5 H 3.212813 2.119264 2.151422 1.083138 0.000000 6 C 1.354766 2.336950 3.206726 1.504994 2.411717 7 C 1.354960 1.505660 2.411563 2.337937 3.210071 8 O 2.174737 3.537840 4.385336 2.484799 3.218227 9 O 2.174537 2.484443 3.215965 3.539709 4.387671 10 C 3.832772 2.983407 3.633736 2.148446 2.684417 11 C 4.809382 3.266691 3.546236 2.763445 2.886337 12 C 4.748606 2.746091 2.903192 3.106907 3.374995 13 C 3.714647 2.062784 2.656458 2.752987 3.422540 14 H 4.372919 3.849562 4.435359 2.674663 2.990144 15 H 5.723104 4.193714 4.318324 3.535277 3.395187 16 H 5.629393 3.454423 3.340570 4.015457 4.127221 17 H 4.185977 2.469865 2.850438 3.579184 4.186224 18 C 3.621051 3.433405 4.353576 2.905096 3.776234 19 H 3.241618 3.747383 4.727707 2.985465 3.894108 20 H 4.680567 4.445924 5.316232 3.925170 4.706156 21 C 3.526042 2.879381 3.785176 3.266911 4.202225 22 H 3.069287 2.902053 3.862579 3.540204 4.546763 23 H 4.580891 3.873038 4.685734 4.294540 5.173699 6 7 8 9 10 6 C 0.000000 7 C 2.081342 0.000000 8 O 1.214127 3.173329 0.000000 9 O 3.175305 1.214124 4.133016 0.000000 10 C 2.734290 3.650144 3.143482 4.640470 0.000000 11 C 3.838204 4.346221 4.431866 5.285461 1.424264 12 C 4.200471 3.850916 5.096960 4.519807 2.485994 13 C 3.428644 2.700888 4.384311 3.225771 2.476315 14 H 3.094270 4.472233 3.130767 5.526875 1.101664 15 H 4.655601 5.349697 5.120282 6.328111 2.218728 16 H 5.187748 4.613606 6.134431 5.147250 3.522417 17 H 4.210341 2.945854 5.245689 3.096655 3.578753 18 C 2.755624 3.490572 2.958703 4.234656 1.505831 19 H 2.324685 3.521022 2.126815 4.297229 2.127083 20 H 3.810831 4.527922 3.840565 5.168060 2.135285 21 C 3.288201 2.763939 3.972735 3.089437 2.625229 22 H 3.256327 2.253394 3.982639 2.223554 3.462745 23 H 4.347992 3.783504 4.931715 3.910478 3.294568 11 12 13 14 15 11 C 0.000000 12 C 1.674943 0.000000 13 C 2.485732 1.426582 0.000000 14 H 1.999727 3.440355 3.576976 0.000000 15 H 1.073099 2.491548 3.522247 2.310818 0.000000 16 H 2.492430 1.072936 2.221041 4.412492 3.020188 17 H 3.440394 2.000198 1.103370 4.678569 4.412044 18 C 2.716356 3.241499 2.623616 2.078776 3.554903 19 H 3.523351 4.179475 3.461179 2.316568 4.284299 20 H 3.078737 3.704999 3.291831 2.435055 3.729259 21 C 3.242785 2.719681 1.506892 3.612434 4.276460 22 H 4.182113 3.531165 2.133201 4.410358 5.243050 23 H 3.707387 3.080112 2.134280 4.220373 4.646888 16 17 18 19 20 16 H 0.000000 17 H 2.309997 0.000000 18 C 4.275217 3.611381 0.000000 19 H 5.240554 4.412324 1.099643 0.000000 20 H 4.644416 4.214629 1.094076 1.769473 0.000000 21 C 3.558457 2.078204 1.865059 2.611976 2.434784 22 H 4.293134 2.326222 2.610487 3.007568 3.278830 23 H 3.730826 2.426028 2.436611 3.283127 2.539205 21 22 23 21 C 0.000000 22 H 1.099671 0.000000 23 H 1.093943 1.767764 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 8 0 -2.234842 0.189771 -0.192794 2 6 0 -0.350340 -0.860422 -1.150973 3 1 0 -0.115660 -1.242023 -2.137152 4 6 0 -0.166636 0.663146 -1.224166 5 1 0 0.142475 0.891530 -2.236825 6 6 0 -1.247263 1.113226 -0.278290 7 6 0 -1.502685 -0.950324 -0.186073 8 8 0 -1.502512 2.199371 0.200501 9 8 0 -2.014892 -1.898098 0.373806 10 6 0 1.462348 1.161217 0.085093 11 6 0 2.536043 0.585991 -0.653027 12 6 0 2.326420 -1.074007 -0.576210 13 6 0 1.148678 -1.292529 0.198585 14 1 0 1.620230 2.246578 -0.018482 15 1 0 3.334043 1.142213 -1.106187 16 1 0 2.954032 -1.850806 -0.968483 17 1 0 1.037624 -2.390287 0.203023 18 6 0 0.883557 0.990038 1.464667 19 1 0 0.036081 1.682056 1.574714 20 1 0 1.634253 1.267021 2.210815 21 6 0 0.645383 -0.857746 1.550761 22 1 0 -0.348621 -1.297363 1.717998 23 1 0 1.310485 -1.248810 2.326273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2429690 0.8643105 0.6923095 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 469.7369511998 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000914 -0.004890 0.006254 Ang= 0.92 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) = 0.187858372295 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0040 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 8 0.036119513 0.001563278 0.034785288 2 6 -0.034596204 -0.090009746 0.050417731 3 1 0.002006437 0.030759567 0.005700928 4 6 -0.024160428 0.071647616 0.045164830 5 1 0.003616310 -0.029921581 0.005575722 6 6 -0.012757001 -0.092848321 -0.070771445 7 6 -0.011327895 0.092404352 -0.068507012 8 8 0.005221540 -0.027476639 0.017184431 9 8 0.002561357 0.027280447 0.017450411 10 6 -0.008400411 -0.028061213 -0.021342640 11 6 0.029281301 0.185467385 0.040994688 12 6 0.028166450 -0.186195746 0.039603226 13 6 -0.003647961 0.046057879 -0.024471417 14 1 0.015902674 -0.016987148 -0.005646363 15 1 -0.002049847 0.004109906 -0.011141037 16 1 -0.002220746 -0.004101576 -0.010518558 17 1 0.010397108 0.018370098 -0.001910003 18 6 -0.017655918 0.091100542 -0.039114830 19 1 0.009914999 0.013084343 0.009131247 20 1 -0.009723710 0.006615154 0.009116297 21 6 -0.017055004 -0.092434987 -0.039313755 22 1 0.010189037 -0.013680399 0.008497662 23 1 -0.009781601 -0.006743212 0.009114597 ------------------------------------------------------------------- Cartesian Forces: Max 0.186195746 RMS 0.047291747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154644108 RMS 0.018136695 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07817 0.00479 0.00615 0.00749 0.01284 Eigenvalues --- 0.01607 0.01789 0.02195 0.02249 0.02361 Eigenvalues --- 0.02512 0.02867 0.03208 0.03226 0.03294 Eigenvalues --- 0.03689 0.04108 0.04168 0.04783 0.05122 Eigenvalues --- 0.05160 0.05279 0.05679 0.05984 0.06053 Eigenvalues --- 0.06270 0.07076 0.08338 0.08827 0.09112 Eigenvalues --- 0.11138 0.11726 0.13154 0.13278 0.14994 Eigenvalues --- 0.15948 0.15987 0.16785 0.17744 0.19088 Eigenvalues --- 0.19241 0.21609 0.23500 0.25429 0.26847 Eigenvalues --- 0.26934 0.29606 0.29720 0.32042 0.32178 Eigenvalues --- 0.34096 0.35819 0.35825 0.35885 0.35893 Eigenvalues --- 0.35976 0.36021 0.37070 0.37084 0.53019 Eigenvalues --- 0.58378 1.02199 1.038231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R13 D86 1 0.50159 0.45960 -0.22428 -0.18231 0.14488 D85 D84 D55 R4 D74 1 0.14273 0.12933 -0.12687 -0.12200 0.11910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.18614 -0.03455 -0.05466 -0.07817 2 R2 0.18619 -0.03518 -0.00059 0.00479 3 R3 0.00427 -0.00557 0.03021 0.00615 4 R4 -0.00225 -0.12200 -0.00573 0.00749 5 R5 -0.01968 -0.03641 -0.00096 0.01284 6 R6 -0.16195 0.45960 0.00216 0.01607 7 R7 0.00421 -0.00670 0.00697 0.01789 8 R8 -0.02034 -0.03962 -0.00061 0.02195 9 R9 -0.16465 0.50159 -0.00965 0.02249 10 R10 0.04304 -0.01759 0.01471 0.02361 11 R11 0.04419 -0.01933 0.08849 0.02512 12 R12 -0.00120 -0.22428 -0.02106 0.02867 13 R13 0.01984 -0.18231 0.00205 0.03208 14 R14 -0.09635 -0.07506 -0.01744 0.03226 15 R15 0.04132 0.01626 -0.00644 0.03294 16 R16 -0.08913 -0.02012 0.00044 0.03689 17 R17 -0.53937 0.06634 0.01028 0.04108 18 R18 0.00346 0.00716 -0.01125 0.04168 19 R19 -0.09238 -0.07201 -0.04289 0.04783 20 R20 0.00315 0.00671 0.01388 0.05122 21 R21 0.04454 0.01456 -0.01607 0.05160 22 R22 -0.08709 -0.01945 0.00309 0.05279 23 R23 0.03312 0.00498 0.01711 0.05679 24 R24 0.02392 0.00234 0.00389 0.05984 25 R25 -0.30937 0.04290 -0.00498 0.06053 26 R26 0.03260 0.00511 -0.00511 0.06270 27 R27 0.02366 0.00268 -0.00035 0.07076 28 A1 0.09705 -0.05678 0.02545 0.08338 29 A2 0.02766 0.00788 0.01582 0.08827 30 A3 -0.08998 0.07780 -0.00414 0.09112 31 A4 -0.02925 -0.02338 -0.02821 0.11138 32 A5 0.08207 -0.00306 -0.03740 0.11726 33 A6 0.00068 -0.02338 0.00955 0.13154 34 A7 0.03674 -0.06365 0.01463 0.13278 35 A8 0.03553 0.01178 -0.11839 0.14994 36 A9 0.08039 -0.00084 -0.00149 0.15948 37 A10 -0.03507 0.00175 0.00662 0.15987 38 A11 -0.08776 0.07531 -0.04828 0.16785 39 A12 -0.02563 -0.03426 0.01482 0.17744 40 A13 0.02946 -0.06877 -0.00650 0.19088 41 A14 -0.09220 -0.00047 -0.01463 0.19241 42 A15 0.08024 -0.03418 -0.07117 0.21609 43 A16 0.04570 0.04077 0.00134 0.23500 44 A17 -0.09200 0.00030 -0.04837 0.25429 45 A18 0.08126 -0.03293 -0.00191 0.26847 46 A19 0.04382 0.03858 0.00046 0.26934 47 A20 -0.03931 0.11672 -0.00077 0.29606 48 A21 -0.02641 0.08275 -0.01762 0.29720 49 A22 0.02436 -0.04924 -0.01260 0.32042 50 A23 -0.04135 -0.03381 -0.04569 0.32178 51 A24 0.00398 -0.05056 0.01242 0.34096 52 A25 0.06537 0.01823 0.01404 0.35819 53 A26 -0.10146 0.08714 0.00081 0.35825 54 A27 0.04407 -0.00311 -0.00012 0.35885 55 A28 0.07567 -0.00110 0.00213 0.35893 56 A29 -0.00067 0.02376 0.02062 0.35976 57 A30 -0.07315 -0.02082 -0.00056 0.36021 58 A31 0.07300 -0.00437 -0.00009 0.37070 59 A32 -0.07115 -0.01855 0.00267 0.37084 60 A33 0.00008 0.02499 0.00319 0.53019 61 A34 0.02965 -0.03848 0.10145 0.58378 62 A35 -0.01429 -0.06355 0.02102 1.02199 63 A36 0.00421 -0.04301 0.03089 1.03823 64 A37 0.06147 0.01670 0.000001000.00000 65 A38 -0.10114 0.08452 0.000001000.00000 66 A39 0.04083 -0.00332 0.000001000.00000 67 A40 -0.03343 -0.01772 0.000001000.00000 68 A41 0.01645 0.00467 0.000001000.00000 69 A42 0.02543 -0.00252 0.000001000.00000 70 A43 0.00339 0.03177 0.000001000.00000 71 A44 0.05020 0.00440 0.000001000.00000 72 A45 -0.06152 -0.02244 0.000001000.00000 73 A46 0.02916 0.06196 0.000001000.00000 74 A47 0.02373 -0.00609 0.000001000.00000 75 A48 -0.02648 -0.01507 0.000001000.00000 76 A49 0.01338 0.00670 0.000001000.00000 77 A50 0.04685 0.01175 0.000001000.00000 78 A51 -0.05918 -0.02013 0.000001000.00000 79 A52 0.00174 0.02141 0.000001000.00000 80 A53 0.00921 0.08277 0.000001000.00000 81 D1 -0.08983 0.06305 0.000001000.00000 82 D2 0.04751 0.09315 0.000001000.00000 83 D3 0.09467 -0.06229 0.000001000.00000 84 D4 -0.03691 -0.09102 0.000001000.00000 85 D5 -0.00205 -0.00167 0.000001000.00000 86 D6 -0.02341 0.10476 0.000001000.00000 87 D7 0.02705 0.03122 0.000001000.00000 88 D8 0.02827 -0.10517 0.000001000.00000 89 D9 0.00691 0.00125 0.000001000.00000 90 D10 0.05737 -0.07229 0.000001000.00000 91 D11 -0.02502 -0.03389 0.000001000.00000 92 D12 -0.04638 0.07253 0.000001000.00000 93 D13 0.00408 -0.00101 0.000001000.00000 94 D14 -0.15314 -0.04287 0.000001000.00000 95 D15 0.00773 -0.02184 0.000001000.00000 96 D16 -0.07629 0.04878 0.000001000.00000 97 D17 0.08459 0.06981 0.000001000.00000 98 D18 -0.05466 0.01084 0.000001000.00000 99 D19 0.10622 0.03187 0.000001000.00000 100 D20 0.10078 -0.02873 0.000001000.00000 101 D21 0.03425 -0.02127 0.000001000.00000 102 D22 -0.00538 0.01522 0.000001000.00000 103 D23 0.07878 -0.01888 0.000001000.00000 104 D24 0.01226 -0.01143 0.000001000.00000 105 D25 -0.02738 0.02507 0.000001000.00000 106 D26 -0.01213 -0.00034 0.000001000.00000 107 D27 -0.07865 0.00712 0.000001000.00000 108 D28 -0.11829 0.04361 0.000001000.00000 109 D29 0.06490 -0.05112 0.000001000.00000 110 D30 -0.10255 -0.07347 0.000001000.00000 111 D31 0.15577 0.05087 0.000001000.00000 112 D32 -0.01168 0.02852 0.000001000.00000 113 D33 0.08165 -0.03736 0.000001000.00000 114 D34 -0.08581 -0.05971 0.000001000.00000 115 D35 -0.08655 0.02120 0.000001000.00000 116 D36 -0.01852 0.01422 0.000001000.00000 117 D37 0.01648 -0.02203 0.000001000.00000 118 D38 -0.09811 0.02318 0.000001000.00000 119 D39 -0.03008 0.01621 0.000001000.00000 120 D40 0.00491 -0.02004 0.000001000.00000 121 D41 0.00260 -0.00230 0.000001000.00000 122 D42 0.07063 -0.00928 0.000001000.00000 123 D43 0.10563 -0.04553 0.000001000.00000 124 D44 -0.07782 0.01417 0.000001000.00000 125 D45 0.07483 0.04196 0.000001000.00000 126 D46 0.06891 0.01243 0.000001000.00000 127 D47 -0.07618 -0.01400 0.000001000.00000 128 D48 0.00724 -0.11818 0.000001000.00000 129 D49 -0.02972 0.07542 0.000001000.00000 130 D50 0.00242 -0.01779 0.000001000.00000 131 D51 -0.02878 -0.05024 0.000001000.00000 132 D52 0.02142 0.02921 0.000001000.00000 133 D53 -0.00978 -0.00324 0.000001000.00000 134 D54 -0.04249 -0.09443 0.000001000.00000 135 D55 -0.07369 -0.12687 0.000001000.00000 136 D56 -0.04029 0.02158 0.000001000.00000 137 D57 -0.03455 -0.00899 0.000001000.00000 138 D58 0.01634 0.01573 0.000001000.00000 139 D59 0.00230 0.09549 0.000001000.00000 140 D60 0.00804 0.06493 0.000001000.00000 141 D61 0.05893 0.08965 0.000001000.00000 142 D62 -0.06794 -0.03574 0.000001000.00000 143 D63 -0.06220 -0.06631 0.000001000.00000 144 D64 -0.01131 -0.04159 0.000001000.00000 145 D65 0.00178 0.00460 0.000001000.00000 146 D66 -0.03832 -0.03826 0.000001000.00000 147 D67 0.03803 0.04071 0.000001000.00000 148 D68 -0.00207 -0.00216 0.000001000.00000 149 D69 -0.02300 0.03924 0.000001000.00000 150 D70 -0.01282 -0.03519 0.000001000.00000 151 D71 0.04033 0.08012 0.000001000.00000 152 D72 0.01206 0.07821 0.000001000.00000 153 D73 0.02224 0.00378 0.000001000.00000 154 D74 0.07538 0.11910 0.000001000.00000 155 D75 -0.00117 -0.03874 0.000001000.00000 156 D76 0.05450 -0.03664 0.000001000.00000 157 D77 0.04910 -0.01575 0.000001000.00000 158 D78 -0.06105 -0.07614 0.000001000.00000 159 D79 -0.00537 -0.07404 0.000001000.00000 160 D80 -0.01078 -0.05315 0.000001000.00000 161 D81 -0.00176 0.04637 0.000001000.00000 162 D82 0.05391 0.04847 0.000001000.00000 163 D83 0.04851 0.06936 0.000001000.00000 164 D84 -0.01787 0.12933 0.000001000.00000 165 D85 -0.01452 0.14273 0.000001000.00000 166 D86 -0.05825 0.14488 0.000001000.00000 167 D87 0.00168 -0.00418 0.000001000.00000 168 D88 -0.01125 0.01361 0.000001000.00000 169 D89 0.00503 -0.00707 0.000001000.00000 170 D90 0.00883 -0.02694 0.000001000.00000 171 D91 -0.00411 -0.00915 0.000001000.00000 172 D92 0.01218 -0.02983 0.000001000.00000 173 D93 -0.00480 0.00029 0.000001000.00000 174 D94 -0.01774 0.01809 0.000001000.00000 175 D95 -0.00145 -0.00260 0.000001000.00000 176 D96 0.02665 -0.07712 0.000001000.00000 177 D97 0.06878 -0.09014 0.000001000.00000 178 D98 0.02407 -0.08884 0.000001000.00000 RFO step: Lambda0=2.810724646D-02 Lambda=-1.69535655D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.02526741 RMS(Int)= 0.00048081 Iteration 2 RMS(Cart)= 0.00044698 RMS(Int)= 0.00022474 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56014 0.05891 0.00000 0.01815 0.01807 2.57820 R2 2.56050 0.05908 0.00000 0.01741 0.01731 2.57781 R3 2.04688 0.00289 0.00000 0.00187 0.00187 2.04875 R4 2.90328 -0.00820 0.00000 -0.05408 -0.05403 2.84925 R5 2.84529 -0.00879 0.00000 -0.02012 -0.02021 2.82507 R6 3.89810 -0.03057 0.00000 0.07887 0.07892 3.97702 R7 2.04683 0.00269 0.00000 0.00132 0.00132 2.04815 R8 2.84403 -0.00928 0.00000 -0.02197 -0.02212 2.82190 R9 4.05997 -0.03186 0.00000 0.08963 0.08953 4.14950 R10 2.29437 0.02066 0.00000 -0.00132 -0.00132 2.29305 R11 2.29436 0.01953 0.00000 -0.00193 -0.00194 2.29243 R12 4.01910 0.00928 0.00000 -0.04762 -0.04766 3.97144 R13 4.20191 0.01101 0.00000 -0.03428 -0.03433 4.16757 R14 2.69147 -0.02804 0.00000 -0.03374 -0.03367 2.65780 R15 2.08184 0.01702 0.00000 0.01804 0.01804 2.09988 R16 2.84561 -0.02389 0.00000 -0.02422 -0.02403 2.82158 R17 3.16518 -0.15464 0.00000 -0.18354 -0.18330 2.98188 R18 2.02786 0.00370 0.00000 0.00621 0.00621 2.03407 R19 2.69585 -0.02718 0.00000 -0.03312 -0.03305 2.66280 R20 2.02756 0.00353 0.00000 0.00594 0.00594 2.03349 R21 2.08507 0.01820 0.00000 0.01860 0.01860 2.10367 R22 2.84761 -0.02319 0.00000 -0.02367 -0.02354 2.82407 R23 2.07802 0.01386 0.00000 0.01228 0.01232 2.09035 R24 2.06750 0.01066 0.00000 0.01014 0.01014 2.07765 R25 3.52445 -0.07471 0.00000 -0.11125 -0.11141 3.41304 R26 2.07808 0.01391 0.00000 0.01116 0.01120 2.08928 R27 2.06725 0.01062 0.00000 0.01023 0.01023 2.07748 A1 1.75174 0.00500 0.00000 0.00310 0.00331 1.75504 A2 1.85468 0.00163 0.00000 0.01690 0.01677 1.87145 A3 2.38657 -0.01775 0.00000 -0.00538 -0.00599 2.38057 A4 1.94380 -0.00214 0.00000 -0.01837 -0.01838 1.92542 A5 1.75306 0.01946 0.00000 0.01641 0.01658 1.76964 A6 1.72340 -0.00254 0.00000 -0.00335 -0.00334 1.72006 A7 1.69551 0.00585 0.00000 -0.00480 -0.00513 1.69038 A8 1.86269 0.00284 0.00000 0.02025 0.02005 1.88274 A9 1.75257 0.01995 0.00000 0.01721 0.01743 1.77000 A10 1.86662 -0.00990 0.00000 -0.00887 -0.00888 1.85774 A11 2.38832 -0.01771 0.00000 -0.00568 -0.00647 2.38185 A12 1.88019 -0.00044 0.00000 -0.02084 -0.02078 1.85941 A13 1.66301 0.00380 0.00000 -0.00705 -0.00741 1.65560 A14 1.93824 -0.01852 0.00000 -0.01529 -0.01568 1.92256 A15 2.01711 0.00675 0.00000 -0.00592 -0.00624 2.01087 A16 2.30008 0.01605 0.00000 0.03229 0.03181 2.33189 A17 1.93921 -0.01817 0.00000 -0.01479 -0.01518 1.92403 A18 2.01658 0.00650 0.00000 -0.00545 -0.00583 2.01075 A19 2.29830 0.01575 0.00000 0.03087 0.03060 2.32890 A20 1.45566 -0.01681 0.00000 0.01877 0.01829 1.47395 A21 1.31990 -0.01221 0.00000 0.01520 0.01488 1.33478 A22 1.73366 0.00528 0.00000 -0.01011 -0.01043 1.72322 A23 1.85435 -0.00819 0.00000 -0.02363 -0.02358 1.83077 A24 1.81369 0.00360 0.00000 -0.01323 -0.01340 1.80029 A25 1.81433 0.01385 0.00000 0.03379 0.03375 1.84809 A26 2.37264 -0.02336 0.00000 -0.01244 -0.01300 2.35964 A27 1.82680 0.00844 0.00000 0.01485 0.01460 1.84139 A28 1.85684 0.01966 0.00000 0.02796 0.02817 1.88500 A29 2.17744 -0.00098 0.00000 0.00493 0.00473 2.18217 A30 2.24739 -0.01855 0.00000 -0.03178 -0.03200 2.21539 A31 1.85463 0.01896 0.00000 0.02587 0.02605 1.88069 A32 2.24921 -0.01800 0.00000 -0.03022 -0.03046 2.21875 A33 2.17801 -0.00083 0.00000 0.00555 0.00533 2.18334 A34 1.78495 0.00713 0.00000 -0.00505 -0.00537 1.77958 A35 1.70914 -0.00364 0.00000 -0.02274 -0.02272 1.68642 A36 1.85867 0.00321 0.00000 -0.01073 -0.01087 1.84780 A37 1.81077 0.01314 0.00000 0.03200 0.03200 1.84277 A38 2.37300 -0.02328 0.00000 -0.01293 -0.01337 2.35964 A39 1.82331 0.00803 0.00000 0.01395 0.01376 1.83707 A40 1.89270 -0.00674 0.00000 -0.01311 -0.01291 1.87979 A41 1.90953 0.00549 0.00000 0.00740 0.00740 1.91694 A42 1.77624 0.00270 0.00000 0.01081 0.01075 1.78699 A43 1.87678 0.00151 0.00000 0.01375 0.01381 1.89059 A44 2.11817 0.00978 0.00000 0.00649 0.00637 2.12454 A45 1.88280 -0.01242 0.00000 -0.02504 -0.02498 1.85781 A46 2.27305 0.00994 0.00000 0.02518 0.02487 2.29792 A47 1.77397 0.00230 0.00000 0.00993 0.00984 1.78382 A48 1.89972 -0.00607 0.00000 -0.01056 -0.01046 1.88926 A49 1.90702 0.00527 0.00000 0.00686 0.00692 1.91393 A50 2.11592 0.00972 0.00000 0.00698 0.00696 2.12288 A51 1.88520 -0.01221 0.00000 -0.02349 -0.02345 1.86176 A52 1.87428 0.00122 0.00000 0.01055 0.01057 1.88485 A53 2.33704 0.00604 0.00000 0.02361 0.02346 2.36050 D1 0.70166 -0.01258 0.00000 -0.01048 -0.01026 0.69140 D2 -2.66074 0.00637 0.00000 0.03744 0.03654 -2.62419 D3 -0.69663 0.01318 0.00000 0.01200 0.01178 -0.68485 D4 2.67119 -0.00462 0.00000 -0.03310 -0.03236 2.63883 D5 -0.00154 -0.00049 0.00000 -0.00133 -0.00142 -0.00296 D6 2.54775 -0.00512 0.00000 0.02095 0.02152 2.56927 D7 -2.01013 0.00336 0.00000 0.01714 0.01724 -1.99289 D8 -2.54284 0.00579 0.00000 -0.02002 -0.02061 -2.56345 D9 0.00645 0.00116 0.00000 0.00226 0.00233 0.00878 D10 1.73175 0.00965 0.00000 -0.00156 -0.00195 1.72981 D11 2.01258 -0.00331 0.00000 -0.01739 -0.01762 1.99496 D12 -1.72132 -0.00795 0.00000 0.00489 0.00532 -1.71600 D13 0.00399 0.00054 0.00000 0.00108 0.00104 0.00503 D14 -1.80236 -0.02082 0.00000 -0.05662 -0.05660 -1.85896 D15 1.06482 -0.00213 0.00000 -0.00993 -0.00978 1.05504 D16 0.42633 -0.00768 0.00000 -0.00750 -0.00741 0.41892 D17 -2.98968 0.01102 0.00000 0.03919 0.03942 -2.95026 D18 2.17698 -0.00593 0.00000 -0.00931 -0.00933 2.16765 D19 -1.23903 0.01276 0.00000 0.03738 0.03750 -1.20153 D20 0.69854 0.01997 0.00000 0.03502 0.03501 0.73355 D21 -1.15175 0.00574 0.00000 0.00870 0.00871 -1.14303 D22 -3.03174 -0.00233 0.00000 0.00444 0.00438 -3.02736 D23 -1.24535 0.02004 0.00000 0.02354 0.02367 -1.22167 D24 -3.09563 0.00581 0.00000 -0.00277 -0.00263 -3.09826 D25 1.30756 -0.00226 0.00000 -0.00703 -0.00696 1.30060 D26 -3.02169 -0.00056 0.00000 0.00815 0.00816 -3.01353 D27 1.41121 -0.01479 0.00000 -0.01817 -0.01814 1.39307 D28 -0.46879 -0.02286 0.00000 -0.02243 -0.02247 -0.49126 D29 -0.43839 0.00588 0.00000 0.00370 0.00355 -0.43485 D30 2.97135 -0.01427 0.00000 -0.04625 -0.04657 2.92478 D31 1.80592 0.02198 0.00000 0.06041 0.06035 1.86627 D32 -1.06752 0.00183 0.00000 0.01046 0.01023 -1.05728 D33 -2.32930 0.01206 0.00000 0.01167 0.01169 -2.31762 D34 1.08044 -0.00809 0.00000 -0.03828 -0.03843 1.04201 D35 1.21030 -0.02136 0.00000 -0.02537 -0.02542 1.18487 D36 3.08832 -0.00675 0.00000 0.00107 0.00096 3.08928 D37 -1.27297 0.00099 0.00000 0.00342 0.00337 -1.26961 D38 -0.78652 -0.01958 0.00000 -0.03441 -0.03441 -0.82093 D39 1.09150 -0.00497 0.00000 -0.00797 -0.00803 1.08348 D40 3.01340 0.00277 0.00000 -0.00562 -0.00562 3.00778 D41 3.00083 -0.00059 0.00000 -0.01095 -0.01087 2.98996 D42 -1.40433 0.01402 0.00000 0.01549 0.01551 -1.38883 D43 0.51756 0.02176 0.00000 0.01784 0.01792 0.53548 D44 1.99690 -0.00947 0.00000 -0.01766 -0.01755 1.97935 D45 -1.42237 0.00848 0.00000 0.03328 0.03374 -1.38862 D46 -1.90615 0.00653 0.00000 0.02265 0.02250 -1.88365 D47 1.51943 -0.00990 0.00000 -0.02485 -0.02531 1.49412 D48 0.42696 0.00168 0.00000 -0.03503 -0.03489 0.39207 D49 -0.55993 -0.00292 0.00000 0.01767 0.01751 -0.54242 D50 -1.20066 -0.00081 0.00000 -0.00271 -0.00294 -1.20360 D51 1.99574 -0.00254 0.00000 -0.02165 -0.02202 1.97372 D52 -3.11090 0.00256 0.00000 0.01681 0.01698 -3.09392 D53 0.08549 0.00084 0.00000 -0.00212 -0.00210 0.08339 D54 0.91737 -0.00713 0.00000 -0.04809 -0.04803 0.86934 D55 -2.16942 -0.00886 0.00000 -0.06703 -0.06711 -2.23653 D56 -1.05575 -0.00345 0.00000 -0.00037 -0.00005 -1.05580 D57 -3.09799 -0.00449 0.00000 -0.01351 -0.01331 -3.11129 D58 1.19648 0.00611 0.00000 0.00672 0.00689 1.20337 D59 3.13731 0.00333 0.00000 0.04517 0.04521 -3.10067 D60 1.09507 0.00229 0.00000 0.03203 0.03196 1.12703 D61 -0.89365 0.01289 0.00000 0.05226 0.05215 -0.84150 D62 0.88631 -0.00797 0.00000 -0.02583 -0.02573 0.86058 D63 -1.15593 -0.00901 0.00000 -0.03897 -0.03898 -1.19491 D64 3.13854 0.00159 0.00000 -0.01874 -0.01879 3.11975 D65 0.00158 0.00020 0.00000 0.00196 0.00197 0.00355 D66 -3.08591 -0.00282 0.00000 -0.02297 -0.02245 -3.10837 D67 3.08542 0.00284 0.00000 0.02359 0.02313 3.10855 D68 -0.00207 -0.00017 0.00000 -0.00134 -0.00130 -0.00337 D69 1.34919 -0.00302 0.00000 0.00049 0.00067 1.34987 D70 3.11982 -0.00123 0.00000 -0.01652 -0.01663 3.10319 D71 -0.91990 0.00697 0.00000 0.04291 0.04285 -0.87705 D72 -1.84369 -0.00088 0.00000 0.02268 0.02304 -1.82065 D73 -0.07306 0.00091 0.00000 0.00566 0.00573 -0.06732 D74 2.17040 0.00911 0.00000 0.06509 0.06522 2.23562 D75 -1.35376 -0.00353 0.00000 -0.00644 -0.00659 -1.36036 D76 0.89822 0.00613 0.00000 0.00216 0.00192 0.90015 D77 2.94003 0.00711 0.00000 0.01268 0.01250 2.95254 D78 0.89227 -0.01325 0.00000 -0.04830 -0.04819 0.84408 D79 -3.13893 -0.00359 0.00000 -0.03970 -0.03967 3.10458 D80 -1.09712 -0.00261 0.00000 -0.02918 -0.02909 -1.12622 D81 3.13176 -0.00353 0.00000 0.01697 0.01701 -3.13441 D82 -0.89944 0.00612 0.00000 0.02556 0.02553 -0.87391 D83 1.14237 0.00711 0.00000 0.03609 0.03611 1.17848 D84 0.71692 -0.01020 0.00000 0.02815 0.02827 0.74520 D85 2.78008 -0.00650 0.00000 0.03739 0.03756 2.81764 D86 -1.32637 -0.01481 0.00000 0.02023 0.02040 -1.30596 D87 0.00142 0.00024 0.00000 -0.00074 -0.00079 0.00063 D88 -2.10531 0.00048 0.00000 0.00073 0.00056 -2.10475 D89 2.00699 0.00256 0.00000 0.00256 0.00240 2.00939 D90 2.10214 -0.00054 0.00000 -0.00514 -0.00500 2.09714 D91 -0.00458 -0.00030 0.00000 -0.00367 -0.00365 -0.00824 D92 -2.17547 0.00179 0.00000 -0.00184 -0.00181 -2.17728 D93 -2.00709 -0.00239 0.00000 -0.00437 -0.00425 -2.01134 D94 2.16937 -0.00215 0.00000 -0.00290 -0.00291 2.16647 D95 -0.00151 -0.00007 0.00000 -0.00107 -0.00107 -0.00258 D96 -0.51300 0.00955 0.00000 -0.01262 -0.01265 -0.52565 D97 1.53166 0.01424 0.00000 -0.00330 -0.00342 1.52825 D98 -2.57557 0.00589 0.00000 -0.02093 -0.02102 -2.59659 Item Value Threshold Converged? Maximum Force 0.154644 0.000450 NO RMS Force 0.018137 0.000300 NO Maximum Displacement 0.139509 0.001800 NO RMS Displacement 0.025349 0.001200 NO Predicted change in Energy=-5.489135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.222672 0.093810 0.052011 2 6 0 0.315949 0.838422 -1.095425 3 1 0 0.098294 1.160426 -2.107514 4 6 0 0.328777 -0.669273 -1.099558 5 1 0 0.114526 -1.000981 -2.108896 6 6 0 1.362146 -0.958837 -0.061189 7 6 0 1.354612 1.139751 -0.063292 8 8 0 1.694702 -1.964369 0.531029 9 8 0 1.687641 2.153566 0.513670 10 6 0 -1.366158 -1.308598 0.141449 11 6 0 -2.414778 -0.873793 -0.688874 12 6 0 -2.415340 0.704150 -0.687930 13 6 0 -1.360641 1.133738 0.141895 14 1 0 -1.365993 -2.417856 0.075630 15 1 0 -3.108063 -1.520507 -1.198501 16 1 0 -3.105421 1.353682 -1.197672 17 1 0 -1.368570 2.245428 0.084259 18 6 0 -0.911098 -0.990955 1.527600 19 1 0 0.007583 -1.575519 1.722299 20 1 0 -1.677887 -1.300666 2.252093 21 6 0 -0.905843 0.815138 1.529335 22 1 0 0.015048 1.392110 1.732827 23 1 0 -1.671713 1.132050 2.251549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.346625 0.000000 3 H 3.211573 1.084151 0.000000 4 C 2.344194 1.507756 2.101642 0.000000 5 H 3.211287 2.109763 2.161469 1.083834 0.000000 6 C 1.364326 2.322566 3.205627 1.493288 2.398215 7 C 1.364117 1.494965 2.399501 2.323522 3.210147 8 O 2.178144 3.521641 4.390305 2.490349 3.224016 9 O 2.177609 2.490045 3.222258 3.523838 4.393598 10 C 3.854146 2.994834 3.646715 2.195823 2.711292 11 C 4.794904 3.248666 3.530739 2.781651 2.903449 12 C 4.736157 2.764782 2.922630 3.096112 3.365537 13 C 3.732246 2.104548 2.681239 2.765174 3.434996 14 H 4.380358 3.847551 4.440086 2.703859 2.995267 15 H 5.708461 4.159209 4.277199 3.542069 3.388776 16 H 5.615832 3.461462 3.336009 3.986941 4.091800 17 H 4.186588 2.491771 2.851804 3.574618 4.189113 18 C 3.629682 3.425277 4.342967 2.922795 3.778373 19 H 3.237767 3.723140 4.707557 2.981161 3.875511 20 H 4.690339 4.444879 5.312059 3.957135 4.724487 21 C 3.534176 2.895286 3.788691 3.261723 4.192393 22 H 3.063385 2.897606 3.848223 3.517120 4.527208 23 H 4.591529 3.903748 4.704801 4.298446 5.172421 6 7 8 9 10 6 C 0.000000 7 C 2.098603 0.000000 8 O 1.213429 3.178749 0.000000 9 O 3.181739 1.213100 4.117978 0.000000 10 C 2.758085 3.665913 3.154469 4.631502 0.000000 11 C 3.829670 4.319029 4.423273 5.238401 1.406448 12 C 4.174653 3.846097 5.049684 4.514322 2.416569 13 C 3.440012 2.723001 4.368617 3.235782 2.442342 14 H 3.096804 4.480799 3.127442 5.514930 1.111209 15 H 4.646688 5.318001 5.123948 6.279260 2.207851 16 H 5.157373 4.607004 6.085973 5.151888 3.450510 17 H 4.212515 2.942790 5.225479 3.087597 3.554487 18 C 2.773611 3.493463 2.954807 4.203511 1.493115 19 H 2.322922 3.517885 2.101595 4.264909 2.111278 20 H 3.835351 4.529094 3.844076 5.126461 2.133555 21 C 3.289457 2.784149 3.935113 3.090165 2.578444 22 H 3.249634 2.254808 3.941004 2.205386 3.425498 23 H 4.350271 3.810142 4.886794 3.917777 3.240779 11 12 13 14 15 11 C 0.000000 12 C 1.577943 0.000000 13 C 2.414863 1.409094 0.000000 14 H 2.017064 3.380987 3.552216 0.000000 15 H 1.076384 2.385297 3.448936 2.337403 0.000000 16 H 2.386946 1.076077 2.210673 4.344124 2.874190 17 H 3.379619 2.016815 1.113212 4.663293 4.342070 18 C 2.680959 3.169337 2.576157 2.085951 3.541004 19 H 3.489127 4.108120 3.421956 2.303857 4.270989 20 H 3.061784 3.634124 3.237268 2.466248 3.741702 21 C 3.170146 2.684616 1.494435 3.574527 4.212612 22 H 4.111327 3.498591 2.119042 4.378289 5.179753 23 H 3.636157 3.062126 2.132465 4.174915 4.582794 16 17 18 19 20 16 H 0.000000 17 H 2.335639 0.000000 18 C 4.211827 3.573050 0.000000 19 H 5.176606 4.379110 1.106163 0.000000 20 H 4.580863 4.167729 1.099443 1.788025 0.000000 21 C 3.544678 2.085207 1.806102 2.566480 2.365388 22 H 4.280961 2.315238 2.564930 2.967657 3.222842 23 H 3.741893 2.455331 2.368499 3.229716 2.432724 21 22 23 21 C 0.000000 22 H 1.105597 0.000000 23 H 1.099356 1.783778 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 8 0 -2.244631 0.184455 -0.183382 2 6 0 -0.377964 -0.847556 -1.161725 3 1 0 -0.140145 -1.249708 -2.140040 4 6 0 -0.203749 0.648087 -1.239360 5 1 0 0.111466 0.894417 -2.246662 6 6 0 -1.255086 1.117792 -0.288583 7 6 0 -1.507320 -0.963219 -0.189050 8 8 0 -1.496307 2.187690 0.230592 9 8 0 -1.998086 -1.895567 0.412189 10 6 0 1.477908 1.147273 0.081428 11 6 0 2.513598 0.543453 -0.653992 12 6 0 2.318734 -1.020517 -0.576981 13 6 0 1.170034 -1.272723 0.199180 14 1 0 1.619121 2.243025 -0.037622 15 1 0 3.311581 1.072349 -1.146023 16 1 0 2.953064 -1.775997 -1.006886 17 1 0 1.043787 -2.378748 0.195846 18 6 0 0.902808 0.965027 1.447238 19 1 0 0.053365 1.665965 1.550827 20 1 0 1.656117 1.220308 2.206272 21 6 0 0.673886 -0.824325 1.535635 22 1 0 -0.322094 -1.273868 1.703804 23 1 0 1.348844 -1.190130 2.322529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607633 0.8632231 0.6978144 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 470.8417357596 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000787 -0.004686 -0.000944 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133482971360 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0028 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 8 0.028788621 0.001365175 0.032835944 2 6 -0.030077896 -0.081865085 0.036463106 3 1 0.000194850 0.030573008 0.006415191 4 6 -0.021968425 0.065202741 0.032733304 5 1 0.001668671 -0.029587889 0.006281045 6 6 -0.004952230 -0.080379949 -0.060314323 7 6 -0.004105343 0.079733998 -0.058592269 8 8 0.005364044 -0.027858930 0.015012061 9 8 0.002471964 0.028172287 0.015844454 10 6 -0.006518923 -0.049538783 -0.015233720 11 6 0.017913329 0.160812606 0.029719115 12 6 0.017400523 -0.161658323 0.028992712 13 6 -0.003846793 0.066083146 -0.017126290 14 1 0.014028570 -0.009734103 -0.005348327 15 1 -0.000605687 0.001396468 -0.010180777 16 1 -0.000870561 -0.001393647 -0.009569835 17 1 0.009437271 0.010844330 -0.002132185 18 6 -0.011771983 0.090641162 -0.029729559 19 1 0.005951115 0.014127969 0.010677353 20 1 -0.006701692 0.003886944 0.006839337 21 6 -0.011737325 -0.091957675 -0.030016414 22 1 0.006844219 -0.014657188 0.009568614 23 1 -0.006906321 -0.004208261 0.006861463 ------------------------------------------------------------------- Cartesian Forces: Max 0.161658323 RMS 0.042167284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123688169 RMS 0.015134927 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 --- -0.05709 0.00484 0.00683 0.00723 0.01239 Eigenvalues --- 0.01515 0.01616 0.01816 0.02169 0.02253 Eigenvalues --- 0.02337 0.02818 0.03158 0.03229 0.03571 Eigenvalues --- 0.03655 0.04097 0.04199 0.04505 0.05141 Eigenvalues --- 0.05238 0.05330 0.05651 0.06015 0.06122 Eigenvalues --- 0.06382 0.07158 0.08400 0.08810 0.09102 Eigenvalues --- 0.10738 0.11434 0.12973 0.13411 0.14618 Eigenvalues --- 0.15982 0.16099 0.17313 0.17874 0.19271 Eigenvalues --- 0.19483 0.21462 0.23543 0.25767 0.26949 Eigenvalues --- 0.26995 0.29497 0.29987 0.32059 0.33096 Eigenvalues --- 0.34052 0.35818 0.35825 0.35885 0.35895 Eigenvalues --- 0.36021 0.36099 0.37070 0.37117 0.53040 Eigenvalues --- 0.57799 1.02288 1.039211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R13 D86 1 0.53385 0.49467 -0.20193 -0.16283 0.13977 D84 D85 R17 D8 D6 1 0.12451 0.12213 0.11905 -0.11169 0.10956 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15224 -0.00894 -0.06137 -0.05709 2 R2 0.15141 -0.00895 -0.00055 0.00484 3 R3 0.00435 -0.00390 -0.03057 0.00683 4 R4 -0.04238 -0.09876 -0.01331 0.00723 5 R5 -0.02870 -0.01681 0.00667 0.01239 6 R6 -0.09668 0.49467 -0.06369 0.01515 7 R7 0.00392 -0.00501 0.06071 0.01616 8 R8 -0.03003 -0.01936 0.03472 0.01816 9 R9 -0.09571 0.53385 -0.00233 0.02169 10 R10 0.02713 -0.00662 0.01309 0.02253 11 R11 0.02840 -0.00833 -0.01167 0.02337 12 R12 0.01211 -0.20193 -0.00616 0.02818 13 R13 0.03191 -0.16283 -0.00026 0.03158 14 R14 -0.08907 -0.05541 -0.00430 0.03229 15 R15 0.04213 0.00822 -0.02346 0.03571 16 R16 -0.08046 -0.00534 0.01459 0.03655 17 R17 -0.55168 0.11905 0.00983 0.04097 18 R18 0.00686 0.01047 -0.01224 0.04199 19 R19 -0.08607 -0.05294 0.03621 0.04505 20 R20 0.00645 0.01004 -0.00296 0.05141 21 R21 0.04482 0.00632 0.00585 0.05238 22 R22 -0.07866 -0.00543 -0.00569 0.05330 23 R23 0.03353 0.00503 0.01364 0.05651 24 R24 0.02418 0.00172 -0.00311 0.06015 25 R25 -0.32625 0.05416 0.00331 0.06122 26 R26 0.03211 0.00681 -0.00510 0.06382 27 R27 0.02406 0.00219 -0.00013 0.07158 28 A1 0.08490 -0.06190 0.02346 0.08400 29 A2 0.03766 -0.00173 0.01240 0.08810 30 A3 -0.09011 0.08546 -0.00535 0.09102 31 A4 -0.03693 -0.01300 -0.05006 0.10738 32 A5 0.07798 -0.00326 0.02507 0.11434 33 A6 0.00387 -0.02572 0.02500 0.12973 34 A7 0.03214 -0.07594 0.00791 0.13411 35 A8 0.04548 0.00140 -0.06883 0.14618 36 A9 0.07641 -0.00028 0.00032 0.15982 37 A10 -0.03101 0.00454 0.00497 0.16099 38 A11 -0.08857 0.08026 0.03432 0.17313 39 A12 -0.03491 -0.02307 0.02163 0.17874 40 A13 0.02618 -0.08232 -0.00548 0.19271 41 A14 -0.08046 -0.01096 -0.01622 0.19483 42 A15 0.05367 -0.02006 -0.04872 0.21462 43 A16 0.05454 0.02949 0.00038 0.23543 44 A17 -0.08054 -0.01003 -0.03658 0.25767 45 A18 0.05589 -0.01963 0.00108 0.26949 46 A19 0.05237 0.02801 -0.00254 0.26995 47 A20 -0.03173 0.10503 -0.00011 0.29497 48 A21 -0.01843 0.07343 -0.01114 0.29987 49 A22 0.01223 -0.04082 0.00026 0.32059 50 A23 -0.04461 -0.02052 -0.04180 0.33096 51 A24 -0.00456 -0.05044 0.00980 0.34052 52 A25 0.07998 0.00580 0.00956 0.35818 53 A26 -0.10116 0.07863 0.00085 0.35825 54 A27 0.04726 -0.00277 -0.00009 0.35885 55 A28 0.08358 -0.00737 0.00259 0.35895 56 A29 -0.00088 0.01321 -0.00005 0.36021 57 A30 -0.08133 -0.00553 0.02130 0.36099 58 A31 0.07990 -0.00961 0.00006 0.37070 59 A32 -0.07876 -0.00412 -0.00235 0.37117 60 A33 0.00012 0.01408 0.00266 0.53040 61 A34 0.01908 -0.02985 0.07349 0.57799 62 A35 -0.01953 -0.05527 0.01734 1.02288 63 A36 -0.00299 -0.04258 0.02638 1.03921 64 A37 0.07582 0.00549 0.000001000.00000 65 A38 -0.10115 0.07835 0.000001000.00000 66 A39 0.04485 -0.00293 0.000001000.00000 67 A40 -0.03524 -0.02261 0.000001000.00000 68 A41 0.01785 -0.00307 0.000001000.00000 69 A42 0.03135 0.00079 0.000001000.00000 70 A43 0.01136 0.02521 0.000001000.00000 71 A44 0.03946 0.00468 0.000001000.00000 72 A45 -0.06299 -0.00733 0.000001000.00000 73 A46 0.03476 0.06406 0.000001000.00000 74 A47 0.02978 -0.00408 0.000001000.00000 75 A48 -0.02867 -0.02139 0.000001000.00000 76 A49 0.01513 0.00030 0.000001000.00000 77 A50 0.03683 0.01514 0.000001000.00000 78 A51 -0.06037 -0.00593 0.000001000.00000 79 A52 0.00845 0.01414 0.000001000.00000 80 A53 0.01404 0.08838 0.000001000.00000 81 D1 -0.09469 0.09185 0.000001000.00000 82 D2 0.04457 0.08815 0.000001000.00000 83 D3 0.09913 -0.09293 0.000001000.00000 84 D4 -0.03428 -0.08894 0.000001000.00000 85 D5 -0.00305 -0.00132 0.000001000.00000 86 D6 -0.01459 0.10956 0.000001000.00000 87 D7 0.03089 0.02235 0.000001000.00000 88 D8 0.01829 -0.11169 0.000001000.00000 89 D9 0.00674 -0.00081 0.000001000.00000 90 D10 0.05223 -0.08802 0.000001000.00000 91 D11 -0.03021 -0.02654 0.000001000.00000 92 D12 -0.04176 0.08434 0.000001000.00000 93 D13 0.00373 -0.00287 0.000001000.00000 94 D14 -0.16140 -0.02242 0.000001000.00000 95 D15 0.00103 -0.03572 0.000001000.00000 96 D16 -0.07502 0.06863 0.000001000.00000 97 D17 0.08741 0.05532 0.000001000.00000 98 D18 -0.05140 0.02438 0.000001000.00000 99 D19 0.11102 0.01107 0.000001000.00000 100 D20 0.11671 -0.03902 0.000001000.00000 101 D21 0.03935 -0.02479 0.000001000.00000 102 D22 -0.00105 0.00605 0.000001000.00000 103 D23 0.08461 -0.02121 0.000001000.00000 104 D24 0.00725 -0.00697 0.000001000.00000 105 D25 -0.03315 0.02386 0.000001000.00000 106 D26 -0.00162 -0.00008 0.000001000.00000 107 D27 -0.07898 0.01416 0.000001000.00000 108 D28 -0.11938 0.04499 0.000001000.00000 109 D29 0.06452 -0.06717 0.000001000.00000 110 D30 -0.10510 -0.05419 0.000001000.00000 111 D31 0.16487 0.03243 0.000001000.00000 112 D32 -0.00475 0.04542 0.000001000.00000 113 D33 0.07845 -0.05209 0.000001000.00000 114 D34 -0.09117 -0.03910 0.000001000.00000 115 D35 -0.09107 0.02550 0.000001000.00000 116 D36 -0.01311 0.01279 0.000001000.00000 117 D37 0.02130 -0.01601 0.000001000.00000 118 D38 -0.11239 0.03249 0.000001000.00000 119 D39 -0.03443 0.01977 0.000001000.00000 120 D40 -0.00003 -0.00902 0.000001000.00000 121 D41 -0.00691 -0.00073 0.000001000.00000 122 D42 0.07105 -0.01344 0.000001000.00000 123 D43 0.10545 -0.04224 0.000001000.00000 124 D44 -0.08350 0.02998 0.000001000.00000 125 D45 0.08021 0.01773 0.000001000.00000 126 D46 0.07616 -0.00781 0.000001000.00000 127 D47 -0.07914 0.00468 0.000001000.00000 128 D48 -0.00297 -0.10081 0.000001000.00000 129 D49 -0.02124 0.06745 0.000001000.00000 130 D50 0.00373 -0.01474 0.000001000.00000 131 D51 -0.03420 -0.02346 0.000001000.00000 132 D52 0.02674 0.02006 0.000001000.00000 133 D53 -0.01119 0.01133 0.000001000.00000 134 D54 -0.06212 -0.08827 0.000001000.00000 135 D55 -0.10004 -0.09700 0.000001000.00000 136 D56 -0.03225 0.01985 0.000001000.00000 137 D57 -0.03539 0.00437 0.000001000.00000 138 D58 0.01381 0.01348 0.000001000.00000 139 D59 0.03248 0.08779 0.000001000.00000 140 D60 0.02933 0.07232 0.000001000.00000 141 D61 0.07853 0.08143 0.000001000.00000 142 D62 -0.06635 -0.02269 0.000001000.00000 143 D63 -0.06950 -0.03816 0.000001000.00000 144 D64 -0.02030 -0.02905 0.000001000.00000 145 D65 0.00297 0.00213 0.000001000.00000 146 D66 -0.04335 -0.01058 0.000001000.00000 147 D67 0.04404 0.01156 0.000001000.00000 148 D68 -0.00228 -0.00115 0.000001000.00000 149 D69 -0.02615 0.04110 0.000001000.00000 150 D70 -0.02069 -0.02631 0.000001000.00000 151 D71 0.05722 0.07718 0.000001000.00000 152 D72 0.01726 0.05311 0.000001000.00000 153 D73 0.02273 -0.01431 0.000001000.00000 154 D74 0.10063 0.08919 0.000001000.00000 155 D75 0.00281 -0.03887 0.000001000.00000 156 D76 0.04881 -0.03516 0.000001000.00000 157 D77 0.05091 -0.03033 0.000001000.00000 158 D78 -0.07790 -0.06881 0.000001000.00000 159 D79 -0.03190 -0.06510 0.000001000.00000 160 D80 -0.02980 -0.06027 0.000001000.00000 161 D81 0.00962 0.03690 0.000001000.00000 162 D82 0.05562 0.04061 0.000001000.00000 163 D83 0.05772 0.04544 0.000001000.00000 164 D84 -0.00761 0.12451 0.000001000.00000 165 D85 0.00029 0.12213 0.000001000.00000 166 D86 -0.04671 0.13977 0.000001000.00000 167 D87 0.00066 -0.00410 0.000001000.00000 168 D88 -0.00914 0.01839 0.000001000.00000 169 D89 0.00745 -0.00777 0.000001000.00000 170 D90 0.00453 -0.03054 0.000001000.00000 171 D91 -0.00527 -0.00806 0.000001000.00000 172 D92 0.01131 -0.03422 0.000001000.00000 173 D93 -0.00856 0.00177 0.000001000.00000 174 D94 -0.01836 0.02425 0.000001000.00000 175 D95 -0.00178 -0.00190 0.000001000.00000 176 D96 0.01851 -0.07975 0.000001000.00000 177 D97 0.05987 -0.09336 0.000001000.00000 178 D98 0.01164 -0.07616 0.000001000.00000 RFO step: Lambda0=3.913575586D-02 Lambda=-1.43966530D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02336566 RMS(Int)= 0.00045381 Iteration 2 RMS(Cart)= 0.00046296 RMS(Int)= 0.00022316 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57820 0.05061 0.00000 0.02936 0.02929 2.60749 R2 2.57781 0.05090 0.00000 0.02892 0.02884 2.60664 R3 2.04875 0.00305 0.00000 0.00330 0.00330 2.05205 R4 2.84925 -0.00159 0.00000 -0.03962 -0.03955 2.80970 R5 2.82507 -0.00137 0.00000 -0.00200 -0.00205 2.82302 R6 3.97702 -0.02348 0.00000 0.12777 0.12779 4.10481 R7 2.04815 0.00288 0.00000 0.00271 0.00271 2.05086 R8 2.82190 -0.00158 0.00000 -0.00320 -0.00331 2.81860 R9 4.14950 -0.02478 0.00000 0.13936 0.13935 4.28886 R10 2.29305 0.02059 0.00000 0.00520 0.00527 2.29832 R11 2.29243 0.01986 0.00000 0.00474 0.00479 2.29722 R12 3.97144 0.01050 0.00000 -0.04335 -0.04347 3.92797 R13 4.16757 0.01207 0.00000 -0.02917 -0.02926 4.13832 R14 2.65780 -0.01228 0.00000 -0.00935 -0.00929 2.64851 R15 2.09988 0.01004 0.00000 0.00831 0.00831 2.10819 R16 2.82158 -0.01337 0.00000 -0.00605 -0.00580 2.81578 R17 2.98188 -0.12369 0.00000 -0.13396 -0.13387 2.84801 R18 2.03407 0.00437 0.00000 0.00981 0.00981 2.04388 R19 2.66280 -0.01207 0.00000 -0.00978 -0.00978 2.65302 R20 2.03349 0.00425 0.00000 0.00957 0.00957 2.04306 R21 2.10367 0.01087 0.00000 0.00844 0.00844 2.11211 R22 2.82407 -0.01311 0.00000 -0.00625 -0.00611 2.81796 R23 2.09035 0.01085 0.00000 0.01038 0.01032 2.10067 R24 2.07765 0.00809 0.00000 0.00844 0.00844 2.08609 R25 3.41304 -0.06667 0.00000 -0.10996 -0.11002 3.30302 R26 2.08928 0.01132 0.00000 0.01052 0.01050 2.09977 R27 2.07748 0.00811 0.00000 0.00868 0.00868 2.08616 A1 1.75504 0.00546 0.00000 0.00002 0.00008 1.75512 A2 1.87145 0.00344 0.00000 0.01862 0.01841 1.88986 A3 2.38057 -0.01592 0.00000 0.00097 0.00002 2.38060 A4 1.92542 -0.00292 0.00000 -0.01828 -0.01829 1.90713 A5 1.76964 0.01588 0.00000 0.01483 0.01484 1.78448 A6 1.72006 -0.00113 0.00000 -0.00273 -0.00264 1.71741 A7 1.69038 0.00441 0.00000 -0.01601 -0.01623 1.67415 A8 1.88274 0.00434 0.00000 0.02141 0.02118 1.90392 A9 1.77000 0.01637 0.00000 0.01606 0.01611 1.78610 A10 1.85774 -0.00749 0.00000 -0.00450 -0.00440 1.85334 A11 2.38185 -0.01609 0.00000 -0.00098 -0.00216 2.37969 A12 1.85941 -0.00169 0.00000 -0.02153 -0.02151 1.83790 A13 1.65560 0.00308 0.00000 -0.01806 -0.01831 1.63730 A14 1.92256 -0.01538 0.00000 -0.01982 -0.01997 1.90259 A15 2.01087 0.00604 0.00000 -0.00002 -0.00011 2.01076 A16 2.33189 0.01244 0.00000 0.02616 0.02581 2.35770 A17 1.92403 -0.01504 0.00000 -0.01920 -0.01937 1.90466 A18 2.01075 0.00601 0.00000 0.00070 0.00053 2.01128 A19 2.32890 0.01204 0.00000 0.02457 0.02440 2.35330 A20 1.47395 -0.01598 0.00000 0.01771 0.01737 1.49132 A21 1.33478 -0.01149 0.00000 0.01428 0.01406 1.34884 A22 1.72322 0.00467 0.00000 -0.01029 -0.01096 1.71226 A23 1.83077 -0.00643 0.00000 -0.01747 -0.01734 1.81343 A24 1.80029 0.00136 0.00000 -0.01996 -0.02021 1.78008 A25 1.84809 0.01312 0.00000 0.03283 0.03280 1.88089 A26 2.35964 -0.02214 0.00000 -0.01744 -0.01824 2.34140 A27 1.84139 0.00923 0.00000 0.02081 0.02065 1.86204 A28 1.88500 0.01698 0.00000 0.02646 0.02665 1.91165 A29 2.18217 -0.00306 0.00000 -0.00511 -0.00523 2.17694 A30 2.21539 -0.01384 0.00000 -0.02097 -0.02110 2.19429 A31 1.88069 0.01656 0.00000 0.02494 0.02507 1.90576 A32 2.21875 -0.01350 0.00000 -0.01993 -0.02004 2.19871 A33 2.18334 -0.00299 0.00000 -0.00465 -0.00475 2.17859 A34 1.77958 0.00609 0.00000 -0.00490 -0.00552 1.77406 A35 1.68642 -0.00228 0.00000 -0.02008 -0.01995 1.66647 A36 1.84780 0.00132 0.00000 -0.01619 -0.01639 1.83141 A37 1.84277 0.01254 0.00000 0.03171 0.03167 1.87444 A38 2.35964 -0.02186 0.00000 -0.01669 -0.01731 2.34233 A39 1.83707 0.00876 0.00000 0.01992 0.01974 1.85681 A40 1.87979 -0.00701 0.00000 -0.01937 -0.01919 1.86060 A41 1.91694 0.00378 0.00000 0.00103 0.00098 1.91792 A42 1.78699 0.00490 0.00000 0.01940 0.01947 1.80647 A43 1.89059 0.00070 0.00000 0.00929 0.00935 1.89994 A44 2.12454 0.00827 0.00000 0.00693 0.00677 2.13131 A45 1.85781 -0.01023 0.00000 -0.01718 -0.01715 1.84067 A46 2.29792 0.01018 0.00000 0.03089 0.03060 2.32852 A47 1.78382 0.00455 0.00000 0.01790 0.01793 1.80175 A48 1.88926 -0.00639 0.00000 -0.01714 -0.01709 1.87217 A49 1.91393 0.00354 0.00000 0.00098 0.00097 1.91490 A50 2.12288 0.00818 0.00000 0.00884 0.00878 2.13166 A51 1.86176 -0.01006 0.00000 -0.01603 -0.01601 1.84575 A52 1.88485 0.00048 0.00000 0.00549 0.00552 1.89037 A53 2.36050 0.00629 0.00000 0.03089 0.03072 2.39122 D1 0.69140 -0.01128 0.00000 0.00603 0.00619 0.69758 D2 -2.62419 0.00502 0.00000 0.03949 0.03896 -2.58523 D3 -0.68485 0.01161 0.00000 -0.00579 -0.00594 -0.69079 D4 2.63883 -0.00364 0.00000 -0.03670 -0.03630 2.60253 D5 -0.00296 -0.00047 0.00000 -0.00135 -0.00143 -0.00439 D6 2.56927 -0.00374 0.00000 0.03078 0.03119 2.60046 D7 -1.99289 0.00308 0.00000 0.01558 0.01569 -1.97720 D8 -2.56345 0.00416 0.00000 -0.03121 -0.03166 -2.59512 D9 0.00878 0.00089 0.00000 0.00093 0.00095 0.00973 D10 1.72981 0.00771 0.00000 -0.01427 -0.01455 1.71525 D11 1.99496 -0.00307 0.00000 -0.01671 -0.01690 1.97806 D12 -1.71600 -0.00634 0.00000 0.01543 0.01572 -1.70028 D13 0.00503 0.00048 0.00000 0.00023 0.00021 0.00524 D14 -1.85896 -0.01953 0.00000 -0.05470 -0.05475 -1.91371 D15 1.05504 -0.00233 0.00000 -0.02114 -0.02117 1.03387 D16 0.41892 -0.00698 0.00000 0.00406 0.00419 0.42311 D17 -2.95026 0.01021 0.00000 0.03762 0.03777 -2.91249 D18 2.16765 -0.00463 0.00000 -0.00003 -0.00007 2.16758 D19 -1.20153 0.01256 0.00000 0.03353 0.03351 -1.16802 D20 0.73355 0.02005 0.00000 0.03720 0.03703 0.77058 D21 -1.14303 0.00646 0.00000 0.01036 0.01026 -1.13278 D22 -3.02736 -0.00235 0.00000 -0.00056 -0.00080 -3.02817 D23 -1.22167 0.01766 0.00000 0.02347 0.02351 -1.19817 D24 -3.09826 0.00407 0.00000 -0.00337 -0.00327 -3.10152 D25 1.30060 -0.00475 0.00000 -0.01428 -0.01432 1.28627 D26 -3.01353 0.00079 0.00000 0.01162 0.01164 -3.00189 D27 1.39307 -0.01280 0.00000 -0.01522 -0.01513 1.37794 D28 -0.49126 -0.02161 0.00000 -0.02613 -0.02619 -0.51745 D29 -0.43485 0.00571 0.00000 -0.00531 -0.00546 -0.44030 D30 2.92478 -0.01284 0.00000 -0.04196 -0.04212 2.88266 D31 1.86627 0.02049 0.00000 0.05962 0.05958 1.92585 D32 -1.05728 0.00194 0.00000 0.02297 0.02291 -1.03437 D33 -2.31762 0.01018 0.00000 0.00118 0.00121 -2.31641 D34 1.04201 -0.00837 0.00000 -0.03547 -0.03546 1.00655 D35 1.18487 -0.01885 0.00000 -0.02417 -0.02410 1.16077 D36 3.08928 -0.00495 0.00000 0.00292 0.00283 3.09211 D37 -1.26961 0.00339 0.00000 0.01219 0.01222 -1.25739 D38 -0.82093 -0.01954 0.00000 -0.03655 -0.03631 -0.85724 D39 1.08348 -0.00564 0.00000 -0.00945 -0.00938 1.07410 D40 3.00778 0.00270 0.00000 -0.00018 0.00001 3.00779 D41 2.98996 -0.00178 0.00000 -0.01379 -0.01366 2.97630 D42 -1.38883 0.01213 0.00000 0.01330 0.01328 -1.37555 D43 0.53548 0.02047 0.00000 0.02257 0.02266 0.55814 D44 1.97935 -0.01008 0.00000 -0.01340 -0.01341 1.96594 D45 -1.38862 0.00725 0.00000 0.02303 0.02335 -1.36528 D46 -1.88365 0.00722 0.00000 0.01727 0.01720 -1.86644 D47 1.49412 -0.00862 0.00000 -0.01582 -0.01621 1.47791 D48 0.39207 0.00305 0.00000 -0.02903 -0.02884 0.36324 D49 -0.54242 -0.00419 0.00000 0.01333 0.01309 -0.52933 D50 -1.20360 0.00040 0.00000 0.00050 0.00023 -1.20337 D51 1.97372 -0.00153 0.00000 -0.00987 -0.01018 1.96354 D52 -3.09392 0.00229 0.00000 0.01442 0.01457 -3.07936 D53 0.08339 0.00037 0.00000 0.00404 0.00417 0.08755 D54 0.86934 -0.00780 0.00000 -0.05671 -0.05659 0.81275 D55 -2.23653 -0.00973 0.00000 -0.06709 -0.06699 -2.30352 D56 -1.05580 -0.00488 0.00000 -0.00642 -0.00593 -1.06173 D57 -3.11129 -0.00376 0.00000 -0.00695 -0.00664 -3.11794 D58 1.20337 0.00398 0.00000 0.00272 0.00297 1.20633 D59 -3.10067 0.00312 0.00000 0.04881 0.04887 -3.05180 D60 1.12703 0.00424 0.00000 0.04827 0.04815 1.17518 D61 -0.84150 0.01198 0.00000 0.05795 0.05776 -0.78373 D62 0.86058 -0.00819 0.00000 -0.02586 -0.02569 0.83489 D63 -1.19491 -0.00707 0.00000 -0.02640 -0.02641 -1.22132 D64 3.11975 0.00067 0.00000 -0.01672 -0.01680 3.10295 D65 0.00355 0.00016 0.00000 0.00110 0.00111 0.00466 D66 -3.10837 -0.00247 0.00000 -0.01222 -0.01210 -3.12046 D67 3.10855 0.00244 0.00000 0.01218 0.01208 3.12063 D68 -0.00337 -0.00019 0.00000 -0.00115 -0.00113 -0.00450 D69 1.34987 -0.00410 0.00000 -0.00046 -0.00027 1.34960 D70 3.10319 -0.00123 0.00000 -0.01511 -0.01522 3.08797 D71 -0.87705 0.00764 0.00000 0.05247 0.05240 -0.82465 D72 -1.82065 -0.00177 0.00000 0.01218 0.01242 -1.80823 D73 -0.06732 0.00110 0.00000 -0.00247 -0.00253 -0.06986 D74 2.23562 0.00997 0.00000 0.06511 0.06509 2.30071 D75 -1.36036 -0.00131 0.00000 -0.00359 -0.00378 -1.36414 D76 0.90015 0.00764 0.00000 0.00830 0.00794 0.90809 D77 2.95254 0.00651 0.00000 0.00557 0.00533 2.95786 D78 0.84408 -0.01237 0.00000 -0.05421 -0.05406 0.79002 D79 3.10458 -0.00342 0.00000 -0.04232 -0.04233 3.06225 D80 -1.12622 -0.00454 0.00000 -0.04505 -0.04495 -1.17116 D81 -3.13441 -0.00230 0.00000 0.01692 0.01699 -3.11742 D82 -0.87391 0.00665 0.00000 0.02880 0.02872 -0.84519 D83 1.17848 0.00552 0.00000 0.02607 0.02610 1.20458 D84 0.74520 -0.00774 0.00000 0.03576 0.03602 0.78121 D85 2.81764 -0.00675 0.00000 0.03134 0.03159 2.84923 D86 -1.30596 -0.01399 0.00000 0.02138 0.02160 -1.28437 D87 0.00063 0.00026 0.00000 -0.00069 -0.00072 -0.00009 D88 -2.10475 -0.00013 0.00000 0.00150 0.00122 -2.10353 D89 2.00939 0.00235 0.00000 0.00206 0.00184 2.01123 D90 2.09714 0.00016 0.00000 -0.00578 -0.00550 2.09165 D91 -0.00824 -0.00024 0.00000 -0.00359 -0.00356 -0.01179 D92 -2.17728 0.00224 0.00000 -0.00303 -0.00293 -2.18021 D93 -2.01134 -0.00213 0.00000 -0.00360 -0.00341 -2.01475 D94 2.16647 -0.00253 0.00000 -0.00142 -0.00147 2.16500 D95 -0.00258 -0.00005 0.00000 -0.00086 -0.00084 -0.00342 D96 -0.52565 0.00722 0.00000 -0.02084 -0.02097 -0.54662 D97 1.52825 0.01356 0.00000 -0.00515 -0.00531 1.52294 D98 -2.59659 0.00626 0.00000 -0.01561 -0.01577 -2.61236 Item Value Threshold Converged? Maximum Force 0.123688 0.000450 NO RMS Force 0.015135 0.000300 NO Maximum Displacement 0.096014 0.001800 NO RMS Displacement 0.023278 0.001200 NO Predicted change in Energy=-3.788160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.245053 0.096329 0.043087 2 6 0 0.350089 0.831080 -1.120580 3 1 0 0.118732 1.172785 -2.125011 4 6 0 0.363928 -0.655677 -1.125347 5 1 0 0.135872 -1.009486 -2.125653 6 6 0 1.375207 -0.968311 -0.074510 7 6 0 1.367598 1.154005 -0.075561 8 8 0 1.685290 -1.962404 0.553829 9 8 0 1.679310 2.157195 0.536173 10 6 0 -1.391813 -1.308919 0.155893 11 6 0 -2.423491 -0.839772 -0.668623 12 6 0 -2.422844 0.667329 -0.668288 13 6 0 -1.383016 1.128214 0.154716 14 1 0 -1.377306 -2.422052 0.083034 15 1 0 -3.123527 -1.470861 -1.199172 16 1 0 -3.117439 1.302874 -1.199782 17 1 0 -1.374107 2.243907 0.088733 18 6 0 -0.920222 -0.963674 1.526528 19 1 0 0.001967 -1.558364 1.704363 20 1 0 -1.681934 -1.255444 2.270360 21 6 0 -0.913365 0.784196 1.527581 22 1 0 0.010697 1.371505 1.716894 23 1 0 -1.674232 1.086463 2.268136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.341979 0.000000 3 H 3.221901 1.085896 0.000000 4 C 2.338671 1.486829 2.098267 0.000000 5 H 3.221010 2.108019 2.182338 1.085266 0.000000 6 C 1.379826 2.320116 3.219873 1.491538 2.396839 7 C 1.379377 1.493877 2.400055 2.320420 3.225014 8 O 2.193759 3.519938 4.411315 2.504629 3.238576 9 O 2.193254 2.504045 3.238266 3.521807 4.415358 10 C 3.900544 3.040264 3.693660 2.269566 2.762052 11 C 4.814366 3.269366 3.554483 2.830582 2.949928 12 C 4.756191 2.814345 2.972732 3.118548 3.388605 13 C 3.773610 2.172170 2.730273 2.805823 3.475178 14 H 4.411953 3.874977 4.476209 2.759015 3.027102 15 H 5.728956 4.167867 4.284657 3.582222 3.419782 16 H 5.635316 3.500373 3.368348 3.995169 4.097349 17 H 4.208621 2.536014 2.876896 3.591983 4.215223 18 C 3.652831 3.441223 4.356331 2.962490 3.802086 19 H 3.244885 3.716306 4.704988 2.992176 3.871461 20 H 4.712671 4.470030 5.334602 4.009501 4.763385 21 C 3.557034 2.934496 3.815449 3.277612 4.202893 22 H 3.069210 2.908350 3.848558 3.508927 4.522162 23 H 4.614326 3.955564 4.745726 4.324913 5.193732 6 7 8 9 10 6 C 0.000000 7 C 2.122330 0.000000 8 O 1.216216 3.195163 0.000000 9 O 3.199093 1.215637 4.119641 0.000000 10 C 2.797409 3.705930 3.170797 4.646542 0.000000 11 C 3.847025 4.324260 4.431340 5.221716 1.401530 12 C 4.177689 3.867251 5.028502 4.527482 2.376522 13 C 3.472141 2.760357 4.373296 3.253022 2.437150 14 H 3.116811 4.510857 3.132478 5.524286 1.115608 15 H 4.664336 5.321900 5.141921 6.264300 2.204827 16 H 5.158332 4.626185 6.066580 5.172253 3.411320 17 H 4.231279 2.954966 5.222000 3.087244 3.553506 18 C 2.798632 3.505050 2.955047 4.180693 1.490045 19 H 2.323432 3.519946 2.078594 4.240698 2.098238 20 H 3.863544 4.539651 3.845058 5.094258 2.134947 21 C 3.297808 2.812404 3.904487 3.096769 2.547856 22 H 3.247423 2.258624 3.907932 2.189904 3.404178 23 H 4.359950 3.840600 4.849828 3.923315 3.206117 11 12 13 14 15 11 C 0.000000 12 C 1.507100 0.000000 13 C 2.373487 1.403920 0.000000 14 H 2.040368 3.346925 3.550994 0.000000 15 H 1.081576 2.311850 3.408457 2.366031 0.000000 16 H 2.314006 1.081141 2.207576 4.306826 2.773741 17 H 3.344230 2.039248 1.117679 4.665964 4.303333 18 C 2.663430 3.120138 2.544021 2.102253 3.541360 19 H 3.468470 4.057448 3.396658 2.297185 4.266952 20 H 3.059462 3.589102 3.201113 2.497632 3.763276 21 C 3.121067 2.667213 1.491200 3.547109 4.171963 22 H 4.062721 3.479522 2.107612 4.357421 5.138661 23 H 3.591145 3.059196 2.133798 4.143973 4.545612 16 17 18 19 20 16 H 0.000000 17 H 2.363265 0.000000 18 C 4.171063 3.544269 0.000000 19 H 5.133364 4.354435 1.111627 0.000000 20 H 4.543957 4.135180 1.103911 1.802120 0.000000 21 C 3.544781 2.100791 1.747884 2.521244 2.302727 22 H 4.277492 2.308609 2.521093 2.929908 3.173670 23 H 3.762464 2.485870 2.306853 3.181602 2.341921 21 22 23 21 C 0.000000 22 H 1.111153 0.000000 23 H 1.103950 1.795578 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 8 0 -2.267054 0.184222 -0.173961 2 6 0 -0.419615 -0.839267 -1.186041 3 1 0 -0.180574 -1.263797 -2.156508 4 6 0 -0.249664 0.635570 -1.267488 5 1 0 0.071697 0.900963 -2.269534 6 6 0 -1.267603 1.127842 -0.294784 7 6 0 -1.521836 -0.976450 -0.187062 8 8 0 -1.484738 2.186663 0.262829 9 8 0 -1.986129 -1.897794 0.455845 10 6 0 1.504663 1.145677 0.079010 11 6 0 2.511811 0.508915 -0.658874 12 6 0 2.325223 -0.984595 -0.581654 13 6 0 1.195340 -1.268646 0.201718 14 1 0 1.631379 2.246380 -0.051292 15 1 0 3.310836 1.019442 -1.179188 16 1 0 2.962642 -1.728762 -1.038576 17 1 0 1.052279 -2.377092 0.192360 18 6 0 0.923870 0.939481 1.435622 19 1 0 0.074142 1.650116 1.528753 20 1 0 1.676284 1.179940 2.206772 21 6 0 0.701387 -0.791855 1.525485 22 1 0 -0.296612 -1.251747 1.690282 23 1 0 1.379848 -1.140202 2.323640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638820 0.8531483 0.6958873 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 470.2963851323 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000819 -0.004949 -0.000127 Ang= 0.58 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) = 0.972528102191E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0021 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 8 0.011790711 0.001231368 0.030612633 2 6 -0.019218810 -0.080916995 0.026870760 3 1 -0.001574310 0.029788088 0.008419494 4 6 -0.013824046 0.066475404 0.024883137 5 1 -0.000354309 -0.028692300 0.008199510 6 6 0.003153342 -0.066900212 -0.050947429 7 6 0.003791649 0.066401476 -0.049854279 8 8 0.003650893 -0.018843860 0.008150790 9 8 0.000479893 0.019323289 0.009726988 10 6 -0.016229581 -0.056837369 -0.011715056 11 6 0.018948155 0.114059443 0.027825365 12 6 0.018666580 -0.115171283 0.027684159 13 6 -0.015206972 0.071744680 -0.012269891 14 1 0.012300094 -0.004585012 -0.004893087 15 1 0.001631349 0.000017919 -0.008961190 16 1 0.001279708 -0.000050071 -0.008397763 17 1 0.008786644 0.005361700 -0.002389639 18 6 -0.007691959 0.086144057 -0.027814535 19 1 0.002986941 0.015126157 0.012193847 20 1 -0.004656176 0.001056596 0.005059422 21 6 -0.008003536 -0.087324308 -0.027934126 22 1 0.004238150 -0.015835404 0.010490704 23 1 -0.004944410 -0.001573363 0.005060184 ------------------------------------------------------------------- Cartesian Forces: Max 0.115171283 RMS 0.035391293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080759109 RMS 0.011565671 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 --- -0.07480 0.00487 0.00689 0.00719 0.01192 Eigenvalues --- 0.01492 0.01701 0.02086 0.02130 0.02265 Eigenvalues --- 0.02415 0.02792 0.03095 0.03174 0.03559 Eigenvalues --- 0.03668 0.04099 0.04188 0.04469 0.05133 Eigenvalues --- 0.05339 0.05452 0.05651 0.05990 0.06253 Eigenvalues --- 0.06593 0.07248 0.08423 0.08867 0.09136 Eigenvalues --- 0.10594 0.11354 0.13023 0.13592 0.15039 Eigenvalues --- 0.15993 0.16118 0.17618 0.18296 0.19489 Eigenvalues --- 0.20464 0.23537 0.23714 0.26138 0.27046 Eigenvalues --- 0.27145 0.29447 0.30008 0.32041 0.33297 Eigenvalues --- 0.34016 0.35815 0.35825 0.35885 0.35903 Eigenvalues --- 0.36021 0.36212 0.37070 0.37117 0.52965 Eigenvalues --- 0.58024 1.02398 1.040471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R17 R13 1 0.53187 0.49469 -0.18921 0.17476 -0.15178 D86 D84 D55 D85 R4 1 0.12743 0.12251 -0.11185 0.11061 -0.11014 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14098 -0.00944 -0.03951 -0.07480 2 R2 0.13965 -0.00959 -0.00049 0.00487 3 R3 0.00518 -0.00457 0.00554 0.00689 4 R4 -0.05686 -0.11014 0.01857 0.00719 5 R5 -0.02394 -0.02254 0.00531 0.01192 6 R6 -0.04047 0.49469 -0.02258 0.01492 7 R7 0.00452 -0.00542 -0.02614 0.01701 8 R8 -0.02519 -0.02434 -0.04504 0.02086 9 R9 -0.03768 0.53187 -0.01023 0.02130 10 R10 0.02127 -0.00828 0.01374 0.02265 11 R11 0.02294 -0.01004 -0.04753 0.02415 12 R12 0.03004 -0.18921 -0.00933 0.02792 13 R13 0.04882 -0.15178 -0.00125 0.03095 14 R14 -0.07111 -0.07724 -0.00794 0.03174 15 R15 0.03721 0.00276 -0.01127 0.03559 16 R16 -0.06535 -0.01023 0.02644 0.03668 17 R17 -0.53831 0.17476 0.00761 0.04099 18 R18 0.01070 0.01058 -0.00204 0.04188 19 R19 -0.06933 -0.07547 0.03612 0.04469 20 R20 0.01025 0.01025 -0.00274 0.05133 21 R21 0.03935 0.00068 -0.00084 0.05339 22 R22 -0.06405 -0.01133 -0.00253 0.05452 23 R23 0.03296 0.00425 0.01515 0.05651 24 R24 0.02337 0.00368 -0.00317 0.05990 25 R25 -0.33897 0.01679 -0.00123 0.06253 26 R26 0.03169 0.00636 -0.00622 0.06593 27 R27 0.02340 0.00417 -0.00011 0.07248 28 A1 0.07941 -0.06018 0.01651 0.08423 29 A2 0.04551 0.00686 0.00758 0.08867 30 A3 -0.09172 0.07276 -0.00635 0.09136 31 A4 -0.04239 -0.01808 -0.03887 0.10594 32 A5 0.07622 -0.00052 0.01707 0.11354 33 A6 0.00736 -0.01871 0.01261 0.13023 34 A7 0.02491 -0.07611 0.00501 0.13592 35 A8 0.05308 0.00962 -0.04366 0.15039 36 A9 0.07449 0.00243 0.00010 0.15993 37 A10 -0.02589 0.01096 0.00431 0.16118 38 A11 -0.09132 0.06544 0.01102 0.17618 39 A12 -0.04166 -0.02875 0.02343 0.18296 40 A13 0.01991 -0.08228 0.00046 0.19489 41 A14 -0.07624 -0.01165 0.00280 0.20464 42 A15 0.04241 -0.01986 0.02501 0.23537 43 A16 0.05615 0.03133 0.03943 0.23714 44 A17 -0.07660 -0.01081 -0.04446 0.26138 45 A18 0.04563 -0.01933 0.00472 0.27046 46 A19 0.05382 0.02993 -0.01544 0.27145 47 A20 -0.03142 0.09892 0.00019 0.29447 48 A21 -0.01656 0.07055 -0.01105 0.30008 49 A22 0.00357 -0.03874 -0.00011 0.32041 50 A23 -0.04219 -0.01959 -0.02787 0.33297 51 A24 -0.01352 -0.05409 0.00521 0.34016 52 A25 0.08932 0.01026 0.00668 0.35815 53 A26 -0.10755 0.05987 0.00042 0.35825 54 A27 0.05344 0.00701 0.00009 0.35885 55 A28 0.08904 -0.00784 0.00002 0.35903 56 A29 -0.00718 0.00647 -0.00005 0.36021 57 A30 -0.08095 0.00169 0.01509 0.36212 58 A31 0.08505 -0.01001 -0.00006 0.37070 59 A32 -0.07829 0.00278 -0.00161 0.37117 60 A33 -0.00608 0.00748 0.00181 0.52965 61 A34 0.01141 -0.02817 0.05010 0.58024 62 A35 -0.01920 -0.05264 0.00960 1.02398 63 A36 -0.01058 -0.04489 0.01574 1.04047 64 A37 0.08536 0.01051 0.000001000.00000 65 A38 -0.10700 0.06125 0.000001000.00000 66 A39 0.05168 0.00648 0.000001000.00000 67 A40 -0.04046 -0.02793 0.000001000.00000 68 A41 0.01519 -0.00763 0.000001000.00000 69 A42 0.04094 0.01480 0.000001000.00000 70 A43 0.01294 0.02378 0.000001000.00000 71 A44 0.03381 -0.00096 0.000001000.00000 72 A45 -0.05983 -0.00385 0.000001000.00000 73 A46 0.04102 0.06313 0.000001000.00000 74 A47 0.03912 0.00991 0.000001000.00000 75 A48 -0.03438 -0.02703 0.000001000.00000 76 A49 0.01295 -0.00471 0.000001000.00000 77 A50 0.03219 0.00990 0.000001000.00000 78 A51 -0.05729 -0.00241 0.000001000.00000 79 A52 0.00918 0.01282 0.000001000.00000 80 A53 0.01947 0.08622 0.000001000.00000 81 D1 -0.09213 0.08212 0.000001000.00000 82 D2 0.04162 0.08428 0.000001000.00000 83 D3 0.09582 -0.08422 0.000001000.00000 84 D4 -0.03244 -0.08633 0.000001000.00000 85 D5 -0.00385 -0.00069 0.000001000.00000 86 D6 -0.00603 0.10725 0.000001000.00000 87 D7 0.03264 0.02258 0.000001000.00000 88 D8 0.00801 -0.11003 0.000001000.00000 89 D9 0.00583 -0.00208 0.000001000.00000 90 D10 0.04450 -0.08675 0.000001000.00000 91 D11 -0.03331 -0.02638 0.000001000.00000 92 D12 -0.03550 0.08157 0.000001000.00000 93 D13 0.00317 -0.00310 0.000001000.00000 94 D14 -0.16643 -0.04325 0.000001000.00000 95 D15 -0.00790 -0.04818 0.000001000.00000 96 D16 -0.07076 0.06471 0.000001000.00000 97 D17 0.08777 0.05978 0.000001000.00000 98 D18 -0.04629 0.02715 0.000001000.00000 99 D19 0.11224 0.02222 0.000001000.00000 100 D20 0.13001 -0.02497 0.000001000.00000 101 D21 0.04447 -0.01777 0.000001000.00000 102 D22 -0.00187 0.00050 0.000001000.00000 103 D23 0.08959 -0.01874 0.000001000.00000 104 D24 0.00405 -0.01153 0.000001000.00000 105 D25 -0.04229 0.00674 0.000001000.00000 106 D26 0.00635 -0.00213 0.000001000.00000 107 D27 -0.07918 0.00508 0.000001000.00000 108 D28 -0.12553 0.02334 0.000001000.00000 109 D29 0.06216 -0.06092 0.000001000.00000 110 D30 -0.10369 -0.05623 0.000001000.00000 111 D31 0.17039 0.05295 0.000001000.00000 112 D32 0.00454 0.05764 0.000001000.00000 113 D33 0.07359 -0.05198 0.000001000.00000 114 D34 -0.09227 -0.04729 0.000001000.00000 115 D35 -0.09451 0.02386 0.000001000.00000 116 D36 -0.00914 0.01759 0.000001000.00000 117 D37 0.03031 0.00018 0.000001000.00000 118 D38 -0.12423 0.02115 0.000001000.00000 119 D39 -0.03886 0.01488 0.000001000.00000 120 D40 0.00059 -0.00253 0.000001000.00000 121 D41 -0.01361 0.00198 0.000001000.00000 122 D42 0.07176 -0.00429 0.000001000.00000 123 D43 0.11121 -0.02171 0.000001000.00000 124 D44 -0.08684 0.02383 0.000001000.00000 125 D45 0.07787 0.01994 0.000001000.00000 126 D46 0.07894 -0.00246 0.000001000.00000 127 D47 -0.07706 0.00160 0.000001000.00000 128 D48 -0.00172 -0.09082 0.000001000.00000 129 D49 -0.02185 0.05719 0.000001000.00000 130 D50 0.00637 -0.00889 0.000001000.00000 131 D51 -0.03051 -0.02220 0.000001000.00000 132 D52 0.02820 0.02444 0.000001000.00000 133 D53 -0.00868 0.01113 0.000001000.00000 134 D54 -0.07699 -0.09854 0.000001000.00000 135 D55 -0.11387 -0.11185 0.000001000.00000 136 D56 -0.03154 0.01299 0.000001000.00000 137 D57 -0.03200 0.00460 0.000001000.00000 138 D58 0.00993 0.00486 0.000001000.00000 139 D59 0.05015 0.09560 0.000001000.00000 140 D60 0.04968 0.08721 0.000001000.00000 141 D61 0.09161 0.08747 0.000001000.00000 142 D62 -0.06553 -0.02715 0.000001000.00000 143 D63 -0.06599 -0.03554 0.000001000.00000 144 D64 -0.02406 -0.03528 0.000001000.00000 145 D65 0.00328 0.00149 0.000001000.00000 146 D66 -0.04098 -0.01503 0.000001000.00000 147 D67 0.04198 0.01505 0.000001000.00000 148 D68 -0.00229 -0.00148 0.000001000.00000 149 D69 -0.02979 0.03298 0.000001000.00000 150 D70 -0.02413 -0.03106 0.000001000.00000 151 D71 0.07131 0.08890 0.000001000.00000 152 D72 0.01299 0.04922 0.000001000.00000 153 D73 0.01865 -0.01482 0.000001000.00000 154 D74 0.11409 0.10514 0.000001000.00000 155 D75 0.00794 -0.02718 0.000001000.00000 156 D76 0.05041 -0.02480 0.000001000.00000 157 D77 0.04885 -0.02735 0.000001000.00000 158 D78 -0.08979 -0.07624 0.000001000.00000 159 D79 -0.04732 -0.07385 0.000001000.00000 160 D80 -0.04888 -0.07640 0.000001000.00000 161 D81 0.01577 0.04382 0.000001000.00000 162 D82 0.05824 0.04621 0.000001000.00000 163 D83 0.05668 0.04366 0.000001000.00000 164 D84 0.00001 0.12251 0.000001000.00000 165 D85 0.00244 0.11061 0.000001000.00000 166 D86 -0.04325 0.12743 0.000001000.00000 167 D87 0.00008 -0.00338 0.000001000.00000 168 D88 -0.00835 0.01800 0.000001000.00000 169 D89 0.00849 -0.00537 0.000001000.00000 170 D90 0.00260 -0.02871 0.000001000.00000 171 D91 -0.00583 -0.00733 0.000001000.00000 172 D92 0.01101 -0.03071 0.000001000.00000 173 D93 -0.01023 0.00040 0.000001000.00000 174 D94 -0.01866 0.02178 0.000001000.00000 175 D95 -0.00182 -0.00159 0.000001000.00000 176 D96 0.01070 -0.07900 0.000001000.00000 177 D97 0.05633 -0.08244 0.000001000.00000 178 D98 0.00923 -0.06556 0.000001000.00000 RFO step: Lambda0=1.700578529D-02 Lambda=-1.06551538D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02275998 RMS(Int)= 0.00095875 Iteration 2 RMS(Cart)= 0.00091912 RMS(Int)= 0.00046709 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00046709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60749 0.03356 0.00000 0.02629 0.02613 2.63362 R2 2.60664 0.03358 0.00000 0.02549 0.02527 2.63192 R3 2.05205 0.00192 0.00000 0.00290 0.00290 2.05495 R4 2.80970 -0.00471 0.00000 -0.04653 -0.04667 2.76303 R5 2.82302 -0.00258 0.00000 -0.00649 -0.00656 2.81645 R6 4.10481 -0.01597 0.00000 0.10155 0.10167 4.20648 R7 2.05086 0.00187 0.00000 0.00266 0.00266 2.05352 R8 2.81860 -0.00255 0.00000 -0.00659 -0.00671 2.81188 R9 4.28886 -0.01705 0.00000 0.10967 0.10978 4.39863 R10 2.29832 0.01128 0.00000 0.00248 0.00237 2.30068 R11 2.29722 0.01089 0.00000 0.00221 0.00214 2.29936 R12 3.92797 0.01094 0.00000 -0.01858 -0.01880 3.90917 R13 4.13832 0.01183 0.00000 -0.00817 -0.00839 4.12992 R14 2.64851 -0.01489 0.00000 -0.02697 -0.02686 2.62165 R15 2.10819 0.00505 0.00000 0.00072 0.00072 2.10892 R16 2.81578 -0.01023 0.00000 -0.00919 -0.00884 2.80694 R17 2.84801 -0.08076 0.00000 -0.08061 -0.08039 2.76762 R18 2.04388 0.00333 0.00000 0.00954 0.00954 2.05342 R19 2.65302 -0.01497 0.00000 -0.02851 -0.02847 2.62455 R20 2.04306 0.00328 0.00000 0.00945 0.00945 2.05251 R21 2.11211 0.00556 0.00000 0.00071 0.00071 2.11281 R22 2.81796 -0.01032 0.00000 -0.01020 -0.00992 2.80804 R23 2.10067 0.00731 0.00000 0.00879 0.00877 2.10944 R24 2.08609 0.00634 0.00000 0.01023 0.01023 2.09632 R25 3.30302 -0.05922 0.00000 -0.16073 -0.16056 3.14246 R26 2.09977 0.00764 0.00000 0.00890 0.00885 2.10863 R27 2.08616 0.00637 0.00000 0.01047 0.01047 2.09664 A1 1.75512 0.00573 0.00000 0.00831 0.00861 1.76373 A2 1.88986 0.00538 0.00000 0.03408 0.03437 1.92423 A3 2.38060 -0.01448 0.00000 -0.01828 -0.01997 2.36063 A4 1.90713 -0.00407 0.00000 -0.02841 -0.02912 1.87800 A5 1.78448 0.01202 0.00000 0.01837 0.01854 1.80302 A6 1.71741 0.00083 0.00000 0.00802 0.00799 1.72540 A7 1.67415 0.00357 0.00000 -0.01200 -0.01256 1.66159 A8 1.90392 0.00607 0.00000 0.03617 0.03647 1.94039 A9 1.78610 0.01228 0.00000 0.01900 0.01918 1.80528 A10 1.85334 -0.00421 0.00000 0.00325 0.00327 1.85661 A11 2.37969 -0.01474 0.00000 -0.02112 -0.02290 2.35678 A12 1.83790 -0.00345 0.00000 -0.03226 -0.03292 1.80498 A13 1.63730 0.00279 0.00000 -0.01262 -0.01312 1.62418 A14 1.90259 -0.01130 0.00000 -0.01926 -0.01963 1.88295 A15 2.01076 0.00350 0.00000 -0.00108 -0.00150 2.00925 A16 2.35770 0.01004 0.00000 0.02746 0.02716 2.38486 A17 1.90466 -0.01104 0.00000 -0.01890 -0.01927 1.88539 A18 2.01128 0.00368 0.00000 0.00036 -0.00010 2.01118 A19 2.35330 0.00959 0.00000 0.02569 0.02556 2.37887 A20 1.49132 -0.01270 0.00000 0.00514 0.00450 1.49582 A21 1.34884 -0.00873 0.00000 0.00691 0.00640 1.35524 A22 1.71226 0.00331 0.00000 -0.01060 -0.01261 1.69966 A23 1.81343 -0.00461 0.00000 -0.01589 -0.01562 1.79781 A24 1.78008 -0.00073 0.00000 -0.02441 -0.02515 1.75493 A25 1.88089 0.01171 0.00000 0.04254 0.04284 1.92373 A26 2.34140 -0.01992 0.00000 -0.04202 -0.04306 2.29834 A27 1.86204 0.00967 0.00000 0.03616 0.03622 1.89827 A28 1.91165 0.01314 0.00000 0.02943 0.03007 1.94172 A29 2.17694 -0.00387 0.00000 -0.01538 -0.01577 2.16116 A30 2.19429 -0.00920 0.00000 -0.01363 -0.01402 2.18027 A31 1.90576 0.01284 0.00000 0.02812 0.02868 1.93444 A32 2.19871 -0.00900 0.00000 -0.01303 -0.01340 2.18532 A33 2.17859 -0.00380 0.00000 -0.01479 -0.01516 2.16342 A34 1.77406 0.00426 0.00000 -0.00661 -0.00867 1.76539 A35 1.66647 -0.00103 0.00000 -0.01413 -0.01387 1.65260 A36 1.83141 -0.00039 0.00000 -0.01944 -0.02023 1.81117 A37 1.87444 0.01131 0.00000 0.04209 0.04232 1.91675 A38 2.34233 -0.01955 0.00000 -0.04029 -0.04122 2.30111 A39 1.85681 0.00924 0.00000 0.03529 0.03539 1.89220 A40 1.86060 -0.00656 0.00000 -0.02540 -0.02557 1.83503 A41 1.91792 0.00188 0.00000 -0.00472 -0.00492 1.91300 A42 1.80647 0.00710 0.00000 0.03870 0.03916 1.84563 A43 1.89994 0.00054 0.00000 0.00445 0.00434 1.90428 A44 2.13131 0.00489 0.00000 0.00165 0.00177 2.13308 A45 1.84067 -0.00741 0.00000 -0.01396 -0.01415 1.82652 A46 2.32852 0.00787 0.00000 0.02827 0.02829 2.35681 A47 1.80175 0.00687 0.00000 0.03798 0.03839 1.84014 A48 1.87217 -0.00604 0.00000 -0.02322 -0.02349 1.84869 A49 1.91490 0.00161 0.00000 -0.00571 -0.00588 1.90902 A50 2.13166 0.00467 0.00000 0.00228 0.00244 2.13410 A51 1.84575 -0.00722 0.00000 -0.01290 -0.01307 1.83268 A52 1.89037 0.00042 0.00000 0.00191 0.00178 1.89215 A53 2.39122 0.00423 0.00000 0.02384 0.02381 2.41503 D1 0.69758 -0.01070 0.00000 -0.01198 -0.01182 0.68576 D2 -2.58523 0.00311 0.00000 0.03169 0.03077 -2.55446 D3 -0.69079 0.01086 0.00000 0.01138 0.01126 -0.67953 D4 2.60253 -0.00215 0.00000 -0.02978 -0.02903 2.57349 D5 -0.00439 -0.00042 0.00000 -0.00105 -0.00119 -0.00558 D6 2.60046 -0.00301 0.00000 0.02441 0.02536 2.62582 D7 -1.97720 0.00285 0.00000 0.01784 0.01835 -1.95885 D8 -2.59512 0.00319 0.00000 -0.02564 -0.02671 -2.62183 D9 0.00973 0.00059 0.00000 -0.00018 -0.00016 0.00957 D10 1.71525 0.00646 0.00000 -0.00674 -0.00717 1.70809 D11 1.97806 -0.00288 0.00000 -0.01839 -0.01903 1.95903 D12 -1.70028 -0.00547 0.00000 0.00707 0.00752 -1.69276 D13 0.00524 0.00039 0.00000 0.00050 0.00051 0.00576 D14 -1.91371 -0.01827 0.00000 -0.07971 -0.07915 -1.99287 D15 1.03387 -0.00308 0.00000 -0.03180 -0.03126 1.00261 D16 0.42311 -0.00671 0.00000 -0.00646 -0.00640 0.41671 D17 -2.91249 0.00848 0.00000 0.04146 0.04149 -2.87100 D18 2.16758 -0.00328 0.00000 0.00160 0.00134 2.16892 D19 -1.16802 0.01191 0.00000 0.04951 0.04924 -1.11878 D20 0.77058 0.01909 0.00000 0.06166 0.06149 0.83207 D21 -1.13278 0.00690 0.00000 0.02277 0.02263 -1.11015 D22 -3.02817 -0.00243 0.00000 -0.00622 -0.00655 -3.03471 D23 -1.19817 0.01404 0.00000 0.02927 0.02935 -1.16882 D24 -3.10152 0.00185 0.00000 -0.00963 -0.00951 -3.11103 D25 1.28627 -0.00748 0.00000 -0.03862 -0.03869 1.24759 D26 -3.00189 0.00102 0.00000 0.01150 0.01159 -2.99030 D27 1.37794 -0.01117 0.00000 -0.02740 -0.02727 1.35067 D28 -0.51745 -0.02050 0.00000 -0.05639 -0.05645 -0.57390 D29 -0.44030 0.00596 0.00000 0.00733 0.00724 -0.43306 D30 2.88266 -0.01031 0.00000 -0.04386 -0.04390 2.83876 D31 1.92585 0.01889 0.00000 0.08325 0.08247 2.00832 D32 -1.03437 0.00262 0.00000 0.03206 0.03133 -1.00304 D33 -2.31641 0.00790 0.00000 0.00449 0.00466 -2.31175 D34 1.00655 -0.00836 0.00000 -0.04669 -0.04648 0.96007 D35 1.16077 -0.01493 0.00000 -0.02953 -0.02941 1.13137 D36 3.09211 -0.00261 0.00000 0.00824 0.00813 3.10024 D37 -1.25739 0.00610 0.00000 0.03373 0.03376 -1.22363 D38 -0.85724 -0.01838 0.00000 -0.05728 -0.05701 -0.91425 D39 1.07410 -0.00606 0.00000 -0.01951 -0.01947 1.05462 D40 3.00779 0.00265 0.00000 0.00598 0.00615 3.01394 D41 2.97630 -0.00174 0.00000 -0.01309 -0.01297 2.96334 D42 -1.37555 0.01059 0.00000 0.02468 0.02458 -1.35097 D43 0.55814 0.01929 0.00000 0.05017 0.05020 0.60834 D44 1.96594 -0.00961 0.00000 -0.02640 -0.02638 1.93956 D45 -1.36528 0.00635 0.00000 0.02600 0.02632 -1.33895 D46 -1.86644 0.00731 0.00000 0.02840 0.02829 -1.83815 D47 1.47791 -0.00743 0.00000 -0.02035 -0.02081 1.45710 D48 0.36324 0.00384 0.00000 -0.01120 -0.01078 0.35246 D49 -0.52933 -0.00479 0.00000 -0.00389 -0.00430 -0.53362 D50 -1.20337 0.00177 0.00000 0.00834 0.00751 -1.19585 D51 1.96354 -0.00074 0.00000 -0.00877 -0.00947 1.95407 D52 -3.07936 0.00256 0.00000 0.01889 0.01891 -3.06045 D53 0.08755 0.00004 0.00000 0.00177 0.00192 0.08947 D54 0.81275 -0.00792 0.00000 -0.06713 -0.06675 0.74600 D55 -2.30352 -0.01044 0.00000 -0.08424 -0.08374 -2.38726 D56 -1.06173 -0.00515 0.00000 -0.01958 -0.01880 -1.08053 D57 -3.11794 -0.00306 0.00000 -0.00799 -0.00729 -3.12523 D58 1.20633 0.00114 0.00000 -0.00909 -0.00835 1.19799 D59 -3.05180 0.00383 0.00000 0.05300 0.05262 -2.99918 D60 1.17518 0.00591 0.00000 0.06458 0.06413 1.23931 D61 -0.78373 0.01012 0.00000 0.06348 0.06308 -0.72066 D62 0.83489 -0.00733 0.00000 -0.03466 -0.03463 0.80026 D63 -1.22132 -0.00524 0.00000 -0.02307 -0.02312 -1.24444 D64 3.10295 -0.00104 0.00000 -0.02418 -0.02417 3.07878 D65 0.00466 0.00014 0.00000 0.00081 0.00085 0.00551 D66 -3.12046 -0.00285 0.00000 -0.01888 -0.01875 -3.13921 D67 3.12063 0.00279 0.00000 0.01811 0.01804 3.13867 D68 -0.00450 -0.00021 0.00000 -0.00158 -0.00156 -0.00606 D69 1.34960 -0.00519 0.00000 -0.01342 -0.01267 1.33692 D70 3.08797 -0.00184 0.00000 -0.01998 -0.01999 3.06798 D71 -0.82465 0.00782 0.00000 0.06492 0.06462 -0.76002 D72 -1.80823 -0.00230 0.00000 0.00600 0.00665 -1.80158 D73 -0.06986 0.00104 0.00000 -0.00056 -0.00067 -0.07053 D74 2.30071 0.01071 0.00000 0.08434 0.08394 2.38466 D75 -1.36414 0.00162 0.00000 0.01360 0.01292 -1.35121 D76 0.90809 0.00790 0.00000 0.02607 0.02542 0.93351 D77 2.95786 0.00585 0.00000 0.01215 0.01155 2.96941 D78 0.79002 -0.01049 0.00000 -0.06242 -0.06207 0.72795 D79 3.06225 -0.00420 0.00000 -0.04995 -0.04958 3.01267 D80 -1.17116 -0.00626 0.00000 -0.06386 -0.06344 -1.23461 D81 -3.11742 -0.00013 0.00000 0.02431 0.02429 -3.09313 D82 -0.84519 0.00615 0.00000 0.03678 0.03679 -0.80841 D83 1.20458 0.00410 0.00000 0.02286 0.02292 1.22750 D84 0.78121 -0.00521 0.00000 0.02815 0.02856 0.80977 D85 2.84923 -0.00632 0.00000 0.01094 0.01116 2.86040 D86 -1.28437 -0.01245 0.00000 -0.00343 -0.00348 -1.28784 D87 -0.00009 0.00024 0.00000 0.00042 0.00038 0.00029 D88 -2.10353 -0.00059 0.00000 -0.00277 -0.00325 -2.10678 D89 2.01123 0.00210 0.00000 0.00506 0.00476 2.01599 D90 2.09165 0.00067 0.00000 0.00073 0.00120 2.09285 D91 -0.01179 -0.00017 0.00000 -0.00247 -0.00243 -0.01423 D92 -2.18021 0.00252 0.00000 0.00536 0.00557 -2.17464 D93 -2.01475 -0.00189 0.00000 -0.00506 -0.00478 -2.01953 D94 2.16500 -0.00272 0.00000 -0.00826 -0.00841 2.15659 D95 -0.00342 -0.00003 0.00000 -0.00042 -0.00041 -0.00383 D96 -0.54662 0.00470 0.00000 -0.01610 -0.01637 -0.56299 D97 1.52294 0.01202 0.00000 0.01700 0.01709 1.54003 D98 -2.61236 0.00586 0.00000 0.00225 0.00212 -2.61024 Item Value Threshold Converged? Maximum Force 0.080759 0.000450 NO RMS Force 0.011566 0.000300 NO Maximum Displacement 0.105603 0.001800 NO RMS Displacement 0.022709 0.001200 NO Predicted change in Energy=-4.045712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.256251 0.097988 0.037200 2 6 0 0.373715 0.819199 -1.138199 3 1 0 0.127304 1.196516 -2.127857 4 6 0 0.388699 -0.642847 -1.143276 5 1 0 0.146326 -1.034480 -2.127521 6 6 0 1.384863 -0.982034 -0.091274 7 6 0 1.375023 1.168843 -0.091092 8 8 0 1.676908 -1.963043 0.567940 9 8 0 1.666750 2.160433 0.550915 10 6 0 -1.411470 -1.322140 0.166662 11 6 0 -2.420226 -0.818345 -0.641578 12 6 0 -2.419518 0.646216 -0.640783 13 6 0 -1.401869 1.139279 0.165565 14 1 0 -1.373625 -2.434715 0.088042 15 1 0 -3.120497 -1.439731 -1.193169 16 1 0 -3.113060 1.273084 -1.193716 17 1 0 -1.367995 2.254518 0.093886 18 6 0 -0.933177 -0.921898 1.514755 19 1 0 -0.007005 -1.521202 1.685308 20 1 0 -1.690702 -1.199561 2.276107 21 6 0 -0.925808 0.741007 1.515674 22 1 0 0.002163 1.332637 1.699891 23 1 0 -1.682605 1.031195 2.273315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.333591 0.000000 3 H 3.229032 1.087432 0.000000 4 C 2.330260 1.462131 2.102613 0.000000 5 H 3.228046 2.113431 2.231077 1.086673 0.000000 6 C 1.393654 2.315796 3.236542 1.487985 2.383910 7 C 1.392750 1.490403 2.388719 2.315631 3.242125 8 O 2.205713 3.514269 4.432990 2.516080 3.235803 9 O 2.205696 2.514748 3.236487 3.515975 4.437700 10 C 3.935188 3.078130 3.738485 2.327657 2.787966 11 C 4.813506 3.276323 3.571919 2.858769 2.973539 12 C 4.756367 2.842446 3.000087 3.130537 3.408620 13 C 3.805603 2.225973 2.757070 2.845202 3.518577 14 H 4.426417 3.891634 4.510968 2.798699 3.029790 15 H 5.726064 4.161166 4.286216 3.598885 3.421897 16 H 5.632540 3.516631 3.373195 3.991948 4.101274 17 H 4.217701 2.571329 2.879485 3.607114 4.247980 18 C 3.660026 3.431844 4.345218 2.981670 3.800550 19 H 3.234248 3.687088 4.684470 2.988139 3.846827 20 H 4.719616 4.471543 5.333032 4.040547 4.774292 21 C 3.567192 2.955997 3.819928 3.273071 4.192218 22 H 3.061015 2.907993 3.832211 3.483611 4.502567 23 H 4.624465 3.988963 4.761662 4.331953 5.194166 6 7 8 9 10 6 C 0.000000 7 C 2.150900 0.000000 8 O 1.217469 3.214680 0.000000 9 O 3.219778 1.216770 4.123524 0.000000 10 C 2.828724 3.746463 3.179601 4.663841 0.000000 11 C 3.848159 4.319244 4.422643 5.196012 1.387317 12 C 4.174502 3.869604 5.004992 4.517807 2.354263 13 C 3.511668 2.788885 4.389211 3.256943 2.461439 14 H 3.122769 4.535723 3.123864 5.529332 1.115990 15 H 4.660679 5.313091 5.137164 6.238649 2.187176 16 H 5.150946 4.622719 6.043156 5.165047 3.388395 17 H 4.252973 2.955851 5.223407 3.070409 3.577663 18 C 2.820683 3.503959 2.965297 4.146007 1.485367 19 H 2.320397 3.507412 2.068646 4.200326 2.078085 20 H 3.887275 4.540004 3.852471 5.053547 2.131375 21 C 3.300053 2.838761 3.870944 3.109162 2.512425 22 H 3.236948 2.262563 3.866211 2.185462 3.375943 23 H 4.365058 3.867616 4.812493 3.931924 3.170125 11 12 13 14 15 11 C 0.000000 12 C 1.464562 0.000000 13 C 2.349643 1.388854 0.000000 14 H 2.059216 3.334248 3.574946 0.000000 15 H 1.086624 2.268849 3.383952 2.383917 0.000000 16 H 2.271333 1.086139 2.189457 4.291423 2.712825 17 H 3.330253 2.057200 1.118053 4.689240 4.286636 18 C 2.621414 3.051972 2.507675 2.125587 3.519286 19 H 3.425207 3.991067 3.366515 2.292033 4.241003 20 H 3.031570 3.527933 3.163540 2.532542 3.760037 21 C 3.052638 2.624968 1.485950 3.510538 4.112190 22 H 3.997145 3.437217 2.088743 4.322474 5.080042 23 H 3.530083 3.030382 2.129109 4.108944 4.493275 16 17 18 19 20 16 H 0.000000 17 H 2.380416 0.000000 18 C 4.111648 3.506786 0.000000 19 H 5.073893 4.317520 1.116266 0.000000 20 H 4.491853 4.098401 1.109323 1.813100 0.000000 21 C 3.522495 2.123141 1.662921 2.447562 2.220163 22 H 4.252190 2.303573 2.447869 2.853890 3.099975 23 H 3.758326 2.519009 2.225225 3.109360 2.230773 21 22 23 21 C 0.000000 22 H 1.115837 0.000000 23 H 1.109492 1.805028 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 8 0 -2.280276 0.182768 -0.155208 2 6 0 -0.453963 -0.823241 -1.203147 3 1 0 -0.215661 -1.281921 -2.159879 4 6 0 -0.289971 0.627490 -1.282603 5 1 0 0.038064 0.931800 -2.272880 6 6 0 -1.278971 1.141713 -0.296929 7 6 0 -1.532034 -0.991463 -0.187880 8 8 0 -1.475392 2.185846 0.297575 9 8 0 -1.968473 -1.903618 0.488893 10 6 0 1.525222 1.158038 0.074445 11 6 0 2.496732 0.492724 -0.659158 12 6 0 2.317044 -0.958859 -0.584583 13 6 0 1.214987 -1.280696 0.196958 14 1 0 1.626816 2.261007 -0.061838 15 1 0 3.289424 0.993992 -1.207905 16 1 0 2.950595 -1.694160 -1.072071 17 1 0 1.048026 -2.386083 0.180069 18 6 0 0.947454 0.893743 1.417072 19 1 0 0.095312 1.608302 1.513562 20 1 0 1.701798 1.120592 2.198162 21 6 0 0.736920 -0.753637 1.501454 22 1 0 -0.263076 -1.218587 1.671516 23 1 0 1.421308 -1.089778 2.307429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686866 0.8503692 0.6957428 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 470.4457197405 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000991 -0.005441 -0.000449 Ang= -0.64 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) = 0.577357967714E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0012 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 8 0.000879828 0.000993288 0.028543579 2 6 -0.009809050 -0.074074663 0.014635681 3 1 -0.003433962 0.027197163 0.009824299 4 6 -0.006448057 0.062043109 0.014067037 5 1 -0.002476750 -0.025982707 0.009557014 6 6 0.009108414 -0.051156609 -0.039699810 7 6 0.009505549 0.051188596 -0.039234201 8 8 0.003131726 -0.013704811 0.002498897 9 8 -0.000202759 0.014086882 0.004634641 10 6 -0.021159401 -0.057354555 -0.005572511 11 6 0.013071307 0.069283844 0.019632010 12 6 0.012881827 -0.070850734 0.019694977 13 6 -0.020918876 0.070446641 -0.005049393 14 1 0.010728987 -0.001484407 -0.003800452 15 1 0.002477635 0.000297028 -0.008402203 16 1 0.002049267 -0.000363801 -0.007865197 17 1 0.008160427 0.002043871 -0.001951635 18 6 -0.002469964 0.071334082 -0.022780457 19 1 0.001343694 0.015379291 0.014169259 20 1 -0.003006423 -0.003095835 0.003871184 21 6 -0.003022869 -0.072452178 -0.022653303 22 1 0.002882972 -0.016138055 0.011951973 23 1 -0.003273523 0.002364560 0.003928610 ------------------------------------------------------------------- Cartesian Forces: Max 0.074074663 RMS 0.027987607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043101689 RMS 0.008153415 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 --- -0.08158 0.00486 0.00665 0.00692 0.01153 Eigenvalues --- 0.01419 0.01652 0.02065 0.02095 0.02242 Eigenvalues --- 0.02524 0.02764 0.03038 0.03132 0.03508 Eigenvalues --- 0.03626 0.04063 0.04075 0.04433 0.05163 Eigenvalues --- 0.05367 0.05593 0.05847 0.05988 0.06356 Eigenvalues --- 0.06961 0.07355 0.08335 0.08875 0.09173 Eigenvalues --- 0.10636 0.11308 0.12837 0.13839 0.15111 Eigenvalues --- 0.16000 0.16183 0.17658 0.18609 0.19650 Eigenvalues --- 0.20732 0.23577 0.24263 0.26483 0.27163 Eigenvalues --- 0.28040 0.29452 0.30188 0.32055 0.33344 Eigenvalues --- 0.33967 0.35819 0.35825 0.35885 0.35903 Eigenvalues --- 0.36021 0.36276 0.37070 0.37124 0.53060 Eigenvalues --- 0.58016 1.02433 1.040921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 R12 R13 1 0.53305 0.49649 0.20374 -0.17225 -0.13572 D55 D84 D86 R4 D74 1 -0.12157 0.11950 0.11820 -0.11624 0.11590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.12463 -0.00662 -0.01805 -0.08158 2 R2 0.12254 -0.00692 -0.00017 0.00486 3 R3 0.00504 -0.00418 0.00031 0.00665 4 R4 -0.06428 -0.11624 0.02036 0.00692 5 R5 -0.02106 -0.01861 0.00482 0.01153 6 R6 -0.03557 0.49649 -0.02497 0.01419 7 R7 0.00445 -0.00498 -0.02169 0.01652 8 R8 -0.02148 -0.02006 -0.03255 0.02065 9 R9 -0.03604 0.53305 -0.00529 0.02095 10 R10 0.01328 -0.00809 0.00465 0.02242 11 R11 0.01572 -0.00980 -0.04378 0.02524 12 R12 0.07361 -0.17225 -0.00885 0.02764 13 R13 0.08563 -0.13572 -0.00016 0.03038 14 R14 -0.05997 -0.07219 0.01398 0.03132 15 R15 0.02797 0.00148 0.00876 0.03508 16 R16 -0.05214 -0.00091 0.02146 0.03626 17 R17 -0.48296 0.20374 0.00133 0.04063 18 R18 0.01186 0.01114 0.00619 0.04075 19 R19 -0.05949 -0.07003 -0.02482 0.04433 20 R20 0.01149 0.01086 -0.00149 0.05163 21 R21 0.02957 -0.00053 -0.00416 0.05367 22 R22 -0.05114 -0.00251 0.00807 0.05593 23 R23 0.02961 0.00612 -0.01087 0.05847 24 R24 0.02157 0.00737 -0.00314 0.05988 25 R25 -0.35190 0.01234 0.00021 0.06356 26 R26 0.02810 0.00845 -0.00562 0.06961 27 R27 0.02169 0.00790 -0.00105 0.07355 28 A1 0.08065 -0.05698 0.01210 0.08335 29 A2 0.05754 0.01404 0.00397 0.08875 30 A3 -0.10565 0.05934 -0.00427 0.09173 31 A4 -0.05030 -0.02467 -0.02643 0.10636 32 A5 0.07435 0.00200 0.01226 0.11308 33 A6 0.01622 -0.01321 0.01148 0.12837 34 A7 0.02430 -0.07366 0.00377 0.13839 35 A8 0.06391 0.01692 -0.02714 0.15111 36 A9 0.07168 0.00508 0.00000 0.16000 37 A10 -0.01745 0.01397 0.00039 0.16183 38 A11 -0.10532 0.05068 0.00500 0.17658 39 A12 -0.04948 -0.03610 0.01403 0.18609 40 A13 0.02190 -0.07951 0.00006 0.19650 41 A14 -0.06937 -0.01117 -0.00259 0.20732 42 A15 0.03214 -0.01986 0.00224 0.23577 43 A16 0.05265 0.03160 0.01892 0.24263 44 A17 -0.07025 -0.01031 -0.02300 0.26483 45 A18 0.03668 -0.01943 -0.00133 0.27163 46 A19 0.05023 0.03037 -0.02478 0.28040 47 A20 -0.04273 0.09454 0.00005 0.29452 48 A21 -0.02318 0.06967 -0.01100 0.30188 49 A22 -0.00473 -0.03886 -0.00001 0.32055 50 A23 -0.03523 -0.02081 -0.01941 0.33344 51 A24 -0.01959 -0.05767 0.00288 0.33967 52 A25 0.09681 0.01480 0.00472 0.35819 53 A26 -0.12284 0.04860 0.00038 0.35825 54 A27 0.06238 0.00945 0.00008 0.35885 55 A28 0.09177 -0.00658 0.00018 0.35903 56 A29 -0.01687 0.00950 -0.00004 0.36021 57 A30 -0.07461 -0.00278 0.00992 0.36276 58 A31 0.08804 -0.00904 0.00004 0.37070 59 A32 -0.07234 -0.00181 -0.00129 0.37124 60 A33 -0.01583 0.01079 0.00114 0.53060 61 A34 0.00145 -0.02872 0.02943 0.58016 62 A35 -0.01081 -0.05051 0.00490 1.02433 63 A36 -0.01654 -0.04781 0.00825 1.04092 64 A37 0.09346 0.01537 0.000001000.00000 65 A38 -0.12202 0.05069 0.000001000.00000 66 A39 0.06167 0.00869 0.000001000.00000 67 A40 -0.04481 -0.02839 0.000001000.00000 68 A41 0.01032 -0.01152 0.000001000.00000 69 A42 0.05502 0.02151 0.000001000.00000 70 A43 0.00982 0.02009 0.000001000.00000 71 A44 0.02552 -0.00421 0.000001000.00000 72 A45 -0.05288 0.00102 0.000001000.00000 73 A46 0.03858 0.06199 0.000001000.00000 74 A47 0.05371 0.01658 0.000001000.00000 75 A48 -0.03935 -0.02795 0.000001000.00000 76 A49 0.00809 -0.00860 0.000001000.00000 77 A50 0.02335 0.00671 0.000001000.00000 78 A51 -0.05058 0.00231 0.000001000.00000 79 A52 0.00674 0.00942 0.000001000.00000 80 A53 0.01311 0.08216 0.000001000.00000 81 D1 -0.10361 0.07188 0.000001000.00000 82 D2 0.02350 0.07885 0.000001000.00000 83 D3 0.10639 -0.07440 0.000001000.00000 84 D4 -0.01631 -0.08138 0.000001000.00000 85 D5 -0.00429 -0.00061 0.000001000.00000 86 D6 -0.00936 0.10644 0.000001000.00000 87 D7 0.03285 0.02621 0.000001000.00000 88 D8 0.00937 -0.10969 0.000001000.00000 89 D9 0.00430 -0.00264 0.000001000.00000 90 D10 0.04650 -0.08286 0.000001000.00000 91 D11 -0.03423 -0.02969 0.000001000.00000 92 D12 -0.03931 0.07736 0.000001000.00000 93 D13 0.00290 -0.00287 0.000001000.00000 94 D14 -0.16937 -0.06082 0.000001000.00000 95 D15 -0.01319 -0.05768 0.000001000.00000 96 D16 -0.07568 0.05912 0.000001000.00000 97 D17 0.08049 0.06227 0.000001000.00000 98 D18 -0.04252 0.02676 0.000001000.00000 99 D19 0.11366 0.02991 0.000001000.00000 100 D20 0.14743 -0.01458 0.000001000.00000 101 D21 0.05333 -0.01342 0.000001000.00000 102 D22 -0.00501 0.00073 0.000001000.00000 103 D23 0.09350 -0.01660 0.000001000.00000 104 D24 -0.00061 -0.01543 0.000001000.00000 105 D25 -0.05895 -0.00128 0.000001000.00000 106 D26 0.01095 -0.00330 0.000001000.00000 107 D27 -0.08316 -0.00214 0.000001000.00000 108 D28 -0.14150 0.01201 0.000001000.00000 109 D29 0.06978 -0.05436 0.000001000.00000 110 D30 -0.09313 -0.05798 0.000001000.00000 111 D31 0.17186 0.06960 0.000001000.00000 112 D32 0.00895 0.06598 0.000001000.00000 113 D33 0.07254 -0.04823 0.000001000.00000 114 D34 -0.09037 -0.05185 0.000001000.00000 115 D35 -0.09624 0.02214 0.000001000.00000 116 D36 -0.00407 0.02093 0.000001000.00000 117 D37 0.04576 0.00608 0.000001000.00000 118 D38 -0.13831 0.01363 0.000001000.00000 119 D39 -0.04614 0.01242 0.000001000.00000 120 D40 0.00369 -0.00243 0.000001000.00000 121 D41 -0.01627 0.00403 0.000001000.00000 122 D42 0.07590 0.00282 0.000001000.00000 123 D43 0.12572 -0.01203 0.000001000.00000 124 D44 -0.09421 0.01865 0.000001000.00000 125 D45 0.07202 0.02324 0.000001000.00000 126 D46 0.08391 0.00152 0.000001000.00000 127 D47 -0.07423 -0.00269 0.000001000.00000 128 D48 0.01573 -0.08178 0.000001000.00000 129 D49 -0.03428 0.04769 0.000001000.00000 130 D50 0.01119 -0.00717 0.000001000.00000 131 D51 -0.02521 -0.02392 0.000001000.00000 132 D52 0.02784 0.02842 0.000001000.00000 133 D53 -0.00856 0.01167 0.000001000.00000 134 D54 -0.08111 -0.10482 0.000001000.00000 135 D55 -0.11751 -0.12157 0.000001000.00000 136 D56 -0.03506 0.01265 0.000001000.00000 137 D57 -0.02740 0.01009 0.000001000.00000 138 D58 0.00138 0.00335 0.000001000.00000 139 D59 0.05560 0.10169 0.000001000.00000 140 D60 0.06326 0.09914 0.000001000.00000 141 D61 0.09205 0.09239 0.000001000.00000 142 D62 -0.06296 -0.03136 0.000001000.00000 143 D63 -0.05530 -0.03391 0.000001000.00000 144 D64 -0.02652 -0.04066 0.000001000.00000 145 D65 0.00331 0.00167 0.000001000.00000 146 D66 -0.03944 -0.01856 0.000001000.00000 147 D67 0.04053 0.01871 0.000001000.00000 148 D68 -0.00221 -0.00152 0.000001000.00000 149 D69 -0.03850 0.02736 0.000001000.00000 150 D70 -0.02564 -0.03533 0.000001000.00000 151 D71 0.07652 0.09595 0.000001000.00000 152 D72 0.00373 0.04732 0.000001000.00000 153 D73 0.01659 -0.01537 0.000001000.00000 154 D74 0.11875 0.11590 0.000001000.00000 155 D75 0.02100 -0.02179 0.000001000.00000 156 D76 0.05819 -0.02058 0.000001000.00000 157 D77 0.04897 -0.02883 0.000001000.00000 158 D78 -0.09109 -0.08240 0.000001000.00000 159 D79 -0.05390 -0.08119 0.000001000.00000 160 D80 -0.06312 -0.08944 0.000001000.00000 161 D81 0.02026 0.04917 0.000001000.00000 162 D82 0.05745 0.05038 0.000001000.00000 163 D83 0.04824 0.04213 0.000001000.00000 164 D84 -0.00683 0.11950 0.000001000.00000 165 D85 -0.01385 0.10076 0.000001000.00000 166 D86 -0.05946 0.11820 0.000001000.00000 167 D87 0.00016 -0.00308 0.000001000.00000 168 D88 -0.01036 0.01571 0.000001000.00000 169 D89 0.01032 -0.00463 0.000001000.00000 170 D90 0.00534 -0.02567 0.000001000.00000 171 D91 -0.00518 -0.00688 0.000001000.00000 172 D92 0.01550 -0.02722 0.000001000.00000 173 D93 -0.01167 0.00024 0.000001000.00000 174 D94 -0.02219 0.01903 0.000001000.00000 175 D95 -0.00150 -0.00131 0.000001000.00000 176 D96 0.01166 -0.07717 0.000001000.00000 177 D97 0.06652 -0.07482 0.000001000.00000 178 D98 0.01946 -0.05722 0.000001000.00000 RFO step: Lambda0=3.814904643D-03 Lambda=-7.85356130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.02381818 RMS(Int)= 0.00161382 Iteration 2 RMS(Cart)= 0.00151707 RMS(Int)= 0.00077850 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00077849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.02044 0.00000 0.02597 0.02574 2.65936 R2 2.63192 0.02029 0.00000 0.02484 0.02449 2.65641 R3 2.05495 0.00127 0.00000 0.00394 0.00394 2.05889 R4 2.76303 -0.00574 0.00000 -0.04105 -0.04089 2.72214 R5 2.81645 -0.00017 0.00000 0.00392 0.00390 2.82035 R6 4.20648 -0.00751 0.00000 0.04872 0.04929 4.25577 R7 2.05352 0.00126 0.00000 0.00391 0.00391 2.05743 R8 2.81188 0.00004 0.00000 0.00492 0.00487 2.81675 R9 4.39863 -0.00825 0.00000 0.05150 0.05173 4.45036 R10 2.30068 0.00582 0.00000 0.00233 0.00212 2.30280 R11 2.29936 0.00558 0.00000 0.00239 0.00226 2.30162 R12 3.90917 0.01118 0.00000 0.02846 0.02812 3.93730 R13 4.12992 0.01140 0.00000 0.03137 0.03084 4.16077 R14 2.62165 -0.00750 0.00000 -0.00478 -0.00485 2.61679 R15 2.10892 0.00211 0.00000 -0.00359 -0.00359 2.10533 R16 2.80694 -0.00270 0.00000 0.00975 0.01005 2.81699 R17 2.76762 -0.04151 0.00000 -0.03371 -0.03372 2.73391 R18 2.05342 0.00250 0.00000 0.00879 0.00879 2.06221 R19 2.62455 -0.00742 0.00000 -0.00559 -0.00552 2.61904 R20 2.05251 0.00249 0.00000 0.00882 0.00882 2.06133 R21 2.11281 0.00241 0.00000 -0.00336 -0.00336 2.10945 R22 2.80804 -0.00288 0.00000 0.00909 0.00955 2.81759 R23 2.10944 0.00522 0.00000 0.00971 0.00965 2.11908 R24 2.09632 0.00548 0.00000 0.01470 0.01470 2.11102 R25 3.14246 -0.04310 0.00000 -0.16828 -0.16806 2.97441 R26 2.10863 0.00545 0.00000 0.00958 0.00936 2.11798 R27 2.09664 0.00553 0.00000 0.01497 0.01497 2.11161 A1 1.76373 0.00495 0.00000 0.02203 0.02254 1.78628 A2 1.92423 0.00675 0.00000 0.05320 0.05440 1.97863 A3 2.36063 -0.01247 0.00000 -0.04500 -0.04736 2.31326 A4 1.87800 -0.00545 0.00000 -0.04609 -0.04817 1.82983 A5 1.80302 0.00826 0.00000 0.02108 0.02119 1.82421 A6 1.72540 0.00265 0.00000 0.02292 0.02310 1.74850 A7 1.66159 0.00255 0.00000 -0.00024 -0.00144 1.66015 A8 1.94039 0.00722 0.00000 0.05400 0.05498 1.99537 A9 1.80528 0.00835 0.00000 0.02096 0.02103 1.82631 A10 1.85661 -0.00116 0.00000 0.01058 0.01071 1.86732 A11 2.35678 -0.01272 0.00000 -0.04692 -0.04894 2.30785 A12 1.80498 -0.00524 0.00000 -0.04930 -0.05084 1.75414 A13 1.62418 0.00234 0.00000 0.00213 0.00126 1.62543 A14 1.88295 -0.00710 0.00000 -0.01487 -0.01567 1.86728 A15 2.00925 0.00134 0.00000 -0.00161 -0.00224 2.00701 A16 2.38486 0.00704 0.00000 0.02304 0.02267 2.40753 A17 1.88539 -0.00690 0.00000 -0.01466 -0.01544 1.86995 A18 2.01118 0.00163 0.00000 0.00043 -0.00019 2.01099 A19 2.37887 0.00664 0.00000 0.02128 0.02103 2.39990 A20 1.49582 -0.00900 0.00000 -0.01182 -0.01272 1.48310 A21 1.35524 -0.00576 0.00000 -0.00310 -0.00417 1.35107 A22 1.69966 0.00142 0.00000 -0.01393 -0.01718 1.68247 A23 1.79781 -0.00288 0.00000 -0.01592 -0.01523 1.78259 A24 1.75493 -0.00279 0.00000 -0.02940 -0.03065 1.72428 A25 1.92373 0.00974 0.00000 0.05362 0.05394 1.97766 A26 2.29834 -0.01558 0.00000 -0.06052 -0.06169 2.23665 A27 1.89827 0.00851 0.00000 0.04458 0.04459 1.94286 A28 1.94172 0.00908 0.00000 0.03275 0.03358 1.97530 A29 2.16116 -0.00231 0.00000 -0.01319 -0.01377 2.14739 A30 2.18027 -0.00675 0.00000 -0.01935 -0.01992 2.16035 A31 1.93444 0.00882 0.00000 0.03195 0.03291 1.96735 A32 2.18532 -0.00665 0.00000 -0.01949 -0.02016 2.16516 A33 2.16342 -0.00217 0.00000 -0.01255 -0.01324 2.15019 A34 1.76539 0.00169 0.00000 -0.01369 -0.01739 1.74800 A35 1.65260 0.00020 0.00000 -0.00475 -0.00412 1.64848 A36 1.81117 -0.00245 0.00000 -0.02568 -0.02745 1.78372 A37 1.91675 0.00957 0.00000 0.05437 0.05464 1.97140 A38 2.30111 -0.01527 0.00000 -0.05970 -0.06111 2.24000 A39 1.89220 0.00820 0.00000 0.04445 0.04471 1.93691 A40 1.83503 -0.00523 0.00000 -0.02281 -0.02321 1.81182 A41 1.91300 0.00002 0.00000 -0.01258 -0.01323 1.89977 A42 1.84563 0.00778 0.00000 0.05214 0.05284 1.89846 A43 1.90428 -0.00037 0.00000 -0.00853 -0.00883 1.89546 A44 2.13308 0.00200 0.00000 -0.00548 -0.00545 2.12762 A45 1.82652 -0.00394 0.00000 -0.00251 -0.00268 1.82384 A46 2.35681 0.00535 0.00000 0.01843 0.01850 2.37531 A47 1.84014 0.00759 0.00000 0.05295 0.05367 1.89381 A48 1.84869 -0.00474 0.00000 -0.02078 -0.02115 1.82754 A49 1.90902 -0.00023 0.00000 -0.01428 -0.01489 1.89413 A50 2.13410 0.00169 0.00000 -0.00745 -0.00754 2.12656 A51 1.83268 -0.00376 0.00000 -0.00208 -0.00223 1.83046 A52 1.89215 -0.00042 0.00000 -0.00868 -0.00900 1.88315 A53 2.41503 0.00200 0.00000 0.00588 0.00584 2.42087 D1 0.68576 -0.00988 0.00000 -0.04180 -0.04189 0.64387 D2 -2.55446 0.00087 0.00000 0.01240 0.01095 -2.54351 D3 -0.67953 0.00991 0.00000 0.04097 0.04115 -0.63838 D4 2.57349 -0.00033 0.00000 -0.01104 -0.00975 2.56374 D5 -0.00558 -0.00035 0.00000 -0.00123 -0.00146 -0.00704 D6 2.62582 -0.00193 0.00000 0.01326 0.01472 2.64054 D7 -1.95885 0.00300 0.00000 0.02536 0.02628 -1.93257 D8 -2.62183 0.00189 0.00000 -0.01510 -0.01673 -2.63856 D9 0.00957 0.00031 0.00000 -0.00061 -0.00055 0.00902 D10 1.70809 0.00524 0.00000 0.01149 0.01101 1.71910 D11 1.95903 -0.00302 0.00000 -0.02477 -0.02582 1.93320 D12 -1.69276 -0.00460 0.00000 -0.01028 -0.00964 -1.70240 D13 0.00576 0.00033 0.00000 0.00182 0.00192 0.00768 D14 -1.99287 -0.01621 0.00000 -0.10595 -0.10436 -2.09723 D15 1.00261 -0.00365 0.00000 -0.04079 -0.03935 0.96327 D16 0.41671 -0.00614 0.00000 -0.02601 -0.02626 0.39045 D17 -2.87100 0.00642 0.00000 0.03915 0.03876 -2.83224 D18 2.16892 -0.00161 0.00000 0.00055 0.00035 2.16928 D19 -1.11878 0.01095 0.00000 0.06571 0.06537 -1.05341 D20 0.83207 0.01680 0.00000 0.08823 0.08775 0.91981 D21 -1.11015 0.00659 0.00000 0.03551 0.03527 -1.07488 D22 -3.03471 -0.00160 0.00000 -0.00498 -0.00530 -3.04002 D23 -1.16882 0.01001 0.00000 0.03489 0.03480 -1.13402 D24 -3.11103 -0.00020 0.00000 -0.01783 -0.01768 -3.12871 D25 1.24759 -0.00839 0.00000 -0.05831 -0.05825 1.18934 D26 -2.99030 0.00075 0.00000 0.01034 0.01019 -2.98011 D27 1.35067 -0.00946 0.00000 -0.04238 -0.04228 1.30838 D28 -0.57390 -0.01765 0.00000 -0.08286 -0.08286 -0.65675 D29 -0.43306 0.00581 0.00000 0.02763 0.02774 -0.40532 D30 2.83876 -0.00752 0.00000 -0.04081 -0.04052 2.79824 D31 2.00832 0.01652 0.00000 0.10666 0.10490 2.11322 D32 -1.00304 0.00319 0.00000 0.03822 0.03664 -0.96640 D33 -2.31175 0.00528 0.00000 0.01332 0.01334 -2.29841 D34 0.96007 -0.00805 0.00000 -0.05512 -0.05492 0.90515 D35 1.13137 -0.01045 0.00000 -0.03463 -0.03427 1.09710 D36 3.10024 -0.00044 0.00000 0.01383 0.01373 3.11397 D37 -1.22363 0.00688 0.00000 0.04716 0.04715 -1.17648 D38 -0.91425 -0.01570 0.00000 -0.07739 -0.07697 -0.99122 D39 1.05462 -0.00569 0.00000 -0.02893 -0.02897 1.02565 D40 3.01394 0.00163 0.00000 0.00440 0.00445 3.01839 D41 2.96334 -0.00108 0.00000 -0.01051 -0.01021 2.95313 D42 -1.35097 0.00893 0.00000 0.03795 0.03779 -1.31319 D43 0.60834 0.01625 0.00000 0.07128 0.07121 0.67955 D44 1.93956 -0.00858 0.00000 -0.04305 -0.04296 1.89660 D45 -1.33895 0.00504 0.00000 0.02840 0.02857 -1.31038 D46 -1.83815 0.00698 0.00000 0.04215 0.04207 -1.79608 D47 1.45710 -0.00577 0.00000 -0.02566 -0.02590 1.43119 D48 0.35246 0.00453 0.00000 0.01735 0.01772 0.37018 D49 -0.53362 -0.00532 0.00000 -0.03046 -0.03079 -0.56441 D50 -1.19585 0.00259 0.00000 0.01449 0.01325 -1.18260 D51 1.95407 -0.00033 0.00000 -0.01203 -0.01314 1.94092 D52 -3.06045 0.00274 0.00000 0.02457 0.02466 -3.03579 D53 0.08947 -0.00018 0.00000 -0.00195 -0.00174 0.08774 D54 0.74600 -0.00753 0.00000 -0.07078 -0.07014 0.67586 D55 -2.38726 -0.01045 0.00000 -0.09730 -0.09654 -2.48380 D56 -1.08053 -0.00477 0.00000 -0.02881 -0.02794 -1.10847 D57 -3.12523 -0.00152 0.00000 -0.00043 0.00035 -3.12488 D58 1.19799 -0.00088 0.00000 -0.01798 -0.01703 1.18096 D59 -2.99918 0.00415 0.00000 0.05256 0.05179 -2.94739 D60 1.23931 0.00739 0.00000 0.08094 0.08008 1.31939 D61 -0.72066 0.00804 0.00000 0.06340 0.06270 -0.65796 D62 0.80026 -0.00651 0.00000 -0.04497 -0.04507 0.75519 D63 -1.24444 -0.00327 0.00000 -0.01660 -0.01677 -1.26121 D64 3.07878 -0.00262 0.00000 -0.03414 -0.03415 3.04463 D65 0.00551 0.00012 0.00000 0.00133 0.00138 0.00689 D66 -3.13921 -0.00317 0.00000 -0.02855 -0.02825 3.11572 D67 3.13867 0.00310 0.00000 0.02824 0.02804 -3.11648 D68 -0.00606 -0.00019 0.00000 -0.00164 -0.00159 -0.00765 D69 1.33692 -0.00572 0.00000 -0.02914 -0.02774 1.30918 D70 3.06798 -0.00236 0.00000 -0.02575 -0.02582 3.04215 D71 -0.76002 0.00753 0.00000 0.07073 0.07006 -0.68996 D72 -1.80158 -0.00246 0.00000 0.00032 0.00161 -1.79997 D73 -0.07053 0.00090 0.00000 0.00370 0.00352 -0.06700 D74 2.38466 0.01078 0.00000 0.10019 0.09941 2.48407 D75 -1.35121 0.00365 0.00000 0.03138 0.03034 -1.32088 D76 0.93351 0.00747 0.00000 0.04231 0.04137 0.97488 D77 2.96941 0.00433 0.00000 0.01392 0.01307 2.98248 D78 0.72795 -0.00848 0.00000 -0.06626 -0.06547 0.66248 D79 3.01267 -0.00466 0.00000 -0.05532 -0.05444 2.95823 D80 -1.23461 -0.00780 0.00000 -0.08371 -0.08274 -1.31735 D81 -3.09313 0.00185 0.00000 0.03275 0.03273 -3.06040 D82 -0.80841 0.00567 0.00000 0.04368 0.04376 -0.76465 D83 1.22750 0.00253 0.00000 0.01529 0.01546 1.24296 D84 0.80977 -0.00330 0.00000 0.00832 0.00869 0.81846 D85 2.86040 -0.00624 0.00000 -0.02258 -0.02249 2.83791 D86 -1.28784 -0.01063 0.00000 -0.03883 -0.03899 -1.32683 D87 0.00029 0.00024 0.00000 0.00167 0.00161 0.00189 D88 -2.10678 -0.00125 0.00000 -0.01221 -0.01262 -2.11941 D89 2.01599 0.00161 0.00000 0.00743 0.00741 2.02340 D90 2.09285 0.00138 0.00000 0.01306 0.01339 2.10623 D91 -0.01423 -0.00011 0.00000 -0.00082 -0.00084 -0.01507 D92 -2.17464 0.00275 0.00000 0.01882 0.01920 -2.15545 D93 -2.01953 -0.00136 0.00000 -0.00532 -0.00536 -2.02488 D94 2.15659 -0.00285 0.00000 -0.01921 -0.01959 2.13700 D95 -0.00383 0.00001 0.00000 0.00044 0.00045 -0.00338 D96 -0.56299 0.00277 0.00000 -0.00227 -0.00260 -0.56559 D97 1.54003 0.01013 0.00000 0.04662 0.04680 1.58683 D98 -2.61024 0.00571 0.00000 0.02946 0.02939 -2.58085 Item Value Threshold Converged? Maximum Force 0.043102 0.000450 NO RMS Force 0.008153 0.000300 NO Maximum Displacement 0.095519 0.001800 NO RMS Displacement 0.024171 0.001200 NO Predicted change in Energy=-4.073695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.258360 0.098651 0.040942 2 6 0 0.375367 0.803731 -1.141120 3 1 0 0.108644 1.235977 -2.105005 4 6 0 0.393471 -0.636638 -1.146248 5 1 0 0.133192 -1.085027 -2.103623 6 6 0 1.397287 -1.004484 -0.107589 7 6 0 1.380929 1.186891 -0.106958 8 8 0 1.683196 -1.975777 0.570501 9 8 0 1.660021 2.171972 0.552708 10 6 0 -1.422767 -1.352345 0.171023 11 6 0 -2.415501 -0.806669 -0.625370 12 6 0 -2.416949 0.640048 -0.622300 13 6 0 -1.415605 1.174671 0.172874 14 1 0 -1.350151 -2.460927 0.087515 15 1 0 -3.111391 -1.412867 -1.207730 16 1 0 -3.107065 1.251427 -1.205241 17 1 0 -1.348257 2.286479 0.099285 18 6 0 -0.942358 -0.876333 1.499467 19 1 0 -0.009587 -1.473097 1.676344 20 1 0 -1.695625 -1.153883 2.276302 21 6 0 -0.935796 0.697639 1.501530 22 1 0 -0.000743 1.284818 1.694055 23 1 0 -1.688226 0.986662 2.275436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.332396 0.000000 3 H 3.243436 1.089520 0.000000 4 C 2.329782 1.440492 2.122976 0.000000 5 H 3.242930 2.133651 2.321134 1.088744 0.000000 6 C 1.407273 2.319945 3.266487 1.490560 2.364017 7 C 1.405712 1.492467 2.369243 2.319581 3.271870 8 O 2.216868 3.516493 4.466868 2.530595 3.216658 9 O 2.217786 2.528136 3.216566 3.518365 4.471615 10 C 3.958916 3.098979 3.771596 2.355029 2.768842 11 C 4.807136 3.263178 3.568337 2.861914 2.959485 12 C 4.753054 2.844819 2.988673 3.130960 3.416639 13 C 3.830567 2.252056 2.741500 2.879875 3.561944 14 H 4.424361 3.891651 4.538979 2.808989 2.982365 15 H 5.716476 4.132218 4.264985 3.590316 3.381926 16 H 5.627579 3.511677 3.339250 3.977690 4.094554 17 H 4.218730 2.589986 2.843415 3.623477 4.291218 18 C 3.649998 3.395837 4.307978 2.973500 3.765982 19 H 3.207572 3.642833 4.653134 2.971388 3.802517 20 H 4.711653 4.449722 5.306851 4.042983 4.746900 21 C 3.562968 2.951948 3.793119 3.249304 4.161462 22 H 3.040283 2.900193 3.800948 3.451771 4.478444 23 H 4.621371 3.995589 4.741219 4.321630 5.175483 6 7 8 9 10 6 C 0.000000 7 C 2.191437 0.000000 8 O 1.218590 3.248506 0.000000 9 O 3.254980 1.217964 4.147852 0.000000 10 C 2.855055 3.792850 3.193001 4.697880 0.000000 11 C 3.852867 4.319250 4.426764 5.183633 1.384748 12 C 4.185429 3.871498 5.007645 4.511000 2.363766 13 C 3.569277 2.810526 4.436890 3.255512 2.527027 14 H 3.115720 4.561053 3.109637 5.544483 1.114092 15 H 4.658891 5.305788 5.144612 6.222265 2.180842 16 H 5.155886 4.620875 6.042739 5.163612 3.392726 17 H 4.290833 2.949591 5.251531 3.044411 3.640294 18 C 2.841301 3.497879 2.994209 4.118361 1.490685 19 H 2.319765 3.491309 2.083528 4.163734 2.068247 20 H 3.907859 4.541402 3.873202 5.029159 2.132144 21 C 3.306020 2.862484 3.856564 3.132441 2.491952 22 H 3.231302 2.272060 3.837903 2.201784 3.361013 23 H 4.377655 3.890451 4.800972 3.947595 3.157527 11 12 13 14 15 11 C 0.000000 12 C 1.446720 0.000000 13 C 2.358536 1.385935 0.000000 14 H 2.092785 3.355285 3.637189 0.000000 15 H 1.091275 2.244868 3.387788 2.424470 0.000000 16 H 2.247280 1.090809 2.183147 4.305756 2.664298 17 H 3.351373 2.091297 1.116275 4.747421 4.301405 18 C 2.586491 2.995951 2.488057 2.161213 3.510197 19 H 3.395649 3.942656 3.353800 2.301585 4.235881 20 H 3.009731 3.484306 3.150394 2.572645 3.769608 21 C 2.996026 2.589939 1.491007 3.485351 4.065407 22 H 3.947798 3.408707 2.080374 4.293306 5.037260 23 H 3.487068 3.007999 2.128482 4.097214 4.462688 16 17 18 19 20 16 H 0.000000 17 H 2.422091 0.000000 18 C 4.065558 3.482620 0.000000 19 H 5.031990 4.291103 1.121371 0.000000 20 H 4.460809 4.086093 1.117102 1.817847 0.000000 21 C 3.513929 2.158895 1.573987 2.366541 2.146100 22 H 4.249267 2.315688 2.365391 2.757985 3.026366 23 H 3.768066 2.557486 2.151557 3.037623 2.140558 21 22 23 21 C 0.000000 22 H 1.120789 0.000000 23 H 1.117415 1.809557 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 8 0 -2.284618 0.173749 -0.138747 2 6 0 -0.456800 -0.803754 -1.208157 3 1 0 -0.208610 -1.312207 -2.139248 4 6 0 -0.304909 0.626886 -1.280369 5 1 0 0.040390 0.993072 -2.245792 6 6 0 -1.294842 1.160689 -0.302178 7 6 0 -1.536773 -1.014952 -0.199935 8 8 0 -1.488368 2.191627 0.318044 9 8 0 -1.953335 -1.926398 0.492292 10 6 0 1.534798 1.192925 0.076554 11 6 0 2.484135 0.496260 -0.652104 12 6 0 2.315041 -0.938850 -0.582343 13 6 0 1.229944 -1.312872 0.194501 14 1 0 1.596305 2.296797 -0.060860 15 1 0 3.266934 0.987458 -1.232476 16 1 0 2.948701 -1.654811 -1.107452 17 1 0 1.034766 -2.411666 0.169478 18 6 0 0.954540 0.843627 1.404498 19 1 0 0.092846 1.552680 1.514956 20 1 0 1.707039 1.070919 2.198224 21 6 0 0.762542 -0.716839 1.478784 22 1 0 -0.241443 -1.181163 1.659299 23 1 0 1.447573 -1.051621 2.295649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655103 0.8504826 0.6925638 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 470.2191399904 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002522 -0.002098 -0.002193 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.190328168819E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0004 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 8 -0.008260918 0.000735419 0.025007405 2 6 -0.002268634 -0.059182018 0.008055134 3 1 -0.004184045 0.021661896 0.010786647 4 6 0.000227067 0.048874177 0.008445242 5 1 -0.003418681 -0.020451640 0.010472766 6 6 0.010670592 -0.029853630 -0.029875445 7 6 0.011106756 0.030684693 -0.029658443 8 8 0.002408029 -0.008958396 -0.003157875 9 8 -0.000644579 0.008901180 -0.000922331 10 6 -0.024577114 -0.040452208 -0.003296720 11 6 0.013287899 0.041745771 0.016784886 12 6 0.013498352 -0.043510689 0.016720074 13 6 -0.024594902 0.051922912 -0.002204934 14 1 0.008308662 0.001737042 -0.002477693 15 1 0.003214215 0.001139418 -0.006714823 16 1 0.002745046 -0.001179021 -0.006141645 17 1 0.006247567 -0.001463532 -0.000989391 18 6 -0.001554047 0.035672331 -0.020948823 19 1 0.000355234 0.015269359 0.014339821 20 1 -0.001103152 -0.006474858 0.002180598 21 6 -0.002075387 -0.036654980 -0.020570274 22 1 0.001877609 -0.015748489 0.011857167 23 1 -0.001265570 0.005585262 0.002308658 ------------------------------------------------------------------- Cartesian Forces: Max 0.059182018 RMS 0.019644216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023155003 RMS 0.005479107 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 --- -0.08197 0.00488 0.00641 0.00741 0.01121 Eigenvalues --- 0.01405 0.01619 0.02043 0.02078 0.02223 Eigenvalues --- 0.02708 0.02922 0.02984 0.03138 0.03452 Eigenvalues --- 0.03764 0.03892 0.03994 0.04443 0.05180 Eigenvalues --- 0.05285 0.05924 0.06108 0.06259 0.06474 Eigenvalues --- 0.07283 0.07673 0.08269 0.08840 0.09262 Eigenvalues --- 0.11072 0.11371 0.12789 0.14147 0.15655 Eigenvalues --- 0.15990 0.16255 0.17725 0.19086 0.19736 Eigenvalues --- 0.20823 0.23554 0.24209 0.26460 0.27331 Eigenvalues --- 0.28028 0.29511 0.30135 0.32146 0.33586 Eigenvalues --- 0.33949 0.35818 0.35825 0.35885 0.35911 Eigenvalues --- 0.36021 0.36328 0.37070 0.37133 0.53505 Eigenvalues --- 0.58070 1.02436 1.041471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 R12 R13 1 0.53433 0.49884 0.19957 -0.16614 -0.13014 R4 D55 D84 D86 D74 1 -0.12318 -0.12086 0.11781 0.11714 0.11623 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10697 -0.00786 -0.00737 -0.08197 2 R2 0.10408 -0.00833 0.00036 0.00488 3 R3 0.00468 -0.00476 -0.00161 0.00641 4 R4 -0.05956 -0.12318 0.01162 0.00741 5 R5 -0.01406 -0.02126 -0.00239 0.01121 6 R6 -0.07224 0.49884 -0.01504 0.01405 7 R7 0.00426 -0.00560 -0.01551 0.01619 8 R8 -0.01341 -0.02303 -0.01970 0.02043 9 R9 -0.08025 0.53433 0.00006 0.02078 10 R10 0.00575 -0.00882 0.00032 0.02223 11 R11 0.00907 -0.01047 0.00356 0.02708 12 R12 0.13789 -0.16614 0.01979 0.02922 13 R13 0.13814 -0.13014 0.00761 0.02984 14 R14 -0.03902 -0.07907 -0.02586 0.03138 15 R15 0.01865 -0.00018 -0.00555 0.03452 16 R16 -0.03408 -0.00346 0.02466 0.03764 17 R17 -0.41599 0.19957 0.00703 0.03892 18 R18 0.01087 0.01067 0.00542 0.03994 19 R19 -0.03856 -0.07680 0.01832 0.04443 20 R20 0.01062 0.01037 -0.00134 0.05180 21 R21 0.01984 -0.00235 -0.00734 0.05285 22 R22 -0.03213 -0.00528 0.01156 0.05924 23 R23 0.02520 0.00639 -0.00106 0.06108 24 R24 0.01940 0.00826 0.01048 0.06259 25 R25 -0.34118 0.03237 0.00197 0.06474 26 R26 0.02291 0.00857 -0.00360 0.07283 27 R27 0.01957 0.00879 0.00387 0.07673 28 A1 0.08654 -0.05642 0.00719 0.08269 29 A2 0.07043 0.01548 0.00210 0.08840 30 A3 -0.12553 0.05147 -0.00255 0.09262 31 A4 -0.06059 -0.02771 0.01599 0.11072 32 A5 0.07072 0.00365 0.01238 0.11371 33 A6 0.02832 -0.01297 0.00643 0.12789 34 A7 0.02997 -0.07240 0.00259 0.14147 35 A8 0.07430 0.01857 -0.01494 0.15655 36 A9 0.06678 0.00652 0.00034 0.15990 37 A10 -0.00840 0.01269 0.00363 0.16255 38 A11 -0.12303 0.04243 0.00260 0.17725 39 A12 -0.05687 -0.03992 0.00842 0.19086 40 A13 0.03200 -0.07815 0.00027 0.19736 41 A14 -0.06049 -0.00937 -0.00214 0.20823 42 A15 0.02434 -0.02046 -0.00106 0.23554 43 A16 0.04310 0.03010 0.01062 0.24209 44 A17 -0.06189 -0.00879 -0.01448 0.26460 45 A18 0.03019 -0.02021 -0.00064 0.27331 46 A19 0.04056 0.02931 -0.01325 0.28028 47 A20 -0.06052 0.09305 0.00008 0.29511 48 A21 -0.03540 0.07041 -0.00620 0.30135 49 A22 -0.01239 -0.04141 0.00013 0.32146 50 A23 -0.02543 -0.02165 -0.01593 0.33586 51 A24 -0.02234 -0.05574 -0.00096 0.33949 52 A25 0.10040 0.01558 0.00280 0.35818 53 A26 -0.13672 0.04244 0.00022 0.35825 54 A27 0.06732 0.00638 0.00001 0.35885 55 A28 0.09123 -0.00246 -0.00125 0.35911 56 A29 -0.02240 0.00855 0.00004 0.36021 57 A30 -0.06943 -0.00637 0.00269 0.36328 58 A31 0.08871 -0.00507 0.00002 0.37070 59 A32 -0.06808 -0.00538 -0.00170 0.37133 60 A33 -0.02185 0.00986 0.00057 0.53505 61 A34 -0.01110 -0.03101 0.01092 0.58070 62 A35 0.00366 -0.04943 0.00094 1.02436 63 A36 -0.02204 -0.04582 0.00188 1.04147 64 A37 0.09818 0.01605 0.000001000.00000 65 A38 -0.13721 0.04487 0.000001000.00000 66 A39 0.06846 0.00582 0.000001000.00000 67 A40 -0.04408 -0.02640 0.000001000.00000 68 A41 0.00410 -0.01352 0.000001000.00000 69 A42 0.06561 0.01954 0.000001000.00000 70 A43 0.00212 0.01823 0.000001000.00000 71 A44 0.01511 -0.00329 0.000001000.00000 72 A45 -0.04128 0.00378 0.000001000.00000 73 A46 0.02704 0.06134 0.000001000.00000 74 A47 0.06546 0.01458 0.000001000.00000 75 A48 -0.03894 -0.02658 0.000001000.00000 76 A49 0.00181 -0.01045 0.000001000.00000 77 A50 0.01089 0.00757 0.000001000.00000 78 A51 -0.03949 0.00499 0.000001000.00000 79 A52 0.00081 0.00791 0.000001000.00000 80 A53 -0.00426 0.07930 0.000001000.00000 81 D1 -0.12654 0.06914 0.000001000.00000 82 D2 -0.00794 0.07469 0.000001000.00000 83 D3 0.12864 -0.07159 0.000001000.00000 84 D4 0.01290 -0.07692 0.000001000.00000 85 D5 -0.00458 -0.00071 0.000001000.00000 86 D6 -0.02315 0.10963 0.000001000.00000 87 D7 0.03220 0.03061 0.000001000.00000 88 D8 0.02152 -0.11321 0.000001000.00000 89 D9 0.00296 -0.00287 0.000001000.00000 90 D10 0.05830 -0.08189 0.000001000.00000 91 D11 -0.03366 -0.03384 0.000001000.00000 92 D12 -0.05223 0.07650 0.000001000.00000 93 D13 0.00312 -0.00252 0.000001000.00000 94 D14 -0.16465 -0.06557 0.000001000.00000 95 D15 -0.01187 -0.06179 0.000001000.00000 96 D16 -0.08881 0.05746 0.000001000.00000 97 D17 0.06396 0.06124 0.000001000.00000 98 D18 -0.04042 0.02393 0.000001000.00000 99 D19 0.11235 0.02770 0.000001000.00000 100 D20 0.16194 -0.01189 0.000001000.00000 101 D21 0.06187 -0.01181 0.000001000.00000 102 D22 -0.00632 0.00331 0.000001000.00000 103 D23 0.09478 -0.01418 0.000001000.00000 104 D24 -0.00530 -0.01410 0.000001000.00000 105 D25 -0.07348 0.00103 0.000001000.00000 106 D26 0.01179 -0.00071 0.000001000.00000 107 D27 -0.08828 -0.00063 0.000001000.00000 108 D28 -0.15647 0.01449 0.000001000.00000 109 D29 0.08508 -0.05238 0.000001000.00000 110 D30 -0.07327 -0.05723 0.000001000.00000 111 D31 0.16468 0.07320 0.000001000.00000 112 D32 0.00633 0.06834 0.000001000.00000 113 D33 0.07477 -0.04362 0.000001000.00000 114 D34 -0.08358 -0.04847 0.000001000.00000 115 D35 -0.09509 0.01932 0.000001000.00000 116 D36 0.00071 0.01863 0.000001000.00000 117 D37 0.05828 0.00261 0.000001000.00000 118 D38 -0.14869 0.01195 0.000001000.00000 119 D39 -0.05289 0.01126 0.000001000.00000 120 D40 0.00468 -0.00476 0.000001000.00000 121 D41 -0.01511 0.00193 0.000001000.00000 122 D42 0.08069 0.00124 0.000001000.00000 123 D43 0.13826 -0.01479 0.000001000.00000 124 D44 -0.10262 0.02000 0.000001000.00000 125 D45 0.06255 0.02556 0.000001000.00000 126 D46 0.08906 -0.00107 0.000001000.00000 127 D47 -0.06951 -0.00564 0.000001000.00000 128 D48 0.04365 -0.07772 0.000001000.00000 129 D49 -0.05357 0.04299 0.000001000.00000 130 D50 0.01562 -0.01031 0.000001000.00000 131 D51 -0.02028 -0.02688 0.000001000.00000 132 D52 0.02567 0.03001 0.000001000.00000 133 D53 -0.01023 0.01343 0.000001000.00000 134 D54 -0.07217 -0.10428 0.000001000.00000 135 D55 -0.10807 -0.12086 0.000001000.00000 136 D56 -0.03762 0.01731 0.000001000.00000 137 D57 -0.01998 0.01546 0.000001000.00000 138 D58 -0.00753 0.00787 0.000001000.00000 139 D59 0.04940 0.10404 0.000001000.00000 140 D60 0.06704 0.10218 0.000001000.00000 141 D61 0.07949 0.09460 0.000001000.00000 142 D62 -0.05717 -0.03024 0.000001000.00000 143 D63 -0.03953 -0.03210 0.000001000.00000 144 D64 -0.02708 -0.03968 0.000001000.00000 145 D65 0.00336 0.00171 0.000001000.00000 146 D66 -0.03742 -0.01793 0.000001000.00000 147 D67 0.03899 0.01826 0.000001000.00000 148 D68 -0.00179 -0.00138 0.000001000.00000 149 D69 -0.04857 0.02823 0.000001000.00000 150 D70 -0.02496 -0.03705 0.000001000.00000 151 D71 0.06923 0.09646 0.000001000.00000 152 D72 -0.00716 0.04800 0.000001000.00000 153 D73 0.01645 -0.01728 0.000001000.00000 154 D74 0.11064 0.11623 0.000001000.00000 155 D75 0.03628 -0.02434 0.000001000.00000 156 D76 0.06566 -0.02361 0.000001000.00000 157 D77 0.04821 -0.03230 0.000001000.00000 158 D78 -0.08028 -0.08558 0.000001000.00000 159 D79 -0.05090 -0.08485 0.000001000.00000 160 D80 -0.06834 -0.09354 0.000001000.00000 161 D81 0.02212 0.04828 0.000001000.00000 162 D82 0.05150 0.04902 0.000001000.00000 163 D83 0.03406 0.04033 0.000001000.00000 164 D84 -0.02716 0.11781 0.000001000.00000 165 D85 -0.04324 0.09732 0.000001000.00000 166 D86 -0.08774 0.11714 0.000001000.00000 167 D87 0.00049 -0.00307 0.000001000.00000 168 D88 -0.01423 0.01489 0.000001000.00000 169 D89 0.01273 -0.00592 0.000001000.00000 170 D90 0.01079 -0.02457 0.000001000.00000 171 D91 -0.00394 -0.00661 0.000001000.00000 172 D92 0.02302 -0.02742 0.000001000.00000 173 D93 -0.01320 0.00168 0.000001000.00000 174 D94 -0.02792 0.01964 0.000001000.00000 175 D95 -0.00096 -0.00117 0.000001000.00000 176 D96 0.02116 -0.07587 0.000001000.00000 177 D97 0.08379 -0.07460 0.000001000.00000 178 D98 0.03754 -0.05463 0.000001000.00000 RFO step: Lambda0=6.575111065D-04 Lambda=-5.08250632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.02841975 RMS(Int)= 0.00180387 Iteration 2 RMS(Cart)= 0.00169607 RMS(Int)= 0.00097167 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00097167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65936 0.00812 0.00000 0.01560 0.01532 2.67468 R2 2.65641 0.00776 0.00000 0.01389 0.01347 2.66988 R3 2.05889 0.00008 0.00000 0.00167 0.00167 2.06057 R4 2.72214 -0.00908 0.00000 -0.05002 -0.04958 2.67255 R5 2.82035 -0.00246 0.00000 -0.00436 -0.00412 2.81623 R6 4.25577 -0.00303 0.00000 0.01786 0.01896 4.27473 R7 2.05743 0.00003 0.00000 0.00158 0.00158 2.05901 R8 2.81675 -0.00240 0.00000 -0.00413 -0.00392 2.81283 R9 4.45036 -0.00415 0.00000 0.01113 0.01130 4.46166 R10 2.30280 0.00111 0.00000 -0.00041 -0.00043 2.30237 R11 2.30162 0.00087 0.00000 -0.00026 -0.00012 2.30150 R12 3.93730 0.01034 0.00000 0.06369 0.06312 4.00042 R13 4.16077 0.00967 0.00000 0.05604 0.05508 4.21584 R14 2.61679 -0.00980 0.00000 -0.02417 -0.02440 2.59239 R15 2.10533 -0.00100 0.00000 -0.01265 -0.01265 2.09267 R16 2.81699 -0.00393 0.00000 -0.00182 -0.00174 2.81525 R17 2.73391 -0.02316 0.00000 -0.04630 -0.04621 2.68770 R18 2.06221 0.00090 0.00000 0.00496 0.00496 2.06717 R19 2.61904 -0.00955 0.00000 -0.02350 -0.02319 2.59585 R20 2.06133 0.00088 0.00000 0.00499 0.00499 2.06632 R21 2.10945 -0.00102 0.00000 -0.01301 -0.01301 2.09644 R22 2.81759 -0.00384 0.00000 -0.00102 -0.00042 2.81718 R23 2.11908 0.00271 0.00000 0.00746 0.00711 2.12620 R24 2.11102 0.00387 0.00000 0.01593 0.01593 2.12694 R25 2.97441 -0.01813 0.00000 -0.06945 -0.06953 2.90488 R26 2.11798 0.00270 0.00000 0.00679 0.00616 2.12414 R27 2.11161 0.00390 0.00000 0.01612 0.01612 2.12773 A1 1.78628 0.00324 0.00000 0.02421 0.02405 1.81033 A2 1.97863 0.00617 0.00000 0.06864 0.07053 2.04916 A3 2.31326 -0.00944 0.00000 -0.06166 -0.06476 2.24850 A4 1.82983 -0.00626 0.00000 -0.07174 -0.07465 1.75519 A5 1.82421 0.00522 0.00000 0.02161 0.02145 1.84566 A6 1.74850 0.00327 0.00000 0.03443 0.03464 1.78314 A7 1.66015 0.00199 0.00000 0.01024 0.00891 1.66906 A8 1.99537 0.00643 0.00000 0.06732 0.06844 2.06381 A9 1.82631 0.00507 0.00000 0.02071 0.02052 1.84684 A10 1.86732 0.00025 0.00000 0.01303 0.01297 1.88029 A11 2.30785 -0.00940 0.00000 -0.06066 -0.06278 2.24507 A12 1.75414 -0.00605 0.00000 -0.07237 -0.07384 1.68031 A13 1.62543 0.00236 0.00000 0.01744 0.01674 1.64218 A14 1.86728 -0.00340 0.00000 -0.00514 -0.00635 1.86094 A15 2.00701 0.00047 0.00000 -0.00246 -0.00285 2.00417 A16 2.40753 0.00336 0.00000 0.01079 0.01051 2.41805 A17 1.86995 -0.00338 0.00000 -0.00551 -0.00666 1.86329 A18 2.01099 0.00076 0.00000 -0.00012 -0.00039 2.01060 A19 2.39990 0.00315 0.00000 0.00967 0.00934 2.40924 A20 1.48310 -0.00433 0.00000 -0.01834 -0.01915 1.46395 A21 1.35107 -0.00222 0.00000 -0.00682 -0.00806 1.34301 A22 1.68247 -0.00119 0.00000 -0.02596 -0.02910 1.65337 A23 1.78259 -0.00208 0.00000 -0.02109 -0.02004 1.76255 A24 1.72428 -0.00206 0.00000 -0.02704 -0.02817 1.69611 A25 1.97766 0.00809 0.00000 0.06159 0.06152 2.03918 A26 2.23665 -0.01034 0.00000 -0.06215 -0.06372 2.17293 A27 1.94286 0.00502 0.00000 0.03990 0.03950 1.98235 A28 1.97530 0.00725 0.00000 0.04545 0.04638 2.02167 A29 2.14739 -0.00175 0.00000 -0.01665 -0.01745 2.12994 A30 2.16035 -0.00555 0.00000 -0.02945 -0.03024 2.13011 A31 1.96735 0.00714 0.00000 0.04628 0.04774 2.01509 A32 2.16516 -0.00555 0.00000 -0.03063 -0.03170 2.13346 A33 2.15019 -0.00168 0.00000 -0.01689 -0.01802 2.13216 A34 1.74800 -0.00147 0.00000 -0.03104 -0.03505 1.71295 A35 1.64848 0.00072 0.00000 0.00098 0.00186 1.65034 A36 1.78372 -0.00230 0.00000 -0.02909 -0.03107 1.75265 A37 1.97140 0.00799 0.00000 0.06310 0.06317 2.03457 A38 2.24000 -0.01027 0.00000 -0.06355 -0.06589 2.17411 A39 1.93691 0.00506 0.00000 0.04161 0.04172 1.97863 A40 1.81182 -0.00206 0.00000 -0.00676 -0.00668 1.80514 A41 1.89977 -0.00117 0.00000 -0.02250 -0.02363 1.87614 A42 1.89846 0.00467 0.00000 0.04122 0.04175 1.94022 A43 1.89546 -0.00131 0.00000 -0.02242 -0.02259 1.87287 A44 2.12762 -0.00007 0.00000 -0.01657 -0.01697 2.11065 A45 1.82384 -0.00021 0.00000 0.02394 0.02404 1.84788 A46 2.37531 0.00114 0.00000 0.00544 0.00514 2.38045 A47 1.89381 0.00454 0.00000 0.04366 0.04433 1.93814 A48 1.82754 -0.00151 0.00000 -0.00527 -0.00500 1.82254 A49 1.89413 -0.00134 0.00000 -0.02396 -0.02508 1.86905 A50 2.12656 -0.00049 0.00000 -0.02062 -0.02130 2.10527 A51 1.83046 -0.00009 0.00000 0.02323 0.02330 1.85375 A52 1.88315 -0.00129 0.00000 -0.02022 -0.02033 1.86282 A53 2.42087 -0.00171 0.00000 -0.01394 -0.01424 2.40663 D1 0.64387 -0.00893 0.00000 -0.07026 -0.07078 0.57309 D2 -2.54351 -0.00166 0.00000 -0.01622 -0.01767 -2.56118 D3 -0.63838 0.00902 0.00000 0.07020 0.07079 -0.56759 D4 2.56374 0.00204 0.00000 0.01780 0.01914 2.58288 D5 -0.00704 -0.00034 0.00000 -0.00220 -0.00262 -0.00966 D6 2.64054 -0.00077 0.00000 0.01376 0.01533 2.65587 D7 -1.93257 0.00363 0.00000 0.04391 0.04526 -1.88731 D8 -2.63856 0.00062 0.00000 -0.01604 -0.01790 -2.65645 D9 0.00902 0.00019 0.00000 -0.00009 0.00006 0.00908 D10 1.71910 0.00459 0.00000 0.03006 0.02999 1.74909 D11 1.93320 -0.00355 0.00000 -0.04145 -0.04310 1.89011 D12 -1.70240 -0.00399 0.00000 -0.02549 -0.02514 -1.72755 D13 0.00768 0.00041 0.00000 0.00466 0.00479 0.01246 D14 -2.09723 -0.01281 0.00000 -0.12835 -0.12603 -2.22326 D15 0.96327 -0.00369 0.00000 -0.05894 -0.05695 0.90632 D16 0.39045 -0.00544 0.00000 -0.04329 -0.04391 0.34655 D17 -2.83224 0.00368 0.00000 0.02613 0.02518 -2.80706 D18 2.16928 -0.00070 0.00000 -0.00130 -0.00150 2.16778 D19 -1.05341 0.00842 0.00000 0.06812 0.06759 -0.98582 D20 0.91981 0.01355 0.00000 0.10971 0.10852 1.02834 D21 -1.07488 0.00541 0.00000 0.04968 0.04910 -1.02578 D22 -3.04002 0.00036 0.00000 0.01131 0.01086 -3.02915 D23 -1.13402 0.00768 0.00000 0.04589 0.04560 -1.08841 D24 -3.12871 -0.00047 0.00000 -0.01413 -0.01382 3.14065 D25 1.18934 -0.00551 0.00000 -0.05251 -0.05205 1.13728 D26 -2.98011 0.00143 0.00000 0.01659 0.01594 -2.96417 D27 1.30838 -0.00671 0.00000 -0.04343 -0.04348 1.26490 D28 -0.65675 -0.01175 0.00000 -0.08181 -0.08172 -0.73847 D29 -0.40532 0.00524 0.00000 0.04384 0.04420 -0.36112 D30 2.79824 -0.00440 0.00000 -0.02853 -0.02780 2.77044 D31 2.11322 0.01288 0.00000 0.12655 0.12414 2.23736 D32 -0.96640 0.00325 0.00000 0.05418 0.05214 -0.91426 D33 -2.29841 0.00355 0.00000 0.02211 0.02210 -2.27631 D34 0.90515 -0.00608 0.00000 -0.05026 -0.04990 0.85526 D35 1.09710 -0.00780 0.00000 -0.04646 -0.04609 1.05101 D36 3.11397 -0.00014 0.00000 0.00570 0.00566 3.11963 D37 -1.17648 0.00398 0.00000 0.03401 0.03396 -1.14252 D38 -0.99122 -0.01229 0.00000 -0.09349 -0.09313 -1.08435 D39 1.02565 -0.00463 0.00000 -0.04133 -0.04138 0.98427 D40 3.01839 -0.00051 0.00000 -0.01303 -0.01308 3.00531 D41 2.95313 -0.00162 0.00000 -0.01684 -0.01641 2.93672 D42 -1.31319 0.00604 0.00000 0.03532 0.03534 -1.27784 D43 0.67955 0.01016 0.00000 0.06362 0.06364 0.74319 D44 1.89660 -0.00591 0.00000 -0.04743 -0.04731 1.84929 D45 -1.31038 0.00417 0.00000 0.02892 0.02867 -1.28171 D46 -1.79608 0.00501 0.00000 0.04504 0.04507 -1.75101 D47 1.43119 -0.00450 0.00000 -0.02817 -0.02790 1.40329 D48 0.37018 0.00451 0.00000 0.04379 0.04393 0.41411 D49 -0.56441 -0.00517 0.00000 -0.05686 -0.05694 -0.62135 D50 -1.18260 0.00202 0.00000 0.01429 0.01260 -1.17000 D51 1.94092 -0.00101 0.00000 -0.02479 -0.02638 1.91454 D52 -3.03579 0.00296 0.00000 0.03541 0.03592 -2.99987 D53 0.08774 -0.00008 0.00000 -0.00367 -0.00306 0.08468 D54 0.67586 -0.00532 0.00000 -0.06521 -0.06445 0.61141 D55 -2.48380 -0.00836 0.00000 -0.10429 -0.10343 -2.58723 D56 -1.10847 -0.00265 0.00000 -0.01771 -0.01706 -1.12554 D57 -3.12488 0.00038 0.00000 0.02106 0.02145 -3.10342 D58 1.18096 -0.00119 0.00000 -0.01682 -0.01605 1.16491 D59 -2.94739 0.00459 0.00000 0.06328 0.06249 -2.88490 D60 1.31939 0.00762 0.00000 0.10205 0.10100 1.42039 D61 -0.65796 0.00605 0.00000 0.06416 0.06350 -0.59446 D62 0.75519 -0.00448 0.00000 -0.04224 -0.04217 0.71302 D63 -1.26121 -0.00146 0.00000 -0.00347 -0.00366 -1.26487 D64 3.04463 -0.00303 0.00000 -0.04136 -0.04117 3.00346 D65 0.00689 0.00011 0.00000 0.00160 0.00172 0.00861 D66 3.11572 -0.00316 0.00000 -0.04013 -0.03956 3.07616 D67 -3.11648 0.00312 0.00000 0.04085 0.04055 -3.07593 D68 -0.00765 -0.00015 0.00000 -0.00087 -0.00073 -0.00838 D69 1.30918 -0.00490 0.00000 -0.03826 -0.03590 1.27328 D70 3.04215 -0.00276 0.00000 -0.03557 -0.03604 3.00612 D71 -0.68996 0.00544 0.00000 0.06722 0.06621 -0.62375 D72 -1.79997 -0.00157 0.00000 0.00337 0.00564 -1.79433 D73 -0.06700 0.00056 0.00000 0.00606 0.00551 -0.06149 D74 2.48407 0.00877 0.00000 0.10885 0.10775 2.59182 D75 -1.32088 0.00371 0.00000 0.03822 0.03695 -1.28392 D76 0.97488 0.00502 0.00000 0.03739 0.03619 1.01107 D77 2.98248 0.00219 0.00000 0.00095 0.00008 2.98256 D78 0.66248 -0.00654 0.00000 -0.07016 -0.06920 0.59328 D79 2.95823 -0.00523 0.00000 -0.07099 -0.06996 2.88827 D80 -1.31735 -0.00806 0.00000 -0.10743 -0.10607 -1.42342 D81 -3.06040 0.00245 0.00000 0.03767 0.03743 -3.02298 D82 -0.76465 0.00375 0.00000 0.03684 0.03666 -0.72799 D83 1.24296 0.00093 0.00000 0.00040 0.00055 1.24351 D84 0.81846 -0.00293 0.00000 -0.01802 -0.01760 0.80086 D85 2.83791 -0.00585 0.00000 -0.05676 -0.05679 2.78112 D86 -1.32683 -0.00742 0.00000 -0.05680 -0.05672 -1.38354 D87 0.00189 0.00022 0.00000 0.00251 0.00242 0.00431 D88 -2.11941 -0.00151 0.00000 -0.01490 -0.01506 -2.13446 D89 2.02340 0.00070 0.00000 0.00655 0.00707 2.03047 D90 2.10623 0.00159 0.00000 0.01847 0.01843 2.12466 D91 -0.01507 -0.00014 0.00000 0.00106 0.00095 -0.01411 D92 -2.15545 0.00207 0.00000 0.02251 0.02308 -2.13237 D93 -2.02488 -0.00046 0.00000 -0.00247 -0.00307 -2.02795 D94 2.13700 -0.00219 0.00000 -0.01987 -0.02055 2.11645 D95 -0.00338 0.00003 0.00000 0.00157 0.00158 -0.00180 D96 -0.56559 0.00220 0.00000 0.01855 0.01798 -0.54761 D97 1.58683 0.00673 0.00000 0.05913 0.05898 1.64581 D98 -2.58085 0.00504 0.00000 0.05742 0.05730 -2.52355 Item Value Threshold Converged? Maximum Force 0.023155 0.000450 NO RMS Force 0.005479 0.000300 NO Maximum Displacement 0.125430 0.001800 NO RMS Displacement 0.029300 0.001200 NO Predicted change in Energy=-3.125802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.248797 0.099030 0.052474 2 6 0 0.359003 0.780421 -1.128911 3 1 0 0.059693 1.280251 -2.050630 4 6 0 0.382943 -0.633624 -1.133333 5 1 0 0.094488 -1.151402 -2.047598 6 6 0 1.407898 -1.025161 -0.127471 7 6 0 1.380925 1.199141 -0.128263 8 8 0 1.697569 -1.994625 0.551232 9 8 0 1.653422 2.187952 0.528458 10 6 0 -1.432686 -1.387659 0.174062 11 6 0 -2.389738 -0.788994 -0.605412 12 6 0 -2.394377 0.633249 -0.598132 13 6 0 -1.430162 1.222836 0.182657 14 1 0 -1.322313 -2.485124 0.075504 15 1 0 -3.070395 -1.368421 -1.235958 16 1 0 -3.071843 1.217559 -1.226823 17 1 0 -1.329845 2.324578 0.099907 18 6 0 -0.954742 -0.855601 1.480922 19 1 0 -0.010779 -1.437759 1.670538 20 1 0 -1.701236 -1.163501 2.264992 21 6 0 -0.949521 0.681577 1.485909 22 1 0 -0.002331 1.250267 1.693050 23 1 0 -1.694324 0.995928 2.269622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330512 0.000000 3 H 3.257378 1.090405 0.000000 4 C 2.329019 1.414254 2.146821 0.000000 5 H 3.258056 2.155433 2.431904 1.089579 0.000000 6 C 1.415379 2.315856 3.291068 1.488486 2.329779 7 C 1.412838 1.490285 2.334037 2.316282 3.296031 8 O 2.221712 3.509347 4.491897 2.533441 3.167776 9 O 2.223651 2.530521 3.164742 3.512400 4.496401 10 C 3.972196 3.099751 3.780766 2.361008 2.706262 11 C 4.768376 3.208222 3.517121 2.826766 2.895276 12 C 4.718871 2.807933 2.924179 3.099179 3.388271 13 C 3.848977 2.262090 2.685244 2.909574 3.596610 14 H 4.408084 3.865387 4.539651 2.792353 2.879879 15 H 5.666328 4.048426 4.180503 3.532139 3.274499 16 H 5.585420 3.459968 3.238689 3.920608 4.038725 17 H 4.214498 2.597426 2.765184 3.633934 4.327001 18 C 3.635168 3.348689 4.250036 2.944997 3.693080 19 H 3.175772 3.590817 4.608648 2.943355 3.730632 20 H 4.700210 4.420632 5.262830 4.021589 4.671531 21 C 3.552933 2.925626 3.726128 3.219572 4.115269 22 H 3.014036 2.883536 3.744314 3.418468 4.446329 23 H 4.611764 3.976508 4.671402 4.307038 5.142885 6 7 8 9 10 6 C 0.000000 7 C 2.224466 0.000000 8 O 1.218362 3.280567 0.000000 9 O 3.288559 1.217901 4.182871 0.000000 10 C 2.879452 3.833972 3.210787 4.736522 0.000000 11 C 3.834872 4.289319 4.415592 5.147331 1.371834 12 C 4.174822 3.846286 4.997077 4.480065 2.367531 13 C 3.633766 2.828329 4.502288 3.249541 2.610510 14 H 3.102699 4.574147 3.096222 5.558579 1.107396 15 H 4.626195 5.256769 5.130269 6.170527 2.161162 16 H 5.128981 4.586318 6.018878 5.133303 3.381785 17 H 4.332169 2.943967 5.293811 3.016986 3.714401 18 C 2.863171 3.502397 3.032565 4.119821 1.489764 19 H 2.327169 3.482207 2.116931 4.149661 2.064889 20 H 3.925522 4.561739 3.896102 5.049902 2.119988 21 C 3.327668 2.881736 3.878500 3.156135 2.497224 22 H 3.237379 2.287617 3.837022 2.230929 3.363316 23 H 4.410741 3.904908 4.837479 3.957269 3.184542 11 12 13 14 15 11 C 0.000000 12 C 1.422269 0.000000 13 C 2.364170 1.373665 0.000000 14 H 2.116577 3.365613 3.711075 0.000000 15 H 1.093900 2.206922 3.378971 2.454129 0.000000 16 H 2.208545 1.093449 2.163741 4.297297 2.585996 17 H 3.363804 2.116856 1.109390 4.809769 4.295613 18 C 2.533069 2.934568 2.496281 2.183037 3.481438 19 H 3.355636 3.888120 3.362618 2.315433 4.220637 20 H 2.975485 3.450541 3.178711 2.585368 3.764737 21 C 2.934353 2.536369 1.490786 3.486576 4.013622 22 H 3.891173 3.369289 2.078639 4.279247 4.984941 23 H 3.454760 2.974159 2.115820 4.131618 4.446663 16 17 18 19 20 16 H 0.000000 17 H 2.453622 0.000000 18 C 4.013974 3.487326 0.000000 19 H 4.981518 4.285090 1.125135 0.000000 20 H 4.443059 4.122162 1.125531 1.812798 0.000000 21 C 3.485748 2.182911 1.537195 2.325276 2.139242 22 H 4.236582 2.335496 2.320941 2.688134 3.006605 23 H 3.764546 2.570179 2.144105 3.019281 2.159445 21 22 23 21 C 0.000000 22 H 1.124048 0.000000 23 H 1.125945 1.805537 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 8 0 -2.278573 0.160720 -0.107336 2 6 0 -0.443475 -0.774857 -1.197472 3 1 0 -0.175425 -1.343352 -2.088508 4 6 0 -0.309045 0.631702 -1.257755 5 1 0 0.061770 1.075176 -2.181340 6 6 0 -1.312423 1.176435 -0.302720 7 6 0 -1.534273 -1.035241 -0.215989 8 8 0 -1.511377 2.199886 0.327653 9 8 0 -1.934458 -1.959124 0.469268 10 6 0 1.540978 1.235224 0.079231 11 6 0 2.447214 0.501929 -0.643917 12 6 0 2.292612 -0.910516 -0.581105 13 6 0 1.246384 -1.356270 0.189391 14 1 0 1.556881 2.332990 -0.065625 15 1 0 3.206306 0.975306 -1.273450 16 1 0 2.918382 -1.592261 -1.163572 17 1 0 1.025959 -2.442687 0.146303 18 6 0 0.969007 0.815168 1.389116 19 1 0 0.090963 1.505604 1.524264 20 1 0 1.722284 1.071657 2.185110 21 6 0 0.791829 -0.710413 1.453785 22 1 0 -0.218585 -1.161631 1.651144 23 1 0 1.473873 -1.071626 2.273598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613762 0.8589915 0.6906785 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 470.6151753041 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004153 -0.002215 -0.003006 Ang= -0.64 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) = -0.112619410467E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 8 -0.010012786 0.000396458 0.020789993 2 6 0.002462175 -0.036063585 -0.001158345 3 1 -0.004950613 0.015225109 0.009723489 4 6 0.004009492 0.028143852 -0.000013968 5 1 -0.004343983 -0.014344980 0.009400299 6 6 0.010693609 -0.012989548 -0.018035483 7 6 0.011005222 0.014353483 -0.018280156 8 8 0.002655000 -0.008170368 -0.005605328 9 8 0.000197261 0.007742620 -0.003627345 10 6 -0.017064354 -0.025072071 0.003796766 11 6 0.003567347 0.012042666 0.005276571 12 6 0.004378600 -0.012910938 0.005604112 13 6 -0.018086219 0.032952085 0.005311109 14 1 0.005755854 0.000765421 -0.001666825 15 1 0.001873130 0.000430488 -0.005973624 16 1 0.001357303 -0.000342785 -0.005381645 17 1 0.004157585 -0.000776884 -0.000391172 18 6 -0.000789159 0.010224528 -0.012751525 19 1 0.000388375 0.015463016 0.013191130 20 1 0.001302263 -0.003828213 0.000515057 21 6 -0.001427460 -0.010831186 -0.012177688 22 1 0.001674742 -0.015370390 0.010739564 23 1 0.001196617 0.002961221 0.000715013 ------------------------------------------------------------------- Cartesian Forces: Max 0.036063585 RMS 0.011417093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009602719 RMS 0.003281402 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 --- -0.08258 0.00493 0.00627 0.00780 0.01080 Eigenvalues --- 0.01326 0.01520 0.01939 0.02080 0.02224 Eigenvalues --- 0.02620 0.02781 0.02888 0.03220 0.03371 Eigenvalues --- 0.03633 0.03737 0.03932 0.04537 0.05150 Eigenvalues --- 0.05160 0.06028 0.06341 0.06622 0.06791 Eigenvalues --- 0.07380 0.08080 0.08389 0.08743 0.09588 Eigenvalues --- 0.11143 0.11475 0.12443 0.14444 0.15611 Eigenvalues --- 0.15945 0.16276 0.17793 0.19401 0.19719 Eigenvalues --- 0.20829 0.23571 0.24244 0.26655 0.27504 Eigenvalues --- 0.28313 0.29596 0.30117 0.32289 0.33775 Eigenvalues --- 0.33985 0.35824 0.35827 0.35885 0.35911 Eigenvalues --- 0.36021 0.36327 0.37070 0.37171 0.54141 Eigenvalues --- 0.58046 1.02383 1.041561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 R12 D55 1 0.53231 0.49914 0.20439 -0.15575 -0.12893 R4 D74 R13 D8 D6 1 -0.12578 0.12551 -0.12110 -0.11963 0.11575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08817 -0.00799 0.00280 -0.08258 2 R2 0.08465 -0.00868 0.00062 0.00493 3 R3 0.00337 -0.00454 -0.00172 0.00627 4 R4 -0.04993 -0.12578 0.00953 0.00780 5 R5 -0.00974 -0.02022 -0.00077 0.01080 6 R6 -0.12230 0.49914 0.01793 0.01326 7 R7 0.00307 -0.00539 -0.01299 0.01520 8 R8 -0.00848 -0.02211 -0.01427 0.01939 9 R9 -0.14082 0.53231 -0.00113 0.02080 10 R10 -0.00071 -0.00911 -0.00083 0.02224 11 R11 0.00347 -0.01059 0.00092 0.02620 12 R12 0.20261 -0.15575 0.01206 0.02781 13 R13 0.18894 -0.12110 0.00431 0.02888 14 R14 -0.02438 -0.07524 0.01839 0.03220 15 R15 0.00978 -0.00065 -0.00395 0.03371 16 R16 -0.02370 -0.00130 0.01286 0.03633 17 R17 -0.36599 0.20439 -0.00624 0.03737 18 R18 0.00802 0.01168 -0.00294 0.03932 19 R19 -0.02269 -0.07317 0.01198 0.04537 20 R20 0.00786 0.01141 0.00586 0.05150 21 R21 0.01049 -0.00300 0.00198 0.05160 22 R22 -0.01954 -0.00315 -0.00520 0.06028 23 R23 0.01879 0.00695 -0.00003 0.06341 24 R24 0.01563 0.00845 -0.00102 0.06622 25 R25 -0.29596 0.03350 0.00419 0.06791 26 R26 0.01544 0.00873 -0.00096 0.07380 27 R27 0.01578 0.00898 0.00307 0.08080 28 A1 0.08858 -0.05188 -0.00218 0.08389 29 A2 0.07819 0.02242 0.00066 0.08743 30 A3 -0.14050 0.03861 -0.00021 0.09588 31 A4 -0.06911 -0.03562 -0.00797 0.11143 32 A5 0.06470 0.00601 0.00291 0.11475 33 A6 0.03853 -0.01142 0.00399 0.12443 34 A7 0.03845 -0.07083 0.00152 0.14444 35 A8 0.07836 0.02496 -0.00546 0.15611 36 A9 0.05971 0.00825 0.00023 0.15945 37 A10 -0.00224 0.01131 0.00047 0.16276 38 A11 -0.13395 0.03035 0.00075 0.17793 39 A12 -0.05944 -0.04833 0.00141 0.19401 40 A13 0.04596 -0.07580 -0.00024 0.19719 41 A14 -0.05118 -0.00709 -0.00200 0.20829 42 A15 0.02045 -0.02199 -0.00014 0.23571 43 A16 0.02970 0.02899 0.00018 0.24244 44 A17 -0.05301 -0.00682 -0.00257 0.26655 45 A18 0.02742 -0.02164 0.00003 0.27504 46 A19 0.02682 0.02854 -0.00012 0.28313 47 A20 -0.07620 0.08906 -0.00013 0.29596 48 A21 -0.04736 0.06935 -0.00064 0.30117 49 A22 -0.01778 -0.04631 0.00016 0.32289 50 A23 -0.01518 -0.02313 -0.00035 0.33775 51 A24 -0.01915 -0.05636 0.00110 0.33985 52 A25 0.09846 0.01797 0.00002 0.35824 53 A26 -0.14233 0.03305 0.00008 0.35827 54 A27 0.06499 0.00586 -0.00004 0.35885 55 A28 0.08985 0.00152 -0.00033 0.35911 56 A29 -0.02627 0.00709 0.00021 0.36021 57 A30 -0.06524 -0.00953 0.00105 0.36327 58 A31 0.08962 -0.00083 0.00000 0.37070 59 A32 -0.06518 -0.00873 0.00207 0.37171 60 A33 -0.02689 0.00815 0.00019 0.54141 61 A34 -0.02326 -0.03623 0.00150 0.58046 62 A35 0.01897 -0.04793 0.00000 1.02383 63 A36 -0.02406 -0.04656 0.00029 1.04156 64 A37 0.09755 0.01852 0.000001000.00000 65 A38 -0.14549 0.03520 0.000001000.00000 66 A39 0.06845 0.00593 0.000001000.00000 67 A40 -0.03587 -0.02500 0.000001000.00000 68 A41 -0.00210 -0.01522 0.000001000.00000 69 A42 0.06497 0.02313 0.000001000.00000 70 A43 -0.00564 0.01485 0.000001000.00000 71 A44 0.00332 -0.00276 0.000001000.00000 72 A45 -0.02600 0.00283 0.000001000.00000 73 A46 0.00914 0.06220 0.000001000.00000 74 A47 0.06631 0.01869 0.000001000.00000 75 A48 -0.03077 -0.02559 0.000001000.00000 76 A49 -0.00425 -0.01227 0.000001000.00000 77 A50 -0.00336 0.00713 0.000001000.00000 78 A51 -0.02500 0.00392 0.000001000.00000 79 A52 -0.00482 0.00538 0.000001000.00000 80 A53 -0.02649 0.07591 0.000001000.00000 81 D1 -0.15191 0.06302 0.000001000.00000 82 D2 -0.04443 0.07158 0.000001000.00000 83 D3 0.15357 -0.06525 0.000001000.00000 84 D4 0.04738 -0.07308 0.000001000.00000 85 D5 -0.00502 -0.00093 0.000001000.00000 86 D6 -0.04152 0.11575 0.000001000.00000 87 D7 0.03072 0.03899 0.000001000.00000 88 D8 0.03870 -0.11963 0.000001000.00000 89 D9 0.00220 -0.00295 0.000001000.00000 90 D10 0.07443 -0.07970 0.000001000.00000 91 D11 -0.03214 -0.04159 0.000001000.00000 92 D12 -0.06864 0.07509 0.000001000.00000 93 D13 0.00360 -0.00167 0.000001000.00000 94 D14 -0.15032 -0.07658 0.000001000.00000 95 D15 -0.00682 -0.06648 0.000001000.00000 96 D16 -0.10360 0.05246 0.000001000.00000 97 D17 0.03990 0.06256 0.000001000.00000 98 D18 -0.03960 0.01907 0.000001000.00000 99 D19 0.10390 0.02917 0.000001000.00000 100 D20 0.16717 -0.00592 0.000001000.00000 101 D21 0.06730 -0.00914 0.000001000.00000 102 D22 -0.00368 0.00426 0.000001000.00000 103 D23 0.09446 -0.01314 0.000001000.00000 104 D24 -0.00541 -0.01636 0.000001000.00000 105 D25 -0.07639 -0.00297 0.000001000.00000 106 D26 0.01087 0.00079 0.000001000.00000 107 D27 -0.08900 -0.00243 0.000001000.00000 108 D28 -0.15998 0.01096 0.000001000.00000 109 D29 0.10100 -0.04730 0.000001000.00000 110 D30 -0.04657 -0.05947 0.000001000.00000 111 D31 0.14831 0.08275 0.000001000.00000 112 D32 0.00073 0.07058 0.000001000.00000 113 D33 0.07776 -0.03594 0.000001000.00000 114 D34 -0.06982 -0.04811 0.000001000.00000 115 D35 -0.09323 0.01691 0.000001000.00000 116 D36 0.00122 0.01863 0.000001000.00000 117 D37 0.06031 0.00377 0.000001000.00000 118 D38 -0.15214 0.00731 0.000001000.00000 119 D39 -0.05769 0.00904 0.000001000.00000 120 D40 0.00140 -0.00582 0.000001000.00000 121 D41 -0.01351 0.00047 0.000001000.00000 122 D42 0.08094 0.00219 0.000001000.00000 123 D43 0.14003 -0.01267 0.000001000.00000 124 D44 -0.10591 0.01531 0.000001000.00000 125 D45 0.05016 0.02808 0.000001000.00000 126 D46 0.08948 0.00221 0.000001000.00000 127 D47 -0.06201 -0.00858 0.000001000.00000 128 D48 0.07150 -0.06887 0.000001000.00000 129 D49 -0.07131 0.03179 0.000001000.00000 130 D50 0.01754 -0.01548 0.000001000.00000 131 D51 -0.01690 -0.03360 0.000001000.00000 132 D52 0.02294 0.03223 0.000001000.00000 133 D53 -0.01150 0.01411 0.000001000.00000 134 D54 -0.05188 -0.11081 0.000001000.00000 135 D55 -0.08632 -0.12893 0.000001000.00000 136 D56 -0.03424 0.01727 0.000001000.00000 137 D57 -0.01109 0.01781 0.000001000.00000 138 D58 -0.01337 0.01089 0.000001000.00000 139 D59 0.03860 0.10694 0.000001000.00000 140 D60 0.06176 0.10748 0.000001000.00000 141 D61 0.05947 0.10056 0.000001000.00000 142 D62 -0.04429 -0.03461 0.000001000.00000 143 D63 -0.02113 -0.03407 0.000001000.00000 144 D64 -0.02342 -0.04099 0.000001000.00000 145 D65 0.00343 0.00194 0.000001000.00000 146 D66 -0.03395 -0.01887 0.000001000.00000 147 D67 0.03647 0.01947 0.000001000.00000 148 D68 -0.00090 -0.00134 0.000001000.00000 149 D69 -0.05455 0.03004 0.000001000.00000 150 D70 -0.02312 -0.03965 0.000001000.00000 151 D71 0.05004 0.10393 0.000001000.00000 152 D72 -0.01541 0.05162 0.000001000.00000 153 D73 0.01602 -0.01807 0.000001000.00000 154 D74 0.08918 0.12551 0.000001000.00000 155 D75 0.04702 -0.02453 0.000001000.00000 156 D76 0.06528 -0.02167 0.000001000.00000 157 D77 0.04449 -0.03198 0.000001000.00000 158 D78 -0.06136 -0.09288 0.000001000.00000 159 D79 -0.04310 -0.09001 0.000001000.00000 160 D80 -0.06389 -0.10032 0.000001000.00000 161 D81 0.01929 0.04946 0.000001000.00000 162 D82 0.03754 0.05233 0.000001000.00000 163 D83 0.01676 0.04201 0.000001000.00000 164 D84 -0.05358 0.11377 0.000001000.00000 165 D85 -0.07406 0.09152 0.000001000.00000 166 D86 -0.11244 0.10665 0.000001000.00000 167 D87 0.00066 -0.00276 0.000001000.00000 168 D88 -0.01536 0.01019 0.000001000.00000 169 D89 0.01531 -0.00552 0.000001000.00000 170 D90 0.01330 -0.01893 0.000001000.00000 171 D91 -0.00272 -0.00599 0.000001000.00000 172 D92 0.02795 -0.02170 0.000001000.00000 173 D93 -0.01506 0.00189 0.000001000.00000 174 D94 -0.03108 0.01484 0.000001000.00000 175 D95 -0.00042 -0.00088 0.000001000.00000 176 D96 0.03472 -0.07166 0.000001000.00000 177 D97 0.09553 -0.06398 0.000001000.00000 178 D98 0.05491 -0.04890 0.000001000.00000 RFO step: Lambda0=9.463084250D-05 Lambda=-3.21295142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.03696469 RMS(Int)= 0.00180612 Iteration 2 RMS(Cart)= 0.00155356 RMS(Int)= 0.00081007 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00081006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67468 0.00184 0.00000 0.00786 0.00793 2.68261 R2 2.66988 0.00155 0.00000 0.00620 0.00609 2.67597 R3 2.06057 0.00012 0.00000 0.00262 0.00262 2.06319 R4 2.67255 -0.00283 0.00000 -0.00680 -0.00602 2.66654 R5 2.81623 0.00036 0.00000 0.00900 0.00944 2.82567 R6 4.27473 0.00237 0.00000 -0.02710 -0.02639 4.24834 R7 2.05901 0.00008 0.00000 0.00261 0.00261 2.06161 R8 2.81283 0.00044 0.00000 0.00920 0.00967 2.82250 R9 4.46166 0.00053 0.00000 -0.05033 -0.05042 4.41123 R10 2.30237 0.00028 0.00000 0.00118 0.00177 2.30414 R11 2.30150 0.00011 0.00000 0.00161 0.00243 2.30393 R12 4.00042 0.00892 0.00000 0.10432 0.10396 4.10438 R13 4.21584 0.00810 0.00000 0.09108 0.09023 4.30608 R14 2.59239 0.00196 0.00000 0.02418 0.02376 2.61615 R15 2.09267 -0.00004 0.00000 -0.00731 -0.00731 2.08536 R16 2.81525 0.00070 0.00000 0.00911 0.00886 2.82411 R17 2.68770 0.00001 0.00000 0.00558 0.00539 2.69309 R18 2.06717 0.00205 0.00000 0.00841 0.00841 2.07558 R19 2.59585 0.00162 0.00000 0.02218 0.02244 2.61829 R20 2.06632 0.00207 0.00000 0.00859 0.00859 2.07491 R21 2.09644 -0.00037 0.00000 -0.00858 -0.00858 2.08787 R22 2.81718 0.00062 0.00000 0.00939 0.00968 2.82686 R23 2.12620 0.00121 0.00000 0.00281 0.00227 2.12846 R24 2.12694 0.00054 0.00000 0.00531 0.00531 2.13226 R25 2.90488 -0.00432 0.00000 -0.01635 -0.01692 2.88796 R26 2.12414 0.00128 0.00000 0.00214 0.00134 2.12548 R27 2.12773 0.00053 0.00000 0.00527 0.00527 2.13300 A1 1.81033 0.00177 0.00000 0.02857 0.02744 1.83776 A2 2.04916 0.00601 0.00000 0.07510 0.07686 2.12602 A3 2.24850 -0.00620 0.00000 -0.06377 -0.06592 2.18259 A4 1.75519 -0.00618 0.00000 -0.08792 -0.08997 1.66522 A5 1.84566 0.00161 0.00000 0.01185 0.01118 1.85685 A6 1.78314 0.00311 0.00000 0.03760 0.03806 1.82120 A7 1.66906 0.00144 0.00000 0.02123 0.01988 1.68894 A8 2.06381 0.00598 0.00000 0.07087 0.07132 2.13513 A9 1.84684 0.00141 0.00000 0.01031 0.00975 1.85659 A10 1.88029 0.00075 0.00000 0.00776 0.00797 1.88825 A11 2.24507 -0.00593 0.00000 -0.05844 -0.05930 2.18577 A12 1.68031 -0.00582 0.00000 -0.08289 -0.08308 1.59723 A13 1.64218 0.00226 0.00000 0.03409 0.03352 1.67569 A14 1.86094 0.00005 0.00000 0.00793 0.00634 1.86728 A15 2.00417 -0.00045 0.00000 -0.00207 -0.00175 2.00242 A16 2.41805 0.00036 0.00000 -0.00634 -0.00669 2.41136 A17 1.86329 0.00003 0.00000 0.00756 0.00605 1.86934 A18 2.01060 -0.00023 0.00000 0.00006 0.00069 2.01129 A19 2.40924 0.00024 0.00000 -0.00706 -0.00776 2.40147 A20 1.46395 -0.00199 0.00000 -0.03008 -0.03058 1.43337 A21 1.34301 -0.00055 0.00000 -0.01693 -0.01824 1.32477 A22 1.65337 -0.00166 0.00000 -0.03004 -0.03113 1.62224 A23 1.76255 -0.00121 0.00000 -0.02279 -0.02184 1.74071 A24 1.69611 -0.00221 0.00000 -0.02165 -0.02260 1.67351 A25 2.03918 0.00426 0.00000 0.04499 0.04433 2.08351 A26 2.17293 -0.00453 0.00000 -0.03701 -0.03834 2.13458 A27 1.98235 0.00247 0.00000 0.02463 0.02400 2.00635 A28 2.02167 0.00258 0.00000 0.02822 0.02826 2.04994 A29 2.12994 0.00018 0.00000 -0.00616 -0.00648 2.12346 A30 2.13011 -0.00286 0.00000 -0.02401 -0.02435 2.10575 A31 2.01509 0.00275 0.00000 0.03034 0.03105 2.04614 A32 2.13346 -0.00296 0.00000 -0.02542 -0.02609 2.10737 A33 2.13216 0.00006 0.00000 -0.00761 -0.00836 2.12380 A34 1.71295 -0.00270 0.00000 -0.04402 -0.04559 1.66737 A35 1.65034 0.00129 0.00000 0.00971 0.01032 1.66066 A36 1.75265 -0.00281 0.00000 -0.02981 -0.03148 1.72117 A37 2.03457 0.00414 0.00000 0.04588 0.04551 2.08008 A38 2.17411 -0.00437 0.00000 -0.03877 -0.04102 2.13308 A39 1.97863 0.00253 0.00000 0.02631 0.02632 2.00495 A40 1.80514 0.00001 0.00000 0.02087 0.02173 1.82687 A41 1.87614 -0.00080 0.00000 -0.00777 -0.00826 1.86788 A42 1.94022 0.00343 0.00000 0.03088 0.03134 1.97155 A43 1.87287 -0.00093 0.00000 -0.02068 -0.02047 1.85240 A44 2.11065 -0.00182 0.00000 -0.03397 -0.03566 2.07499 A45 1.84788 0.00001 0.00000 0.01026 0.01018 1.85805 A46 2.38045 -0.00011 0.00000 -0.01326 -0.01507 2.36538 A47 1.93814 0.00338 0.00000 0.03469 0.03533 1.97346 A48 1.82254 0.00062 0.00000 0.02059 0.02185 1.84438 A49 1.86905 -0.00103 0.00000 -0.00950 -0.01006 1.85899 A50 2.10527 -0.00240 0.00000 -0.04031 -0.04247 2.06280 A51 1.85375 0.00014 0.00000 0.00927 0.00917 1.86292 A52 1.86282 -0.00082 0.00000 -0.01494 -0.01464 1.84818 A53 2.40663 -0.00257 0.00000 -0.03840 -0.03982 2.36681 D1 0.57309 -0.00689 0.00000 -0.09096 -0.09192 0.48117 D2 -2.56118 -0.00230 0.00000 -0.04122 -0.04209 -2.60328 D3 -0.56759 0.00697 0.00000 0.09225 0.09319 -0.47440 D4 2.58288 0.00254 0.00000 0.04266 0.04336 2.62624 D5 -0.00966 -0.00027 0.00000 -0.00269 -0.00324 -0.01290 D6 2.65587 0.00016 0.00000 0.01519 0.01649 2.67237 D7 -1.88731 0.00344 0.00000 0.05932 0.06031 -1.82700 D8 -2.65645 -0.00033 0.00000 -0.01614 -0.01790 -2.67436 D9 0.00908 0.00011 0.00000 0.00174 0.00183 0.01091 D10 1.74909 0.00339 0.00000 0.04587 0.04565 1.79473 D11 1.89011 -0.00330 0.00000 -0.05416 -0.05551 1.83459 D12 -1.72755 -0.00287 0.00000 -0.03628 -0.03578 -1.76333 D13 0.01246 0.00041 0.00000 0.00785 0.00803 0.02050 D14 -2.22326 -0.00960 0.00000 -0.13386 -0.13200 -2.35526 D15 0.90632 -0.00361 0.00000 -0.06665 -0.06504 0.84128 D16 0.34655 -0.00432 0.00000 -0.05973 -0.06028 0.28627 D17 -2.80706 0.00167 0.00000 0.00748 0.00668 -2.80038 D18 2.16778 -0.00031 0.00000 -0.01134 -0.01125 2.15653 D19 -0.98582 0.00568 0.00000 0.05587 0.05571 -0.93011 D20 1.02834 0.00783 0.00000 0.08364 0.08230 1.11063 D21 -1.02578 0.00378 0.00000 0.04197 0.04139 -0.98439 D22 -3.02915 0.00134 0.00000 0.01766 0.01745 -3.01170 D23 -1.08841 0.00250 0.00000 0.02147 0.02082 -1.06759 D24 3.14065 -0.00155 0.00000 -0.02019 -0.02009 3.12057 D25 1.13728 -0.00399 0.00000 -0.04451 -0.04402 1.09326 D26 -2.96417 -0.00008 0.00000 -0.00271 -0.00381 -2.96798 D27 1.26490 -0.00413 0.00000 -0.04438 -0.04472 1.22018 D28 -0.73847 -0.00656 0.00000 -0.06869 -0.06865 -0.80712 D29 -0.36112 0.00418 0.00000 0.05691 0.05731 -0.30382 D30 2.77044 -0.00212 0.00000 -0.01123 -0.01051 2.75993 D31 2.23736 0.00949 0.00000 0.12901 0.12710 2.36446 D32 -0.91426 0.00319 0.00000 0.06088 0.05928 -0.85498 D33 -2.27631 0.00240 0.00000 0.03576 0.03548 -2.24083 D34 0.85526 -0.00390 0.00000 -0.03237 -0.03234 0.82292 D35 1.05101 -0.00275 0.00000 -0.02748 -0.02703 1.02398 D36 3.11963 0.00099 0.00000 0.00668 0.00709 3.12671 D37 -1.14252 0.00268 0.00000 0.02111 0.02141 -1.12111 D38 -1.08435 -0.00697 0.00000 -0.07096 -0.07125 -1.15560 D39 0.98427 -0.00323 0.00000 -0.03680 -0.03714 0.94714 D40 3.00531 -0.00154 0.00000 -0.02238 -0.02281 2.98250 D41 2.93672 -0.00029 0.00000 -0.00284 -0.00248 2.93424 D42 -1.27784 0.00344 0.00000 0.03132 0.03163 -1.24621 D43 0.74319 0.00513 0.00000 0.04574 0.04595 0.78915 D44 1.84929 -0.00424 0.00000 -0.05864 -0.05870 1.79059 D45 -1.28171 0.00240 0.00000 0.01326 0.01269 -1.26903 D46 -1.75101 0.00378 0.00000 0.05480 0.05517 -1.69584 D47 1.40329 -0.00256 0.00000 -0.01635 -0.01561 1.38769 D48 0.41411 0.00474 0.00000 0.08463 0.08439 0.49849 D49 -0.62135 -0.00529 0.00000 -0.09243 -0.09204 -0.71339 D50 -1.17000 0.00066 0.00000 -0.00082 -0.00138 -1.17138 D51 1.91454 -0.00145 0.00000 -0.03953 -0.04024 1.87430 D52 -2.99987 0.00201 0.00000 0.03170 0.03251 -2.96736 D53 0.08468 -0.00010 0.00000 -0.00701 -0.00636 0.07832 D54 0.61141 -0.00432 0.00000 -0.05778 -0.05735 0.55406 D55 -2.58723 -0.00644 0.00000 -0.09649 -0.09622 -2.68345 D56 -1.12554 -0.00090 0.00000 -0.00277 -0.00224 -1.12777 D57 -3.10342 0.00046 0.00000 0.01416 0.01444 -3.08899 D58 1.16491 -0.00092 0.00000 -0.01009 -0.00996 1.15495 D59 -2.88490 0.00395 0.00000 0.05977 0.05967 -2.82524 D60 1.42039 0.00530 0.00000 0.07671 0.07634 1.49673 D61 -0.59446 0.00392 0.00000 0.05245 0.05194 -0.54252 D62 0.71302 -0.00271 0.00000 -0.03266 -0.03230 0.68072 D63 -1.26487 -0.00136 0.00000 -0.01573 -0.01562 -1.28049 D64 3.00346 -0.00273 0.00000 -0.03999 -0.04002 2.96344 D65 0.00861 0.00004 0.00000 0.00307 0.00331 0.01192 D66 3.07616 -0.00210 0.00000 -0.03736 -0.03694 3.03922 D67 -3.07593 0.00205 0.00000 0.04114 0.04114 -3.03478 D68 -0.00838 -0.00009 0.00000 0.00071 0.00090 -0.00748 D69 1.27328 -0.00295 0.00000 -0.02958 -0.02822 1.24506 D70 3.00612 -0.00197 0.00000 -0.03144 -0.03224 2.97388 D71 -0.62375 0.00440 0.00000 0.05744 0.05674 -0.56701 D72 -1.79433 -0.00067 0.00000 0.01165 0.01324 -1.78109 D73 -0.06149 0.00031 0.00000 0.00979 0.00921 -0.05228 D74 2.59182 0.00668 0.00000 0.09867 0.09820 2.69002 D75 -1.28392 0.00312 0.00000 0.03668 0.03583 -1.24810 D76 1.01107 0.00284 0.00000 0.02442 0.02294 1.03400 D77 2.98256 0.00177 0.00000 0.01287 0.01187 2.99443 D78 0.59328 -0.00432 0.00000 -0.05896 -0.05824 0.53504 D79 2.88827 -0.00461 0.00000 -0.07122 -0.07114 2.81713 D80 -1.42342 -0.00568 0.00000 -0.08277 -0.08220 -1.50562 D81 -3.02298 0.00234 0.00000 0.03296 0.03295 -2.99003 D82 -0.72799 0.00206 0.00000 0.02071 0.02006 -0.70793 D83 1.24351 0.00099 0.00000 0.00915 0.00899 1.25250 D84 0.80086 -0.00261 0.00000 -0.06178 -0.06132 0.73954 D85 2.78112 -0.00387 0.00000 -0.06940 -0.06934 2.71178 D86 -1.38354 -0.00601 0.00000 -0.09855 -0.09753 -1.48108 D87 0.00431 0.00027 0.00000 0.00399 0.00387 0.00819 D88 -2.13446 -0.00181 0.00000 -0.02471 -0.02432 -2.15879 D89 2.03047 0.00086 0.00000 0.01577 0.01606 2.04653 D90 2.12466 0.00202 0.00000 0.03488 0.03423 2.15890 D91 -0.01411 -0.00007 0.00000 0.00618 0.00604 -0.00808 D92 -2.13237 0.00261 0.00000 0.04666 0.04642 -2.08595 D93 -2.02795 -0.00053 0.00000 -0.00843 -0.00891 -2.03686 D94 2.11645 -0.00261 0.00000 -0.03713 -0.03710 2.07935 D95 -0.00180 0.00006 0.00000 0.00335 0.00328 0.00148 D96 -0.54761 0.00178 0.00000 0.05304 0.05218 -0.49543 D97 1.64581 0.00522 0.00000 0.08977 0.08838 1.73419 D98 -2.52355 0.00300 0.00000 0.06079 0.06012 -2.46343 Item Value Threshold Converged? Maximum Force 0.009603 0.000450 NO RMS Force 0.003281 0.000300 NO Maximum Displacement 0.162263 0.001800 NO RMS Displacement 0.037453 0.001200 NO Predicted change in Energy=-2.033042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.232232 0.099054 0.074701 2 6 0 0.320800 0.762753 -1.105392 3 1 0 -0.020634 1.332330 -1.972003 4 6 0 0.354287 -0.647917 -1.108645 5 1 0 0.031378 -1.237268 -1.968054 6 6 0 1.421857 -1.045996 -0.142891 7 6 0 1.379965 1.207724 -0.148294 8 8 0 1.726998 -2.020848 0.522872 9 8 0 1.653739 2.210358 0.489038 10 6 0 -1.436191 -1.422248 0.173412 11 6 0 -2.373415 -0.781725 -0.619003 12 6 0 -2.382679 0.643289 -0.604015 13 6 0 -1.441641 1.275159 0.192799 14 1 0 -1.287442 -2.510197 0.063812 15 1 0 -3.025983 -1.338740 -1.304760 16 1 0 -3.036595 1.207502 -1.281991 17 1 0 -1.311950 2.369150 0.108770 18 6 0 -0.957900 -0.847652 1.467425 19 1 0 0.002199 -1.394904 1.685031 20 1 0 -1.690096 -1.170550 2.262902 21 6 0 -0.954965 0.680561 1.476289 22 1 0 0.010416 1.208690 1.709089 23 1 0 -1.683934 1.002394 2.275705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.342368 0.000000 3 H 3.284109 1.091792 0.000000 4 C 2.341997 1.411070 2.192562 0.000000 5 H 3.286694 2.197278 2.570127 1.090957 0.000000 6 C 1.419575 2.326007 3.329094 1.493605 2.302441 7 C 1.416063 1.495281 2.302850 2.327593 3.332896 8 O 2.224882 3.518106 4.530168 2.535967 3.113493 9 O 2.227989 2.532686 3.103415 3.522911 4.533815 10 C 3.972585 3.081653 3.767533 2.334324 2.602663 11 C 4.740145 3.143371 3.440264 2.774529 2.794724 12 C 4.696195 2.752172 2.815213 3.068036 3.350338 13 C 3.859341 2.248124 2.590154 2.935530 3.626480 14 H 4.381371 3.829579 4.529277 2.745545 2.736441 15 H 5.623076 3.956890 4.075776 3.455708 3.130129 16 H 5.552459 3.391326 3.096404 3.869200 3.982466 17 H 4.209004 2.592407 2.659343 3.655288 4.373096 18 C 3.607336 3.293610 4.178571 2.897907 3.596246 19 H 3.130194 3.541674 4.562042 2.913174 3.656601 20 H 4.667416 4.373417 5.194799 3.977433 4.568250 21 C 3.529989 2.880870 3.631597 3.187613 4.063795 22 H 2.973043 2.866445 3.683299 3.391882 4.416393 23 H 4.582226 3.938046 4.573669 4.281553 5.095867 6 7 8 9 10 6 C 0.000000 7 C 2.254116 0.000000 8 O 1.219298 3.315806 0.000000 9 O 3.325199 1.219188 4.231975 0.000000 10 C 2.900009 3.866650 3.238243 4.779447 0.000000 11 C 3.834137 4.274030 4.433136 5.137926 1.384405 12 C 4.188176 3.831939 5.025629 4.465775 2.401390 13 C 3.701361 2.842948 4.583982 3.247112 2.697482 14 H 3.086569 4.580719 3.088212 5.578082 1.103527 15 H 4.606399 5.218646 5.137737 6.141140 2.172419 16 H 5.123826 4.559745 6.030887 5.112875 3.405154 17 H 4.381809 2.943025 5.355256 2.994183 3.793983 18 C 2.880226 3.507240 3.078514 4.138759 1.494454 19 H 2.340612 3.468860 2.171947 4.141968 2.086794 20 H 3.935430 4.571141 3.927753 5.075271 2.119855 21 C 3.354404 2.892935 3.924224 3.181239 2.520093 22 H 3.241235 2.307713 3.844955 2.278679 3.372359 23 H 4.437504 3.912213 4.883325 3.973842 3.218679 11 12 13 14 15 11 C 0.000000 12 C 1.425123 0.000000 13 C 2.399583 1.385541 0.000000 14 H 2.152484 3.404410 3.790691 0.000000 15 H 1.098350 2.198482 3.403717 2.503562 0.000000 16 H 2.199179 1.097995 2.173352 4.323425 2.546366 17 H 3.403582 2.152468 1.104851 4.879615 4.322548 18 C 2.522144 2.922972 2.522896 2.200632 3.493300 19 H 3.365725 3.883505 3.382406 2.352744 4.255807 20 H 2.987220 3.462499 3.213807 2.606296 3.813278 21 C 2.922418 2.523375 1.495911 3.505220 4.012595 22 H 3.881290 3.375949 2.100482 4.268664 4.979196 23 H 3.469553 2.984961 2.114617 4.169888 4.483496 16 17 18 19 20 16 H 0.000000 17 H 2.501607 0.000000 18 C 4.012969 3.509859 0.000000 19 H 4.980964 4.287153 1.126334 0.000000 20 H 4.475987 4.160860 1.128343 1.802257 0.000000 21 C 3.495563 2.202017 1.528241 2.295057 2.141446 22 H 4.269758 2.378306 2.285734 2.603718 2.976446 23 H 3.811688 2.588823 2.145486 2.989812 2.172991 21 22 23 21 C 0.000000 22 H 1.124756 0.000000 23 H 1.128733 1.798452 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 8 0 -2.265975 0.133806 -0.087758 2 6 0 -0.392770 -0.758129 -1.175068 3 1 0 -0.081709 -1.389570 -2.009653 4 6 0 -0.284456 0.647877 -1.225415 5 1 0 0.124197 1.170998 -2.091172 6 6 0 -1.338074 1.184318 -0.312740 7 6 0 -1.522310 -1.061183 -0.243315 8 8 0 -1.565747 2.207946 0.309383 9 8 0 -1.916213 -2.008148 0.415865 10 6 0 1.531263 1.286584 0.095299 11 6 0 2.425209 0.528212 -0.641118 12 6 0 2.290982 -0.889235 -0.579468 13 6 0 1.265463 -1.395626 0.202583 14 1 0 1.496105 2.379265 -0.054982 15 1 0 3.152689 0.992754 -1.320344 16 1 0 2.907073 -1.539524 -1.214409 17 1 0 1.029538 -2.473687 0.149497 18 6 0 0.955198 0.809184 1.388988 19 1 0 0.048166 1.456379 1.553482 20 1 0 1.689370 1.086349 2.199746 21 6 0 0.798690 -0.709898 1.447432 22 1 0 -0.221969 -1.131018 1.661882 23 1 0 1.464850 -1.073408 2.282974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472057 0.8657148 0.6854225 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 470.1713372643 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003485 0.002957 -0.005970 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.300038427357E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011231240 0.000111627 0.014380868 2 6 0.008464159 -0.027789880 -0.002598488 3 1 -0.003892325 0.007250570 0.007826089 4 6 0.008851631 0.022508045 -0.001020267 5 1 -0.003391192 -0.006963769 0.007725227 6 6 0.005231122 0.001035929 -0.010577000 7 6 0.005762645 0.000691213 -0.010671972 8 8 0.002419801 -0.005819661 -0.008020939 9 8 0.000725369 0.004768266 -0.006600018 10 6 -0.020531904 0.000725865 -0.001955860 11 6 0.011470688 0.006668791 0.010980253 12 6 0.011746154 -0.007645744 0.009964404 13 6 -0.020966245 0.004483365 0.000212501 14 1 0.002577052 0.001171095 -0.001183498 15 1 0.002779284 0.001162392 -0.002315095 16 1 0.002158879 -0.001027555 -0.001871762 17 1 0.001452628 -0.001010747 -0.000016609 18 6 -0.003587451 0.000482854 -0.010700514 19 1 0.000182401 0.013743068 0.009143096 20 1 0.001207733 -0.002297842 -0.000358845 21 6 -0.003839578 -0.001022561 -0.009466678 22 1 0.001090051 -0.012809026 0.007175112 23 1 0.001320338 0.001583703 -0.000050005 ------------------------------------------------------------------- Cartesian Forces: Max 0.027789880 RMS 0.008274809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014878181 RMS 0.003013629 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 --- -0.08135 0.00500 0.00611 0.00791 0.01041 Eigenvalues --- 0.01088 0.01434 0.01836 0.02086 0.02281 Eigenvalues --- 0.02533 0.02756 0.02811 0.03191 0.03338 Eigenvalues --- 0.03581 0.03745 0.03852 0.04621 0.05072 Eigenvalues --- 0.05270 0.06289 0.06484 0.06910 0.07026 Eigenvalues --- 0.07447 0.08159 0.08475 0.08927 0.09955 Eigenvalues --- 0.11005 0.11774 0.12289 0.14656 0.15498 Eigenvalues --- 0.15870 0.16230 0.17893 0.19546 0.19627 Eigenvalues --- 0.20834 0.23643 0.24146 0.27100 0.27634 Eigenvalues --- 0.28356 0.29702 0.30056 0.32435 0.33957 Eigenvalues --- 0.34800 0.35825 0.35830 0.35885 0.35952 Eigenvalues --- 0.36021 0.36328 0.37070 0.37270 0.54905 Eigenvalues --- 0.58100 1.02222 1.040691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 R12 D55 1 0.52777 0.49716 0.20609 -0.14420 -0.14030 D74 D8 R4 D6 D54 1 0.13735 -0.12837 -0.12827 0.12436 -0.11819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07313 -0.00825 0.00626 -0.08135 2 R2 0.06934 -0.00918 0.00121 0.00500 3 R3 0.00226 -0.00428 -0.00387 0.00611 4 R4 -0.03051 -0.12827 0.01085 0.00791 5 R5 -0.00388 -0.01958 -0.00574 0.01041 6 R6 -0.17458 0.49716 0.01647 0.01088 7 R7 0.00208 -0.00514 0.00413 0.01434 8 R8 -0.00217 -0.02160 -0.00709 0.01836 9 R9 -0.20301 0.52777 -0.00021 0.02086 10 R10 -0.00397 -0.00958 -0.00044 0.02281 11 R11 0.00095 -0.01085 0.00010 0.02533 12 R12 0.25803 -0.14420 0.00307 0.02756 13 R13 0.23240 -0.11197 0.00477 0.02811 14 R14 -0.00541 -0.07276 0.00854 0.03191 15 R15 0.00492 -0.00147 0.00325 0.03338 16 R16 -0.01467 0.00026 -0.00335 0.03581 17 R17 -0.32424 0.20609 -0.00793 0.03745 18 R18 0.00561 0.01231 0.00613 0.03852 19 R19 -0.00288 -0.07056 0.00757 0.04621 20 R20 0.00554 0.01205 -0.00278 0.05072 21 R21 0.00520 -0.00392 -0.00090 0.05270 22 R22 -0.00874 -0.00116 -0.00313 0.06289 23 R23 0.01156 0.00767 -0.00071 0.06484 24 R24 0.00973 0.00895 0.00074 0.06910 25 R25 -0.25303 0.03474 0.00221 0.07026 26 R26 0.00749 0.00881 -0.00016 0.07447 27 R27 0.00981 0.00947 0.00196 0.08159 28 A1 0.08646 -0.04621 0.00049 0.08475 29 A2 0.07826 0.03012 0.00051 0.08927 30 A3 -0.14411 0.02544 0.00156 0.09955 31 A4 -0.06874 -0.04592 -0.00383 0.11005 32 A5 0.05533 0.00870 -0.00098 0.11774 33 A6 0.04484 -0.00945 0.00401 0.12289 34 A7 0.04648 -0.06898 0.00129 0.14656 35 A8 0.07462 0.03136 -0.00379 0.15498 36 A9 0.05023 0.01011 0.00011 0.15870 37 A10 0.00150 0.00973 0.00144 0.16230 38 A11 -0.13372 0.01917 0.00059 0.17893 39 A12 -0.05216 -0.05848 -0.00045 0.19546 40 A13 0.05891 -0.07262 -0.00076 0.19627 41 A14 -0.04420 -0.00466 0.00047 0.20834 42 A15 0.02102 -0.02441 -0.00019 0.23643 43 A16 0.01591 0.02806 0.00070 0.24146 44 A17 -0.04610 -0.00465 -0.01009 0.27100 45 A18 0.02879 -0.02373 -0.00030 0.27634 46 A19 0.01219 0.02776 -0.00337 0.28356 47 A20 -0.08805 0.08440 0.00032 0.29702 48 A21 -0.05799 0.06710 -0.00106 0.30056 49 A22 -0.01556 -0.05238 0.00064 0.32435 50 A23 -0.00480 -0.02516 0.00354 0.33957 51 A24 -0.01286 -0.05662 -0.02038 0.34800 52 A25 0.08924 0.02003 -0.00018 0.35825 53 A26 -0.13805 0.02427 -0.00124 0.35830 54 A27 0.05872 0.00500 -0.00009 0.35885 55 A28 0.08123 0.00547 -0.00609 0.35952 56 A29 -0.02557 0.00529 -0.00015 0.36021 57 A30 -0.05788 -0.01257 -0.00086 0.36328 58 A31 0.08317 0.00371 0.00009 0.37070 59 A32 -0.05874 -0.01216 -0.00720 0.37270 60 A33 -0.02744 0.00590 -0.00031 0.54905 61 A34 -0.02710 -0.04285 -0.00782 0.58100 62 A35 0.03253 -0.04718 -0.00195 1.02222 63 A36 -0.02290 -0.04721 -0.00219 1.04069 64 A37 0.08916 0.02076 0.000001000.00000 65 A38 -0.14338 0.02549 0.000001000.00000 66 A39 0.06372 0.00613 0.000001000.00000 67 A40 -0.02347 -0.02280 0.000001000.00000 68 A41 -0.00244 -0.01676 0.000001000.00000 69 A42 0.05951 0.02633 0.000001000.00000 70 A43 -0.00786 0.01033 0.000001000.00000 71 A44 -0.01023 -0.00188 0.000001000.00000 72 A45 -0.01814 0.00227 0.000001000.00000 73 A46 -0.01276 0.06351 0.000001000.00000 74 A47 0.06213 0.02261 0.000001000.00000 75 A48 -0.01819 -0.02373 0.000001000.00000 76 A49 -0.00455 -0.01387 0.000001000.00000 77 A50 -0.01914 0.00650 0.000001000.00000 78 A51 -0.01770 0.00314 0.000001000.00000 79 A52 -0.00522 0.00230 0.000001000.00000 80 A53 -0.04897 0.07198 0.000001000.00000 81 D1 -0.17211 0.05518 0.000001000.00000 82 D2 -0.07531 0.06737 0.000001000.00000 83 D3 0.17330 -0.05703 0.000001000.00000 84 D4 0.07615 -0.06795 0.000001000.00000 85 D5 -0.00533 -0.00141 0.000001000.00000 86 D6 -0.06288 0.12436 0.000001000.00000 87 D7 0.02352 0.05095 0.000001000.00000 88 D8 0.05937 -0.12837 0.000001000.00000 89 D9 0.00182 -0.00260 0.000001000.00000 90 D10 0.08821 -0.07602 0.000001000.00000 91 D11 -0.02498 -0.05259 0.000001000.00000 92 D12 -0.08253 0.07318 0.000001000.00000 93 D13 0.00387 -0.00023 0.000001000.00000 94 D14 -0.12877 -0.08843 0.000001000.00000 95 D15 0.00161 -0.07148 0.000001000.00000 96 D16 -0.11488 0.04524 0.000001000.00000 97 D17 0.01550 0.06218 0.000001000.00000 98 D18 -0.03925 0.01329 0.000001000.00000 99 D19 0.09114 0.03024 0.000001000.00000 100 D20 0.15803 -0.00060 0.000001000.00000 101 D21 0.06632 -0.00713 0.000001000.00000 102 D22 -0.00201 0.00489 0.000001000.00000 103 D23 0.08685 -0.01283 0.000001000.00000 104 D24 -0.00485 -0.01936 0.000001000.00000 105 D25 -0.07319 -0.00734 0.000001000.00000 106 D26 0.00454 0.00146 0.000001000.00000 107 D27 -0.08716 -0.00507 0.000001000.00000 108 D28 -0.15550 0.00695 0.000001000.00000 109 D29 0.11287 -0.04071 0.000001000.00000 110 D30 -0.01975 -0.06066 0.000001000.00000 111 D31 0.12540 0.09374 0.000001000.00000 112 D32 -0.00723 0.07379 0.000001000.00000 113 D33 0.07903 -0.02757 0.000001000.00000 114 D34 -0.05359 -0.04752 0.000001000.00000 115 D35 -0.08543 0.01373 0.000001000.00000 116 D36 0.00190 0.01824 0.000001000.00000 117 D37 0.05855 0.00456 0.000001000.00000 118 D38 -0.14490 0.00168 0.000001000.00000 119 D39 -0.05757 0.00619 0.000001000.00000 120 D40 -0.00092 -0.00750 0.000001000.00000 121 D41 -0.00828 -0.00117 0.000001000.00000 122 D42 0.07905 0.00334 0.000001000.00000 123 D43 0.13570 -0.01034 0.000001000.00000 124 D44 -0.10641 0.00884 0.000001000.00000 125 D45 0.03519 0.02905 0.000001000.00000 126 D46 0.08787 0.00763 0.000001000.00000 127 D47 -0.05154 -0.00971 0.000001000.00000 128 D48 0.09428 -0.05570 0.000001000.00000 129 D49 -0.08330 0.01595 0.000001000.00000 130 D50 0.01811 -0.02039 0.000001000.00000 131 D51 -0.01118 -0.04250 0.000001000.00000 132 D52 0.01664 0.03608 0.000001000.00000 133 D53 -0.01266 0.01397 0.000001000.00000 134 D54 -0.02810 -0.11819 0.000001000.00000 135 D55 -0.05739 -0.14030 0.000001000.00000 136 D56 -0.02823 0.01445 0.000001000.00000 137 D57 -0.00811 0.01972 0.000001000.00000 138 D58 -0.01761 0.01282 0.000001000.00000 139 D59 0.02422 0.10952 0.000001000.00000 140 D60 0.04435 0.11479 0.000001000.00000 141 D61 0.03485 0.10789 0.000001000.00000 142 D62 -0.02725 -0.04127 0.000001000.00000 143 D63 -0.00713 -0.03601 0.000001000.00000 144 D64 -0.01663 -0.04290 0.000001000.00000 145 D65 0.00373 0.00254 0.000001000.00000 146 D66 -0.02702 -0.02179 0.000001000.00000 147 D67 0.03094 0.02339 0.000001000.00000 148 D68 0.00019 -0.00093 0.000001000.00000 149 D69 -0.05625 0.03210 0.000001000.00000 150 D70 -0.01756 -0.04365 0.000001000.00000 151 D71 0.02620 0.11152 0.000001000.00000 152 D72 -0.02310 0.05794 0.000001000.00000 153 D73 0.01559 -0.01782 0.000001000.00000 154 D74 0.05935 0.13735 0.000001000.00000 155 D75 0.05339 -0.02453 0.000001000.00000 156 D76 0.05945 -0.01840 0.000001000.00000 157 D77 0.04371 -0.03205 0.000001000.00000 158 D78 -0.03680 -0.10125 0.000001000.00000 159 D79 -0.03074 -0.09512 0.000001000.00000 160 D80 -0.04649 -0.10877 0.000001000.00000 161 D81 0.01321 0.05064 0.000001000.00000 162 D82 0.01926 0.05677 0.000001000.00000 163 D83 0.00352 0.04312 0.000001000.00000 164 D84 -0.07916 0.10499 0.000001000.00000 165 D85 -0.09507 0.08076 0.000001000.00000 166 D86 -0.13183 0.09079 0.000001000.00000 167 D87 0.00063 -0.00230 0.000001000.00000 168 D88 -0.01466 0.00486 0.000001000.00000 169 D89 0.01825 -0.00476 0.000001000.00000 170 D90 0.01386 -0.01198 0.000001000.00000 171 D91 -0.00143 -0.00482 0.000001000.00000 172 D92 0.03147 -0.01443 0.000001000.00000 173 D93 -0.01771 0.00220 0.000001000.00000 174 D94 -0.03300 0.00936 0.000001000.00000 175 D95 -0.00010 -0.00025 0.000001000.00000 176 D96 0.04736 -0.06255 0.000001000.00000 177 D97 0.10154 -0.04779 0.000001000.00000 178 D98 0.06244 -0.03784 0.000001000.00000 RFO step: Lambda0=4.786022609D-04 Lambda=-2.26444018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.03509345 RMS(Int)= 0.00158119 Iteration 2 RMS(Cart)= 0.00123342 RMS(Int)= 0.00074717 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00074716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68261 -0.00421 0.00000 -0.00377 -0.00310 2.67951 R2 2.67597 -0.00441 0.00000 -0.00507 -0.00455 2.67143 R3 2.06319 -0.00121 0.00000 -0.00227 -0.00227 2.06091 R4 2.66654 -0.01435 0.00000 -0.04624 -0.04663 2.61991 R5 2.82567 -0.00432 0.00000 -0.00938 -0.00904 2.81663 R6 4.24834 0.00412 0.00000 -0.02624 -0.02665 4.22168 R7 2.06161 -0.00132 0.00000 -0.00255 -0.00255 2.05906 R8 2.82250 -0.00446 0.00000 -0.01070 -0.01037 2.81213 R9 4.41123 0.00176 0.00000 -0.06029 -0.06061 4.35063 R10 2.30414 -0.00168 0.00000 -0.00005 0.00095 2.30509 R11 2.30393 -0.00201 0.00000 0.00003 0.00132 2.30525 R12 4.10438 0.00723 0.00000 0.12552 0.12536 4.22974 R13 4.30608 0.00637 0.00000 0.11302 0.11249 4.41857 R14 2.61615 -0.01488 0.00000 -0.04584 -0.04558 2.57056 R15 2.08536 -0.00069 0.00000 -0.00823 -0.00823 2.07713 R16 2.82411 -0.00557 0.00000 -0.01942 -0.01977 2.80434 R17 2.69309 -0.00836 0.00000 -0.07186 -0.07095 2.62214 R18 2.07558 -0.00080 0.00000 -0.00098 -0.00098 2.07460 R19 2.61829 -0.01394 0.00000 -0.04259 -0.04198 2.57631 R20 2.07491 -0.00066 0.00000 -0.00031 -0.00031 2.07460 R21 2.08787 -0.00083 0.00000 -0.00886 -0.00886 2.07900 R22 2.82686 -0.00555 0.00000 -0.01917 -0.01939 2.80747 R23 2.12846 0.00001 0.00000 -0.00003 -0.00058 2.12788 R24 2.13226 -0.00038 0.00000 0.00096 0.00096 2.13322 R25 2.88796 -0.00704 0.00000 -0.05213 -0.05340 2.83455 R26 2.12548 0.00023 0.00000 0.00029 -0.00038 2.12510 R27 2.13300 -0.00044 0.00000 0.00068 0.00068 2.13367 A1 1.83776 -0.00180 0.00000 0.00744 0.00581 1.84357 A2 2.12602 0.00292 0.00000 0.05459 0.05487 2.18089 A3 2.18259 -0.00328 0.00000 -0.04239 -0.04349 2.13910 A4 1.66522 -0.00385 0.00000 -0.07990 -0.08002 1.58520 A5 1.85685 0.00142 0.00000 0.01081 0.01050 1.86735 A6 1.82120 0.00114 0.00000 0.02199 0.02204 1.84325 A7 1.68894 0.00090 0.00000 0.01927 0.01834 1.70728 A8 2.13513 0.00280 0.00000 0.05045 0.04945 2.18458 A9 1.85659 0.00119 0.00000 0.01019 0.01004 1.86663 A10 1.88825 -0.00062 0.00000 -0.00803 -0.00800 1.88025 A11 2.18577 -0.00294 0.00000 -0.03759 -0.03772 2.14805 A12 1.59723 -0.00340 0.00000 -0.07188 -0.07090 1.52633 A13 1.67569 0.00180 0.00000 0.03452 0.03407 1.70977 A14 1.86728 0.00106 0.00000 0.01209 0.01068 1.87795 A15 2.00242 -0.00015 0.00000 0.00438 0.00553 2.00795 A16 2.41136 -0.00108 0.00000 -0.01871 -0.01910 2.39227 A17 1.86934 0.00090 0.00000 0.01166 0.01028 1.87962 A18 2.01129 0.00001 0.00000 0.00521 0.00664 2.01794 A19 2.40147 -0.00102 0.00000 -0.01856 -0.01931 2.38216 A20 1.43337 0.00011 0.00000 -0.03501 -0.03575 1.39762 A21 1.32477 0.00095 0.00000 -0.02452 -0.02602 1.29875 A22 1.62224 -0.00134 0.00000 -0.01787 -0.01755 1.60469 A23 1.74071 -0.00156 0.00000 -0.02278 -0.02274 1.71797 A24 1.67351 0.00009 0.00000 -0.00237 -0.00285 1.67067 A25 2.08351 0.00215 0.00000 0.02011 0.02003 2.10354 A26 2.13458 -0.00156 0.00000 -0.01697 -0.01757 2.11701 A27 2.00635 0.00040 0.00000 0.01213 0.01192 2.01827 A28 2.04994 0.00233 0.00000 0.02033 0.02023 2.07017 A29 2.12346 -0.00065 0.00000 -0.00799 -0.00811 2.11535 A30 2.10575 -0.00177 0.00000 -0.01481 -0.01496 2.09080 A31 2.04614 0.00237 0.00000 0.02203 0.02230 2.06844 A32 2.10737 -0.00185 0.00000 -0.01617 -0.01645 2.09092 A33 2.12380 -0.00064 0.00000 -0.00862 -0.00892 2.11489 A34 1.66737 -0.00237 0.00000 -0.03543 -0.03524 1.63212 A35 1.66066 0.00031 0.00000 0.01158 0.01133 1.67200 A36 1.72117 -0.00053 0.00000 -0.01252 -0.01328 1.70789 A37 2.08008 0.00210 0.00000 0.02098 0.02113 2.10121 A38 2.13308 -0.00157 0.00000 -0.01799 -0.01903 2.11405 A39 2.00495 0.00054 0.00000 0.01194 0.01206 2.01701 A40 1.82687 0.00132 0.00000 0.03317 0.03409 1.86096 A41 1.86788 -0.00010 0.00000 -0.00054 -0.00087 1.86701 A42 1.97155 0.00038 0.00000 0.01013 0.01038 1.98193 A43 1.85240 -0.00035 0.00000 -0.01015 -0.00973 1.84267 A44 2.07499 -0.00146 0.00000 -0.04148 -0.04328 2.03171 A45 1.85805 0.00025 0.00000 0.01012 0.01037 1.86842 A46 2.36538 -0.00186 0.00000 -0.02130 -0.02420 2.34118 A47 1.97346 -0.00011 0.00000 0.01033 0.01064 1.98411 A48 1.84438 0.00197 0.00000 0.03127 0.03247 1.87685 A49 1.85899 -0.00010 0.00000 0.00001 -0.00050 1.85850 A50 2.06280 -0.00174 0.00000 -0.04429 -0.04650 2.01630 A51 1.86292 0.00038 0.00000 0.00895 0.00933 1.87226 A52 1.84818 -0.00033 0.00000 -0.00425 -0.00367 1.84451 A53 2.36681 -0.00379 0.00000 -0.04535 -0.04752 2.31929 D1 0.48117 -0.00513 0.00000 -0.08962 -0.09021 0.39096 D2 -2.60328 -0.00277 0.00000 -0.05869 -0.05850 -2.66178 D3 -0.47440 0.00520 0.00000 0.09157 0.09205 -0.38235 D4 2.62624 0.00297 0.00000 0.05896 0.05849 2.68472 D5 -0.01290 -0.00023 0.00000 -0.00230 -0.00264 -0.01554 D6 2.67237 0.00096 0.00000 0.03120 0.03256 2.70492 D7 -1.82700 0.00320 0.00000 0.07082 0.07168 -1.75532 D8 -2.67436 -0.00113 0.00000 -0.03056 -0.03231 -2.70666 D9 0.01091 0.00005 0.00000 0.00294 0.00289 0.01380 D10 1.79473 0.00230 0.00000 0.04256 0.04201 1.83674 D11 1.83459 -0.00296 0.00000 -0.06283 -0.06412 1.77047 D12 -1.76333 -0.00178 0.00000 -0.02933 -0.02892 -1.79225 D13 0.02050 0.00047 0.00000 0.01029 0.01020 0.03070 D14 -2.35526 -0.00580 0.00000 -0.12063 -0.11978 -2.47504 D15 0.84128 -0.00287 0.00000 -0.07810 -0.07708 0.76421 D16 0.28627 -0.00261 0.00000 -0.05623 -0.05690 0.22937 D17 -2.80038 0.00032 0.00000 -0.01370 -0.01420 -2.81457 D18 2.15653 -0.00078 0.00000 -0.02386 -0.02433 2.13221 D19 -0.93011 0.00215 0.00000 0.01867 0.01838 -0.91173 D20 1.11063 0.00374 0.00000 0.04336 0.04325 1.15388 D21 -0.98439 0.00193 0.00000 0.02578 0.02567 -0.95872 D22 -3.01170 0.00141 0.00000 0.01325 0.01329 -2.99840 D23 -1.06759 0.00173 0.00000 0.00848 0.00846 -1.05913 D24 3.12057 -0.00008 0.00000 -0.00909 -0.00911 3.11145 D25 1.09326 -0.00060 0.00000 -0.02162 -0.02149 1.07177 D26 -2.96798 -0.00029 0.00000 -0.01359 -0.01380 -2.98178 D27 1.22018 -0.00209 0.00000 -0.03116 -0.03137 1.18881 D28 -0.80712 -0.00262 0.00000 -0.04369 -0.04375 -0.85087 D29 -0.30382 0.00251 0.00000 0.05121 0.05197 -0.25185 D30 2.75993 -0.00062 0.00000 0.01082 0.01151 2.77144 D31 2.36446 0.00571 0.00000 0.11611 0.11508 2.47954 D32 -0.85498 0.00258 0.00000 0.07573 0.07463 -0.78036 D33 -2.24083 0.00227 0.00000 0.04522 0.04552 -2.19531 D34 0.82292 -0.00086 0.00000 0.00484 0.00506 0.82798 D35 1.02398 -0.00207 0.00000 -0.02093 -0.02101 1.00297 D36 3.12671 -0.00042 0.00000 -0.00802 -0.00753 3.11918 D37 -1.12111 -0.00029 0.00000 -0.00064 -0.00032 -1.12143 D38 -1.15560 -0.00352 0.00000 -0.04343 -0.04460 -1.20020 D39 0.94714 -0.00187 0.00000 -0.03052 -0.03112 0.91601 D40 2.98250 -0.00175 0.00000 -0.02314 -0.02391 2.95858 D41 2.93424 -0.00024 0.00000 0.00153 0.00113 2.93537 D42 -1.24621 0.00141 0.00000 0.01443 0.01461 -1.23160 D43 0.78915 0.00153 0.00000 0.02182 0.02182 0.81097 D44 1.79059 -0.00228 0.00000 -0.05694 -0.05718 1.73340 D45 -1.26903 0.00098 0.00000 -0.01454 -0.01466 -1.28368 D46 -1.69584 0.00206 0.00000 0.05303 0.05357 -1.64227 D47 1.38769 -0.00102 0.00000 0.00815 0.00844 1.39613 D48 0.49849 0.00415 0.00000 0.10912 0.10861 0.60710 D49 -0.71339 -0.00449 0.00000 -0.11177 -0.11110 -0.82448 D50 -1.17138 -0.00092 0.00000 -0.01447 -0.01448 -1.18586 D51 1.87430 -0.00214 0.00000 -0.04451 -0.04459 1.82971 D52 -2.96736 0.00130 0.00000 0.01887 0.01921 -2.94815 D53 0.07832 0.00007 0.00000 -0.01116 -0.01090 0.06742 D54 0.55406 -0.00191 0.00000 -0.03142 -0.03132 0.52274 D55 -2.68345 -0.00313 0.00000 -0.06146 -0.06143 -2.74488 D56 -1.12777 0.00106 0.00000 0.02431 0.02560 -1.10217 D57 -3.08899 0.00092 0.00000 0.02137 0.02174 -3.06724 D58 1.15495 0.00047 0.00000 0.00371 0.00369 1.15864 D59 -2.82524 0.00290 0.00000 0.05037 0.05132 -2.77391 D60 1.49673 0.00276 0.00000 0.04743 0.04747 1.54420 D61 -0.54252 0.00231 0.00000 0.02978 0.02942 -0.51310 D62 0.68072 -0.00056 0.00000 0.00015 0.00108 0.68180 D63 -1.28049 -0.00070 0.00000 -0.00279 -0.00278 -1.28327 D64 2.96344 -0.00115 0.00000 -0.02044 -0.02083 2.94262 D65 0.01192 0.00003 0.00000 0.00216 0.00233 0.01425 D66 3.03922 -0.00115 0.00000 -0.02504 -0.02495 3.01428 D67 -3.03478 0.00118 0.00000 0.03151 0.03164 -3.00314 D68 -0.00748 0.00000 0.00000 0.00431 0.00437 -0.00311 D69 1.24506 -0.00067 0.00000 -0.01172 -0.01137 1.23369 D70 2.97388 -0.00129 0.00000 -0.01494 -0.01543 2.95844 D71 -0.56701 0.00197 0.00000 0.03185 0.03157 -0.53544 D72 -1.78109 0.00061 0.00000 0.01625 0.01678 -1.76432 D73 -0.05228 -0.00002 0.00000 0.01303 0.01272 -0.03956 D74 2.69002 0.00325 0.00000 0.05982 0.05972 2.74974 D75 -1.24810 0.00093 0.00000 0.01847 0.01809 -1.23001 D76 1.03400 0.00015 0.00000 -0.00695 -0.00902 1.02498 D77 2.99443 0.00059 0.00000 0.00189 0.00104 2.99548 D78 0.53504 -0.00277 0.00000 -0.03837 -0.03803 0.49700 D79 2.81713 -0.00356 0.00000 -0.06379 -0.06514 2.75199 D80 -1.50562 -0.00311 0.00000 -0.05495 -0.05507 -1.56070 D81 -2.99003 0.00072 0.00000 0.00885 0.00920 -2.98083 D82 -0.70793 -0.00006 0.00000 -0.01657 -0.01791 -0.72584 D83 1.25250 0.00038 0.00000 -0.00773 -0.00784 1.24466 D84 0.73954 -0.00293 0.00000 -0.09613 -0.09561 0.64393 D85 2.71178 -0.00263 0.00000 -0.08675 -0.08609 2.62569 D86 -1.48108 -0.00353 0.00000 -0.10851 -0.10686 -1.58794 D87 0.00819 0.00021 0.00000 0.00510 0.00513 0.01331 D88 -2.15879 -0.00099 0.00000 -0.01053 -0.01010 -2.16889 D89 2.04653 0.00027 0.00000 0.01645 0.01652 2.06305 D90 2.15890 0.00119 0.00000 0.02617 0.02563 2.18453 D91 -0.00808 -0.00001 0.00000 0.01054 0.01040 0.00233 D92 -2.08595 0.00125 0.00000 0.03752 0.03703 -2.04892 D93 -2.03686 -0.00003 0.00000 -0.00616 -0.00631 -2.04317 D94 2.07935 -0.00122 0.00000 -0.02179 -0.02154 2.05781 D95 0.00148 0.00003 0.00000 0.00519 0.00509 0.00657 D96 -0.49543 0.00212 0.00000 0.08268 0.08156 -0.41387 D97 1.73419 0.00240 0.00000 0.09073 0.08851 1.82270 D98 -2.46343 0.00153 0.00000 0.07113 0.06964 -2.39379 Item Value Threshold Converged? Maximum Force 0.014878 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.143324 0.001800 NO RMS Displacement 0.035221 0.001200 NO Predicted change in Energy=-1.361125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.214594 0.099966 0.100858 2 6 0 0.292981 0.734231 -1.084865 3 1 0 -0.095214 1.347922 -1.898543 4 6 0 0.336439 -0.651484 -1.086080 5 1 0 -0.023770 -1.289957 -1.892210 6 6 0 1.430096 -1.052053 -0.159827 7 6 0 1.373574 1.203091 -0.171587 8 8 0 1.742765 -2.044605 0.476564 9 8 0 1.640000 2.230624 0.429513 10 6 0 -1.438331 -1.409720 0.169163 11 6 0 -2.334238 -0.754416 -0.617154 12 6 0 -2.347626 0.632925 -0.595216 13 6 0 -1.450159 1.279887 0.201433 14 1 0 -1.272842 -2.489425 0.046579 15 1 0 -2.954527 -1.294485 -1.344339 16 1 0 -2.976159 1.183822 -1.307039 17 1 0 -1.314283 2.368345 0.116872 18 6 0 -0.970251 -0.829996 1.452540 19 1 0 0.005933 -1.335116 1.697197 20 1 0 -1.694394 -1.167398 2.250090 21 6 0 -0.967339 0.669912 1.467123 22 1 0 0.017411 1.150143 1.720624 23 1 0 -1.684216 0.998707 2.275101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.345385 0.000000 3 H 3.300033 1.090589 0.000000 4 C 2.345414 1.386396 2.200919 0.000000 5 H 3.303707 2.202152 2.638854 1.089607 0.000000 6 C 1.417936 2.310743 3.333104 1.488114 2.274087 7 C 1.413658 1.490499 2.271716 2.313308 3.335926 8 O 2.227771 3.501694 4.530843 2.521982 3.049791 9 O 2.231115 2.519323 3.034794 3.507539 4.533543 10 C 3.953186 3.027632 3.699184 2.302252 2.502915 11 C 4.683737 3.055668 3.327914 2.713486 2.692737 12 C 4.645688 2.687532 2.698748 3.015768 3.283287 13 C 3.851331 2.234019 2.500081 2.929132 3.608604 14 H 4.343974 3.758181 4.460442 2.692718 2.599578 15 H 5.545530 3.837880 3.932572 3.363124 2.981529 16 H 5.486423 3.307381 2.945615 3.793478 3.895973 17 H 4.195089 2.588010 2.566961 3.645729 4.368638 18 C 3.582612 3.237434 4.091304 2.860750 3.506385 19 H 3.079926 3.479147 4.487568 2.884998 3.589813 20 H 4.637413 4.322936 5.108362 3.939603 4.468182 21 C 3.509447 2.846961 3.542317 3.156702 4.002065 22 H 2.924744 2.849507 3.626317 3.350407 4.359857 23 H 4.553657 3.907509 4.479530 4.254846 5.036025 6 7 8 9 10 6 C 0.000000 7 C 2.255883 0.000000 8 O 1.219802 3.332256 0.000000 9 O 3.341758 1.219888 4.276722 0.000000 10 C 2.909301 3.853531 3.258366 4.774516 0.000000 11 C 3.803676 4.216424 4.413929 5.079423 1.360283 12 C 4.159314 3.788387 5.004915 4.416319 2.362941 13 C 3.723483 2.849300 4.617652 3.241142 2.689827 14 H 3.068309 4.548164 3.078415 5.559689 1.099171 15 H 4.548270 5.132805 5.093419 6.056617 2.145418 16 H 5.072505 4.495530 5.989342 5.041857 3.357164 17 H 4.394007 2.943738 5.380432 2.973970 3.780463 18 C 2.900121 3.502105 3.128619 4.150588 1.483993 19 H 2.357309 3.435883 2.238282 4.122099 2.103889 20 H 3.947587 4.571232 3.965974 5.096983 2.110579 21 C 3.370434 2.906807 3.961625 3.211024 2.496278 22 H 3.222025 2.328614 3.838092 2.338205 3.328531 23 H 4.453474 3.921496 4.923483 3.996777 3.208731 11 12 13 14 15 11 C 0.000000 12 C 1.387579 0.000000 13 C 2.364333 1.363325 0.000000 14 H 2.139477 3.363946 3.776657 0.000000 15 H 1.097830 2.155092 3.358560 2.488091 0.000000 16 H 2.155172 1.097831 2.147880 4.269228 2.478682 17 H 3.366116 2.141623 1.100161 4.858455 4.271049 18 C 2.479881 2.868902 2.499437 2.195904 3.460583 19 H 3.342131 3.829828 3.346006 2.385841 4.244634 20 H 2.966655 3.429816 3.200914 2.604020 3.811037 21 C 2.870773 2.481895 1.485650 3.477454 3.963848 22 H 3.823978 3.350228 2.116256 4.208758 4.919616 23 H 3.443997 2.968607 2.105694 4.159640 4.469091 16 17 18 19 20 16 H 0.000000 17 H 2.488463 0.000000 18 C 3.961616 3.483066 0.000000 19 H 4.925784 4.237455 1.126028 0.000000 20 H 4.452451 4.146876 1.128853 1.795809 0.000000 21 C 3.463442 2.197322 1.499981 2.240609 2.125406 22 H 4.257856 2.414424 2.228967 2.485397 2.929438 23 H 3.812494 2.582773 2.128499 2.938930 2.166273 21 22 23 21 C 0.000000 22 H 1.124553 0.000000 23 H 1.129091 1.796082 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 8 0 -2.252915 0.102818 -0.038584 2 6 0 -0.362890 -0.730306 -1.149682 3 1 0 -0.008038 -1.399504 -1.934309 4 6 0 -0.285557 0.653324 -1.190719 5 1 0 0.150181 1.233694 -2.003459 6 6 0 -1.364486 1.174509 -0.308244 7 6 0 -1.504117 -1.076433 -0.255600 8 8 0 -1.606437 2.209111 0.290900 9 8 0 -1.874855 -2.058521 0.365835 10 6 0 1.514402 1.293363 0.094141 11 6 0 2.370509 0.539786 -0.647190 12 6 0 2.262538 -0.842244 -0.586278 13 6 0 1.291285 -1.385042 0.201564 14 1 0 1.446814 2.379111 -0.063209 15 1 0 3.054583 1.002132 -1.370730 16 1 0 2.859481 -1.466548 -1.263874 17 1 0 1.063512 -2.459792 0.143396 18 6 0 0.963644 0.795228 1.378961 19 1 0 0.028948 1.389786 1.580910 20 1 0 1.692904 1.092917 2.187583 21 6 0 0.829842 -0.697715 1.435181 22 1 0 -0.199361 -1.083383 1.673133 23 1 0 1.493618 -1.062496 2.272547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547413 0.8801635 0.6900574 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 472.0736623923 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003213 -0.001898 -0.006781 Ang= -0.89 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) = -0.389311221879E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008032445 -0.000286718 0.010033393 2 6 0.009882562 -0.002549902 -0.010265954 3 1 -0.003586272 0.004308914 0.003734525 4 6 0.009316406 0.000085618 -0.008458283 5 1 -0.003028228 -0.004604319 0.003745098 6 6 0.005648382 -0.000863287 0.000081090 7 6 0.005251052 0.002724692 -0.000378802 8 8 0.003373991 -0.004538093 -0.007947209 9 8 0.002306934 0.003419061 -0.006915304 10 6 -0.002484642 -0.016785804 0.011674950 11 6 -0.010574725 -0.025631306 -0.009881533 12 6 -0.009712067 0.026663966 -0.008669384 13 6 -0.005398330 0.018054972 0.013143610 14 1 0.002055700 -0.002468197 -0.000444052 15 1 -0.000107841 -0.001458119 -0.003443292 16 1 -0.000484434 0.001625435 -0.002875195 17 1 0.001420309 0.002445580 0.000290485 18 6 0.000767253 -0.016672852 0.001748998 19 1 0.000547433 0.009165047 0.006156102 20 1 0.000298742 -0.003073254 0.000317652 21 6 0.000866041 0.015638313 0.002819191 22 1 0.000999330 -0.007763305 0.004821774 23 1 0.000674851 0.002563557 0.000712139 ------------------------------------------------------------------- Cartesian Forces: Max 0.026663966 RMS 0.007942015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034769553 RMS 0.004289902 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 --- -0.07988 -0.00957 0.00507 0.00611 0.00904 Eigenvalues --- 0.01017 0.01391 0.01715 0.02077 0.02338 Eigenvalues --- 0.02524 0.02674 0.02740 0.03186 0.03346 Eigenvalues --- 0.03552 0.03563 0.03738 0.04709 0.05071 Eigenvalues --- 0.05410 0.06488 0.06587 0.07066 0.07143 Eigenvalues --- 0.07498 0.08215 0.08411 0.09156 0.10029 Eigenvalues --- 0.10936 0.12028 0.12230 0.14718 0.15633 Eigenvalues --- 0.15803 0.16271 0.18054 0.19452 0.19742 Eigenvalues --- 0.20883 0.23635 0.24326 0.27650 0.27733 Eigenvalues --- 0.29558 0.29708 0.30230 0.32518 0.34000 Eigenvalues --- 0.35807 0.35825 0.35869 0.35885 0.36021 Eigenvalues --- 0.36324 0.36824 0.37070 0.40717 0.55389 Eigenvalues --- 0.58116 1.01962 1.038551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49949 0.48300 0.19452 -0.16830 0.16410 D8 D6 D31 D14 D60 1 -0.14939 0.14583 0.14122 -0.13808 0.13392 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06243 -0.00909 0.01786 -0.07988 2 R2 0.05870 -0.01053 -0.02003 -0.00957 3 R3 0.00085 -0.00420 -0.00042 0.00507 4 R4 -0.01774 -0.13346 0.00100 0.00611 5 R5 -0.00081 -0.02022 0.00209 0.00904 6 R6 -0.22028 0.48300 0.00018 0.01017 7 R7 0.00076 -0.00510 0.00070 0.01391 8 R8 0.00097 -0.02273 0.00202 0.01715 9 R9 -0.25451 0.49949 -0.00001 0.02077 10 R10 -0.00517 -0.00954 -0.00010 0.02338 11 R11 0.00043 -0.01054 -0.00013 0.02524 12 R12 0.29882 -0.09058 0.00214 0.02674 13 R13 0.26420 -0.06474 0.00192 0.02740 14 R14 0.00571 -0.07583 0.00293 0.03186 15 R15 0.00170 -0.00335 0.00185 0.03346 16 R16 -0.00992 -0.00186 0.00271 0.03552 17 R17 -0.29741 0.19452 -0.00236 0.03563 18 R18 0.00232 0.01291 -0.00145 0.03738 19 R19 0.00867 -0.07299 0.00248 0.04709 20 R20 0.00232 0.01282 -0.00102 0.05071 21 R21 0.00178 -0.00601 -0.00031 0.05410 22 R22 -0.00327 -0.00271 -0.00071 0.06488 23 R23 0.00440 0.00829 -0.00084 0.06587 24 R24 0.00415 0.00968 0.00017 0.07066 25 R25 -0.22393 0.03060 0.00037 0.07143 26 R26 0.00019 0.00886 -0.00001 0.07498 27 R27 0.00417 0.01006 0.00169 0.08215 28 A1 0.07929 -0.03820 0.00009 0.08411 29 A2 0.06902 0.05078 -0.00058 0.09156 30 A3 -0.13747 0.00406 0.00024 0.10029 31 A4 -0.05595 -0.08083 0.00001 0.10936 32 A5 0.04731 0.01237 -0.00059 0.12028 33 A6 0.04537 -0.00013 0.00184 0.12230 34 A7 0.05257 -0.06195 0.00029 0.14718 35 A8 0.06314 0.04885 0.00381 0.15633 36 A9 0.04274 0.01312 -0.00060 0.15803 37 A10 0.00260 0.00633 -0.00340 0.16271 38 A11 -0.12529 0.00140 -0.00120 0.18054 39 A12 -0.03478 -0.08975 -0.00025 0.19452 40 A13 0.06771 -0.05891 -0.00454 0.19742 41 A14 -0.04061 0.00090 -0.00643 0.20883 42 A15 0.02574 -0.02360 0.00013 0.23635 43 A16 0.00509 0.01990 -0.00767 0.24326 44 A17 -0.04247 0.00065 0.00040 0.27650 45 A18 0.03365 -0.02240 0.00164 0.27733 46 A19 0.00064 0.01952 -0.01396 0.29558 47 A20 -0.09577 0.06711 -0.00469 0.29708 48 A21 -0.06589 0.05345 0.01302 0.30230 49 A22 -0.00560 -0.06207 -0.00008 0.32518 50 A23 0.00434 -0.03312 -0.00080 0.34000 51 A24 -0.00278 -0.05683 -0.00250 0.35807 52 A25 0.07813 0.02462 -0.00004 0.35825 53 A26 -0.13068 0.01670 -0.00306 0.35869 54 A27 0.05227 0.00716 -0.00009 0.35885 55 A28 0.07201 0.01168 0.00001 0.36021 56 A29 -0.02450 0.00201 -0.00087 0.36324 57 A30 -0.04946 -0.01754 -0.00803 0.36824 58 A31 0.07471 0.01121 -0.00001 0.37070 59 A32 -0.05051 -0.01784 0.04321 0.40717 60 A33 -0.02670 0.00196 -0.00022 0.55389 61 A34 -0.02042 -0.05878 -0.00083 0.58116 62 A35 0.04160 -0.04162 -0.00189 1.01962 63 A36 -0.01591 -0.05160 -0.00199 1.03855 64 A37 0.07851 0.02586 0.000001000.00000 65 A38 -0.13693 0.01678 0.000001000.00000 66 A39 0.05748 0.00915 0.000001000.00000 67 A40 -0.01281 -0.00710 0.000001000.00000 68 A41 -0.00156 -0.01705 0.000001000.00000 69 A42 0.05096 0.03001 0.000001000.00000 70 A43 -0.00593 0.00462 0.000001000.00000 71 A44 -0.02084 -0.01921 0.000001000.00000 72 A45 -0.01228 0.00670 0.000001000.00000 73 A46 -0.03453 0.05592 0.000001000.00000 74 A47 0.05420 0.02692 0.000001000.00000 75 A48 -0.00773 -0.00949 0.000001000.00000 76 A49 -0.00371 -0.01379 0.000001000.00000 77 A50 -0.03051 -0.01295 0.000001000.00000 78 A51 -0.01208 0.00704 0.000001000.00000 79 A52 -0.00230 0.00029 0.000001000.00000 80 A53 -0.06677 0.05261 0.000001000.00000 81 D1 -0.18217 0.01816 0.000001000.00000 82 D2 -0.09600 0.04144 0.000001000.00000 83 D3 0.18264 -0.01890 0.000001000.00000 84 D4 0.09476 -0.04166 0.000001000.00000 85 D5 -0.00497 -0.00265 0.000001000.00000 86 D6 -0.08427 0.14583 0.000001000.00000 87 D7 0.01023 0.08758 0.000001000.00000 88 D8 0.08051 -0.14939 0.000001000.00000 89 D9 0.00120 -0.00091 0.000001000.00000 90 D10 0.09570 -0.05916 0.000001000.00000 91 D11 -0.01199 -0.08528 0.000001000.00000 92 D12 -0.09129 0.06320 0.000001000.00000 93 D13 0.00321 0.00495 0.000001000.00000 94 D14 -0.10083 -0.13808 0.000001000.00000 95 D15 0.01298 -0.10516 0.000001000.00000 96 D16 -0.11985 0.01910 0.000001000.00000 97 D17 -0.00604 0.05202 0.000001000.00000 98 D18 -0.03973 -0.00090 0.000001000.00000 99 D19 0.07408 0.03202 0.000001000.00000 100 D20 0.14386 0.01098 0.000001000.00000 101 D21 0.06192 -0.00057 0.000001000.00000 102 D22 -0.00271 0.00810 0.000001000.00000 103 D23 0.08034 -0.01388 0.000001000.00000 104 D24 -0.00161 -0.02543 0.000001000.00000 105 D25 -0.06624 -0.01677 0.000001000.00000 106 D26 0.00024 -0.00549 0.000001000.00000 107 D27 -0.08171 -0.01705 0.000001000.00000 108 D28 -0.14634 -0.00838 0.000001000.00000 109 D29 0.11892 -0.01751 0.000001000.00000 110 D30 0.00473 -0.05242 0.000001000.00000 111 D31 0.09676 0.14122 0.000001000.00000 112 D32 -0.01744 0.10630 0.000001000.00000 113 D33 0.07874 -0.00538 0.000001000.00000 114 D34 -0.03545 -0.04029 0.000001000.00000 115 D35 -0.07814 0.00578 0.000001000.00000 116 D36 0.00096 0.01454 0.000001000.00000 117 D37 0.05493 0.00331 0.000001000.00000 118 D38 -0.13320 -0.01474 0.000001000.00000 119 D39 -0.05410 -0.00598 0.000001000.00000 120 D40 -0.00013 -0.01721 0.000001000.00000 121 D41 -0.00438 -0.00154 0.000001000.00000 122 D42 0.07473 0.00722 0.000001000.00000 123 D43 0.12869 -0.00401 0.000001000.00000 124 D44 -0.10228 -0.01775 0.000001000.00000 125 D45 0.02107 0.01759 0.000001000.00000 126 D46 0.08203 0.03260 0.000001000.00000 127 D47 -0.04135 -0.00107 0.000001000.00000 128 D48 0.10616 -0.00212 0.000001000.00000 129 D49 -0.08468 -0.04012 0.000001000.00000 130 D50 0.02081 -0.02862 0.000001000.00000 131 D51 -0.00043 -0.06505 0.000001000.00000 132 D52 0.00751 0.04417 0.000001000.00000 133 D53 -0.01373 0.00774 0.000001000.00000 134 D54 -0.00141 -0.13186 0.000001000.00000 135 D55 -0.02265 -0.16830 0.000001000.00000 136 D56 -0.02062 0.02235 0.000001000.00000 137 D57 -0.00734 0.02800 0.000001000.00000 138 D58 -0.02051 0.01361 0.000001000.00000 139 D59 0.00894 0.12827 0.000001000.00000 140 D60 0.02222 0.13392 0.000001000.00000 141 D61 0.00904 0.11953 0.000001000.00000 142 D62 -0.00636 -0.04269 0.000001000.00000 143 D63 0.00692 -0.03704 0.000001000.00000 144 D64 -0.00625 -0.05143 0.000001000.00000 145 D65 0.00351 0.00387 0.000001000.00000 146 D66 -0.01821 -0.03267 0.000001000.00000 147 D67 0.02275 0.03837 0.000001000.00000 148 D68 0.00104 0.00182 0.000001000.00000 149 D69 -0.05732 0.03052 0.000001000.00000 150 D70 -0.00897 -0.04963 0.000001000.00000 151 D71 -0.00048 0.12538 0.000001000.00000 152 D72 -0.03344 0.06925 0.000001000.00000 153 D73 0.01491 -0.01091 0.000001000.00000 154 D74 0.02340 0.16410 0.000001000.00000 155 D75 0.05596 -0.01806 0.000001000.00000 156 D76 0.05039 -0.02254 0.000001000.00000 157 D77 0.04251 -0.03298 0.000001000.00000 158 D78 -0.01060 -0.11683 0.000001000.00000 159 D79 -0.01616 -0.12130 0.000001000.00000 160 D80 -0.02405 -0.13175 0.000001000.00000 161 D81 0.00395 0.05334 0.000001000.00000 162 D82 -0.00161 0.04886 0.000001000.00000 163 D83 -0.00949 0.03842 0.000001000.00000 164 D84 -0.09606 0.05771 0.000001000.00000 165 D85 -0.10604 0.03743 0.000001000.00000 166 D86 -0.13804 0.03790 0.000001000.00000 167 D87 0.00047 0.00032 0.000001000.00000 168 D88 -0.01036 0.00098 0.000001000.00000 169 D89 0.01930 0.00345 0.000001000.00000 170 D90 0.01012 0.00062 0.000001000.00000 171 D91 -0.00070 0.00128 0.000001000.00000 172 D92 0.02896 0.00375 0.000001000.00000 173 D93 -0.01897 -0.00035 0.000001000.00000 174 D94 -0.02979 0.00032 0.000001000.00000 175 D95 -0.00013 0.00279 0.000001000.00000 176 D96 0.05307 -0.02016 0.000001000.00000 177 D97 0.09611 -0.00190 0.000001000.00000 178 D98 0.06179 -0.00039 0.000001000.00000 RFO step: Lambda0=3.811835115D-03 Lambda=-2.85017246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03308432 RMS(Int)= 0.00119050 Iteration 2 RMS(Cart)= 0.00091154 RMS(Int)= 0.00062683 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00062683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67951 -0.00104 0.00000 0.00043 0.00106 2.68057 R2 2.67143 -0.00084 0.00000 0.00044 0.00104 2.67247 R3 2.06091 0.00091 0.00000 0.00336 0.00336 2.06427 R4 2.61991 0.01087 0.00000 0.05317 0.05350 2.67341 R5 2.81663 0.00233 0.00000 0.00844 0.00866 2.82529 R6 4.22168 0.01125 0.00000 -0.09328 -0.09341 4.12827 R7 2.05906 0.00093 0.00000 0.00354 0.00354 2.06260 R8 2.81213 0.00249 0.00000 0.00829 0.00847 2.82060 R9 4.35063 0.00961 0.00000 -0.12515 -0.12548 4.22514 R10 2.30509 -0.00147 0.00000 0.00248 0.00357 2.30866 R11 2.30525 -0.00167 0.00000 0.00275 0.00383 2.30909 R12 4.22974 0.00569 0.00000 0.11361 0.11345 4.34319 R13 4.41857 0.00501 0.00000 0.09958 0.09920 4.51777 R14 2.57056 0.01825 0.00000 0.05750 0.05757 2.62813 R15 2.07713 0.00278 0.00000 0.00613 0.00613 2.08326 R16 2.80434 0.00811 0.00000 0.01443 0.01418 2.81852 R17 2.62214 0.03477 0.00000 0.04628 0.04648 2.66862 R18 2.07460 0.00306 0.00000 0.00362 0.00362 2.07822 R19 2.57631 0.01672 0.00000 0.05299 0.05312 2.62943 R20 2.07460 0.00296 0.00000 0.00366 0.00366 2.07826 R21 2.07900 0.00257 0.00000 0.00611 0.00611 2.08511 R22 2.80747 0.00814 0.00000 0.01487 0.01464 2.82212 R23 2.12788 0.00114 0.00000 0.00079 0.00034 2.12822 R24 2.13322 0.00095 0.00000 0.00080 0.00080 2.13403 R25 2.83455 0.02086 0.00000 0.07679 0.07550 2.91006 R26 2.12510 0.00129 0.00000 0.00092 0.00048 2.12558 R27 2.13367 0.00083 0.00000 0.00019 0.00019 2.13386 A1 1.84357 0.00313 0.00000 0.02968 0.02822 1.87179 A2 2.18089 0.00298 0.00000 0.02802 0.02837 2.20926 A3 2.13910 -0.00120 0.00000 -0.02366 -0.02340 2.11570 A4 1.58520 -0.00314 0.00000 -0.04749 -0.04748 1.53772 A5 1.86735 -0.00151 0.00000 -0.00165 -0.00215 1.86519 A6 1.84325 0.00307 0.00000 0.02563 0.02594 1.86919 A7 1.70728 -0.00028 0.00000 0.02004 0.01915 1.72643 A8 2.18458 0.00298 0.00000 0.02574 0.02572 2.21030 A9 1.86663 -0.00173 0.00000 -0.00186 -0.00217 1.86446 A10 1.88025 0.00245 0.00000 0.00209 0.00231 1.88257 A11 2.14805 -0.00108 0.00000 -0.02069 -0.02025 2.12780 A12 1.52633 -0.00296 0.00000 -0.03949 -0.03912 1.48721 A13 1.70977 0.00042 0.00000 0.03324 0.03265 1.74242 A14 1.87795 0.00100 0.00000 0.00792 0.00657 1.88452 A15 2.00795 -0.00022 0.00000 0.01147 0.01315 2.02111 A16 2.39227 -0.00087 0.00000 -0.02100 -0.02150 2.37077 A17 1.87962 0.00085 0.00000 0.00773 0.00638 1.88599 A18 2.01794 -0.00008 0.00000 0.01091 0.01257 2.03051 A19 2.38216 -0.00085 0.00000 -0.02027 -0.02081 2.36135 A20 1.39762 0.00061 0.00000 -0.04164 -0.04218 1.35544 A21 1.29875 0.00100 0.00000 -0.03476 -0.03570 1.26305 A22 1.60469 -0.00029 0.00000 -0.00460 -0.00412 1.60057 A23 1.71797 0.00066 0.00000 -0.01199 -0.01204 1.70593 A24 1.67067 -0.00250 0.00000 0.00551 0.00492 1.67558 A25 2.10354 -0.00029 0.00000 0.00527 0.00522 2.10877 A26 2.11701 0.00045 0.00000 -0.00551 -0.00558 2.11143 A27 2.01827 0.00051 0.00000 0.00367 0.00378 2.02205 A28 2.07017 -0.00276 0.00000 0.00058 0.00035 2.07051 A29 2.11535 0.00111 0.00000 -0.00320 -0.00325 2.11209 A30 2.09080 0.00149 0.00000 -0.00053 -0.00066 2.09014 A31 2.06844 -0.00256 0.00000 0.00140 0.00123 2.06967 A32 2.09092 0.00145 0.00000 -0.00042 -0.00053 2.09040 A33 2.11489 0.00093 0.00000 -0.00416 -0.00422 2.11067 A34 1.63212 -0.00108 0.00000 -0.02065 -0.02012 1.61200 A35 1.67200 0.00194 0.00000 0.01924 0.01909 1.69108 A36 1.70789 -0.00311 0.00000 -0.00508 -0.00573 1.70217 A37 2.10121 -0.00059 0.00000 0.00444 0.00456 2.10577 A38 2.11405 0.00093 0.00000 -0.00389 -0.00406 2.10999 A39 2.01701 0.00044 0.00000 0.00201 0.00207 2.01908 A40 1.86096 0.00063 0.00000 0.03121 0.03208 1.89304 A41 1.86701 -0.00117 0.00000 0.00437 0.00395 1.87096 A42 1.98193 0.00237 0.00000 0.00227 0.00241 1.98435 A43 1.84267 -0.00005 0.00000 -0.00503 -0.00455 1.83812 A44 2.03171 -0.00331 0.00000 -0.04274 -0.04451 1.98720 A45 1.86842 0.00145 0.00000 0.01206 0.01250 1.88092 A46 2.34118 -0.00091 0.00000 -0.03209 -0.03453 2.30665 A47 1.98411 0.00233 0.00000 0.00355 0.00374 1.98784 A48 1.87685 0.00107 0.00000 0.02804 0.02882 1.90567 A49 1.85850 -0.00140 0.00000 0.00453 0.00404 1.86254 A50 2.01630 -0.00372 0.00000 -0.04500 -0.04675 1.96955 A51 1.87226 0.00165 0.00000 0.01176 0.01225 1.88451 A52 1.84451 0.00002 0.00000 -0.00010 0.00040 1.84491 A53 2.31929 -0.00189 0.00000 -0.04670 -0.04818 2.27111 D1 0.39096 -0.00322 0.00000 -0.08539 -0.08619 0.30477 D2 -2.66178 -0.00235 0.00000 -0.06972 -0.07008 -2.73185 D3 -0.38235 0.00319 0.00000 0.08745 0.08826 -0.29409 D4 2.68472 0.00236 0.00000 0.06875 0.06900 2.75373 D5 -0.01554 0.00000 0.00000 0.00021 0.00007 -0.01547 D6 2.70492 -0.00009 0.00000 0.00118 0.00153 2.70645 D7 -1.75532 0.00064 0.00000 0.03856 0.03829 -1.71702 D8 -2.70666 -0.00006 0.00000 0.00218 0.00169 -2.70497 D9 0.01380 -0.00015 0.00000 0.00315 0.00315 0.01695 D10 1.83674 0.00058 0.00000 0.04053 0.03992 1.87666 D11 1.77047 -0.00038 0.00000 -0.02916 -0.02889 1.74158 D12 -1.79225 -0.00047 0.00000 -0.02820 -0.02743 -1.81968 D13 0.03070 0.00027 0.00000 0.00919 0.00933 0.04003 D14 -2.47504 -0.00385 0.00000 -0.07405 -0.07401 -2.54905 D15 0.76421 -0.00284 0.00000 -0.05213 -0.05209 0.71211 D16 0.22937 -0.00246 0.00000 -0.05974 -0.05950 0.16987 D17 -2.81457 -0.00145 0.00000 -0.03782 -0.03758 -2.85215 D18 2.13221 0.00037 0.00000 -0.02516 -0.02485 2.10736 D19 -0.91173 0.00138 0.00000 -0.00324 -0.00293 -0.91466 D20 1.15388 0.00003 0.00000 0.01132 0.01124 1.16512 D21 -0.95872 0.00054 0.00000 0.00748 0.00743 -0.95130 D22 -2.99840 0.00027 0.00000 0.00238 0.00243 -2.99597 D23 -1.05913 -0.00271 0.00000 -0.00719 -0.00726 -1.06639 D24 3.11145 -0.00220 0.00000 -0.01104 -0.01107 3.10038 D25 1.07177 -0.00247 0.00000 -0.01613 -0.01607 1.05571 D26 -2.98178 -0.00177 0.00000 -0.01879 -0.01891 -3.00069 D27 1.18881 -0.00125 0.00000 -0.02263 -0.02272 1.16608 D28 -0.85087 -0.00153 0.00000 -0.02773 -0.02772 -0.87859 D29 -0.25185 0.00266 0.00000 0.05428 0.05405 -0.19779 D30 2.77144 0.00159 0.00000 0.03670 0.03655 2.80799 D31 2.47954 0.00380 0.00000 0.06896 0.06887 2.54841 D32 -0.78036 0.00272 0.00000 0.05138 0.05136 -0.72899 D33 -2.19531 0.00032 0.00000 0.03982 0.03946 -2.15586 D34 0.82798 -0.00075 0.00000 0.02224 0.02195 0.84993 D35 1.00297 0.00217 0.00000 -0.00661 -0.00641 0.99656 D36 3.11918 0.00190 0.00000 -0.00369 -0.00335 3.11583 D37 -1.12143 0.00201 0.00000 -0.00097 -0.00069 -1.12212 D38 -1.20020 -0.00036 0.00000 -0.02003 -0.02031 -1.22051 D39 0.91601 -0.00063 0.00000 -0.01711 -0.01725 0.89876 D40 2.95858 -0.00052 0.00000 -0.01439 -0.01459 2.94399 D41 2.93537 0.00113 0.00000 0.00506 0.00510 2.94047 D42 -1.23160 0.00086 0.00000 0.00798 0.00816 -1.22345 D43 0.81097 0.00096 0.00000 0.01070 0.01081 0.82178 D44 1.73340 -0.00223 0.00000 -0.04909 -0.04910 1.68431 D45 -1.28368 -0.00115 0.00000 -0.03022 -0.03007 -1.31375 D46 -1.64227 0.00229 0.00000 0.04662 0.04674 -1.59553 D47 1.39613 0.00125 0.00000 0.02316 0.02304 1.41917 D48 0.60710 0.00311 0.00000 0.09255 0.09180 0.69890 D49 -0.82448 -0.00303 0.00000 -0.08679 -0.08586 -0.91035 D50 -1.18586 0.00163 0.00000 -0.00135 -0.00070 -1.18656 D51 1.82971 0.00030 0.00000 -0.03017 -0.02984 1.79988 D52 -2.94815 0.00108 0.00000 0.01469 0.01517 -2.93298 D53 0.06742 -0.00026 0.00000 -0.01413 -0.01397 0.05345 D54 0.52274 -0.00143 0.00000 0.00163 0.00189 0.52463 D55 -2.74488 -0.00277 0.00000 -0.02718 -0.02725 -2.77212 D56 -1.10217 0.00022 0.00000 0.02095 0.02250 -1.07967 D57 -3.06724 0.00052 0.00000 0.01052 0.01086 -3.05639 D58 1.15864 -0.00187 0.00000 -0.00852 -0.00867 1.14997 D59 -2.77391 0.00204 0.00000 0.02385 0.02524 -2.74868 D60 1.54420 0.00234 0.00000 0.01342 0.01359 1.55779 D61 -0.51310 -0.00005 0.00000 -0.00562 -0.00593 -0.51903 D62 0.68180 -0.00021 0.00000 0.01100 0.01222 0.69402 D63 -1.28327 0.00009 0.00000 0.00057 0.00057 -1.28270 D64 2.94262 -0.00230 0.00000 -0.01847 -0.01895 2.92366 D65 0.01425 -0.00007 0.00000 0.00111 0.00115 0.01539 D66 3.01428 -0.00135 0.00000 -0.02428 -0.02459 2.98969 D67 -3.00314 0.00127 0.00000 0.02971 0.03010 -2.97304 D68 -0.00311 -0.00001 0.00000 0.00433 0.00437 0.00125 D69 1.23369 -0.00265 0.00000 -0.01948 -0.01999 1.21370 D70 2.95844 -0.00112 0.00000 -0.00876 -0.00917 2.94928 D71 -0.53544 0.00153 0.00000 0.00021 -0.00006 -0.53549 D72 -1.76432 -0.00139 0.00000 0.00594 0.00573 -1.75858 D73 -0.03956 0.00013 0.00000 0.01666 0.01656 -0.02300 D74 2.74974 0.00279 0.00000 0.02564 0.02567 2.77541 D75 -1.23001 0.00291 0.00000 0.02527 0.02531 -1.20470 D76 1.02498 0.00062 0.00000 -0.00893 -0.01061 1.01437 D77 2.99548 0.00047 0.00000 0.00582 0.00532 3.00080 D78 0.49700 -0.00012 0.00000 -0.00347 -0.00308 0.49392 D79 2.75199 -0.00241 0.00000 -0.03766 -0.03900 2.71300 D80 -1.56070 -0.00256 0.00000 -0.02291 -0.02307 -1.58376 D81 -2.98083 0.00221 0.00000 0.00564 0.00616 -2.97467 D82 -0.72584 -0.00009 0.00000 -0.02856 -0.02976 -0.75560 D83 1.24466 -0.00023 0.00000 -0.01380 -0.01383 1.23083 D84 0.64393 -0.00070 0.00000 -0.09154 -0.09092 0.55300 D85 2.62569 -0.00177 0.00000 -0.07530 -0.07433 2.55136 D86 -1.58794 -0.00192 0.00000 -0.08883 -0.08708 -1.67502 D87 0.01331 0.00032 0.00000 0.00639 0.00637 0.01968 D88 -2.16889 -0.00002 0.00000 0.00288 0.00306 -2.16583 D89 2.06305 0.00103 0.00000 0.02175 0.02178 2.08483 D90 2.18453 0.00048 0.00000 0.01546 0.01520 2.19973 D91 0.00233 0.00013 0.00000 0.01196 0.01190 0.01422 D92 -2.04892 0.00118 0.00000 0.03082 0.03061 -2.01831 D93 -2.04317 -0.00055 0.00000 -0.00821 -0.00827 -2.05144 D94 2.05781 -0.00089 0.00000 -0.01172 -0.01158 2.04623 D95 0.00657 0.00015 0.00000 0.00715 0.00713 0.01370 D96 -0.41387 -0.00023 0.00000 0.07298 0.07217 -0.34170 D97 1.82270 0.00095 0.00000 0.06681 0.06500 1.88770 D98 -2.39379 0.00088 0.00000 0.05545 0.05423 -2.33956 Item Value Threshold Converged? Maximum Force 0.034770 0.000450 NO RMS Force 0.004290 0.000300 NO Maximum Displacement 0.125470 0.001800 NO RMS Displacement 0.033035 0.001200 NO Predicted change in Energy=-1.125451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.180799 0.099462 0.137244 2 6 0 0.250865 0.734070 -1.053892 3 1 0 -0.161610 1.369642 -1.840768 4 6 0 0.303897 -0.679641 -1.053135 5 1 0 -0.071237 -1.345977 -1.831979 6 6 0 1.432894 -1.069157 -0.157878 7 6 0 1.364031 1.210419 -0.176838 8 8 0 1.768815 -2.080454 0.439583 9 8 0 1.642076 2.262239 0.379437 10 6 0 -1.419674 -1.429969 0.157374 11 6 0 -2.332166 -0.758128 -0.648954 12 6 0 -2.349900 0.653632 -0.619724 13 6 0 -1.440746 1.313970 0.200936 14 1 0 -1.235848 -2.508821 0.024717 15 1 0 -2.926335 -1.295973 -1.402030 16 1 0 -2.958636 1.207323 -1.349353 17 1 0 -1.298417 2.405078 0.119078 18 6 0 -0.965671 -0.847299 1.453112 19 1 0 0.026011 -1.307679 1.723216 20 1 0 -1.685171 -1.200759 2.248507 21 6 0 -0.963387 0.692517 1.472221 22 1 0 0.039815 1.124459 1.740930 23 1 0 -1.669961 1.031963 2.284995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355032 0.000000 3 H 3.318549 1.092365 0.000000 4 C 2.355157 1.414706 2.244242 0.000000 5 H 3.322469 2.244051 2.717136 1.091479 0.000000 6 C 1.418495 2.334880 3.364864 1.492596 2.267522 7 C 1.414208 1.495082 2.263094 2.337543 3.366697 8 O 2.239011 3.529332 4.563957 2.517235 3.014174 9 O 2.241983 2.514995 2.996552 3.535201 4.565636 10 C 3.911901 2.990139 3.662392 2.235849 2.404758 11 C 4.660517 3.010428 3.264833 2.668023 2.618571 12 C 4.626806 2.637982 2.606190 3.001349 3.265011 13 C 3.820298 2.184588 2.409946 2.931034 3.617128 14 H 4.299916 3.726937 4.435820 2.622686 2.481098 15 H 5.513567 3.786407 3.865449 3.306961 2.887722 16 H 5.463618 3.257632 2.844502 3.780542 3.884500 17 H 4.173864 2.562889 2.491075 3.668377 4.402614 18 C 3.539511 3.204021 4.051047 2.814460 3.441005 19 H 3.022990 3.454219 4.461528 2.860031 3.556731 20 H 4.592791 4.289247 5.064619 3.889575 4.390471 21 C 3.466956 2.803102 3.475233 3.141059 3.983607 22 H 2.864653 2.829837 3.595726 3.336363 4.345235 23 H 4.506745 3.863480 4.405800 4.238964 5.015974 6 7 8 9 10 6 C 0.000000 7 C 2.280695 0.000000 8 O 1.221688 3.372487 0.000000 9 O 3.380927 1.221915 4.344958 0.000000 10 C 2.892527 3.851280 3.266380 4.801669 0.000000 11 C 3.809668 4.214254 4.444266 5.096548 1.390746 12 C 4.182205 3.781460 5.055806 4.418349 2.410517 13 C 3.750447 2.831998 4.677644 3.230305 2.744366 14 H 3.037789 4.542328 3.063269 5.583126 1.102412 15 H 4.538969 5.117649 5.104056 6.058455 2.172492 16 H 5.087978 4.478867 6.029806 5.026740 3.404987 17 H 4.427988 2.933157 5.443403 2.955451 3.837154 18 C 2.897865 3.509765 3.166279 4.197899 1.491496 19 H 2.361086 3.426561 2.298317 4.142672 2.134671 20 H 3.940855 4.581889 3.997010 5.153286 2.120346 21 C 3.391590 2.899051 4.027485 3.232127 2.538103 22 H 3.218399 2.332117 3.867093 2.390701 3.341087 23 H 4.473260 3.911212 4.991780 4.014265 3.263514 11 12 13 14 15 11 C 0.000000 12 C 1.412174 0.000000 13 C 2.410505 1.391434 0.000000 14 H 2.172710 3.414312 3.832332 0.000000 15 H 1.099744 2.178357 3.404156 2.522767 0.000000 16 H 2.178536 1.099769 2.172271 4.320393 2.504058 17 H 3.415316 2.172328 1.103392 4.915203 4.319915 18 C 2.508772 2.909559 2.542583 2.207705 3.492470 19 H 3.389718 3.870537 3.367753 2.433090 4.299261 20 H 3.001634 3.479566 3.252100 2.618809 3.856939 21 C 2.911582 2.510013 1.493400 3.523928 4.008562 22 H 3.857716 3.391918 2.144659 4.215854 4.953255 23 H 3.500142 3.007132 2.115507 4.223087 4.537831 16 17 18 19 20 16 H 0.000000 17 H 2.519372 0.000000 18 C 4.005895 3.531052 0.000000 19 H 4.967296 4.255812 1.126205 0.000000 20 H 4.512779 4.205486 1.129278 1.793183 0.000000 21 C 3.493899 2.208192 1.539936 2.245593 2.169812 22 H 4.306673 2.461962 2.231966 2.432242 2.939362 23 H 3.860042 2.591272 2.172483 2.943780 2.233072 21 22 23 21 C 0.000000 22 H 1.124808 0.000000 23 H 1.129191 1.796635 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 8 0 -2.224073 0.075569 -0.019828 2 6 0 -0.304812 -0.733525 -1.118909 3 1 0 0.087308 -1.419246 -1.873422 4 6 0 -0.250680 0.679696 -1.154515 5 1 0 0.202475 1.294772 -1.934040 6 6 0 -1.379420 1.176611 -0.313762 7 6 0 -1.482638 -1.101413 -0.274721 8 8 0 -1.659787 2.226010 0.245415 9 8 0 -1.859962 -2.114045 0.295614 10 6 0 1.478595 1.331720 0.103854 11 6 0 2.366929 0.571961 -0.649674 12 6 0 2.276659 -0.835865 -0.585541 13 6 0 1.290287 -1.403931 0.214746 14 1 0 1.382008 2.417294 -0.062011 15 1 0 3.027657 1.043287 -1.391785 16 1 0 2.868414 -1.453073 -1.277186 17 1 0 1.068919 -2.483175 0.153878 18 6 0 0.933990 0.819959 1.394616 19 1 0 -0.029344 1.360297 1.614523 20 1 0 1.648146 1.140123 2.208708 21 6 0 0.814457 -0.714297 1.450964 22 1 0 -0.227845 -1.062636 1.690670 23 1 0 1.462642 -1.083410 2.298716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308936 0.8879556 0.6843010 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 471.0778523069 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001913 0.005547 -0.005894 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.426350248698E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 8 -0.006359629 -0.000425444 0.007428824 2 6 0.010350232 -0.017435894 -0.004194776 3 1 0.000416147 -0.000474453 0.000683435 4 6 0.007876927 0.016727506 -0.002839306 5 1 0.000863292 0.000224725 0.000845072 6 6 -0.001685075 0.006507235 -0.000522986 7 6 -0.001500116 -0.005042772 -0.000638591 8 8 0.003725991 0.000976803 -0.008661358 9 8 0.003257095 -0.002082292 -0.007831362 10 6 -0.010153603 0.008467661 -0.000559890 11 6 0.006842872 0.001394190 0.008019955 12 6 0.006478744 -0.002420920 0.006691382 13 6 -0.010156855 -0.006497846 0.001338379 14 1 -0.000534850 0.000757688 0.000200660 15 1 0.000781091 0.000250670 0.000131702 16 1 0.000449663 -0.000236723 0.000328839 17 1 -0.000525051 -0.000875388 0.000513848 18 6 -0.005051699 0.007222221 -0.001818761 19 1 -0.001141463 0.007283268 0.002496790 20 1 0.000650906 0.000348444 -0.001243867 21 6 -0.004719622 -0.008401345 -0.001430710 22 1 -0.000995796 -0.005560236 0.001851836 23 1 0.001130797 -0.000707099 -0.000789115 ------------------------------------------------------------------- Cartesian Forces: Max 0.017435894 RMS 0.005280629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019131876 RMS 0.002906564 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 --- -0.08396 -0.00233 0.00512 0.00615 0.00949 Eigenvalues --- 0.01017 0.01379 0.01662 0.02071 0.02361 Eigenvalues --- 0.02565 0.02698 0.02789 0.03246 0.03433 Eigenvalues --- 0.03500 0.03583 0.03708 0.04838 0.05080 Eigenvalues --- 0.05488 0.06588 0.06735 0.07084 0.07134 Eigenvalues --- 0.07490 0.08312 0.08454 0.09366 0.10067 Eigenvalues --- 0.10932 0.12230 0.12315 0.14640 0.15713 Eigenvalues --- 0.15780 0.16544 0.18279 0.19268 0.19820 Eigenvalues --- 0.20888 0.23672 0.24323 0.27609 0.28237 Eigenvalues --- 0.29697 0.29809 0.30474 0.32596 0.34033 Eigenvalues --- 0.35809 0.35825 0.35882 0.35885 0.36021 Eigenvalues --- 0.36323 0.36964 0.37070 0.48843 0.55965 Eigenvalues --- 0.58802 1.01707 1.036261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.50731 0.48345 0.21221 -0.15932 0.15600 D8 D6 D54 D60 D80 1 -0.14750 0.14216 -0.13170 0.13084 -0.12605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05618 -0.00668 0.00684 -0.08396 2 R2 0.05304 -0.00838 -0.00996 -0.00233 3 R3 0.00003 -0.00367 -0.00037 0.00512 4 R4 -0.00249 -0.11746 0.00095 0.00615 5 R5 0.00232 -0.01674 0.00173 0.00949 6 R6 -0.25289 0.48345 0.00014 0.01017 7 R7 0.00003 -0.00448 0.00038 0.01379 8 R8 0.00411 -0.01880 0.00124 0.01662 9 R9 -0.28951 0.50731 0.00007 0.02071 10 R10 -0.00453 -0.00911 0.00002 0.02361 11 R11 0.00107 -0.00989 -0.00008 0.02565 12 R12 0.32119 -0.11615 0.00078 0.02698 13 R13 0.28083 -0.08972 0.00074 0.02789 14 R14 0.01649 -0.06457 0.00042 0.03246 15 R15 0.00006 -0.00195 0.00095 0.03433 16 R16 -0.00482 0.00424 0.00154 0.03500 17 R17 -0.27783 0.21221 -0.00104 0.03583 18 R18 0.00007 0.01351 -0.00083 0.03708 19 R19 0.01903 -0.06303 -0.00009 0.04838 20 R20 0.00007 0.01333 -0.00064 0.05080 21 R21 0.00006 -0.00452 -0.00026 0.05488 22 R22 0.00168 0.00384 0.00010 0.06588 23 R23 -0.00119 0.00906 -0.00001 0.06735 24 R24 0.00012 0.01079 0.00029 0.07084 25 R25 -0.20223 0.05555 -0.00106 0.07134 26 R26 -0.00505 0.00891 -0.00028 0.07490 27 R27 0.00012 0.01131 0.00253 0.08312 28 A1 0.07291 -0.03333 -0.00255 0.08454 29 A2 0.05863 0.04687 0.00237 0.09366 30 A3 -0.12879 0.00492 0.00341 0.10067 31 A4 -0.04067 -0.07314 -0.00446 0.10932 32 A5 0.03959 0.01160 0.00420 0.12230 33 A6 0.04579 -0.00243 0.00381 0.12315 34 A7 0.05521 -0.06225 0.00064 0.14640 35 A8 0.05262 0.04416 0.00102 0.15713 36 A9 0.03602 0.01163 0.00366 0.15780 37 A10 0.00512 0.00836 -0.00700 0.16544 38 A11 -0.11719 0.00387 0.00120 0.18279 39 A12 -0.01734 -0.08343 0.00059 0.19268 40 A13 0.07087 -0.06195 0.00220 0.19820 41 A14 -0.04029 -0.00275 0.00011 0.20888 42 A15 0.03181 -0.02505 -0.00009 0.23672 43 A16 -0.00157 0.02468 -0.00345 0.24323 44 A17 -0.04207 -0.00305 0.00008 0.27609 45 A18 0.03904 -0.02301 -0.01075 0.28237 46 A19 -0.00605 0.02361 0.00067 0.29697 47 A20 -0.09911 0.07624 0.00193 0.29809 48 A21 -0.06967 0.06177 0.00024 0.30474 49 A22 0.00470 -0.06443 0.00024 0.32596 50 A23 0.01244 -0.02668 -0.00034 0.34033 51 A24 0.00401 -0.05796 -0.00073 0.35809 52 A25 0.06906 0.02320 0.00001 0.35825 53 A26 -0.12457 0.01720 0.00028 0.35882 54 A27 0.04789 0.00535 0.00013 0.35885 55 A28 0.06290 0.01184 0.00017 0.36021 56 A29 -0.02241 0.00231 -0.00030 0.36323 57 A30 -0.04194 -0.01768 0.00283 0.36964 58 A31 0.06557 0.01161 0.00003 0.37070 59 A32 -0.04277 -0.01797 -0.02438 0.48843 60 A33 -0.02458 0.00204 -0.00127 0.55965 61 A34 -0.01110 -0.05674 -0.01934 0.58802 62 A35 0.04780 -0.04267 -0.00606 1.01707 63 A36 -0.01059 -0.05062 -0.00660 1.03626 64 A37 0.06949 0.02426 0.000001000.00000 65 A38 -0.13084 0.01648 0.000001000.00000 66 A39 0.05254 0.00908 0.000001000.00000 67 A40 -0.00634 -0.01361 0.000001000.00000 68 A41 -0.00140 -0.01916 0.000001000.00000 69 A42 0.04451 0.02966 0.000001000.00000 70 A43 -0.00289 0.00206 0.000001000.00000 71 A44 -0.02809 -0.00599 0.000001000.00000 72 A45 -0.00796 0.00426 0.000001000.00000 73 A46 -0.05083 0.06239 0.000001000.00000 74 A47 0.04819 0.02711 0.000001000.00000 75 A48 -0.00208 -0.01385 0.000001000.00000 76 A49 -0.00358 -0.01710 0.000001000.00000 77 A50 -0.03702 -0.00195 0.000001000.00000 78 A51 -0.00789 0.00483 0.000001000.00000 79 A52 0.00060 -0.00171 0.000001000.00000 80 A53 -0.07664 0.05955 0.000001000.00000 81 D1 -0.18516 0.04073 0.000001000.00000 82 D2 -0.10743 0.06273 0.000001000.00000 83 D3 0.18501 -0.04188 0.000001000.00000 84 D4 0.10487 -0.06163 0.000001000.00000 85 D5 -0.00431 -0.00384 0.000001000.00000 86 D6 -0.10521 0.14216 0.000001000.00000 87 D7 -0.00780 0.08066 0.000001000.00000 88 D8 0.10150 -0.14750 0.000001000.00000 89 D9 0.00060 -0.00149 0.000001000.00000 90 D10 0.09801 -0.06300 0.000001000.00000 91 D11 0.00558 -0.08150 0.000001000.00000 92 D12 -0.09532 0.06450 0.000001000.00000 93 D13 0.00209 0.00299 0.000001000.00000 94 D14 -0.07516 -0.11631 0.000001000.00000 95 D15 0.02417 -0.08684 0.000001000.00000 96 D16 -0.11847 0.03105 0.000001000.00000 97 D17 -0.01914 0.06052 0.000001000.00000 98 D18 -0.03635 0.00775 0.000001000.00000 99 D19 0.06297 0.03722 0.000001000.00000 100 D20 0.13218 0.00923 0.000001000.00000 101 D21 0.05771 -0.00075 0.000001000.00000 102 D22 -0.00426 0.00919 0.000001000.00000 103 D23 0.07552 -0.01358 0.000001000.00000 104 D24 0.00106 -0.02357 0.000001000.00000 105 D25 -0.06091 -0.01362 0.000001000.00000 106 D26 -0.00191 -0.00127 0.000001000.00000 107 D27 -0.07638 -0.01125 0.000001000.00000 108 D28 -0.13835 -0.00131 0.000001000.00000 109 D29 0.11865 -0.02842 0.000001000.00000 110 D30 0.02016 -0.06209 0.000001000.00000 111 D31 0.07106 0.12085 0.000001000.00000 112 D32 -0.02744 0.08719 0.000001000.00000 113 D33 0.07373 -0.01654 0.000001000.00000 114 D34 -0.02477 -0.05020 0.000001000.00000 115 D35 -0.07130 0.00692 0.000001000.00000 116 D36 0.00117 0.01590 0.000001000.00000 117 D37 0.05351 0.00439 0.000001000.00000 118 D38 -0.12187 -0.01262 0.000001000.00000 119 D39 -0.04940 -0.00364 0.000001000.00000 120 D40 0.00294 -0.01515 0.000001000.00000 121 D41 -0.00088 -0.00337 0.000001000.00000 122 D42 0.07159 0.00562 0.000001000.00000 123 D43 0.12393 -0.00589 0.000001000.00000 124 D44 -0.09577 -0.00572 0.000001000.00000 125 D45 0.01252 0.02826 0.000001000.00000 126 D46 0.07384 0.01984 0.000001000.00000 127 D47 -0.03584 -0.01013 0.000001000.00000 128 D48 0.10619 -0.02331 0.000001000.00000 129 D49 -0.07693 -0.01891 0.000001000.00000 130 D50 0.02688 -0.02641 0.000001000.00000 131 D51 0.01264 -0.05403 0.000001000.00000 132 D52 0.00002 0.04110 0.000001000.00000 133 D53 -0.01422 0.01347 0.000001000.00000 134 D54 0.02014 -0.13170 0.000001000.00000 135 D55 0.00590 -0.15932 0.000001000.00000 136 D56 -0.01588 0.00855 0.000001000.00000 137 D57 -0.00879 0.02222 0.000001000.00000 138 D58 -0.02452 0.01210 0.000001000.00000 139 D59 -0.00334 0.11717 0.000001000.00000 140 D60 0.00375 0.13084 0.000001000.00000 141 D61 -0.01198 0.12072 0.000001000.00000 142 D62 0.01018 -0.05043 0.000001000.00000 143 D63 0.01727 -0.03677 0.000001000.00000 144 D64 0.00153 -0.04688 0.000001000.00000 145 D65 0.00297 0.00361 0.000001000.00000 146 D66 -0.01118 -0.02497 0.000001000.00000 147 D67 0.01540 0.02910 0.000001000.00000 148 D68 0.00125 0.00053 0.000001000.00000 149 D69 -0.06081 0.03318 0.000001000.00000 150 D70 -0.00184 -0.04785 0.000001000.00000 151 D71 -0.02193 0.12512 0.000001000.00000 152 D72 -0.04482 0.06407 0.000001000.00000 153 D73 0.01415 -0.01696 0.000001000.00000 154 D74 -0.00594 0.15600 0.000001000.00000 155 D75 0.05883 -0.02046 0.000001000.00000 156 D76 0.04478 -0.01349 0.000001000.00000 157 D77 0.04263 -0.03092 0.000001000.00000 158 D78 0.01162 -0.11558 0.000001000.00000 159 D79 -0.00243 -0.10861 0.000001000.00000 160 D80 -0.00457 -0.12605 0.000001000.00000 161 D81 -0.00206 0.05200 0.000001000.00000 162 D82 -0.01611 0.05897 0.000001000.00000 163 D83 -0.01825 0.04153 0.000001000.00000 164 D84 -0.10077 0.07816 0.000001000.00000 165 D85 -0.10667 0.05102 0.000001000.00000 166 D86 -0.13352 0.05430 0.000001000.00000 167 D87 -0.00007 -0.00125 0.000001000.00000 168 D88 -0.00606 -0.00307 0.000001000.00000 169 D89 0.01937 -0.00291 0.000001000.00000 170 D90 0.00511 -0.00003 0.000001000.00000 171 D91 -0.00089 -0.00185 0.000001000.00000 172 D92 0.02454 -0.00168 0.000001000.00000 173 D93 -0.01989 0.00184 0.000001000.00000 174 D94 -0.02589 0.00002 0.000001000.00000 175 D95 -0.00046 0.00019 0.000001000.00000 176 D96 0.05067 -0.03815 0.000001000.00000 177 D97 0.08466 -0.01474 0.000001000.00000 178 D98 0.05548 -0.01101 0.000001000.00000 RFO step: Lambda0=5.537534455D-04 Lambda=-1.30732418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.03482799 RMS(Int)= 0.00208487 Iteration 2 RMS(Cart)= 0.00170339 RMS(Int)= 0.00119960 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00119959 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68057 -0.00719 0.00000 -0.01086 -0.00943 2.67114 R2 2.67247 -0.00686 0.00000 -0.01015 -0.00879 2.66368 R3 2.06427 -0.00093 0.00000 -0.00047 -0.00047 2.06381 R4 2.67341 -0.01913 0.00000 -0.04600 -0.04722 2.62619 R5 2.82529 -0.00458 0.00000 -0.01223 -0.01213 2.81316 R6 4.12827 0.00809 0.00000 -0.00846 -0.00969 4.11858 R7 2.06260 -0.00104 0.00000 -0.00073 -0.00073 2.06186 R8 2.82060 -0.00473 0.00000 -0.01398 -0.01405 2.80655 R9 4.22514 0.00693 0.00000 -0.04534 -0.04592 4.17922 R10 2.30866 -0.00530 0.00000 -0.00289 -0.00138 2.30727 R11 2.30909 -0.00555 0.00000 -0.00334 -0.00142 2.30767 R12 4.34319 0.00458 0.00000 0.15228 0.15201 4.49520 R13 4.51777 0.00399 0.00000 0.14900 0.14854 4.66630 R14 2.62813 -0.01273 0.00000 -0.01843 -0.01774 2.61039 R15 2.08326 -0.00085 0.00000 -0.00180 -0.00180 2.08146 R16 2.81852 -0.00486 0.00000 -0.01655 -0.01662 2.80190 R17 2.66862 -0.00791 0.00000 -0.04299 -0.04158 2.62704 R18 2.07822 -0.00063 0.00000 0.00044 0.00044 2.07866 R19 2.62943 -0.01119 0.00000 -0.01439 -0.01375 2.61568 R20 2.07826 -0.00059 0.00000 0.00078 0.00078 2.07904 R21 2.08511 -0.00097 0.00000 -0.00220 -0.00220 2.08291 R22 2.82212 -0.00492 0.00000 -0.01670 -0.01714 2.80498 R23 2.12822 -0.00075 0.00000 0.00068 0.00025 2.12847 R24 2.13403 -0.00140 0.00000 -0.00359 -0.00359 2.13044 R25 2.91006 -0.01538 0.00000 -0.08230 -0.08423 2.82583 R26 2.12558 -0.00053 0.00000 0.00184 0.00144 2.12702 R27 2.13386 -0.00149 0.00000 -0.00439 -0.00439 2.12947 A1 1.87179 -0.00494 0.00000 -0.00459 -0.00837 1.86342 A2 2.20926 -0.00031 0.00000 0.01968 0.01965 2.22891 A3 2.11570 -0.00030 0.00000 -0.01014 -0.01003 2.10566 A4 1.53772 0.00088 0.00000 -0.03963 -0.03910 1.49862 A5 1.86519 0.00058 0.00000 0.00499 0.00447 1.86966 A6 1.86919 -0.00048 0.00000 0.01035 0.01046 1.87965 A7 1.72643 -0.00050 0.00000 -0.00039 -0.00147 1.72496 A8 2.21030 -0.00020 0.00000 0.02036 0.01980 2.23010 A9 1.86446 0.00041 0.00000 0.00581 0.00543 1.86989 A10 1.88257 -0.00071 0.00000 -0.01471 -0.01449 1.86808 A11 2.12780 -0.00034 0.00000 -0.01306 -0.01265 2.11516 A12 1.48721 0.00094 0.00000 -0.03062 -0.02967 1.45754 A13 1.74242 -0.00009 0.00000 0.01664 0.01566 1.75808 A14 1.88452 0.00250 0.00000 0.02024 0.01760 1.90212 A15 2.02111 -0.00245 0.00000 0.00310 0.00632 2.02743 A16 2.37077 -0.00001 0.00000 -0.02411 -0.02484 2.34593 A17 1.88599 0.00221 0.00000 0.01990 0.01688 1.90287 A18 2.03051 -0.00237 0.00000 0.00030 0.00350 2.03400 A19 2.36135 0.00019 0.00000 -0.02248 -0.02304 2.33831 A20 1.35544 0.00066 0.00000 -0.05827 -0.06052 1.29492 A21 1.26305 0.00090 0.00000 -0.05840 -0.06114 1.20191 A22 1.60057 0.00087 0.00000 0.00844 0.00945 1.61002 A23 1.70593 -0.00084 0.00000 -0.02571 -0.02598 1.67996 A24 1.67558 0.00046 0.00000 0.01332 0.01226 1.68785 A25 2.10877 0.00003 0.00000 0.00207 0.00242 2.11118 A26 2.11143 -0.00020 0.00000 -0.00247 -0.00281 2.10863 A27 2.02205 0.00001 0.00000 0.00146 0.00153 2.02358 A28 2.07051 0.00003 0.00000 -0.00472 -0.00514 2.06538 A29 2.11209 -0.00018 0.00000 -0.00375 -0.00439 2.10770 A30 2.09014 0.00011 0.00000 0.00001 -0.00074 2.08940 A31 2.06967 -0.00002 0.00000 -0.00394 -0.00430 2.06538 A32 2.09040 0.00006 0.00000 -0.00045 -0.00106 2.08934 A33 2.11067 -0.00008 0.00000 -0.00366 -0.00411 2.10656 A34 1.61200 0.00049 0.00000 -0.01190 -0.01065 1.60135 A35 1.69108 -0.00045 0.00000 0.01123 0.01074 1.70183 A36 1.70217 0.00035 0.00000 0.00245 0.00130 1.70347 A37 2.10577 0.00012 0.00000 0.00332 0.00368 2.10945 A38 2.10999 -0.00036 0.00000 -0.00017 -0.00053 2.10946 A39 2.01908 0.00010 0.00000 -0.00350 -0.00341 2.01568 A40 1.89304 0.00063 0.00000 0.03327 0.03402 1.92706 A41 1.87096 0.00003 0.00000 0.01056 0.00972 1.88069 A42 1.98435 0.00025 0.00000 0.00399 0.00440 1.98874 A43 1.83812 0.00079 0.00000 0.01251 0.01311 1.85123 A44 1.98720 -0.00162 0.00000 -0.06299 -0.06569 1.92151 A45 1.88092 0.00004 0.00000 0.00689 0.00769 1.88861 A46 2.30665 -0.00115 0.00000 -0.02894 -0.03235 2.27429 A47 1.98784 -0.00026 0.00000 0.00248 0.00304 1.99089 A48 1.90567 0.00075 0.00000 0.02441 0.02491 1.93058 A49 1.86254 0.00028 0.00000 0.01659 0.01555 1.87809 A50 1.96955 -0.00131 0.00000 -0.05649 -0.05944 1.91012 A51 1.88451 0.00007 0.00000 0.00610 0.00690 1.89141 A52 1.84491 0.00062 0.00000 0.01138 0.01241 1.85732 A53 2.27111 -0.00155 0.00000 -0.04340 -0.04637 2.22475 D1 0.30477 -0.00263 0.00000 -0.12998 -0.12989 0.17488 D2 -2.73185 -0.00292 0.00000 -0.12229 -0.12110 -2.85295 D3 -0.29409 0.00255 0.00000 0.13481 0.13456 -0.15954 D4 2.75373 0.00284 0.00000 0.11346 0.11177 2.86550 D5 -0.01547 0.00008 0.00000 0.00917 0.00910 -0.00638 D6 2.70645 -0.00029 0.00000 0.03732 0.03792 2.74437 D7 -1.71702 -0.00052 0.00000 0.05252 0.05185 -1.66518 D8 -2.70497 0.00020 0.00000 -0.02034 -0.02120 -2.72617 D9 0.01695 -0.00018 0.00000 0.00782 0.00762 0.02457 D10 1.87666 -0.00040 0.00000 0.02301 0.02155 1.89822 D11 1.74158 0.00072 0.00000 -0.02602 -0.02559 1.71599 D12 -1.81968 0.00034 0.00000 0.00214 0.00323 -1.81646 D13 0.04003 0.00012 0.00000 0.01733 0.01716 0.05719 D14 -2.54905 -0.00069 0.00000 -0.12236 -0.12316 -2.67221 D15 0.71211 -0.00090 0.00000 -0.09783 -0.09765 0.61447 D16 0.16987 -0.00082 0.00000 -0.08570 -0.08647 0.08339 D17 -2.85215 -0.00103 0.00000 -0.06117 -0.06097 -2.91312 D18 2.10736 -0.00136 0.00000 -0.07323 -0.07442 2.03294 D19 -0.91466 -0.00158 0.00000 -0.04870 -0.04891 -0.96357 D20 1.16512 -0.00001 0.00000 -0.01133 -0.01109 1.15403 D21 -0.95130 -0.00017 0.00000 -0.01408 -0.01430 -0.96560 D22 -2.99597 -0.00024 0.00000 -0.01333 -0.01336 -3.00933 D23 -1.06639 0.00009 0.00000 -0.01990 -0.01990 -1.08629 D24 3.10038 -0.00006 0.00000 -0.02265 -0.02311 3.07727 D25 1.05571 -0.00013 0.00000 -0.02191 -0.02217 1.03354 D26 -3.00069 -0.00020 0.00000 -0.02811 -0.02718 -3.02787 D27 1.16608 -0.00036 0.00000 -0.03086 -0.03039 1.13569 D28 -0.87859 -0.00043 0.00000 -0.03011 -0.02946 -0.90805 D29 -0.19779 0.00100 0.00000 0.07200 0.07304 -0.12475 D30 2.80799 0.00120 0.00000 0.06562 0.06572 2.87371 D31 2.54841 0.00068 0.00000 0.10805 0.10871 2.65712 D32 -0.72899 0.00088 0.00000 0.10168 0.10139 -0.62760 D33 -2.15586 0.00168 0.00000 0.07962 0.08085 -2.07501 D34 0.84993 0.00189 0.00000 0.07324 0.07353 0.92346 D35 0.99656 -0.00018 0.00000 -0.00842 -0.00834 0.98822 D36 3.11583 -0.00010 0.00000 -0.00785 -0.00733 3.10850 D37 -1.12212 -0.00015 0.00000 -0.00844 -0.00826 -1.13038 D38 -1.22051 -0.00020 0.00000 -0.01754 -0.01807 -1.23858 D39 0.89876 -0.00011 0.00000 -0.01697 -0.01706 0.88170 D40 2.94399 -0.00016 0.00000 -0.01756 -0.01799 2.92601 D41 2.94047 0.00001 0.00000 0.00024 -0.00060 2.93986 D42 -1.22345 0.00009 0.00000 0.00080 0.00040 -1.22304 D43 0.82178 0.00004 0.00000 0.00022 -0.00052 0.82126 D44 1.68431 -0.00066 0.00000 -0.08021 -0.08036 1.60395 D45 -1.31375 -0.00117 0.00000 -0.07420 -0.07305 -1.38680 D46 -1.59553 0.00063 0.00000 0.09141 0.09113 -1.50440 D47 1.41917 0.00110 0.00000 0.06617 0.06465 1.48382 D48 0.69890 0.00193 0.00000 0.13055 0.12875 0.82765 D49 -0.91035 -0.00166 0.00000 -0.14245 -0.14031 -1.05065 D50 -1.18656 -0.00047 0.00000 -0.01494 -0.01408 -1.20063 D51 1.79988 -0.00071 0.00000 -0.07728 -0.07677 1.72310 D52 -2.93298 -0.00002 0.00000 0.00976 0.01029 -2.92269 D53 0.05345 -0.00026 0.00000 -0.05259 -0.05241 0.00104 D54 0.52463 0.00058 0.00000 0.00555 0.00571 0.53034 D55 -2.77212 0.00034 0.00000 -0.05680 -0.05698 -2.82911 D56 -1.07967 0.00201 0.00000 0.05418 0.05704 -1.02263 D57 -3.05639 0.00078 0.00000 0.01846 0.01929 -3.03710 D58 1.14997 0.00055 0.00000 0.00040 0.00030 1.15028 D59 -2.74868 0.00073 0.00000 0.03646 0.03887 -2.70980 D60 1.55779 -0.00050 0.00000 0.00075 0.00112 1.55892 D61 -0.51903 -0.00073 0.00000 -0.01732 -0.01787 -0.53690 D62 0.69402 0.00130 0.00000 0.03230 0.03431 0.72833 D63 -1.28270 0.00007 0.00000 -0.00341 -0.00344 -1.28613 D64 2.92366 -0.00016 0.00000 -0.02148 -0.02243 2.90124 D65 0.01539 0.00001 0.00000 0.00275 0.00271 0.01810 D66 2.98969 -0.00023 0.00000 -0.05122 -0.05175 2.93794 D67 -2.97304 0.00027 0.00000 0.06463 0.06506 -2.90798 D68 0.00125 0.00003 0.00000 0.01065 0.01060 0.01186 D69 1.21370 0.00008 0.00000 -0.00659 -0.00750 1.20620 D70 2.94928 -0.00013 0.00000 -0.00021 -0.00089 2.94838 D71 -0.53549 -0.00058 0.00000 -0.00212 -0.00241 -0.53791 D72 -1.75858 0.00031 0.00000 0.04772 0.04721 -1.71137 D73 -0.02300 0.00009 0.00000 0.05410 0.05382 0.03081 D74 2.77541 -0.00036 0.00000 0.05218 0.05230 2.82771 D75 -1.20470 -0.00035 0.00000 0.00679 0.00653 -1.19817 D76 1.01437 -0.00170 0.00000 -0.04692 -0.05037 0.96400 D77 3.00080 -0.00048 0.00000 -0.01342 -0.01466 2.98614 D78 0.49392 0.00037 0.00000 -0.00581 -0.00538 0.48855 D79 2.71300 -0.00098 0.00000 -0.05953 -0.06228 2.65072 D80 -1.58376 0.00025 0.00000 -0.02602 -0.02657 -1.61033 D81 -2.97467 -0.00005 0.00000 -0.00639 -0.00552 -2.98019 D82 -0.75560 -0.00139 0.00000 -0.06011 -0.06242 -0.81802 D83 1.23083 -0.00017 0.00000 -0.02660 -0.02671 1.20412 D84 0.55300 -0.00104 0.00000 -0.12380 -0.12279 0.43021 D85 2.55136 -0.00033 0.00000 -0.09046 -0.08828 2.46308 D86 -1.67502 -0.00065 0.00000 -0.10821 -0.10569 -1.78071 D87 0.01968 0.00008 0.00000 0.01485 0.01488 0.03456 D88 -2.16583 0.00037 0.00000 0.02674 0.02724 -2.13859 D89 2.08483 0.00032 0.00000 0.04124 0.04114 2.12596 D90 2.19973 -0.00020 0.00000 0.01102 0.01071 2.21044 D91 0.01422 0.00009 0.00000 0.02291 0.02307 0.03729 D92 -2.01831 0.00003 0.00000 0.03741 0.03696 -1.98134 D93 -2.05144 -0.00014 0.00000 -0.00540 -0.00534 -2.05679 D94 2.04623 0.00015 0.00000 0.00649 0.00701 2.05325 D95 0.01370 0.00010 0.00000 0.02099 0.02091 0.03461 D96 -0.34170 0.00039 0.00000 0.11972 0.11771 -0.22399 D97 1.88770 -0.00036 0.00000 0.09932 0.09621 1.98390 D98 -2.33956 -0.00060 0.00000 0.08331 0.08054 -2.25902 Item Value Threshold Converged? Maximum Force 0.019132 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.173936 0.001800 NO RMS Displacement 0.035097 0.001200 NO Predicted change in Energy=-8.383969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.131473 0.105693 0.221669 2 6 0 0.234997 0.706924 -1.048375 3 1 0 -0.212356 1.350675 -1.808759 4 6 0 0.299389 -0.681281 -1.040722 5 1 0 -0.090073 -1.372571 -1.789667 6 6 0 1.430784 -1.062010 -0.157154 7 6 0 1.349857 1.202133 -0.195164 8 8 0 1.781692 -2.099387 0.382702 9 8 0 1.626239 2.286487 0.293743 10 6 0 -1.416512 -1.402808 0.153446 11 6 0 -2.323901 -0.738316 -0.648577 12 6 0 -2.344770 0.651171 -0.610253 13 6 0 -1.440541 1.299370 0.213219 14 1 0 -1.216838 -2.476950 0.013582 15 1 0 -2.866882 -1.270028 -1.443818 16 1 0 -2.913455 1.209092 -1.369017 17 1 0 -1.294058 2.389662 0.144555 18 6 0 -0.981573 -0.825382 1.447977 19 1 0 0.031557 -1.224702 1.735642 20 1 0 -1.695935 -1.185422 2.242359 21 6 0 -0.970406 0.669738 1.472493 22 1 0 0.062181 1.032416 1.735437 23 1 0 -1.650426 1.016414 2.301481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360320 0.000000 3 H 3.341579 1.092119 0.000000 4 C 2.359976 1.389719 2.231728 0.000000 5 H 3.341556 2.231475 2.726057 1.091092 0.000000 6 C 1.413507 2.313722 3.353917 1.485160 2.252676 7 C 1.409558 1.488661 2.250836 2.316397 3.353347 8 O 2.238450 3.509363 4.547709 2.496874 2.958201 9 O 2.239714 2.496369 2.945623 3.514111 4.546980 10 C 3.855960 2.936465 3.589138 2.211550 2.352880 11 C 4.617362 2.965892 3.188813 2.653051 2.587345 12 C 4.585455 2.617300 2.544192 2.992041 3.251186 13 C 3.766194 2.179459 2.366319 2.919367 3.602025 14 H 4.233737 3.656861 4.356676 2.575835 2.396030 15 H 5.445182 3.699510 3.748037 3.245672 2.800143 16 H 5.403616 3.204331 2.740321 3.742146 3.848820 17 H 4.117854 2.567625 2.462724 3.657136 4.398317 18 C 3.473009 3.171716 3.991648 2.802722 3.402429 19 H 2.910620 3.394601 4.388034 2.841696 3.530504 20 H 4.516549 4.258920 5.004433 3.874802 4.344082 21 C 3.391808 2.794487 3.435831 3.123120 3.948126 22 H 2.726221 2.808099 3.569032 3.271098 4.270070 23 H 4.411099 3.856442 4.367362 4.225431 4.987930 6 7 8 9 10 6 C 0.000000 7 C 2.265907 0.000000 8 O 1.220956 3.379415 0.000000 9 O 3.384368 1.221165 4.389530 0.000000 10 C 2.884391 3.815762 3.281203 4.784237 0.000000 11 C 3.800518 4.179404 4.446565 5.063695 1.381356 12 C 4.170743 3.758474 5.057590 4.388666 2.379859 13 C 3.736014 2.821799 4.686477 3.222736 2.702946 14 H 3.006844 4.490784 3.044665 5.554450 1.101459 15 H 4.490959 5.044958 5.062929 5.987993 2.161587 16 H 5.049646 4.421969 6.004911 4.953219 3.373537 17 H 4.407928 2.918205 5.446881 2.925925 3.794457 18 C 2.907217 3.499471 3.223901 4.220980 1.482701 19 H 2.359446 3.369785 2.378759 4.117102 2.152201 20 H 3.943256 4.573706 4.048153 5.185374 2.118700 21 C 3.379411 2.906569 4.053362 3.278094 2.496867 22 H 3.137132 2.326829 3.820314 2.469302 3.258764 23 H 4.456298 3.907611 5.016908 4.047299 3.243672 11 12 13 14 15 11 C 0.000000 12 C 1.390172 0.000000 13 C 2.382264 1.384160 0.000000 14 H 2.164923 3.383274 3.788204 0.000000 15 H 1.099979 2.158341 3.373726 2.510642 0.000000 16 H 2.158472 1.100182 2.163584 4.286839 2.480685 17 H 3.387312 2.167045 1.102229 4.868987 4.288361 18 C 2.490976 2.876600 2.499970 2.200117 3.480600 19 H 3.386629 3.830020 3.294812 2.468219 4.302554 20 H 2.991949 3.454194 3.218203 2.620119 3.868614 21 C 2.883315 2.495407 1.484330 3.477182 3.982987 22 H 3.809515 3.382458 2.155594 4.112946 4.897787 23 H 3.497926 3.015578 2.117771 4.198342 4.553553 16 17 18 19 20 16 H 0.000000 17 H 2.511393 0.000000 18 C 3.975764 3.483255 0.000000 19 H 4.922942 4.165626 1.126340 0.000000 20 H 4.500898 4.164555 1.127379 1.800704 0.000000 21 C 3.484325 2.196886 1.495363 2.159185 2.135581 22 H 4.303865 2.492470 2.150226 2.257326 2.875195 23 H 3.886505 2.581693 2.137299 2.858643 2.203100 21 22 23 21 C 0.000000 22 H 1.125571 0.000000 23 H 1.126868 1.803797 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 8 0 -2.185076 0.044944 0.079107 2 6 0 -0.290129 -0.711704 -1.107389 3 1 0 0.139845 -1.404168 -1.834259 4 6 0 -0.265233 0.677433 -1.138945 5 1 0 0.192572 1.320769 -1.891948 6 6 0 -1.398476 1.154452 -0.305930 7 6 0 -1.462265 -1.110418 -0.280806 8 8 0 -1.699596 2.227116 0.193521 9 8 0 -1.823962 -2.160526 0.226827 10 6 0 1.452971 1.322751 0.094867 11 6 0 2.341820 0.579216 -0.656964 12 6 0 2.271907 -0.807115 -0.580962 13 6 0 1.300986 -1.372665 0.227348 14 1 0 1.327618 2.402921 -0.080436 15 1 0 2.944005 1.052291 -1.446601 16 1 0 2.828367 -1.421606 -1.304255 17 1 0 1.086974 -2.452993 0.182650 18 6 0 0.939027 0.811600 1.388307 19 1 0 -0.055283 1.282501 1.629637 20 1 0 1.648322 1.148328 2.197319 21 6 0 0.830820 -0.678474 1.452207 22 1 0 -0.231133 -0.967197 1.688441 23 1 0 1.459215 -1.043570 2.313401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386546 0.8992443 0.6902382 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 472.9557915998 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000030 -0.001168 -0.006161 Ang= -0.72 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) = -0.450024591464E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 8 -0.003140528 -0.000892697 0.000911733 2 6 0.008659588 0.005998268 -0.011465157 3 1 0.001478162 -0.000298969 -0.001951221 4 6 0.005413981 -0.004564677 -0.009466650 5 1 0.001616525 -0.000006396 -0.001980390 6 6 0.000113060 -0.002728105 0.006729692 7 6 -0.002141554 0.003925406 0.006851139 8 8 0.005660799 -0.000658759 -0.005447524 9 8 0.005501972 0.000331937 -0.005330534 10 6 -0.005882575 -0.008378521 0.004170124 11 6 0.000342683 -0.018665596 -0.003032389 12 6 0.000426115 0.019461241 -0.001226444 13 6 -0.008838126 0.007445895 0.005357873 14 1 -0.000938947 -0.001033910 0.000638095 15 1 -0.001808671 -0.001030595 0.000915654 16 1 -0.001694516 0.000950038 0.001106302 17 1 -0.000102565 0.000547293 -0.000219663 18 6 -0.001125200 -0.017391729 0.005480047 19 1 -0.001615837 -0.001299786 0.001093650 20 1 -0.000309468 -0.002995172 -0.000220819 21 6 -0.000233378 0.016070368 0.005411767 22 1 -0.001403537 0.002449555 0.001461862 23 1 0.000022015 0.002764912 0.000212853 ------------------------------------------------------------------- Cartesian Forces: Max 0.019461241 RMS 0.005818734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023886886 RMS 0.003169230 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08262 0.00201 0.00527 0.00645 0.00966 Eigenvalues --- 0.01020 0.01360 0.01597 0.02044 0.02350 Eigenvalues --- 0.02576 0.02749 0.02901 0.03258 0.03420 Eigenvalues --- 0.03514 0.03621 0.03842 0.04871 0.05083 Eigenvalues --- 0.05537 0.06748 0.06937 0.07128 0.07219 Eigenvalues --- 0.07538 0.08422 0.08835 0.09499 0.09954 Eigenvalues --- 0.10862 0.12296 0.12489 0.14420 0.15502 Eigenvalues --- 0.15715 0.16779 0.18546 0.19121 0.19665 Eigenvalues --- 0.20999 0.23610 0.24320 0.27479 0.28639 Eigenvalues --- 0.29643 0.29777 0.31045 0.32560 0.34044 Eigenvalues --- 0.35810 0.35825 0.35883 0.35886 0.36021 Eigenvalues --- 0.36334 0.36982 0.37070 0.50886 0.56329 Eigenvalues --- 0.59525 1.01195 1.031881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49181 0.47748 0.20364 -0.17598 0.17154 D8 D6 D14 D31 D80 1 -0.15642 0.15551 -0.15043 0.15015 -0.13407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05231 -0.00900 0.01403 -0.08262 2 R2 0.04979 -0.01063 -0.00335 0.00201 3 R3 -0.00106 -0.00352 -0.00030 0.00527 4 R4 0.00935 -0.12223 0.00081 0.00645 5 R5 0.00555 -0.01876 0.00083 0.00966 6 R6 -0.28935 0.47748 0.00001 0.01020 7 R7 -0.00096 -0.00435 0.00041 0.01360 8 R8 0.00705 -0.02107 0.00142 0.01597 9 R9 -0.32487 0.49181 0.00020 0.02044 10 R10 -0.00292 -0.00956 -0.00007 0.02350 11 R11 0.00322 -0.01026 -0.00031 0.02576 12 R12 0.33635 -0.07316 -0.00057 0.02749 13 R13 0.28989 -0.04773 -0.00008 0.02901 14 R14 0.02867 -0.06639 -0.00032 0.03258 15 R15 -0.00204 -0.00217 0.00099 0.03420 16 R16 0.00138 0.00136 -0.00057 0.03514 17 R17 -0.25581 0.20364 0.00044 0.03621 18 R18 -0.00270 0.01365 -0.00285 0.03842 19 R19 0.03017 -0.06395 -0.00116 0.04871 20 R20 -0.00272 0.01355 0.00063 0.05083 21 R21 -0.00211 -0.00483 -0.00072 0.05537 22 R22 0.00764 0.00117 0.00136 0.06748 23 R23 -0.00752 0.00969 -0.00294 0.06937 24 R24 -0.00433 0.01024 0.00001 0.07128 25 R25 -0.18058 0.04474 0.00040 0.07219 26 R26 -0.01110 0.00943 -0.00022 0.07538 27 R27 -0.00428 0.01056 0.00288 0.08422 28 A1 0.06243 -0.03126 0.00582 0.08835 29 A2 0.04512 0.05059 0.00049 0.09499 30 A3 -0.11731 -0.00124 0.00135 0.09954 31 A4 -0.01821 -0.08459 -0.00316 0.10862 32 A5 0.03294 0.01275 -0.00153 0.12296 33 A6 0.04374 0.00106 0.01241 0.12489 34 A7 0.05873 -0.06243 0.00000 0.14420 35 A8 0.03988 0.04683 0.00011 0.15502 36 A9 0.02972 0.01273 -0.00400 0.15715 37 A10 0.00744 0.00485 0.00809 0.16779 38 A11 -0.10659 -0.00138 -0.00167 0.18546 39 A12 0.00585 -0.09201 0.00076 0.19121 40 A13 0.07337 -0.05745 0.00024 0.19665 41 A14 -0.04375 0.00227 0.00874 0.20999 42 A15 0.04091 -0.02496 -0.00019 0.23610 43 A16 -0.00634 0.01910 -0.00458 0.24320 44 A17 -0.04609 0.00182 -0.00011 0.27479 45 A18 0.04704 -0.02340 -0.00186 0.28639 46 A19 -0.01049 0.01780 0.00123 0.29643 47 A20 -0.10027 0.05943 -0.00074 0.29777 48 A21 -0.07055 0.04403 0.01778 0.31045 49 A22 0.01813 -0.06469 -0.00001 0.32560 50 A23 0.02211 -0.03197 0.00180 0.34044 51 A24 0.01223 -0.05412 0.00015 0.35810 52 A25 0.06031 0.02321 0.00003 0.35825 53 A26 -0.12008 0.01793 -0.00053 0.35883 54 A27 0.04361 0.00448 -0.00043 0.35886 55 A28 0.05444 0.01082 0.00008 0.36021 56 A29 -0.02007 -0.00023 -0.00290 0.36334 57 A30 -0.03388 -0.01897 -0.00181 0.36982 58 A31 0.05629 0.01146 -0.00008 0.37070 59 A32 -0.03412 -0.01948 0.02551 0.50886 60 A33 -0.02189 -0.00072 -0.00005 0.56329 61 A34 0.00314 -0.06093 0.01312 0.59525 62 A35 0.05242 -0.03920 0.00003 1.01195 63 A36 -0.00273 -0.04981 0.00015 1.03188 64 A37 0.06061 0.02482 0.000001000.00000 65 A38 -0.12610 0.01687 0.000001000.00000 66 A39 0.04736 0.00833 0.000001000.00000 67 A40 -0.00216 -0.00356 0.000001000.00000 68 A41 -0.00220 -0.01687 0.000001000.00000 69 A42 0.03744 0.03032 0.000001000.00000 70 A43 0.00083 0.00376 0.000001000.00000 71 A44 -0.03195 -0.02086 0.000001000.00000 72 A45 -0.00370 0.00581 0.000001000.00000 73 A46 -0.06706 0.05523 0.000001000.00000 74 A47 0.04216 0.02715 0.000001000.00000 75 A48 0.00153 -0.00628 0.000001000.00000 76 A49 -0.00527 -0.01337 0.000001000.00000 77 A50 -0.04053 -0.01590 0.000001000.00000 78 A51 -0.00377 0.00637 0.000001000.00000 79 A52 0.00426 0.00079 0.000001000.00000 80 A53 -0.08374 0.04570 0.000001000.00000 81 D1 -0.17803 0.00650 0.000001000.00000 82 D2 -0.10983 0.03119 0.000001000.00000 83 D3 0.17670 -0.00638 0.000001000.00000 84 D4 0.10638 -0.03217 0.000001000.00000 85 D5 -0.00339 -0.00181 0.000001000.00000 86 D6 -0.13027 0.15551 0.000001000.00000 87 D7 -0.03209 0.09812 0.000001000.00000 88 D8 0.12617 -0.15642 0.000001000.00000 89 D9 -0.00070 0.00089 0.000001000.00000 90 D10 0.09747 -0.05649 0.000001000.00000 91 D11 0.02846 -0.09186 0.000001000.00000 92 D12 -0.09842 0.06546 0.000001000.00000 93 D13 -0.00024 0.00807 0.000001000.00000 94 D14 -0.03679 -0.15043 0.000001000.00000 95 D15 0.04604 -0.11404 0.000001000.00000 96 D16 -0.11171 0.00579 0.000001000.00000 97 D17 -0.02887 0.04218 0.000001000.00000 98 D18 -0.03156 -0.01392 0.000001000.00000 99 D19 0.05127 0.02247 0.000001000.00000 100 D20 0.12208 0.00388 0.000001000.00000 101 D21 0.05389 -0.00621 0.000001000.00000 102 D22 -0.00577 0.00449 0.000001000.00000 103 D23 0.07352 -0.02043 0.000001000.00000 104 D24 0.00534 -0.03052 0.000001000.00000 105 D25 -0.05433 -0.01982 0.000001000.00000 106 D26 0.00127 -0.00948 0.000001000.00000 107 D27 -0.06691 -0.01957 0.000001000.00000 108 D28 -0.12658 -0.00887 0.000001000.00000 109 D29 0.11460 -0.00740 0.000001000.00000 110 D30 0.03238 -0.04300 0.000001000.00000 111 D31 0.03469 0.15015 0.000001000.00000 112 D32 -0.04753 0.11455 0.000001000.00000 113 D33 0.06682 0.00653 0.000001000.00000 114 D34 -0.01540 -0.02907 0.000001000.00000 115 D35 -0.06418 0.00257 0.000001000.00000 116 D36 0.00214 0.01258 0.000001000.00000 117 D37 0.05318 0.00122 0.000001000.00000 118 D38 -0.10849 -0.01954 0.000001000.00000 119 D39 -0.04217 -0.00953 0.000001000.00000 120 D40 0.00887 -0.02089 0.000001000.00000 121 D41 0.00060 -0.00521 0.000001000.00000 122 D42 0.06692 0.00480 0.000001000.00000 123 D43 0.11795 -0.00656 0.000001000.00000 124 D44 -0.08169 -0.03030 0.000001000.00000 125 D45 0.01038 0.00527 0.000001000.00000 126 D46 0.05709 0.04604 0.000001000.00000 127 D47 -0.03664 0.00945 0.000001000.00000 128 D48 0.09585 0.01531 0.000001000.00000 129 D49 -0.05695 -0.06218 0.000001000.00000 130 D50 0.03472 -0.02964 0.000001000.00000 131 D51 0.03320 -0.07548 0.000001000.00000 132 D52 -0.01025 0.04448 0.000001000.00000 133 D53 -0.01177 -0.00136 0.000001000.00000 134 D54 0.04378 -0.13014 0.000001000.00000 135 D55 0.04226 -0.17598 0.000001000.00000 136 D56 -0.01228 0.01822 0.000001000.00000 137 D57 -0.01089 0.02515 0.000001000.00000 138 D58 -0.02817 0.01059 0.000001000.00000 139 D59 -0.01859 0.12439 0.000001000.00000 140 D60 -0.01719 0.13132 0.000001000.00000 141 D61 -0.03448 0.11676 0.000001000.00000 142 D62 0.02812 -0.04494 0.000001000.00000 143 D63 0.02952 -0.03801 0.000001000.00000 144 D64 0.01223 -0.05257 0.000001000.00000 145 D65 0.00194 0.00451 0.000001000.00000 146 D66 0.00069 -0.03913 0.000001000.00000 147 D67 0.00182 0.04750 0.000001000.00000 148 D68 0.00057 0.00386 0.000001000.00000 149 D69 -0.06425 0.03158 0.000001000.00000 150 D70 0.00729 -0.04833 0.000001000.00000 151 D71 -0.04586 0.12500 0.000001000.00000 152 D72 -0.06152 0.07812 0.000001000.00000 153 D73 0.01002 -0.00179 0.000001000.00000 154 D74 -0.04313 0.17154 0.000001000.00000 155 D75 0.06080 -0.01901 0.000001000.00000 156 D76 0.03989 -0.02466 0.000001000.00000 157 D77 0.04279 -0.03471 0.000001000.00000 158 D78 0.03711 -0.11837 0.000001000.00000 159 D79 0.01620 -0.12402 0.000001000.00000 160 D80 0.01909 -0.13407 0.000001000.00000 161 D81 -0.00850 0.04914 0.000001000.00000 162 D82 -0.02941 0.04349 0.000001000.00000 163 D83 -0.02651 0.03343 0.000001000.00000 164 D84 -0.09467 0.04131 0.000001000.00000 165 D85 -0.09790 0.02168 0.000001000.00000 166 D86 -0.11803 0.02002 0.000001000.00000 167 D87 -0.00141 0.00336 0.000001000.00000 168 D88 -0.00264 0.00415 0.000001000.00000 169 D89 0.01618 0.00825 0.000001000.00000 170 D90 -0.00147 0.00489 0.000001000.00000 171 D91 -0.00269 0.00568 0.000001000.00000 172 D92 0.01612 0.00978 0.000001000.00000 173 D93 -0.01977 0.00140 0.000001000.00000 174 D94 -0.02100 0.00219 0.000001000.00000 175 D95 -0.00218 0.00629 0.000001000.00000 176 D96 0.03663 -0.00240 0.000001000.00000 177 D97 0.06243 0.01645 0.000001000.00000 178 D98 0.03967 0.01627 0.000001000.00000 RFO step: Lambda0=2.318203364D-03 Lambda=-7.09839859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02606669 RMS(Int)= 0.00088615 Iteration 2 RMS(Cart)= 0.00092117 RMS(Int)= 0.00043907 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00043907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67114 0.00123 0.00000 0.00188 0.00242 2.67356 R2 2.66368 0.00220 0.00000 0.00469 0.00507 2.66875 R3 2.06381 0.00058 0.00000 0.00293 0.00293 2.06674 R4 2.62619 0.00970 0.00000 0.06702 0.06672 2.69290 R5 2.81316 0.00269 0.00000 0.00942 0.00943 2.82260 R6 4.11858 0.01292 0.00000 -0.05480 -0.05490 4.06368 R7 2.06186 0.00079 0.00000 0.00387 0.00387 2.06573 R8 2.80655 0.00318 0.00000 0.01206 0.01184 2.81838 R9 4.17922 0.01225 0.00000 -0.06823 -0.06835 4.11088 R10 2.30727 -0.00031 0.00000 0.00253 0.00288 2.31015 R11 2.30767 -0.00047 0.00000 0.00225 0.00283 2.31050 R12 4.49520 0.00391 0.00000 0.10962 0.10955 4.60475 R13 4.66630 0.00323 0.00000 0.09705 0.09663 4.76293 R14 2.61039 0.00339 0.00000 0.00778 0.00799 2.61838 R15 2.08146 0.00076 0.00000 0.00455 0.00455 2.08600 R16 2.80190 0.00439 0.00000 0.00536 0.00546 2.80736 R17 2.62704 0.02259 0.00000 -0.01768 -0.01725 2.60980 R18 2.07866 0.00073 0.00000 -0.00380 -0.00380 2.07486 R19 2.61568 0.00212 0.00000 0.00400 0.00420 2.61989 R20 2.07904 0.00059 0.00000 -0.00406 -0.00406 2.07498 R21 2.08291 0.00054 0.00000 0.00481 0.00481 2.08772 R22 2.80498 0.00454 0.00000 0.00624 0.00625 2.81123 R23 2.12847 0.00154 0.00000 0.00428 0.00438 2.13285 R24 2.13044 0.00100 0.00000 -0.00116 -0.00116 2.12928 R25 2.82583 0.02389 0.00000 0.10681 0.10609 2.93191 R26 2.12702 0.00154 0.00000 0.00473 0.00441 2.13143 R27 2.12947 0.00099 0.00000 -0.00149 -0.00149 2.12798 A1 1.86342 0.00458 0.00000 0.02891 0.02758 1.89100 A2 2.22891 -0.00093 0.00000 -0.01543 -0.01542 2.21348 A3 2.10566 0.00075 0.00000 0.00915 0.00914 2.11480 A4 1.49862 0.00158 0.00000 0.03120 0.03141 1.53003 A5 1.86966 -0.00011 0.00000 -0.00363 -0.00383 1.86583 A6 1.87965 0.00062 0.00000 -0.00325 -0.00335 1.87630 A7 1.72496 -0.00171 0.00000 -0.00651 -0.00687 1.71809 A8 2.23010 -0.00060 0.00000 -0.01101 -0.01111 2.21899 A9 1.86989 -0.00040 0.00000 -0.00463 -0.00489 1.86499 A10 1.86808 0.00162 0.00000 -0.00166 -0.00169 1.86638 A11 2.11516 0.00052 0.00000 0.00156 0.00132 2.11648 A12 1.45754 0.00121 0.00000 0.03522 0.03538 1.49292 A13 1.75808 -0.00179 0.00000 -0.00045 -0.00085 1.75722 A14 1.90212 -0.00182 0.00000 -0.00167 -0.00277 1.89935 A15 2.02743 0.00090 0.00000 0.01240 0.01363 2.04105 A16 2.34593 0.00105 0.00000 -0.00603 -0.00685 2.33908 A17 1.90287 -0.00208 0.00000 -0.00251 -0.00378 1.89909 A18 2.03400 0.00079 0.00000 0.00923 0.01071 2.04472 A19 2.33831 0.00145 0.00000 -0.00325 -0.00381 2.33449 A20 1.29492 0.00087 0.00000 -0.04691 -0.04678 1.24814 A21 1.20191 0.00083 0.00000 -0.05554 -0.05537 1.14654 A22 1.61002 0.00003 0.00000 0.01949 0.01966 1.62968 A23 1.67996 0.00097 0.00000 0.00489 0.00468 1.68463 A24 1.68785 -0.00044 0.00000 0.02544 0.02569 1.71354 A25 2.11118 0.00049 0.00000 -0.00769 -0.00784 2.10334 A26 2.10863 -0.00039 0.00000 -0.00666 -0.00761 2.10102 A27 2.02358 -0.00027 0.00000 -0.00070 -0.00107 2.02251 A28 2.06538 0.00012 0.00000 0.00516 0.00491 2.07029 A29 2.10770 -0.00032 0.00000 -0.00738 -0.00723 2.10047 A30 2.08940 0.00025 0.00000 0.00185 0.00190 2.09130 A31 2.06538 0.00026 0.00000 0.00542 0.00514 2.07052 A32 2.08934 0.00028 0.00000 0.00245 0.00256 2.09189 A33 2.10656 -0.00049 0.00000 -0.00787 -0.00775 2.09881 A34 1.60135 0.00038 0.00000 0.01410 0.01424 1.61559 A35 1.70183 0.00050 0.00000 0.01215 0.01200 1.71383 A36 1.70347 -0.00064 0.00000 0.01896 0.01908 1.72254 A37 2.10945 0.00035 0.00000 -0.00797 -0.00810 2.10135 A38 2.10946 -0.00021 0.00000 -0.00269 -0.00334 2.10612 A39 2.01568 -0.00022 0.00000 -0.00434 -0.00473 2.01095 A40 1.92706 -0.00020 0.00000 0.00275 0.00314 1.93020 A41 1.88069 -0.00116 0.00000 0.00043 0.00040 1.88108 A42 1.98874 -0.00042 0.00000 -0.02072 -0.02071 1.96803 A43 1.85123 0.00016 0.00000 0.00740 0.00768 1.85891 A44 1.92151 -0.00055 0.00000 -0.00801 -0.00895 1.91256 A45 1.88861 0.00226 0.00000 0.02087 0.02092 1.90952 A46 2.27429 0.00070 0.00000 -0.01519 -0.01545 2.25884 A47 1.99089 -0.00015 0.00000 -0.01833 -0.01811 1.97278 A48 1.93058 -0.00041 0.00000 -0.00024 0.00013 1.93072 A49 1.87809 -0.00117 0.00000 0.00479 0.00466 1.88275 A50 1.91012 -0.00047 0.00000 -0.00449 -0.00561 1.90451 A51 1.89141 0.00222 0.00000 0.02043 0.02054 1.91195 A52 1.85732 0.00006 0.00000 -0.00023 0.00014 1.85746 A53 2.22475 0.00148 0.00000 -0.00935 -0.00952 2.21523 D1 0.17488 -0.00072 0.00000 -0.08153 -0.08222 0.09266 D2 -2.85295 -0.00177 0.00000 -0.11552 -0.11664 -2.96959 D3 -0.15954 0.00051 0.00000 0.08302 0.08378 -0.07576 D4 2.86550 0.00178 0.00000 0.10788 0.10888 2.97437 D5 -0.00638 0.00029 0.00000 0.01788 0.01789 0.01152 D6 2.74437 -0.00088 0.00000 -0.02000 -0.01937 2.72500 D7 -1.66518 -0.00238 0.00000 -0.02313 -0.02306 -1.68824 D8 -2.72617 0.00080 0.00000 0.03999 0.03947 -2.68670 D9 0.02457 -0.00038 0.00000 0.00211 0.00221 0.02678 D10 1.89822 -0.00188 0.00000 -0.00102 -0.00148 1.89673 D11 1.71599 0.00252 0.00000 0.05015 0.05012 1.76610 D12 -1.81646 0.00134 0.00000 0.01227 0.01285 -1.80360 D13 0.05719 -0.00016 0.00000 0.00914 0.00916 0.06635 D14 -2.67221 0.00055 0.00000 -0.02782 -0.02747 -2.69967 D15 0.61447 -0.00089 0.00000 -0.05998 -0.05979 0.55468 D16 0.08339 -0.00038 0.00000 -0.05490 -0.05445 0.02894 D17 -2.91312 -0.00182 0.00000 -0.08705 -0.08678 -2.99990 D18 2.03294 -0.00041 0.00000 -0.06203 -0.06184 1.97110 D19 -0.96357 -0.00185 0.00000 -0.09419 -0.09416 -1.05773 D20 1.15403 0.00027 0.00000 -0.00235 -0.00212 1.15190 D21 -0.96560 -0.00021 0.00000 0.00189 0.00195 -0.96364 D22 -3.00933 0.00004 0.00000 -0.00038 -0.00029 -3.00962 D23 -1.08629 0.00060 0.00000 0.00365 0.00360 -1.08269 D24 3.07727 0.00013 0.00000 0.00788 0.00768 3.08495 D25 1.03354 0.00038 0.00000 0.00562 0.00543 1.03897 D26 -3.02787 0.00123 0.00000 0.01117 0.01145 -3.01642 D27 1.13569 0.00075 0.00000 0.01540 0.01553 1.15122 D28 -0.90805 0.00101 0.00000 0.01313 0.01329 -0.89476 D29 -0.12475 0.00104 0.00000 0.05127 0.05075 -0.07400 D30 2.87371 0.00228 0.00000 0.09586 0.09546 2.96917 D31 2.65712 -0.00033 0.00000 0.01313 0.01289 2.67002 D32 -0.62760 0.00091 0.00000 0.05773 0.05760 -0.57000 D33 -2.07501 0.00012 0.00000 0.05478 0.05454 -2.02047 D34 0.92346 0.00136 0.00000 0.09938 0.09925 1.02271 D35 0.98822 -0.00048 0.00000 -0.01972 -0.01947 0.96875 D36 3.10850 0.00013 0.00000 -0.02398 -0.02367 3.08483 D37 -1.13038 -0.00004 0.00000 -0.01911 -0.01884 -1.14923 D38 -1.23858 -0.00037 0.00000 -0.01853 -0.01861 -1.25719 D39 0.88170 0.00024 0.00000 -0.02280 -0.02281 0.85889 D40 2.92601 0.00007 0.00000 -0.01793 -0.01798 2.90802 D41 2.93986 -0.00112 0.00000 -0.02551 -0.02572 2.91414 D42 -1.22304 -0.00051 0.00000 -0.02978 -0.02992 -1.25296 D43 0.82126 -0.00068 0.00000 -0.02491 -0.02509 0.79617 D44 1.60395 -0.00042 0.00000 -0.02429 -0.02319 1.58076 D45 -1.38680 -0.00157 0.00000 -0.07032 -0.06952 -1.45632 D46 -1.50440 0.00047 0.00000 0.04191 0.04155 -1.46285 D47 1.48382 0.00182 0.00000 0.07509 0.07493 1.55875 D48 0.82765 -0.00095 0.00000 0.00222 0.00111 0.82876 D49 -1.05065 0.00163 0.00000 -0.02469 -0.02309 -1.07374 D50 -1.20063 0.00154 0.00000 0.00727 0.00748 -1.19316 D51 1.72310 0.00179 0.00000 0.00560 0.00558 1.72868 D52 -2.92269 0.00031 0.00000 -0.00940 -0.00887 -2.93156 D53 0.00104 0.00056 0.00000 -0.01107 -0.01077 -0.00972 D54 0.53034 0.00098 0.00000 0.04808 0.04840 0.57874 D55 -2.82911 0.00124 0.00000 0.04641 0.04650 -2.78260 D56 -1.02263 0.00026 0.00000 0.01299 0.01377 -1.00886 D57 -3.03710 0.00083 0.00000 0.00247 0.00269 -3.03440 D58 1.15028 -0.00095 0.00000 -0.01115 -0.01089 1.13938 D59 -2.70980 0.00057 0.00000 -0.02437 -0.02363 -2.73343 D60 1.55892 0.00114 0.00000 -0.03489 -0.03471 1.52421 D61 -0.53690 -0.00064 0.00000 -0.04851 -0.04830 -0.58519 D62 0.72833 0.00107 0.00000 0.03150 0.03219 0.76052 D63 -1.28613 0.00164 0.00000 0.02098 0.02111 -1.26502 D64 2.90124 -0.00013 0.00000 0.00735 0.00753 2.90876 D65 0.01810 -0.00001 0.00000 0.00154 0.00164 0.01974 D66 2.93794 0.00017 0.00000 0.00053 0.00039 2.93833 D67 -2.90798 -0.00018 0.00000 0.00439 0.00470 -2.90328 D68 0.01186 -0.00001 0.00000 0.00337 0.00345 0.01531 D69 1.20620 -0.00139 0.00000 -0.01022 -0.01035 1.19585 D70 2.94838 -0.00053 0.00000 0.01158 0.01119 2.95957 D71 -0.53791 -0.00085 0.00000 -0.04073 -0.04097 -0.57887 D72 -1.71137 -0.00167 0.00000 -0.01058 -0.01047 -1.72184 D73 0.03081 -0.00081 0.00000 0.01123 0.01107 0.04188 D74 2.82771 -0.00112 0.00000 -0.04109 -0.04108 2.78663 D75 -1.19817 0.00083 0.00000 -0.00477 -0.00496 -1.20313 D76 0.96400 -0.00024 0.00000 -0.02474 -0.02557 0.93843 D77 2.98614 -0.00106 0.00000 -0.02241 -0.02266 2.96348 D78 0.48855 0.00084 0.00000 0.02306 0.02298 0.51152 D79 2.65072 -0.00022 0.00000 0.00309 0.00237 2.65308 D80 -1.61033 -0.00105 0.00000 0.00542 0.00528 -1.60506 D81 -2.98019 0.00064 0.00000 -0.02730 -0.02728 -3.00747 D82 -0.81802 -0.00042 0.00000 -0.04727 -0.04789 -0.86590 D83 1.20412 -0.00124 0.00000 -0.04494 -0.04497 1.15914 D84 0.43021 0.00133 0.00000 -0.01645 -0.01640 0.41381 D85 2.46308 -0.00005 0.00000 -0.01042 -0.00998 2.45310 D86 -1.78071 0.00243 0.00000 0.01426 0.01442 -1.76629 D87 0.03456 0.00004 0.00000 0.01631 0.01625 0.05081 D88 -2.13859 0.00106 0.00000 0.03364 0.03332 -2.10527 D89 2.12596 0.00002 0.00000 0.02508 0.02483 2.15080 D90 2.21044 -0.00097 0.00000 -0.00197 -0.00159 2.20885 D91 0.03729 0.00005 0.00000 0.01536 0.01547 0.05277 D92 -1.98134 -0.00099 0.00000 0.00680 0.00699 -1.97435 D93 -2.05679 0.00019 0.00000 0.01428 0.01451 -2.04227 D94 2.05325 0.00121 0.00000 0.03161 0.03158 2.08483 D95 0.03461 0.00018 0.00000 0.02305 0.02310 0.05771 D96 -0.22399 -0.00185 0.00000 0.03747 0.03730 -0.18669 D97 1.98390 -0.00268 0.00000 0.01043 0.01024 1.99414 D98 -2.25902 -0.00028 0.00000 0.03204 0.03162 -2.22740 Item Value Threshold Converged? Maximum Force 0.023887 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.140047 0.001800 NO RMS Displacement 0.025892 0.001200 NO Predicted change in Energy=-3.005650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.072078 0.111787 0.295779 2 6 0 0.225357 0.721996 -1.046965 3 1 0 -0.206390 1.349513 -1.831780 4 6 0 0.293747 -0.701312 -1.032421 5 1 0 -0.064077 -1.387171 -1.804761 6 6 0 1.424225 -1.070788 -0.132501 7 6 0 1.339212 1.219162 -0.184900 8 8 0 1.818086 -2.123424 0.348423 9 8 0 1.652223 2.322205 0.239631 10 6 0 -1.399696 -1.405182 0.137668 11 6 0 -2.324427 -0.731111 -0.643580 12 6 0 -2.345461 0.649118 -0.600996 13 6 0 -1.424892 1.303052 0.203359 14 1 0 -1.217546 -2.483282 -0.014124 15 1 0 -2.879250 -1.261706 -1.428550 16 1 0 -2.928454 1.210097 -1.343354 17 1 0 -1.298581 2.398258 0.131954 18 6 0 -0.988171 -0.857267 1.455780 19 1 0 0.025445 -1.255459 1.752247 20 1 0 -1.718034 -1.233027 2.227598 21 6 0 -0.964979 0.693868 1.480249 22 1 0 0.076597 1.043816 1.734862 23 1 0 -1.636566 1.067775 2.303181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363407 0.000000 3 H 3.354086 1.093672 0.000000 4 C 2.363833 1.425024 2.257210 0.000000 5 H 3.349971 2.259781 2.740515 1.093138 0.000000 6 C 1.414787 2.342563 3.377027 1.491425 2.260884 7 C 1.412241 1.493654 2.262320 2.345103 3.374336 8 O 2.250212 3.546872 4.573082 2.500548 2.953102 9 O 2.250640 2.500389 2.948103 3.550384 4.569978 10 C 3.792020 2.927292 3.590411 2.175383 2.357379 11 C 4.574072 2.962370 3.197952 2.647059 2.624488 12 C 4.539558 2.610231 2.565347 2.995865 3.286371 13 C 3.695464 2.150409 2.372487 2.915192 3.622383 14 H 4.201435 3.663678 4.360807 2.548795 2.395482 15 H 5.419913 3.703953 3.758356 3.246363 2.842970 16 H 5.375720 3.205092 2.769048 3.759354 3.894015 17 H 4.076289 2.553839 2.479717 3.674045 4.427678 18 C 3.413180 3.198507 4.035976 2.803351 3.430142 19 H 2.859960 3.433056 4.436764 2.851918 3.560572 20 H 4.461547 4.280379 5.043127 3.867519 4.361107 21 C 3.311420 2.793653 3.460471 3.137583 3.991696 22 H 2.630891 2.804329 3.590887 3.278792 4.296327 23 H 4.324075 3.848350 4.384368 4.240521 5.037328 6 7 8 9 10 6 C 0.000000 7 C 2.292126 0.000000 8 O 1.222480 3.418572 0.000000 9 O 3.420945 1.222664 4.450052 0.000000 10 C 2.856456 3.806948 3.303696 4.818508 0.000000 11 C 3.798549 4.175668 4.481408 5.090829 1.385586 12 C 4.169904 3.751653 5.091513 4.414448 2.379127 13 C 3.723625 2.792500 4.720030 3.241701 2.709148 14 H 2.998018 4.502696 3.078311 5.602917 1.103865 15 H 4.498455 5.049435 5.095602 6.013443 2.159330 16 H 5.061069 4.422112 6.041863 4.972446 3.371975 17 H 4.417906 2.906651 5.496006 2.953747 3.804788 18 C 2.896185 3.524216 3.271769 4.308101 1.485592 19 H 2.354350 3.406211 2.436729 4.211186 2.158775 20 H 3.933216 4.602188 4.102225 5.286806 2.121033 21 C 3.379833 2.891012 4.118691 3.322703 2.529331 22 H 3.126452 2.304438 3.871228 2.520435 3.275372 23 H 4.458077 3.881846 5.093079 4.080192 3.295614 11 12 13 14 15 11 C 0.000000 12 C 1.381046 0.000000 13 C 2.379976 1.386385 0.000000 14 H 2.165988 3.380613 3.798239 0.000000 15 H 1.097971 2.149657 3.369906 2.500822 0.000000 16 H 2.150075 1.098032 2.159088 4.281952 2.473760 17 H 3.383306 2.166256 1.104775 4.884398 4.281241 18 C 2.491747 2.888210 2.535007 2.203896 3.472623 19 H 3.396590 3.845304 3.323929 2.484480 4.307524 20 H 2.977128 3.455008 3.258093 2.615137 3.836230 21 C 2.896431 2.497862 1.487640 3.520118 3.993723 22 H 3.817364 3.387977 2.160364 4.144174 4.905063 23 H 3.520304 3.018618 2.123539 4.260926 4.571276 16 17 18 19 20 16 H 0.000000 17 H 2.498949 0.000000 18 C 3.984199 3.528074 0.000000 19 H 4.938343 4.210467 1.128657 0.000000 20 H 4.492846 4.213537 1.126765 1.807258 0.000000 21 C 3.477709 2.198666 1.551501 2.203360 2.199670 22 H 4.305043 2.508972 2.196755 2.299909 2.940664 23 H 3.871234 2.568783 2.200975 2.909162 2.303484 21 22 23 21 C 0.000000 22 H 1.127905 0.000000 23 H 1.126079 1.805128 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 8 0 -2.128658 0.047965 0.148251 2 6 0 -0.281486 -0.729182 -1.104621 3 1 0 0.133892 -1.409865 -1.853121 4 6 0 -0.252614 0.695204 -1.135978 5 1 0 0.178656 1.329591 -1.914766 6 6 0 -1.386422 1.169450 -0.291042 7 6 0 -1.456785 -1.121504 -0.270502 8 8 0 -1.724063 2.261497 0.142422 9 8 0 -1.859593 -2.186370 0.175270 10 6 0 1.442367 1.321489 0.075260 11 6 0 2.345937 0.561278 -0.649646 12 6 0 2.270771 -0.815079 -0.564328 13 6 0 1.279486 -1.378653 0.224218 14 1 0 1.340075 2.403831 -0.116030 15 1 0 2.963423 1.027146 -1.428888 16 1 0 2.839991 -1.438206 -1.266734 17 1 0 1.081013 -2.464612 0.181447 18 6 0 0.947584 0.846243 1.392952 19 1 0 -0.046259 1.321382 1.638685 20 1 0 1.673550 1.197167 2.179988 21 6 0 0.817252 -0.698155 1.463708 22 1 0 -0.254266 -0.968541 1.689341 23 1 0 1.431903 -1.089176 2.322405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190416 0.9031440 0.6854066 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 471.9972919698 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001348 0.001134 0.001546 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) = -0.458742427194E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 8 -0.001332144 -0.000664104 0.000180670 2 6 0.005790354 -0.015316199 -0.000491328 3 1 0.003747641 -0.001962326 -0.001444960 4 6 0.000983015 0.016508644 0.000785697 5 1 0.003380686 0.002396057 -0.001446717 6 6 -0.005127458 0.004198977 -0.000450826 7 6 -0.006399499 -0.003878452 0.000659534 8 8 0.003744111 0.005519497 -0.004319695 9 8 0.004223755 -0.005714427 -0.004377635 10 6 0.006575108 -0.007052889 0.006727249 11 6 -0.003189116 -0.015019407 -0.006543909 12 6 -0.004399990 0.014749925 -0.005398470 13 6 0.005238347 0.006940396 0.008963652 14 1 -0.000850089 0.000190580 0.000941902 15 1 -0.003018254 -0.001980383 -0.000165731 16 1 -0.002997655 0.001882067 -0.000125316 17 1 0.000253965 -0.000707098 -0.000259883 18 6 0.000306473 0.017068522 0.004023254 19 1 -0.004247017 0.001445274 0.000366060 20 1 0.000963013 0.001776192 -0.000907618 21 6 -0.000128981 -0.017764214 0.003153943 22 1 -0.004020560 -0.000593942 0.001075487 23 1 0.000504295 -0.002022692 -0.000945359 ------------------------------------------------------------------- Cartesian Forces: Max 0.017764214 RMS 0.005854840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015103705 RMS 0.002916330 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 --- -0.07924 -0.00851 0.00525 0.00666 0.00961 Eigenvalues --- 0.01022 0.01359 0.01594 0.02057 0.02381 Eigenvalues --- 0.02618 0.02794 0.02970 0.03281 0.03457 Eigenvalues --- 0.03545 0.03697 0.03845 0.04874 0.05141 Eigenvalues --- 0.05556 0.06685 0.06881 0.07059 0.07161 Eigenvalues --- 0.07430 0.08386 0.08732 0.09443 0.09777 Eigenvalues --- 0.10836 0.12207 0.12404 0.14281 0.15502 Eigenvalues --- 0.15795 0.18054 0.18672 0.19271 0.19771 Eigenvalues --- 0.21319 0.23559 0.24392 0.27405 0.29408 Eigenvalues --- 0.29627 0.29878 0.31520 0.32570 0.34329 Eigenvalues --- 0.35824 0.35858 0.35885 0.35901 0.36021 Eigenvalues --- 0.36330 0.37056 0.37071 0.50576 0.56685 Eigenvalues --- 0.60178 1.00978 1.032021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.47883 0.46523 -0.18044 0.17598 0.17221 D14 D6 D31 D8 D80 1 -0.16335 0.16165 0.16063 -0.16044 -0.13966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04997 -0.00325 0.00286 -0.07924 2 R2 0.04765 -0.00542 -0.00703 -0.00851 3 R3 -0.00188 -0.00100 -0.00013 0.00525 4 R4 0.01109 -0.09531 0.00034 0.00666 5 R5 0.00565 -0.01011 -0.00061 0.00961 6 R6 -0.30616 0.46523 0.00003 0.01022 7 R7 -0.00180 -0.00179 0.00052 0.01359 8 R8 0.00712 -0.01282 0.00162 0.01594 9 R9 -0.33941 0.47883 -0.00035 0.02057 10 R10 -0.00322 -0.00683 -0.00004 0.02381 11 R11 0.00313 -0.00752 -0.00037 0.02618 12 R12 0.33720 -0.07123 0.00006 0.02794 13 R13 0.28927 -0.04819 0.00024 0.02970 14 R14 0.03511 -0.07881 -0.00050 0.03281 15 R15 -0.00354 -0.00176 0.00132 0.03457 16 R16 0.00462 -0.00260 -0.00050 0.03545 17 R17 -0.24317 0.17221 0.00032 0.03697 18 R18 -0.00392 0.00987 -0.00099 0.03845 19 R19 0.03606 -0.07744 -0.00264 0.04874 20 R20 -0.00393 0.00971 -0.00058 0.05141 21 R21 -0.00367 -0.00420 -0.00056 0.05556 22 R22 0.01004 -0.00228 0.00047 0.06685 23 R23 -0.01037 0.01338 -0.00010 0.06881 24 R24 -0.00666 0.01274 -0.00002 0.07059 25 R25 -0.17823 0.09237 -0.00118 0.07161 26 R26 -0.01356 0.01273 -0.00001 0.07430 27 R27 -0.00656 0.01276 0.00279 0.08386 28 A1 0.05443 -0.01920 -0.00344 0.08732 29 A2 0.03768 0.05307 -0.00097 0.09443 30 A3 -0.11438 0.00401 -0.00037 0.09777 31 A4 -0.00829 -0.09272 -0.00594 0.10836 32 A5 0.02963 0.01136 0.00100 0.12207 33 A6 0.04314 0.00116 0.00137 0.12404 34 A7 0.06258 -0.05871 -0.00011 0.14281 35 A8 0.03302 0.04984 -0.00015 0.15502 36 A9 0.02579 0.01264 0.00124 0.15795 37 A10 0.00821 0.00096 -0.00891 0.18054 38 A11 -0.10469 0.00472 -0.00403 0.18672 39 A12 0.01547 -0.09899 0.00196 0.19271 40 A13 0.07575 -0.05284 0.01065 0.19771 41 A14 -0.04525 -0.00271 -0.00576 0.21319 42 A15 0.04595 -0.01564 -0.00037 0.23559 43 A16 -0.00665 0.01577 -0.00545 0.24392 44 A17 -0.04810 -0.00240 -0.00005 0.27405 45 A18 0.05200 -0.01486 0.01575 0.29408 46 A19 -0.01076 0.01397 -0.00219 0.29627 47 A20 -0.09552 0.05687 0.00895 0.29878 48 A21 -0.06412 0.04145 0.01027 0.31520 49 A22 0.02472 -0.06504 -0.00037 0.32570 50 A23 0.02657 -0.03605 -0.01028 0.34329 51 A24 0.01680 -0.05157 -0.00018 0.35824 52 A25 0.05519 0.02816 -0.00362 0.35858 53 A26 -0.11899 0.02123 0.00007 0.35885 54 A27 0.03953 0.00534 -0.00467 0.35901 55 A28 0.04888 0.02093 0.00044 0.36021 56 A29 -0.01777 -0.00587 -0.00264 0.36330 57 A30 -0.02949 -0.02475 0.00551 0.37056 58 A31 0.04994 0.02182 0.00135 0.37071 59 A32 -0.02946 -0.02515 0.01163 0.50576 60 A33 -0.01902 -0.00653 -0.00101 0.56685 61 A34 0.01056 -0.06273 -0.01598 0.60178 62 A35 0.05394 -0.03879 -0.00646 1.00978 63 A36 0.00293 -0.04843 -0.00719 1.03202 64 A37 0.05563 0.02935 0.000001000.00000 65 A38 -0.12473 0.02000 0.000001000.00000 66 A39 0.04286 0.00826 0.000001000.00000 67 A40 -0.00119 0.00366 0.000001000.00000 68 A41 -0.00196 -0.01816 0.000001000.00000 69 A42 0.03411 0.02222 0.000001000.00000 70 A43 0.00177 0.00229 0.000001000.00000 71 A44 -0.03080 -0.02316 0.000001000.00000 72 A45 -0.00312 0.01247 0.000001000.00000 73 A46 -0.07138 0.05381 0.000001000.00000 74 A47 0.03964 0.01836 0.000001000.00000 75 A48 0.00225 0.00034 0.000001000.00000 76 A49 -0.00647 -0.01391 0.000001000.00000 77 A50 -0.03967 -0.01761 0.000001000.00000 78 A51 -0.00335 0.01323 0.000001000.00000 79 A52 0.00626 -0.00114 0.000001000.00000 80 A53 -0.08613 0.04294 0.000001000.00000 81 D1 -0.16889 0.00229 0.000001000.00000 82 D2 -0.10450 0.02899 0.000001000.00000 83 D3 0.16670 -0.00104 0.000001000.00000 84 D4 0.10166 -0.03089 0.000001000.00000 85 D5 -0.00354 -0.00162 0.000001000.00000 86 D6 -0.14299 0.16165 0.000001000.00000 87 D7 -0.04391 0.10791 0.000001000.00000 88 D8 0.13756 -0.16044 0.000001000.00000 89 D9 -0.00189 0.00282 0.000001000.00000 90 D10 0.09719 -0.05092 0.000001000.00000 91 D11 0.03813 -0.09968 0.000001000.00000 92 D12 -0.10132 0.06358 0.000001000.00000 93 D13 -0.00224 0.00984 0.000001000.00000 94 D14 -0.01391 -0.16335 0.000001000.00000 95 D15 0.06221 -0.12413 0.000001000.00000 96 D16 -0.10142 -0.00046 0.000001000.00000 97 D17 -0.02530 0.03876 0.000001000.00000 98 D18 -0.02252 -0.01859 0.000001000.00000 99 D19 0.05360 0.02063 0.000001000.00000 100 D20 0.11846 0.00987 0.000001000.00000 101 D21 0.05213 -0.00238 0.000001000.00000 102 D22 -0.00642 0.01023 0.000001000.00000 103 D23 0.07293 -0.01279 0.000001000.00000 104 D24 0.00659 -0.02504 0.000001000.00000 105 D25 -0.05195 -0.01243 0.000001000.00000 106 D26 0.00413 -0.00233 0.000001000.00000 107 D27 -0.06220 -0.01458 0.000001000.00000 108 D28 -0.12074 -0.00197 0.000001000.00000 109 D29 0.10648 -0.00426 0.000001000.00000 110 D30 0.02947 -0.03970 0.000001000.00000 111 D31 0.01534 0.16063 0.000001000.00000 112 D32 -0.06167 0.12519 0.000001000.00000 113 D33 0.05888 0.01176 0.000001000.00000 114 D34 -0.01812 -0.02368 0.000001000.00000 115 D35 -0.05927 -0.00896 0.000001000.00000 116 D36 0.00467 0.00364 0.000001000.00000 117 D37 0.05469 -0.00931 0.000001000.00000 118 D38 -0.10021 -0.02954 0.000001000.00000 119 D39 -0.03627 -0.01694 0.000001000.00000 120 D40 0.01376 -0.02989 0.000001000.00000 121 D41 0.00198 -0.01603 0.000001000.00000 122 D42 0.06592 -0.00343 0.000001000.00000 123 D43 0.11595 -0.01638 0.000001000.00000 124 D44 -0.07042 -0.03509 0.000001000.00000 125 D45 0.01547 0.00183 0.000001000.00000 126 D46 0.04242 0.05172 0.000001000.00000 127 D47 -0.04382 0.01078 0.000001000.00000 128 D48 0.09047 0.01890 0.000001000.00000 129 D49 -0.04463 -0.06891 0.000001000.00000 130 D50 0.04032 -0.03131 0.000001000.00000 131 D51 0.04501 -0.08407 0.000001000.00000 132 D52 -0.01463 0.04595 0.000001000.00000 133 D53 -0.00995 -0.00681 0.000001000.00000 134 D54 0.05374 -0.12768 0.000001000.00000 135 D55 0.05842 -0.18044 0.000001000.00000 136 D56 -0.01351 0.02504 0.000001000.00000 137 D57 -0.01385 0.03075 0.000001000.00000 138 D58 -0.02990 0.01363 0.000001000.00000 139 D59 -0.02498 0.12870 0.000001000.00000 140 D60 -0.02532 0.13441 0.000001000.00000 141 D61 -0.04137 0.11729 0.000001000.00000 142 D62 0.03517 -0.04169 0.000001000.00000 143 D63 0.03483 -0.03598 0.000001000.00000 144 D64 0.01878 -0.05310 0.000001000.00000 145 D65 0.00097 0.00514 0.000001000.00000 146 D66 0.00595 -0.04495 0.000001000.00000 147 D67 -0.00513 0.05522 0.000001000.00000 148 D68 -0.00015 0.00513 0.000001000.00000 149 D69 -0.06759 0.03117 0.000001000.00000 150 D70 0.01086 -0.04758 0.000001000.00000 151 D71 -0.05652 0.12326 0.000001000.00000 152 D72 -0.07127 0.08389 0.000001000.00000 153 D73 0.00718 0.00514 0.000001000.00000 154 D74 -0.06020 0.17598 0.000001000.00000 155 D75 0.06330 -0.02123 0.000001000.00000 156 D76 0.04181 -0.03071 0.000001000.00000 157 D77 0.04681 -0.03990 0.000001000.00000 158 D78 0.04766 -0.12098 0.000001000.00000 159 D79 0.02618 -0.13047 0.000001000.00000 160 D80 0.03118 -0.13966 0.000001000.00000 161 D81 -0.01113 0.04589 0.000001000.00000 162 D82 -0.03261 0.03641 0.000001000.00000 163 D83 -0.02762 0.02721 0.000001000.00000 164 D84 -0.09180 0.03211 0.000001000.00000 165 D85 -0.09375 0.01375 0.000001000.00000 166 D86 -0.11270 0.01759 0.000001000.00000 167 D87 -0.00293 0.00475 0.000001000.00000 168 D88 -0.00415 0.00453 0.000001000.00000 169 D89 0.01265 0.00844 0.000001000.00000 170 D90 -0.00319 0.00803 0.000001000.00000 171 D91 -0.00441 0.00782 0.000001000.00000 172 D92 0.01239 0.01173 0.000001000.00000 173 D93 -0.02041 0.00472 0.000001000.00000 174 D94 -0.02163 0.00450 0.000001000.00000 175 D95 -0.00483 0.00842 0.000001000.00000 176 D96 0.02750 0.00837 0.000001000.00000 177 D97 0.05156 0.01956 0.000001000.00000 178 D98 0.03044 0.02538 0.000001000.00000 RFO step: Lambda0=1.030929637D-04 Lambda=-1.39381970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.03687976 RMS(Int)= 0.00207761 Iteration 2 RMS(Cart)= 0.00222787 RMS(Int)= 0.00099834 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00099832 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67356 -0.00848 0.00000 -0.01492 -0.01368 2.65988 R2 2.66875 -0.00784 0.00000 -0.01184 -0.01098 2.65777 R3 2.06674 -0.00157 0.00000 -0.00492 -0.00492 2.06182 R4 2.69290 -0.01408 0.00000 -0.03761 -0.03876 2.65414 R5 2.82260 -0.00465 0.00000 -0.02304 -0.02258 2.80002 R6 4.06368 0.00627 0.00000 -0.00401 -0.00487 4.05881 R7 2.06573 -0.00159 0.00000 -0.00440 -0.00440 2.06133 R8 2.81838 -0.00427 0.00000 -0.01932 -0.01916 2.79923 R9 4.11088 0.00575 0.00000 -0.01916 -0.01920 4.09168 R10 2.31015 -0.00543 0.00000 -0.00477 -0.00408 2.30607 R11 2.31050 -0.00567 0.00000 -0.00524 -0.00378 2.30672 R12 4.60475 0.00195 0.00000 0.14650 0.14637 4.75112 R13 4.76293 0.00191 0.00000 0.15243 0.15213 4.91506 R14 2.61838 0.00642 0.00000 0.03954 0.04019 2.65857 R15 2.08600 -0.00046 0.00000 0.00166 0.00166 2.08766 R16 2.80736 0.00306 0.00000 0.00727 0.00675 2.81412 R17 2.60980 0.01410 0.00000 0.06944 0.07071 2.68051 R18 2.07486 0.00260 0.00000 0.00882 0.00882 2.08368 R19 2.61989 0.00702 0.00000 0.04156 0.04207 2.66196 R20 2.07498 0.00264 0.00000 0.00894 0.00894 2.08392 R21 2.08772 -0.00066 0.00000 0.00115 0.00115 2.08887 R22 2.81123 0.00277 0.00000 0.00724 0.00647 2.81771 R23 2.13285 -0.00325 0.00000 -0.00508 -0.00535 2.12751 R24 2.12928 -0.00184 0.00000 -0.00798 -0.00798 2.12130 R25 2.93191 -0.01510 0.00000 -0.09367 -0.09511 2.83680 R26 2.13143 -0.00281 0.00000 -0.00395 -0.00473 2.12670 R27 2.12798 -0.00166 0.00000 -0.00759 -0.00759 2.12040 A1 1.89100 -0.00519 0.00000 -0.01553 -0.01992 1.87108 A2 2.21348 0.00073 0.00000 -0.00118 -0.00113 2.21235 A3 2.11480 -0.00076 0.00000 -0.00123 -0.00061 2.11420 A4 1.53003 0.00116 0.00000 0.02503 0.02492 1.55495 A5 1.86583 -0.00067 0.00000 0.00236 0.00157 1.86740 A6 1.87630 0.00112 0.00000 0.00094 0.00097 1.87728 A7 1.71809 -0.00096 0.00000 -0.03088 -0.03048 1.68761 A8 2.21899 0.00092 0.00000 0.00169 0.00133 2.22032 A9 1.86499 -0.00106 0.00000 -0.00098 -0.00178 1.86322 A10 1.86638 0.00221 0.00000 0.00813 0.00807 1.87445 A11 2.11648 -0.00078 0.00000 -0.01111 -0.01051 2.10597 A12 1.49292 0.00076 0.00000 0.02944 0.02947 1.52238 A13 1.75722 -0.00096 0.00000 -0.01830 -0.01780 1.73943 A14 1.89935 0.00361 0.00000 0.01524 0.01242 1.91178 A15 2.04105 -0.00513 0.00000 -0.01433 -0.01126 2.02979 A16 2.33908 0.00165 0.00000 0.00283 0.00161 2.34068 A17 1.89909 0.00335 0.00000 0.01275 0.00964 1.90873 A18 2.04472 -0.00494 0.00000 -0.01519 -0.01112 2.03360 A19 2.33449 0.00175 0.00000 0.00491 0.00359 2.33809 A20 1.24814 0.00006 0.00000 -0.06503 -0.06511 1.18302 A21 1.14654 0.00008 0.00000 -0.09266 -0.09208 1.05447 A22 1.62968 0.00086 0.00000 0.00824 0.00855 1.63823 A23 1.68463 0.00171 0.00000 0.00377 0.00372 1.68835 A24 1.71354 -0.00182 0.00000 0.01032 0.00988 1.72342 A25 2.10334 -0.00196 0.00000 -0.00942 -0.00912 2.09422 A26 2.10102 0.00053 0.00000 -0.00358 -0.00404 2.09698 A27 2.02251 0.00114 0.00000 0.00493 0.00488 2.02739 A28 2.07029 -0.00391 0.00000 -0.02510 -0.02510 2.04519 A29 2.10047 0.00165 0.00000 0.01049 0.01043 2.11091 A30 2.09130 0.00234 0.00000 0.01664 0.01662 2.10792 A31 2.07052 -0.00394 0.00000 -0.02424 -0.02439 2.04613 A32 2.09189 0.00227 0.00000 0.01578 0.01577 2.10767 A33 2.09881 0.00175 0.00000 0.00987 0.01000 2.10881 A34 1.61559 0.00114 0.00000 -0.00021 0.00033 1.61592 A35 1.71383 0.00093 0.00000 0.00633 0.00585 1.71968 A36 1.72254 -0.00168 0.00000 0.00193 0.00175 1.72430 A37 2.10135 -0.00187 0.00000 -0.00830 -0.00781 2.09354 A38 2.10612 0.00032 0.00000 0.00271 0.00204 2.10816 A39 2.01095 0.00135 0.00000 0.00249 0.00267 2.01362 A40 1.93020 -0.00078 0.00000 -0.01537 -0.01390 1.91630 A41 1.88108 -0.00047 0.00000 0.00624 0.00619 1.88727 A42 1.96803 0.00288 0.00000 0.01443 0.01400 1.98203 A43 1.85891 0.00086 0.00000 0.01527 0.01573 1.87464 A44 1.91256 -0.00229 0.00000 -0.01286 -0.01492 1.89764 A45 1.90952 -0.00026 0.00000 -0.00721 -0.00652 1.90300 A46 2.25884 -0.00022 0.00000 -0.01511 -0.01486 2.24398 A47 1.97278 0.00305 0.00000 0.01675 0.01725 1.99003 A48 1.93072 -0.00092 0.00000 -0.01377 -0.01253 1.91819 A49 1.88275 -0.00050 0.00000 0.01031 0.00963 1.89238 A50 1.90451 -0.00230 0.00000 -0.01355 -0.01637 1.88814 A51 1.91195 -0.00035 0.00000 -0.00525 -0.00482 1.90713 A52 1.85746 0.00095 0.00000 0.00521 0.00646 1.86392 A53 2.21523 0.00014 0.00000 -0.01395 -0.01368 2.20154 D1 0.09266 -0.00063 0.00000 -0.14229 -0.14149 -0.04883 D2 -2.96959 -0.00215 0.00000 -0.18250 -0.18101 3.13258 D3 -0.07576 0.00036 0.00000 0.14537 0.14435 0.06860 D4 2.97437 0.00206 0.00000 0.16884 0.16716 3.14153 D5 0.01152 0.00017 0.00000 0.03308 0.03317 0.04469 D6 2.72500 -0.00237 0.00000 0.00468 0.00438 2.72937 D7 -1.68824 -0.00297 0.00000 -0.01294 -0.01306 -1.70130 D8 -2.68670 0.00208 0.00000 0.03333 0.03360 -2.65309 D9 0.02678 -0.00046 0.00000 0.00493 0.00481 0.03159 D10 1.89673 -0.00107 0.00000 -0.01269 -0.01262 1.88411 D11 1.76610 0.00298 0.00000 0.06663 0.06673 1.83283 D12 -1.80360 0.00044 0.00000 0.03824 0.03793 -1.76567 D13 0.06635 -0.00017 0.00000 0.02061 0.02050 0.08685 D14 -2.69967 0.00149 0.00000 -0.09139 -0.09156 -2.79124 D15 0.55468 -0.00013 0.00000 -0.11895 -0.11894 0.43574 D16 0.02894 0.00017 0.00000 -0.09168 -0.09217 -0.06323 D17 -2.99990 -0.00145 0.00000 -0.11924 -0.11955 -3.11944 D18 1.97110 0.00083 0.00000 -0.10187 -0.10222 1.86888 D19 -1.05773 -0.00079 0.00000 -0.12943 -0.12960 -1.18733 D20 1.15190 -0.00180 0.00000 -0.03256 -0.03205 1.11985 D21 -0.96364 -0.00024 0.00000 -0.02494 -0.02497 -0.98861 D22 -3.00962 -0.00148 0.00000 -0.02955 -0.02964 -3.03926 D23 -1.08269 -0.00323 0.00000 -0.04071 -0.04052 -1.12320 D24 3.08495 -0.00167 0.00000 -0.03310 -0.03343 3.05152 D25 1.03897 -0.00291 0.00000 -0.03771 -0.03810 1.00087 D26 -3.01642 -0.00244 0.00000 -0.03138 -0.03066 -3.04708 D27 1.15122 -0.00089 0.00000 -0.02376 -0.02358 1.12764 D28 -0.89476 -0.00212 0.00000 -0.02837 -0.02825 -0.92301 D29 -0.07400 0.00043 0.00000 0.08280 0.08361 0.00961 D30 2.96917 0.00191 0.00000 0.13175 0.13230 3.10147 D31 2.67002 -0.00142 0.00000 0.06004 0.06043 2.73044 D32 -0.57000 0.00006 0.00000 0.10899 0.10912 -0.46088 D33 -2.02047 -0.00126 0.00000 0.08155 0.08240 -1.93806 D34 1.02271 0.00021 0.00000 0.13050 0.13109 1.15380 D35 0.96875 0.00357 0.00000 0.00632 0.00624 0.97499 D36 3.08483 0.00197 0.00000 -0.00133 -0.00101 3.08382 D37 -1.14923 0.00315 0.00000 0.00668 0.00694 -1.14229 D38 -1.25719 0.00206 0.00000 -0.00609 -0.00655 -1.26374 D39 0.85889 0.00045 0.00000 -0.01375 -0.01380 0.84509 D40 2.90802 0.00164 0.00000 -0.00574 -0.00585 2.90217 D41 2.91414 0.00274 0.00000 0.00052 -0.00032 2.91382 D42 -1.25296 0.00114 0.00000 -0.00713 -0.00757 -1.26053 D43 0.79617 0.00232 0.00000 0.00088 0.00038 0.79655 D44 1.58076 0.00015 0.00000 -0.05002 -0.05089 1.52987 D45 -1.45632 -0.00182 0.00000 -0.10333 -0.10312 -1.55944 D46 -1.46285 -0.00018 0.00000 0.09563 0.09674 -1.36611 D47 1.55875 0.00198 0.00000 0.12644 0.12669 1.68544 D48 0.82876 -0.00006 0.00000 -0.01838 -0.02150 0.80725 D49 -1.07374 0.00044 0.00000 -0.06014 -0.05561 -1.12935 D50 -1.19316 0.00160 0.00000 0.00079 0.00115 -1.19201 D51 1.72868 0.00230 0.00000 0.01322 0.01335 1.74203 D52 -2.93156 -0.00061 0.00000 -0.00713 -0.00685 -2.93841 D53 -0.00972 0.00009 0.00000 0.00529 0.00535 -0.00437 D54 0.57874 0.00008 0.00000 0.01729 0.01718 0.59593 D55 -2.78260 0.00078 0.00000 0.02972 0.02938 -2.75322 D56 -1.00886 -0.00063 0.00000 -0.01684 -0.01543 -1.02429 D57 -3.03440 -0.00096 0.00000 -0.03040 -0.03021 -3.06462 D58 1.13938 -0.00212 0.00000 -0.03463 -0.03519 1.10420 D59 -2.73343 -0.00065 0.00000 -0.03210 -0.03063 -2.76406 D60 1.52421 -0.00098 0.00000 -0.04566 -0.04542 1.47879 D61 -0.58519 -0.00214 0.00000 -0.04990 -0.05039 -0.63558 D62 0.76052 0.00064 0.00000 -0.00594 -0.00473 0.75580 D63 -1.26502 0.00030 0.00000 -0.01950 -0.01951 -1.28453 D64 2.90876 -0.00085 0.00000 -0.02373 -0.02448 2.88428 D65 0.01974 -0.00013 0.00000 0.00403 0.00381 0.02355 D66 2.93833 0.00048 0.00000 0.01235 0.01198 2.95031 D67 -2.90328 -0.00075 0.00000 -0.00758 -0.00758 -2.91086 D68 0.01531 -0.00013 0.00000 0.00075 0.00059 0.01590 D69 1.19585 -0.00137 0.00000 -0.00320 -0.00348 1.19236 D70 2.95957 0.00012 0.00000 0.00275 0.00229 2.96185 D71 -0.57887 -0.00016 0.00000 -0.00579 -0.00610 -0.58497 D72 -1.72184 -0.00205 0.00000 -0.01230 -0.01241 -1.73425 D73 0.04188 -0.00056 0.00000 -0.00636 -0.00664 0.03524 D74 2.78663 -0.00084 0.00000 -0.01490 -0.01502 2.77161 D75 -1.20313 0.00183 0.00000 -0.00519 -0.00508 -1.20821 D76 0.93843 0.00034 0.00000 -0.02108 -0.02349 0.91494 D77 2.96348 0.00069 0.00000 -0.01637 -0.01709 2.94638 D78 0.51152 0.00223 0.00000 -0.00359 -0.00310 0.50842 D79 2.65308 0.00074 0.00000 -0.01948 -0.02151 2.63157 D80 -1.60506 0.00108 0.00000 -0.01477 -0.01511 -1.62017 D81 -3.00747 0.00128 0.00000 -0.01406 -0.01339 -3.02086 D82 -0.86590 -0.00021 0.00000 -0.02995 -0.03180 -0.89771 D83 1.15914 0.00014 0.00000 -0.02524 -0.02540 1.13374 D84 0.41381 0.00132 0.00000 0.02536 0.02547 0.43928 D85 2.45310 0.00084 0.00000 0.03347 0.03441 2.48751 D86 -1.76629 -0.00018 0.00000 0.02674 0.02752 -1.73877 D87 0.05081 -0.00009 0.00000 0.03455 0.03470 0.08551 D88 -2.10527 0.00067 0.00000 0.05067 0.05111 -2.05416 D89 2.15080 0.00103 0.00000 0.05503 0.05516 2.20595 D90 2.20885 -0.00077 0.00000 0.01533 0.01548 2.22433 D91 0.05277 0.00000 0.00000 0.03144 0.03189 0.08466 D92 -1.97435 0.00035 0.00000 0.03581 0.03594 -1.93841 D93 -2.04227 -0.00119 0.00000 0.02227 0.02226 -2.02002 D94 2.08483 -0.00042 0.00000 0.03839 0.03867 2.12350 D95 0.05771 -0.00006 0.00000 0.04275 0.04272 0.10043 D96 -0.18669 -0.00176 0.00000 0.04965 0.04871 -0.13798 D97 1.99414 -0.00014 0.00000 0.05196 0.05079 2.04493 D98 -2.22740 -0.00123 0.00000 0.04160 0.04017 -2.18723 Item Value Threshold Converged? Maximum Force 0.015104 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.228061 0.001800 NO RMS Displacement 0.037113 0.001200 NO Predicted change in Energy=-8.552573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.970469 0.131508 0.416463 2 6 0 0.222594 0.709441 -1.055353 3 1 0 -0.197762 1.325560 -1.851678 4 6 0 0.295230 -0.692906 -1.027072 5 1 0 -0.019702 -1.385724 -1.808536 6 6 0 1.400897 -1.044738 -0.106243 7 6 0 1.310963 1.217044 -0.187454 8 8 0 1.862862 -2.097389 0.303256 9 8 0 1.676654 2.332155 0.148429 10 6 0 -1.386685 -1.405002 0.135802 11 6 0 -2.339554 -0.746020 -0.662334 12 6 0 -2.360111 0.671316 -0.609697 13 6 0 -1.406040 1.299706 0.214416 14 1 0 -1.196533 -2.483655 -0.008442 15 1 0 -2.902375 -1.289970 -1.438966 16 1 0 -2.951379 1.254150 -1.335499 17 1 0 -1.266732 2.394986 0.161293 18 6 0 -1.001516 -0.841663 1.459399 19 1 0 0.005360 -1.241586 1.765585 20 1 0 -1.748283 -1.194152 2.219787 21 6 0 -0.951260 0.658506 1.481426 22 1 0 0.105104 0.971151 1.711369 23 1 0 -1.591756 1.038202 2.320846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356973 0.000000 3 H 3.357298 1.091070 0.000000 4 C 2.360059 1.404512 2.235446 0.000000 5 H 3.348641 2.239578 2.717467 1.090809 0.000000 6 C 1.407547 2.316539 3.349711 1.481287 2.243250 7 C 1.406432 1.481707 2.248926 2.320470 3.342600 8 O 2.234363 3.523436 4.539438 2.489943 2.917221 9 O 2.236295 2.489294 2.920120 3.527199 4.531000 10 C 3.702717 2.911957 3.580444 2.165224 2.376860 11 C 4.528814 2.972782 3.208310 2.660440 2.665467 12 C 4.483115 2.621150 2.578043 3.014322 3.338584 13 C 3.578592 2.147830 2.393606 2.899330 3.636730 14 H 4.129107 3.647712 4.348008 2.543569 2.414689 15 H 5.404427 3.729642 3.785004 3.278844 2.907844 16 H 5.343621 3.232537 2.802490 3.798240 3.973340 17 H 3.958271 2.557221 2.517623 3.658827 4.441743 18 C 3.296585 3.198178 4.038082 2.808241 3.455338 19 H 2.750849 3.436771 4.440281 2.860771 3.577114 20 H 4.340330 4.270195 5.032881 3.869016 4.387719 21 C 3.154105 2.795671 3.481710 3.110083 3.983783 22 H 2.421026 2.781554 3.593416 3.210030 4.237943 23 H 4.139833 3.846904 4.408600 4.214974 5.039699 6 7 8 9 10 6 C 0.000000 7 C 2.265025 0.000000 8 O 1.220318 3.395711 0.000000 9 O 3.397691 1.220664 4.436159 0.000000 10 C 2.821168 3.775833 3.326710 4.832240 0.000000 11 C 3.793341 4.171978 4.518723 5.124688 1.406853 12 C 4.164551 3.735356 5.131541 4.430419 2.411311 13 C 3.671257 2.747805 4.715280 3.251662 2.705919 14 H 2.970974 4.473784 3.099396 5.609976 1.104743 15 H 4.511589 5.060001 5.137582 6.050382 2.188708 16 H 5.073289 4.414402 6.090587 4.978236 3.418199 17 H 4.361137 2.855465 5.476856 2.944084 3.801966 18 C 2.874728 3.506844 3.334393 4.354809 1.489166 19 H 2.343078 3.400561 2.514184 4.263806 2.149579 20 H 3.917917 4.579045 4.186800 5.334375 2.125607 21 C 3.309739 2.866143 4.111244 3.388793 2.501672 22 H 3.007756 2.262760 3.806367 2.600939 3.217754 23 H 4.380111 3.840485 5.083010 4.132338 3.284161 11 12 13 14 15 11 C 0.000000 12 C 1.418463 0.000000 13 C 2.413531 1.408647 0.000000 14 H 2.180239 3.416030 3.795705 0.000000 15 H 1.102636 2.197358 3.417471 2.526100 0.000000 16 H 2.197308 1.102761 2.189152 4.337251 2.546694 17 H 3.419829 2.181958 1.105381 4.882097 4.337633 18 C 2.510228 2.901042 2.509797 2.211046 3.494963 19 H 3.411598 3.859614 3.294896 2.476783 4.327403 20 H 2.976079 3.443877 3.218380 2.632917 3.837654 21 C 2.914749 2.521472 1.491066 3.486121 4.016478 22 H 3.815690 3.399196 2.152294 4.072798 4.907362 23 H 3.555560 3.051730 2.130709 4.240902 4.612406 16 17 18 19 20 16 H 0.000000 17 H 2.525853 0.000000 18 C 4.000732 3.497330 0.000000 19 H 4.958602 4.173323 1.125827 0.000000 20 H 4.481259 4.165477 1.122542 1.812129 0.000000 21 C 3.505757 2.204005 1.501172 2.146210 2.147734 22 H 4.324995 2.512364 2.138782 2.215647 2.895180 23 H 3.906925 2.571025 2.150434 2.838402 2.240115 21 22 23 21 C 0.000000 22 H 1.125400 0.000000 23 H 1.122065 1.804243 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 8 0 -2.038467 0.055791 0.264605 2 6 0 -0.285503 -0.724402 -1.104240 3 1 0 0.115565 -1.407942 -1.854141 4 6 0 -0.247538 0.679132 -1.140350 5 1 0 0.151941 1.308016 -1.937085 6 6 0 -1.357115 1.158487 -0.284039 7 6 0 -1.444057 -1.104766 -0.262496 8 8 0 -1.749728 2.261851 0.058919 9 8 0 -1.910124 -2.171160 0.105752 10 6 0 1.438594 1.312325 0.061407 11 6 0 2.366743 0.544695 -0.665587 12 6 0 2.272530 -0.865931 -0.550290 13 6 0 1.239870 -1.379059 0.258784 14 1 0 1.340572 2.394526 -0.137815 15 1 0 3.001117 1.006315 -1.440366 16 1 0 2.843709 -1.526277 -1.223922 17 1 0 1.016172 -2.461511 0.247602 18 6 0 0.958117 0.843261 1.390593 19 1 0 -0.025061 1.334020 1.635553 20 1 0 1.700042 1.172012 2.166202 21 6 0 0.787993 -0.645798 1.475916 22 1 0 -0.298098 -0.864407 1.673760 23 1 0 1.362779 -1.034263 2.357815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245190 0.9070534 0.6910599 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 472.9955554474 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005253 0.001492 0.003826 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464773382653E-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 8 0.005202170 -0.000350651 -0.002596983 2 6 -0.003069896 0.004510771 -0.005322402 3 1 0.002059659 0.000042108 -0.002801533 4 6 -0.004674518 -0.004460000 -0.003001492 5 1 0.001056225 0.000411475 -0.002600596 6 6 0.001561141 -0.006905181 0.003367192 7 6 -0.001050075 0.008194554 0.004608598 8 8 0.003506892 -0.001925952 0.000108004 9 8 0.003886798 0.001360576 -0.001041938 10 6 -0.011082656 0.003486873 -0.008619409 11 6 0.011079556 0.018012472 0.007407756 12 6 0.012005657 -0.017961793 0.006767724 13 6 -0.012994343 -0.004285953 -0.007191337 14 1 -0.001138285 0.001556295 0.001040978 15 1 0.000554806 0.002238676 0.003743343 16 1 0.000745966 -0.002409865 0.003588171 17 1 -0.000137920 -0.001915828 -0.000436041 18 6 -0.000788126 -0.012451862 -0.002869954 19 1 -0.001985188 -0.003132871 0.002348217 20 1 -0.000986442 -0.002930441 0.000921231 21 6 -0.000515278 0.012469364 -0.001887684 22 1 -0.001721606 0.004072442 0.003610302 23 1 -0.001514539 0.002374788 0.000857851 ------------------------------------------------------------------- Cartesian Forces: Max 0.018012472 RMS 0.005713191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018943658 RMS 0.003116629 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 --- -0.07957 -0.00201 0.00523 0.00655 0.00963 Eigenvalues --- 0.01034 0.01350 0.01639 0.02026 0.02378 Eigenvalues --- 0.02636 0.02802 0.03023 0.03309 0.03450 Eigenvalues --- 0.03586 0.03701 0.03866 0.04926 0.05126 Eigenvalues --- 0.05569 0.06745 0.06892 0.07048 0.07282 Eigenvalues --- 0.07432 0.08466 0.08974 0.09455 0.09678 Eigenvalues --- 0.10764 0.11986 0.12540 0.14236 0.15515 Eigenvalues --- 0.15821 0.18196 0.18785 0.19354 0.20024 Eigenvalues --- 0.21879 0.23482 0.24526 0.27370 0.29610 Eigenvalues --- 0.29837 0.30120 0.32116 0.32537 0.34808 Eigenvalues --- 0.35825 0.35873 0.35885 0.36021 0.36139 Eigenvalues --- 0.36329 0.37070 0.37265 0.51779 0.56697 Eigenvalues --- 0.60626 1.00389 1.032301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.47822 0.46371 -0.18205 0.17708 0.17325 D8 D6 D14 D31 D80 1 -0.16041 0.15892 -0.15873 0.15743 -0.13808 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05014 -0.00384 -0.00126 -0.07957 2 R2 0.04716 -0.00602 0.00276 -0.00201 3 R3 -0.00202 -0.00111 -0.00006 0.00523 4 R4 0.01991 -0.09581 0.00010 0.00655 5 R5 0.00845 -0.01084 -0.00039 0.00963 6 R6 -0.32640 0.46371 0.00023 0.01034 7 R7 -0.00197 -0.00194 -0.00071 0.01350 8 R8 0.00933 -0.01330 0.00223 0.01639 9 R9 -0.35554 0.47822 -0.00055 0.02026 10 R10 -0.00323 -0.00687 -0.00026 0.02378 11 R11 0.00454 -0.00772 -0.00021 0.02636 12 R12 0.32872 -0.08249 0.00116 0.02802 13 R13 0.27791 -0.05650 0.00132 0.03023 14 R14 0.03700 -0.07850 -0.00179 0.03309 15 R15 -0.00497 -0.00159 0.00175 0.03450 16 R16 0.00854 -0.00257 -0.00004 0.03586 17 R17 -0.24167 0.17325 0.00165 0.03701 18 R18 -0.00625 0.01018 -0.00131 0.03866 19 R19 0.03699 -0.07676 0.00092 0.04926 20 R20 -0.00627 0.01002 -0.00015 0.05126 21 R21 -0.00510 -0.00400 -0.00078 0.05569 22 R22 0.01336 -0.00216 0.00115 0.06745 23 R23 -0.01226 0.01306 -0.00097 0.06892 24 R24 -0.00819 0.01264 -0.00016 0.07048 25 R25 -0.16056 0.09245 0.00137 0.07282 26 R26 -0.01535 0.01263 0.00020 0.07432 27 R27 -0.00809 0.01264 0.00203 0.08466 28 A1 0.04646 -0.01934 -0.00372 0.08974 29 A2 0.03044 0.05405 0.00062 0.09455 30 A3 -0.11021 0.00278 0.00029 0.09678 31 A4 -0.00102 -0.09410 -0.00398 0.10764 32 A5 0.02662 0.01090 0.00053 0.11986 33 A6 0.04352 0.00178 0.00712 0.12540 34 A7 0.06855 -0.05668 0.00035 0.14236 35 A8 0.02562 0.05229 0.00022 0.15515 36 A9 0.02070 0.01307 -0.00159 0.15821 37 A10 0.00846 0.00103 0.00520 0.18196 38 A11 -0.10055 0.00617 0.00635 0.18785 39 A12 0.02279 -0.10091 -0.00287 0.19354 40 A13 0.08079 -0.05199 0.00991 0.20024 41 A14 -0.04984 -0.00257 0.01202 0.21879 42 A15 0.05346 -0.01604 -0.00060 0.23482 43 A16 -0.00653 0.01713 0.00433 0.24526 44 A17 -0.05381 -0.00158 -0.00006 0.27370 45 A18 0.05939 -0.01602 -0.00103 0.29610 46 A19 -0.01040 0.01493 0.00567 0.29837 47 A20 -0.08777 0.05921 -0.00768 0.30120 48 A21 -0.05268 0.04548 -0.01098 0.32116 49 A22 0.02986 -0.06556 -0.00171 0.32537 50 A23 0.03187 -0.03576 0.01098 0.34808 51 A24 0.02010 -0.05368 0.00015 0.35825 52 A25 0.05096 0.02878 -0.00083 0.35873 53 A26 -0.11780 0.02371 -0.00002 0.35885 54 A27 0.03582 0.00687 0.00068 0.36021 55 A28 0.04656 0.02055 0.00973 0.36139 56 A29 -0.01721 -0.00564 -0.00176 0.36329 57 A30 -0.02672 -0.02463 -0.00018 0.37070 58 A31 0.04692 0.02170 -0.00999 0.37265 59 A32 -0.02634 -0.02518 -0.02441 0.51779 60 A33 -0.01790 -0.00645 -0.00024 0.56697 61 A34 0.01794 -0.06210 0.01094 0.60626 62 A35 0.05574 -0.03808 0.00221 1.00389 63 A36 0.00756 -0.05029 0.00364 1.03230 64 A37 0.05209 0.02884 0.000001000.00000 65 A38 -0.12400 0.02074 0.000001000.00000 66 A39 0.03959 0.00953 0.000001000.00000 67 A40 0.00230 0.00340 0.000001000.00000 68 A41 -0.00203 -0.01860 0.000001000.00000 69 A42 0.02817 0.02465 0.000001000.00000 70 A43 0.00034 0.00170 0.000001000.00000 71 A44 -0.02982 -0.02278 0.000001000.00000 72 A45 -0.00001 0.01083 0.000001000.00000 73 A46 -0.07391 0.05628 0.000001000.00000 74 A47 0.03621 0.01873 0.000001000.00000 75 A48 0.00530 0.00076 0.000001000.00000 76 A49 -0.00945 -0.01431 0.000001000.00000 77 A50 -0.04047 -0.01654 0.000001000.00000 78 A51 -0.00075 0.01194 0.000001000.00000 79 A52 0.00781 -0.00155 0.000001000.00000 80 A53 -0.08840 0.04308 0.000001000.00000 81 D1 -0.14840 0.00920 0.000001000.00000 82 D2 -0.08588 0.04008 0.000001000.00000 83 D3 0.14451 -0.00831 0.000001000.00000 84 D4 0.08403 -0.04064 0.000001000.00000 85 D5 -0.00593 -0.00382 0.000001000.00000 86 D6 -0.15765 0.15892 0.000001000.00000 87 D7 -0.05493 0.10635 0.000001000.00000 88 D8 0.14790 -0.16041 0.000001000.00000 89 D9 -0.00382 0.00233 0.000001000.00000 90 D10 0.09889 -0.05024 0.000001000.00000 91 D11 0.04393 -0.10204 0.000001000.00000 92 D12 -0.10779 0.06070 0.000001000.00000 93 D13 -0.00508 0.00812 0.000001000.00000 94 D14 0.01737 -0.15873 0.000001000.00000 95 D15 0.08925 -0.11657 0.000001000.00000 96 D16 -0.08544 0.00281 0.000001000.00000 97 D17 -0.01355 0.04497 0.000001000.00000 98 D18 -0.00688 -0.01368 0.000001000.00000 99 D19 0.06500 0.02848 0.000001000.00000 100 D20 0.11821 0.00914 0.000001000.00000 101 D21 0.05349 -0.00238 0.000001000.00000 102 D22 -0.00373 0.00985 0.000001000.00000 103 D23 0.07583 -0.01246 0.000001000.00000 104 D24 0.01111 -0.02398 0.000001000.00000 105 D25 -0.04611 -0.01175 0.000001000.00000 106 D26 0.01057 -0.00306 0.000001000.00000 107 D27 -0.05415 -0.01458 0.000001000.00000 108 D28 -0.11137 -0.00235 0.000001000.00000 109 D29 0.09431 -0.00684 0.000001000.00000 110 D30 0.01784 -0.04664 0.000001000.00000 111 D31 -0.00841 0.15743 0.000001000.00000 112 D32 -0.08488 0.11763 0.000001000.00000 113 D33 0.04725 0.00843 0.000001000.00000 114 D34 -0.02922 -0.03137 0.000001000.00000 115 D35 -0.05537 -0.00802 0.000001000.00000 116 D36 0.00657 0.00429 0.000001000.00000 117 D37 0.05547 -0.00859 0.000001000.00000 118 D38 -0.09243 -0.02744 0.000001000.00000 119 D39 -0.03049 -0.01513 0.000001000.00000 120 D40 0.01841 -0.02801 0.000001000.00000 121 D41 0.00222 -0.01432 0.000001000.00000 122 D42 0.06415 -0.00201 0.000001000.00000 123 D43 0.11306 -0.01489 0.000001000.00000 124 D44 -0.05422 -0.03740 0.000001000.00000 125 D45 0.02848 0.00408 0.000001000.00000 126 D46 0.01813 0.04802 0.000001000.00000 127 D47 -0.06208 0.00423 0.000001000.00000 128 D48 0.08887 0.02055 0.000001000.00000 129 D49 -0.02768 -0.06847 0.000001000.00000 130 D50 0.04341 -0.02898 0.000001000.00000 131 D51 0.05447 -0.08379 0.000001000.00000 132 D52 -0.02035 0.04705 0.000001000.00000 133 D53 -0.00929 -0.00776 0.000001000.00000 134 D54 0.06196 -0.12725 0.000001000.00000 135 D55 0.07302 -0.18205 0.000001000.00000 136 D56 -0.01307 0.02632 0.000001000.00000 137 D57 -0.01358 0.03301 0.000001000.00000 138 D58 -0.03034 0.01651 0.000001000.00000 139 D59 -0.03074 0.13095 0.000001000.00000 140 D60 -0.03126 0.13764 0.000001000.00000 141 D61 -0.04802 0.12114 0.000001000.00000 142 D62 0.04352 -0.04152 0.000001000.00000 143 D63 0.04301 -0.03483 0.000001000.00000 144 D64 0.02625 -0.05133 0.000001000.00000 145 D65 -0.00036 0.00458 0.000001000.00000 146 D66 0.01146 -0.04710 0.000001000.00000 147 D67 -0.01258 0.05691 0.000001000.00000 148 D68 -0.00075 0.00523 0.000001000.00000 149 D69 -0.06789 0.02891 0.000001000.00000 150 D70 0.01622 -0.04786 0.000001000.00000 151 D71 -0.06668 0.12294 0.000001000.00000 152 D72 -0.07863 0.08306 0.000001000.00000 153 D73 0.00548 0.00629 0.000001000.00000 154 D74 -0.07742 0.17708 0.000001000.00000 155 D75 0.06674 -0.02044 0.000001000.00000 156 D76 0.04344 -0.02826 0.000001000.00000 157 D77 0.05034 -0.03784 0.000001000.00000 158 D78 0.06255 -0.12067 0.000001000.00000 159 D79 0.03926 -0.12849 0.000001000.00000 160 D80 0.04616 -0.13808 0.000001000.00000 161 D81 -0.01177 0.04685 0.000001000.00000 162 D82 -0.03506 0.03904 0.000001000.00000 163 D83 -0.02816 0.02945 0.000001000.00000 164 D84 -0.09322 0.03029 0.000001000.00000 165 D85 -0.09421 0.01092 0.000001000.00000 166 D86 -0.10994 0.01251 0.000001000.00000 167 D87 -0.00689 0.00258 0.000001000.00000 168 D88 -0.00823 0.00119 0.000001000.00000 169 D89 0.00509 0.00571 0.000001000.00000 170 D90 -0.00664 0.00701 0.000001000.00000 171 D91 -0.00798 0.00562 0.000001000.00000 172 D92 0.00534 0.01014 0.000001000.00000 173 D93 -0.02288 0.00234 0.000001000.00000 174 D94 -0.02421 0.00095 0.000001000.00000 175 D95 -0.01089 0.00547 0.000001000.00000 176 D96 0.01364 0.00636 0.000001000.00000 177 D97 0.03511 0.01913 0.000001000.00000 178 D98 0.01766 0.02382 0.000001000.00000 RFO step: Lambda0=1.982824661D-05 Lambda=-7.31128490D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.02926220 RMS(Int)= 0.00124963 Iteration 2 RMS(Cart)= 0.00128623 RMS(Int)= 0.00043325 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00043324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 0.00629 0.00000 0.00544 0.00593 2.66581 R2 2.65777 0.00686 0.00000 0.00766 0.00775 2.66553 R3 2.06182 0.00127 0.00000 0.00239 0.00239 2.06421 R4 2.65414 0.00384 0.00000 0.01103 0.01082 2.66496 R5 2.80002 0.00595 0.00000 0.01276 0.01322 2.81324 R6 4.05881 0.00198 0.00000 0.03290 0.03309 4.09190 R7 2.06133 0.00130 0.00000 0.00277 0.00277 2.06410 R8 2.79923 0.00574 0.00000 0.01568 0.01601 2.81523 R9 4.09168 0.00094 0.00000 0.01511 0.01530 4.10698 R10 2.30607 0.00236 0.00000 0.00168 0.00169 2.30776 R11 2.30672 0.00171 0.00000 0.00096 0.00188 2.30860 R12 4.75112 0.00395 0.00000 0.18304 0.18333 4.93445 R13 4.91506 0.00353 0.00000 0.19073 0.18984 5.10490 R14 2.65857 -0.01349 0.00000 -0.02158 -0.02143 2.63714 R15 2.08766 -0.00185 0.00000 -0.00446 -0.00446 2.08320 R16 2.81412 -0.00295 0.00000 -0.00011 -0.00063 2.81349 R17 2.68051 -0.01894 0.00000 -0.05041 -0.04999 2.63051 R18 2.08368 -0.00402 0.00000 -0.00596 -0.00596 2.07772 R19 2.66196 -0.01416 0.00000 -0.02347 -0.02323 2.63872 R20 2.08392 -0.00404 0.00000 -0.00592 -0.00592 2.07799 R21 2.08887 -0.00189 0.00000 -0.00487 -0.00487 2.08399 R22 2.81771 -0.00330 0.00000 -0.00113 -0.00131 2.81640 R23 2.12751 0.00248 0.00000 0.00278 0.00286 2.13036 R24 2.12130 0.00220 0.00000 0.00337 0.00337 2.12466 R25 2.83680 0.01394 0.00000 0.04555 0.04495 2.88175 R26 2.12670 0.00245 0.00000 0.00391 0.00278 2.12947 R27 2.12040 0.00231 0.00000 0.00384 0.00384 2.12423 A1 1.87108 0.00376 0.00000 0.00860 0.00735 1.87842 A2 2.21235 -0.00247 0.00000 0.00107 0.00118 2.21354 A3 2.11420 0.00085 0.00000 0.00468 0.00454 2.11873 A4 1.55495 0.00227 0.00000 0.00940 0.00937 1.56432 A5 1.86740 0.00166 0.00000 0.00083 0.00063 1.86803 A6 1.87728 -0.00193 0.00000 -0.00739 -0.00766 1.86962 A7 1.68761 -0.00060 0.00000 -0.01881 -0.01825 1.66936 A8 2.22032 -0.00265 0.00000 -0.00158 -0.00147 2.21885 A9 1.86322 0.00181 0.00000 0.00088 0.00050 1.86371 A10 1.87445 -0.00104 0.00000 0.00186 0.00188 1.87633 A11 2.10597 0.00080 0.00000 -0.00202 -0.00177 2.10420 A12 1.52238 0.00182 0.00000 0.00936 0.00910 1.53148 A13 1.73943 -0.00097 0.00000 -0.00697 -0.00659 1.73284 A14 1.91178 -0.00350 0.00000 -0.00788 -0.00882 1.90295 A15 2.02979 0.00210 0.00000 -0.00060 -0.00073 2.02907 A16 2.34068 0.00140 0.00000 0.01090 0.01040 2.35109 A17 1.90873 -0.00362 0.00000 -0.00819 -0.00934 1.89939 A18 2.03360 0.00189 0.00000 -0.00018 0.00138 2.03498 A19 2.33809 0.00179 0.00000 0.01192 0.01037 2.34846 A20 1.18302 0.00093 0.00000 -0.03796 -0.03765 1.14538 A21 1.05447 0.00111 0.00000 -0.06524 -0.06433 0.99013 A22 1.63823 -0.00141 0.00000 -0.01086 -0.01075 1.62748 A23 1.68835 -0.00069 0.00000 -0.00361 -0.00365 1.68470 A24 1.72342 0.00307 0.00000 0.01803 0.01810 1.74152 A25 2.09422 0.00294 0.00000 0.01102 0.01117 2.10539 A26 2.09698 -0.00198 0.00000 -0.01412 -0.01422 2.08276 A27 2.02739 -0.00128 0.00000 0.00195 0.00187 2.02926 A28 2.04519 0.00508 0.00000 0.01597 0.01588 2.06107 A29 2.11091 -0.00175 0.00000 -0.00370 -0.00379 2.10712 A30 2.10792 -0.00313 0.00000 -0.00735 -0.00750 2.10042 A31 2.04613 0.00537 0.00000 0.01799 0.01803 2.06416 A32 2.10767 -0.00316 0.00000 -0.00867 -0.00875 2.09892 A33 2.10881 -0.00201 0.00000 -0.00592 -0.00605 2.10276 A34 1.61592 -0.00124 0.00000 -0.01766 -0.01746 1.59846 A35 1.71968 -0.00119 0.00000 -0.00810 -0.00830 1.71138 A36 1.72430 0.00309 0.00000 0.01271 0.01267 1.73697 A37 2.09354 0.00278 0.00000 0.01108 0.01104 2.10458 A38 2.10816 -0.00168 0.00000 -0.00695 -0.00720 2.10096 A39 2.01362 -0.00131 0.00000 0.00114 0.00137 2.01500 A40 1.91630 0.00081 0.00000 -0.00358 -0.00376 1.91253 A41 1.88727 -0.00020 0.00000 -0.01047 -0.01033 1.87694 A42 1.98203 -0.00344 0.00000 -0.00664 -0.00671 1.97532 A43 1.87464 -0.00075 0.00000 -0.00009 -0.00001 1.87463 A44 1.89764 0.00227 0.00000 0.01005 0.01006 1.90770 A45 1.90300 0.00140 0.00000 0.01103 0.01093 1.91393 A46 2.24398 -0.00023 0.00000 -0.01782 -0.01892 2.22507 A47 1.99003 -0.00365 0.00000 -0.00843 -0.00841 1.98162 A48 1.91819 0.00060 0.00000 -0.00029 0.00025 1.91844 A49 1.89238 -0.00007 0.00000 -0.00498 -0.00492 1.88746 A50 1.88814 0.00225 0.00000 0.00450 0.00352 1.89166 A51 1.90713 0.00163 0.00000 0.01574 0.01588 1.92302 A52 1.86392 -0.00059 0.00000 -0.00638 -0.00617 1.85775 A53 2.20154 0.00080 0.00000 -0.00892 -0.00844 2.19310 D1 -0.04883 0.00141 0.00000 -0.08040 -0.08056 -0.12939 D2 3.13258 0.00116 0.00000 -0.13233 -0.13220 3.00038 D3 0.06860 -0.00164 0.00000 0.08290 0.08323 0.15182 D4 3.14153 -0.00089 0.00000 0.12743 0.12736 -3.01429 D5 0.04469 -0.00009 0.00000 0.02756 0.02749 0.07218 D6 2.72937 0.00029 0.00000 0.02095 0.02090 2.75027 D7 -1.70130 -0.00047 0.00000 0.01424 0.01446 -1.68684 D8 -2.65309 -0.00063 0.00000 0.01097 0.01120 -2.64189 D9 0.03159 -0.00024 0.00000 0.00435 0.00460 0.03620 D10 1.88411 -0.00101 0.00000 -0.00236 -0.00183 1.88227 D11 1.83283 0.00013 0.00000 0.03452 0.03422 1.86705 D12 -1.76567 0.00052 0.00000 0.02790 0.02762 -1.73805 D13 0.08685 -0.00024 0.00000 0.02120 0.02118 0.10803 D14 -2.79124 0.00185 0.00000 -0.06839 -0.06823 -2.85947 D15 0.43574 0.00098 0.00000 -0.12283 -0.12284 0.31290 D16 -0.06323 0.00131 0.00000 -0.05396 -0.05397 -0.11721 D17 -3.11944 0.00044 0.00000 -0.10840 -0.10858 3.05516 D18 1.86888 -0.00059 0.00000 -0.06867 -0.06871 1.80017 D19 -1.18733 -0.00146 0.00000 -0.12311 -0.12332 -1.31065 D20 1.11985 0.00262 0.00000 -0.00235 -0.00223 1.11762 D21 -0.98861 0.00020 0.00000 -0.00896 -0.00905 -0.99766 D22 -3.03926 0.00109 0.00000 -0.01127 -0.01149 -3.05075 D23 -1.12320 0.00482 0.00000 -0.00548 -0.00536 -1.12856 D24 3.05152 0.00240 0.00000 -0.01209 -0.01218 3.03934 D25 1.00087 0.00330 0.00000 -0.01440 -0.01462 0.98625 D26 -3.04708 0.00373 0.00000 0.00257 0.00250 -3.04459 D27 1.12764 0.00131 0.00000 -0.00404 -0.00432 1.12332 D28 -0.92301 0.00221 0.00000 -0.00635 -0.00677 -0.92978 D29 0.00961 -0.00074 0.00000 0.04680 0.04644 0.05605 D30 3.10147 -0.00044 0.00000 0.11114 0.11108 -3.07063 D31 2.73044 -0.00150 0.00000 0.04078 0.04041 2.77085 D32 -0.46088 -0.00120 0.00000 0.10512 0.10505 -0.35583 D33 -1.93806 0.00023 0.00000 0.04724 0.04683 -1.89124 D34 1.15380 0.00052 0.00000 0.11157 0.11147 1.26526 D35 0.97499 -0.00469 0.00000 -0.03046 -0.03062 0.94437 D36 3.08382 -0.00205 0.00000 -0.02171 -0.02164 3.06218 D37 -1.14229 -0.00288 0.00000 -0.01667 -0.01665 -1.15894 D38 -1.26374 -0.00234 0.00000 -0.03250 -0.03274 -1.29648 D39 0.84509 0.00030 0.00000 -0.02376 -0.02377 0.82132 D40 2.90217 -0.00053 0.00000 -0.01872 -0.01877 2.88340 D41 2.91382 -0.00342 0.00000 -0.03172 -0.03216 2.88167 D42 -1.26053 -0.00078 0.00000 -0.02298 -0.02318 -1.28371 D43 0.79655 -0.00161 0.00000 -0.01794 -0.01819 0.77836 D44 1.52987 0.00130 0.00000 0.00494 0.00589 1.53576 D45 -1.55944 0.00111 0.00000 -0.06257 -0.06211 -1.62155 D46 -1.36611 -0.00143 0.00000 0.04060 0.04169 -1.32442 D47 1.68544 -0.00071 0.00000 0.09777 0.09916 1.78460 D48 0.80725 -0.00259 0.00000 -0.07922 -0.08019 0.72707 D49 -1.12935 0.00365 0.00000 0.00520 0.00730 -1.12205 D50 -1.19201 -0.00099 0.00000 -0.00847 -0.00852 -1.20052 D51 1.74203 -0.00027 0.00000 0.01703 0.01703 1.75906 D52 -2.93841 0.00015 0.00000 0.00037 0.00041 -2.93799 D53 -0.00437 0.00087 0.00000 0.02586 0.02596 0.02159 D54 0.59593 0.00136 0.00000 0.00328 0.00343 0.59935 D55 -2.75322 0.00208 0.00000 0.02878 0.02898 -2.72424 D56 -1.02429 0.00027 0.00000 -0.02658 -0.02645 -1.05074 D57 -3.06462 0.00083 0.00000 -0.01853 -0.01860 -3.08322 D58 1.10420 0.00141 0.00000 -0.02083 -0.02088 1.08331 D59 -2.76406 0.00055 0.00000 -0.02121 -0.02102 -2.78508 D60 1.47879 0.00111 0.00000 -0.01317 -0.01317 1.46562 D61 -0.63558 0.00169 0.00000 -0.01546 -0.01545 -0.65103 D62 0.75580 0.00078 0.00000 -0.02056 -0.02037 0.73543 D63 -1.28453 0.00135 0.00000 -0.01251 -0.01252 -1.29705 D64 2.88428 0.00193 0.00000 -0.01481 -0.01480 2.86948 D65 0.02355 0.00009 0.00000 0.00777 0.00797 0.03152 D66 2.95031 0.00089 0.00000 0.02463 0.02472 2.97503 D67 -2.91086 -0.00080 0.00000 -0.01813 -0.01793 -2.92879 D68 0.01590 0.00000 0.00000 -0.00127 -0.00118 0.01472 D69 1.19236 0.00120 0.00000 0.00276 0.00293 1.19529 D70 2.96185 -0.00047 0.00000 -0.01542 -0.01561 2.94624 D71 -0.58497 -0.00138 0.00000 -0.00008 -0.00009 -0.58506 D72 -1.73425 0.00055 0.00000 -0.01375 -0.01352 -1.74777 D73 0.03524 -0.00112 0.00000 -0.03194 -0.03206 0.00318 D74 2.77161 -0.00203 0.00000 -0.01660 -0.01654 2.75507 D75 -1.20821 -0.00120 0.00000 -0.01254 -0.01253 -1.22075 D76 0.91494 -0.00037 0.00000 -0.01281 -0.01365 0.90129 D77 2.94638 -0.00079 0.00000 -0.02345 -0.02367 2.92271 D78 0.50842 -0.00115 0.00000 -0.02730 -0.02718 0.48124 D79 2.63157 -0.00032 0.00000 -0.02757 -0.02830 2.60328 D80 -1.62017 -0.00074 0.00000 -0.03820 -0.03832 -1.65849 D81 -3.02086 -0.00111 0.00000 -0.01031 -0.01014 -3.03100 D82 -0.89771 -0.00028 0.00000 -0.01058 -0.01125 -0.90896 D83 1.13374 -0.00070 0.00000 -0.02121 -0.02128 1.11246 D84 0.43928 -0.00006 0.00000 0.06929 0.06880 0.50808 D85 2.48751 -0.00029 0.00000 0.05483 0.05451 2.54202 D86 -1.73877 0.00217 0.00000 0.07320 0.07295 -1.66581 D87 0.08551 -0.00036 0.00000 0.02940 0.02931 0.11483 D88 -2.05416 -0.00034 0.00000 0.03214 0.03207 -2.02209 D89 2.20595 -0.00174 0.00000 0.02882 0.02884 2.23480 D90 2.22433 0.00001 0.00000 0.02766 0.02724 2.25157 D91 0.08466 0.00003 0.00000 0.03040 0.03000 0.11465 D92 -1.93841 -0.00138 0.00000 0.02708 0.02677 -1.91165 D93 -2.02002 0.00116 0.00000 0.03928 0.03918 -1.98084 D94 2.12350 0.00118 0.00000 0.04201 0.04194 2.16543 D95 0.10043 -0.00023 0.00000 0.03869 0.03871 0.13913 D96 -0.13798 -0.00045 0.00000 0.00457 0.00467 -0.13330 D97 2.04493 -0.00309 0.00000 -0.00312 -0.00330 2.04163 D98 -2.18723 -0.00035 0.00000 0.01423 0.01383 -2.17340 Item Value Threshold Converged? Maximum Force 0.018944 0.000450 NO RMS Force 0.003117 0.000300 NO Maximum Displacement 0.164619 0.001800 NO RMS Displacement 0.029400 0.001200 NO Predicted change in Energy=-4.107324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.911716 0.153117 0.471697 2 6 0 0.221337 0.710615 -1.075230 3 1 0 -0.207799 1.317861 -1.875409 4 6 0 0.299805 -0.696756 -1.031446 5 1 0 0.002397 -1.398359 -1.813985 6 6 0 1.401022 -1.037030 -0.087566 7 6 0 1.305120 1.235169 -0.199731 8 8 0 1.933560 -2.075253 0.272795 9 8 0 1.732244 2.349559 0.061316 10 6 0 -1.391868 -1.409965 0.131695 11 6 0 -2.321673 -0.729564 -0.655692 12 6 0 -2.341835 0.660843 -0.592075 13 6 0 -1.406814 1.299057 0.225371 14 1 0 -1.205386 -2.485470 -0.022440 15 1 0 -2.897681 -1.258666 -1.428431 16 1 0 -2.945458 1.239518 -1.306186 17 1 0 -1.263764 2.391019 0.167673 18 6 0 -1.028615 -0.863107 1.467967 19 1 0 -0.037979 -1.290716 1.794599 20 1 0 -1.805117 -1.215433 2.200778 21 6 0 -0.953159 0.659777 1.492939 22 1 0 0.110270 0.959330 1.714802 23 1 0 -1.579878 1.065371 2.333358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358212 0.000000 3 H 3.370144 1.092333 0.000000 4 C 2.362197 1.410236 2.242457 0.000000 5 H 3.358112 2.245320 2.725033 1.092276 0.000000 6 C 1.410685 2.328390 3.366036 1.489756 2.251051 7 C 1.410535 1.488704 2.259127 2.331253 3.352368 8 O 2.237336 3.536939 4.551200 2.504088 2.922709 9 O 2.241647 2.502142 2.929005 3.539215 4.533874 10 C 3.670489 2.925056 3.587690 2.173321 2.393696 11 C 4.468972 2.952461 3.185611 2.648474 2.681461 12 C 4.413852 2.608787 2.575409 3.002397 3.350941 13 C 3.519445 2.165341 2.418939 2.911255 3.663455 14 H 4.113713 3.654978 4.346723 2.546212 2.418716 15 H 5.360403 3.705549 3.751499 3.270667 2.928928 16 H 5.285193 3.218955 2.797308 3.788980 3.988246 17 H 3.896704 2.563999 2.537895 3.662920 4.459766 18 C 3.266620 3.241424 4.075355 2.835390 3.481478 19 H 2.763337 3.508345 4.505826 2.907476 3.610415 20 H 4.321747 4.306786 5.058092 3.891914 4.406687 21 C 3.083366 2.824449 3.512036 3.127718 4.010580 22 H 2.332487 2.803296 3.622060 3.212541 4.245311 23 H 4.060692 3.871524 4.433968 4.237948 5.076811 6 7 8 9 10 6 C 0.000000 7 C 2.276986 0.000000 8 O 1.221214 3.402515 0.000000 9 O 3.406004 1.221657 4.434435 0.000000 10 C 2.826197 3.792139 3.394259 4.888665 0.000000 11 C 3.778328 4.149904 4.558506 5.140948 1.395515 12 C 4.140808 3.712690 5.149100 4.458341 2.390508 13 C 3.665948 2.745793 4.748296 3.314235 2.710682 14 H 2.982547 4.491907 3.179376 5.658108 1.102381 15 H 4.508425 5.039092 5.186702 6.055976 2.173559 16 H 5.055650 4.392229 6.106202 4.998314 3.391298 17 H 4.349454 2.840799 5.493771 2.998181 3.803312 18 C 2.890167 3.553913 3.416462 4.463433 1.488834 19 H 2.382777 3.487314 2.611198 4.403358 2.147670 20 H 3.943054 4.630493 4.293497 5.458882 2.118896 21 C 3.304439 2.880283 4.159602 3.480847 2.515806 22 H 2.983291 2.273585 3.822625 2.701398 3.221211 23 H 4.377983 3.842992 5.143315 4.216807 3.318125 11 12 13 14 15 11 C 0.000000 12 C 1.392008 0.000000 13 C 2.393438 1.396352 0.000000 14 H 2.174927 3.393418 3.797977 0.000000 15 H 1.099481 2.166327 3.391120 2.519072 0.000000 16 H 2.165533 1.099627 2.171782 4.307132 2.501629 17 H 3.396342 2.175537 1.102802 4.880542 4.305512 18 C 2.489932 2.879365 2.522307 2.210117 3.469726 19 H 3.396186 3.848708 3.323118 2.468179 4.308927 20 H 2.943182 3.407126 3.222350 2.629709 3.790346 21 C 2.901675 2.505136 1.490373 3.500367 3.999499 22 H 3.792881 3.379881 2.152989 4.076224 4.883358 23 H 3.564614 3.049980 2.127950 4.277674 4.613980 16 17 18 19 20 16 H 0.000000 17 H 2.515215 0.000000 18 C 3.973820 3.512178 0.000000 19 H 4.946755 4.207685 1.127341 0.000000 20 H 4.430119 4.175293 1.124323 1.814780 0.000000 21 C 3.484316 2.202273 1.524957 2.175540 2.177908 22 H 4.306082 2.516210 2.163160 2.256335 2.938447 23 H 3.891197 2.558801 2.184450 2.866855 2.295730 21 22 23 21 C 0.000000 22 H 1.126869 0.000000 23 H 1.124095 1.802902 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 8 0 -1.973301 0.072491 0.351365 2 6 0 -0.304466 -0.733049 -1.107149 3 1 0 0.085556 -1.425347 -1.856680 4 6 0 -0.250811 0.675562 -1.148405 5 1 0 0.131223 1.297299 -1.961153 6 6 0 -1.338538 1.173654 -0.260640 7 6 0 -1.454751 -1.100235 -0.236368 8 8 0 -1.779645 2.276897 0.021573 9 8 0 -1.991640 -2.152131 0.076222 10 6 0 1.470632 1.298790 0.022723 11 6 0 2.351697 0.488159 -0.694258 12 6 0 2.238896 -0.891608 -0.548636 13 6 0 1.227401 -1.389098 0.275488 14 1 0 1.390475 2.375478 -0.199902 15 1 0 2.994465 0.913236 -1.478489 16 1 0 2.803087 -1.566414 -1.208563 17 1 0 0.983415 -2.464570 0.277512 18 6 0 1.023651 0.870873 1.376874 19 1 0 0.069853 1.407686 1.647053 20 1 0 1.811137 1.193929 2.111451 21 6 0 0.804163 -0.634054 1.488743 22 1 0 -0.288070 -0.819569 1.694764 23 1 0 1.368309 -1.043743 2.370493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191594 0.9005621 0.6881677 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 472.3451241090 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.005179 -0.005354 0.006265 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480534719613E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 8 0.005868852 -0.000099474 -0.005113307 2 6 0.002866140 -0.002172758 -0.000653203 3 1 0.002498405 -0.000785386 -0.001253580 4 6 0.000694492 0.002184082 0.001017235 5 1 0.000801711 0.001242853 -0.001001647 6 6 0.000193336 -0.001270766 -0.001198597 7 6 -0.002250137 0.002782067 0.000925638 8 8 -0.001101954 0.001633736 0.000539246 9 8 -0.000002011 -0.003152766 -0.000347788 10 6 -0.003429412 -0.000068295 -0.000928030 11 6 0.001896708 -0.007297322 0.000675406 12 6 0.002242061 0.007414285 0.001369067 13 6 -0.004643105 -0.000708077 0.001092935 14 1 -0.000910850 0.000102610 0.000703908 15 1 -0.000587979 -0.000297714 0.000404976 16 1 -0.000766966 0.000367969 0.000512549 17 1 -0.000235127 -0.000178284 -0.000469706 18 6 0.001984818 0.001749830 -0.000928061 19 1 -0.002759228 0.000005312 0.001668365 20 1 0.000375782 -0.000050472 0.000522300 21 6 0.001101476 -0.002365718 -0.000565970 22 1 -0.002957600 0.002006241 0.003353324 23 1 -0.000879412 -0.001041956 -0.000325060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007414285 RMS 0.002196599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005164937 RMS 0.000957646 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07994 0.00271 0.00519 0.00662 0.00995 Eigenvalues --- 0.01016 0.01336 0.01693 0.02001 0.02361 Eigenvalues --- 0.02618 0.02765 0.03034 0.03306 0.03446 Eigenvalues --- 0.03624 0.03719 0.03905 0.04911 0.05143 Eigenvalues --- 0.05567 0.06677 0.06927 0.07071 0.07268 Eigenvalues --- 0.07477 0.08423 0.09041 0.09439 0.09619 Eigenvalues --- 0.10659 0.11904 0.12524 0.14289 0.15608 Eigenvalues --- 0.15900 0.17975 0.18675 0.19114 0.20187 Eigenvalues --- 0.22112 0.23465 0.24693 0.27549 0.29597 Eigenvalues --- 0.29932 0.30541 0.32139 0.32657 0.34959 Eigenvalues --- 0.35825 0.35873 0.35885 0.36021 0.36249 Eigenvalues --- 0.36328 0.37070 0.37423 0.52262 0.56714 Eigenvalues --- 0.60770 1.00164 1.037161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.47712 0.46571 -0.17806 0.17541 0.17214 D14 D31 D6 D8 D80 1 -0.16836 0.16322 0.16034 -0.15723 -0.14110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04965 -0.00381 0.00274 -0.07994 2 R2 0.04582 -0.00567 -0.00171 0.00271 3 R3 -0.00251 -0.00113 0.00021 0.00519 4 R4 0.02022 -0.09530 -0.00007 0.00662 5 R5 0.00624 -0.01057 0.00072 0.00995 6 R6 -0.33913 0.46571 0.00013 0.01016 7 R7 -0.00250 -0.00186 -0.00111 0.01336 8 R8 0.00719 -0.01227 0.00233 0.01693 9 R9 -0.36360 0.47712 -0.00100 0.02001 10 R10 -0.00427 -0.00661 -0.00051 0.02361 11 R11 0.00400 -0.00767 -0.00015 0.02618 12 R12 0.30845 -0.05953 0.00148 0.02765 13 R13 0.25707 -0.02968 0.00174 0.03034 14 R14 0.04213 -0.07898 0.00261 0.03306 15 R15 -0.00496 -0.00186 0.00081 0.03446 16 R16 0.01089 -0.00267 0.00060 0.03624 17 R17 -0.23295 0.17214 0.00106 0.03719 18 R18 -0.00620 0.01007 0.00004 0.03905 19 R19 0.04148 -0.07710 0.00130 0.04911 20 R20 -0.00623 0.00994 -0.00068 0.05143 21 R21 -0.00506 -0.00427 -0.00053 0.05567 22 R22 0.01540 -0.00241 0.00021 0.06677 23 R23 -0.01322 0.01276 -0.00092 0.06927 24 R24 -0.00943 0.01263 -0.00008 0.07071 25 R25 -0.16237 0.09260 -0.00096 0.07268 26 R26 -0.01557 0.01267 0.00023 0.07477 27 R27 -0.00937 0.01261 0.00152 0.08423 28 A1 0.04038 -0.01929 0.00332 0.09041 29 A2 0.02870 0.05356 -0.00017 0.09439 30 A3 -0.10848 0.00151 0.00271 0.09619 31 A4 0.00095 -0.09277 -0.00309 0.10659 32 A5 0.02586 0.01034 0.00063 0.11904 33 A6 0.04452 0.00116 0.00347 0.12524 34 A7 0.07219 -0.05781 0.00038 0.14289 35 A8 0.02378 0.05256 0.00005 0.15608 36 A9 0.01754 0.01333 -0.00044 0.15900 37 A10 0.00761 0.00147 0.00080 0.17975 38 A11 -0.09855 0.00579 0.00127 0.18675 39 A12 0.02546 -0.09978 -0.00045 0.19114 40 A13 0.08418 -0.05215 0.00083 0.20187 41 A14 -0.05018 -0.00338 0.00011 0.22112 42 A15 0.05650 -0.01522 -0.00082 0.23465 43 A16 -0.00540 0.01895 -0.00083 0.24693 44 A17 -0.05519 -0.00188 -0.00013 0.27549 45 A18 0.06186 -0.01590 -0.00040 0.29597 46 A19 -0.00844 0.01697 0.00115 0.29932 47 A20 -0.08131 0.05250 0.00711 0.30541 48 A21 -0.04272 0.03522 -0.00101 0.32139 49 A22 0.03267 -0.06615 -0.00026 0.32657 50 A23 0.03445 -0.03587 -0.00085 0.34959 51 A24 0.02074 -0.05272 -0.00017 0.35825 52 A25 0.04843 0.02953 -0.00042 0.35873 53 A26 -0.11558 0.02236 -0.00024 0.35885 54 A27 0.03364 0.00793 -0.00014 0.36021 55 A28 0.04390 0.02140 -0.00051 0.36249 56 A29 -0.01679 -0.00510 -0.00136 0.36328 57 A30 -0.02501 -0.02420 -0.00005 0.37070 58 A31 0.04327 0.02323 0.00144 0.37423 59 A32 -0.02413 -0.02524 0.00016 0.52262 60 A33 -0.01666 -0.00660 -0.00009 0.56714 61 A34 0.02140 -0.06302 -0.00155 0.60770 62 A35 0.05732 -0.03793 -0.00283 1.00164 63 A36 0.00963 -0.05067 -0.00307 1.03716 64 A37 0.05090 0.02811 0.000001000.00000 65 A38 -0.12241 0.01942 0.000001000.00000 66 A39 0.03779 0.00981 0.000001000.00000 67 A40 0.00357 0.00276 0.000001000.00000 68 A41 -0.00017 -0.01972 0.000001000.00000 69 A42 0.02636 0.02532 0.000001000.00000 70 A43 -0.00068 0.00257 0.000001000.00000 71 A44 -0.02924 -0.02329 0.000001000.00000 72 A45 -0.00049 0.01164 0.000001000.00000 73 A46 -0.07020 0.05498 0.000001000.00000 74 A47 0.03664 0.01774 0.000001000.00000 75 A48 0.00596 0.00131 0.000001000.00000 76 A49 -0.01038 -0.01429 0.000001000.00000 77 A50 -0.04072 -0.01717 0.000001000.00000 78 A51 -0.00214 0.01360 0.000001000.00000 79 A52 0.00947 -0.00217 0.000001000.00000 80 A53 -0.08948 0.04265 0.000001000.00000 81 D1 -0.13617 -0.00269 0.000001000.00000 82 D2 -0.07154 0.02265 0.000001000.00000 83 D3 0.13088 0.00401 0.000001000.00000 84 D4 0.07000 -0.02328 0.000001000.00000 85 D5 -0.00864 0.00005 0.000001000.00000 86 D6 -0.16493 0.16034 0.000001000.00000 87 D7 -0.06008 0.10786 0.000001000.00000 88 D8 0.15071 -0.15723 0.000001000.00000 89 D9 -0.00559 0.00306 0.000001000.00000 90 D10 0.09926 -0.04942 0.000001000.00000 91 D11 0.04392 -0.09729 0.000001000.00000 92 D12 -0.11238 0.06300 0.000001000.00000 93 D13 -0.00753 0.01052 0.000001000.00000 94 D14 0.03652 -0.16836 0.000001000.00000 95 D15 0.11172 -0.13334 0.000001000.00000 96 D16 -0.07406 -0.00615 0.000001000.00000 97 D17 0.00114 0.02887 0.000001000.00000 98 D18 0.00515 -0.02357 0.000001000.00000 99 D19 0.08035 0.01144 0.000001000.00000 100 D20 0.11741 0.00773 0.000001000.00000 101 D21 0.05498 -0.00489 0.000001000.00000 102 D22 -0.00195 0.00741 0.000001000.00000 103 D23 0.07562 -0.01390 0.000001000.00000 104 D24 0.01319 -0.02651 0.000001000.00000 105 D25 -0.04373 -0.01422 0.000001000.00000 106 D26 0.01218 -0.00422 0.000001000.00000 107 D27 -0.05025 -0.01684 0.000001000.00000 108 D28 -0.10718 -0.00454 0.000001000.00000 109 D29 0.08620 0.00085 0.000001000.00000 110 D30 0.00414 -0.03074 0.000001000.00000 111 D31 -0.02136 0.16322 0.000001000.00000 112 D32 -0.10341 0.13163 0.000001000.00000 113 D33 0.04003 0.01560 0.000001000.00000 114 D34 -0.04203 -0.01599 0.000001000.00000 115 D35 -0.04941 -0.01236 0.000001000.00000 116 D36 0.00997 0.00160 0.000001000.00000 117 D37 0.05836 -0.01109 0.000001000.00000 118 D38 -0.08577 -0.03171 0.000001000.00000 119 D39 -0.02639 -0.01775 0.000001000.00000 120 D40 0.02200 -0.03043 0.000001000.00000 121 D41 0.00567 -0.01829 0.000001000.00000 122 D42 0.06505 -0.00434 0.000001000.00000 123 D43 0.11344 -0.01702 0.000001000.00000 124 D44 -0.04885 -0.04092 0.000001000.00000 125 D45 0.03694 -0.00752 0.000001000.00000 126 D46 0.00380 0.05609 0.000001000.00000 127 D47 -0.07742 0.01926 0.000001000.00000 128 D48 0.09848 0.00701 0.000001000.00000 129 D49 -0.02486 -0.06791 0.000001000.00000 130 D50 0.04545 -0.03063 0.000001000.00000 131 D51 0.05600 -0.08195 0.000001000.00000 132 D52 -0.02249 0.04715 0.000001000.00000 133 D53 -0.01194 -0.00417 0.000001000.00000 134 D54 0.06696 -0.12674 0.000001000.00000 135 D55 0.07751 -0.17806 0.000001000.00000 136 D56 -0.01237 0.02452 0.000001000.00000 137 D57 -0.01336 0.03094 0.000001000.00000 138 D58 -0.02923 0.01402 0.000001000.00000 139 D59 -0.03233 0.12798 0.000001000.00000 140 D60 -0.03332 0.13440 0.000001000.00000 141 D61 -0.04919 0.11748 0.000001000.00000 142 D62 0.04811 -0.04314 0.000001000.00000 143 D63 0.04711 -0.03672 0.000001000.00000 144 D64 0.03125 -0.05364 0.000001000.00000 145 D65 -0.00170 0.00556 0.000001000.00000 146 D66 0.01052 -0.04365 0.000001000.00000 147 D67 -0.01307 0.05463 0.000001000.00000 148 D68 -0.00085 0.00542 0.000001000.00000 149 D69 -0.06755 0.02950 0.000001000.00000 150 D70 0.01936 -0.04922 0.000001000.00000 151 D71 -0.07303 0.12390 0.000001000.00000 152 D72 -0.07894 0.08100 0.000001000.00000 153 D73 0.00797 0.00229 0.000001000.00000 154 D74 -0.08442 0.17541 0.000001000.00000 155 D75 0.06898 -0.02128 0.000001000.00000 156 D76 0.04613 -0.03022 0.000001000.00000 157 D77 0.05481 -0.04013 0.000001000.00000 158 D78 0.07006 -0.12225 0.000001000.00000 159 D79 0.04721 -0.13119 0.000001000.00000 160 D80 0.05589 -0.14110 0.000001000.00000 161 D81 -0.01265 0.04619 0.000001000.00000 162 D82 -0.03551 0.03725 0.000001000.00000 163 D83 -0.02682 0.02735 0.000001000.00000 164 D84 -0.10216 0.03976 0.000001000.00000 165 D85 -0.10085 0.01927 0.000001000.00000 166 D86 -0.11796 0.02181 0.000001000.00000 167 D87 -0.01012 0.00655 0.000001000.00000 168 D88 -0.01271 0.00547 0.000001000.00000 169 D89 0.00041 0.01043 0.000001000.00000 170 D90 -0.00876 0.01050 0.000001000.00000 171 D91 -0.01134 0.00942 0.000001000.00000 172 D92 0.00178 0.01437 0.000001000.00000 173 D93 -0.02698 0.00675 0.000001000.00000 174 D94 -0.02956 0.00567 0.000001000.00000 175 D95 -0.01645 0.01062 0.000001000.00000 176 D96 0.00904 0.00855 0.000001000.00000 177 D97 0.03141 0.02005 0.000001000.00000 178 D98 0.01297 0.02597 0.000001000.00000 RFO step: Lambda0=9.381116888D-05 Lambda=-2.19037910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02206965 RMS(Int)= 0.00081911 Iteration 2 RMS(Cart)= 0.00089014 RMS(Int)= 0.00036723 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00036723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66581 -0.00027 0.00000 0.00216 0.00265 2.66846 R2 2.66553 -0.00027 0.00000 0.00120 0.00148 2.66701 R3 2.06421 -0.00050 0.00000 -0.00017 -0.00017 2.06404 R4 2.66496 -0.00150 0.00000 0.00182 0.00152 2.66648 R5 2.81324 -0.00090 0.00000 0.00070 0.00086 2.81411 R6 4.09190 0.00457 0.00000 0.00542 0.00522 4.09712 R7 2.06410 -0.00030 0.00000 -0.00027 -0.00027 2.06384 R8 2.81523 -0.00094 0.00000 -0.00052 -0.00048 2.81475 R9 4.10698 0.00342 0.00000 0.01450 0.01454 4.12152 R10 2.30776 -0.00210 0.00000 -0.00053 -0.00029 2.30747 R11 2.30860 -0.00302 0.00000 -0.00160 -0.00105 2.30755 R12 4.93445 0.00199 0.00000 -0.09141 -0.09145 4.84299 R13 5.10490 0.00206 0.00000 -0.07979 -0.07998 5.02492 R14 2.63714 -0.00279 0.00000 -0.00728 -0.00710 2.63004 R15 2.08320 -0.00035 0.00000 0.00012 0.00012 2.08332 R16 2.81349 0.00082 0.00000 -0.00042 -0.00051 2.81298 R17 2.63051 0.00516 0.00000 -0.00104 -0.00071 2.62980 R18 2.07772 0.00017 0.00000 -0.00059 -0.00059 2.07713 R19 2.63872 -0.00316 0.00000 -0.00781 -0.00769 2.63103 R20 2.07799 0.00028 0.00000 -0.00052 -0.00052 2.07747 R21 2.08399 -0.00018 0.00000 0.00062 0.00062 2.08461 R22 2.81640 0.00022 0.00000 -0.00078 -0.00105 2.81535 R23 2.13036 -0.00082 0.00000 -0.00137 -0.00141 2.12895 R24 2.12466 0.00010 0.00000 0.00145 0.00145 2.12612 R25 2.88175 -0.00123 0.00000 -0.00249 -0.00301 2.87874 R26 2.12947 -0.00031 0.00000 0.00006 -0.00033 2.12914 R27 2.12423 -0.00013 0.00000 0.00114 0.00114 2.12537 A1 1.87842 -0.00051 0.00000 0.00663 0.00473 1.88315 A2 2.21354 -0.00012 0.00000 -0.00420 -0.00404 2.20949 A3 2.11873 -0.00034 0.00000 -0.00285 -0.00266 2.11608 A4 1.56432 0.00064 0.00000 -0.00181 -0.00187 1.56245 A5 1.86803 0.00033 0.00000 0.00230 0.00187 1.86990 A6 1.86962 -0.00059 0.00000 -0.00155 -0.00155 1.86806 A7 1.66936 0.00015 0.00000 0.01569 0.01581 1.68517 A8 2.21885 -0.00019 0.00000 -0.00447 -0.00432 2.21453 A9 1.86371 -0.00003 0.00000 0.00208 0.00169 1.86541 A10 1.87633 0.00045 0.00000 -0.00026 -0.00030 1.87603 A11 2.10420 -0.00006 0.00000 0.00276 0.00296 2.10717 A12 1.53148 0.00007 0.00000 -0.00616 -0.00620 1.52528 A13 1.73284 0.00007 0.00000 0.00698 0.00714 1.73997 A14 1.90295 0.00037 0.00000 0.00176 0.00064 1.90359 A15 2.02907 -0.00071 0.00000 -0.00365 -0.00251 2.02656 A16 2.35109 0.00034 0.00000 0.00224 0.00185 2.35294 A17 1.89939 0.00018 0.00000 0.00299 0.00163 1.90102 A18 2.03498 -0.00084 0.00000 -0.00532 -0.00364 2.03134 A19 2.34846 0.00068 0.00000 0.00226 0.00194 2.35039 A20 1.14538 0.00112 0.00000 0.03724 0.03728 1.18266 A21 0.99013 0.00115 0.00000 0.05217 0.05240 1.04254 A22 1.62748 0.00037 0.00000 -0.00116 -0.00106 1.62642 A23 1.68470 0.00037 0.00000 0.00340 0.00334 1.68804 A24 1.74152 -0.00023 0.00000 -0.01030 -0.01036 1.73116 A25 2.10539 -0.00035 0.00000 -0.00123 -0.00112 2.10427 A26 2.08276 0.00010 0.00000 0.00627 0.00610 2.08886 A27 2.02926 0.00004 0.00000 -0.00198 -0.00194 2.02732 A28 2.06107 -0.00051 0.00000 0.00125 0.00115 2.06222 A29 2.10712 0.00015 0.00000 -0.00011 -0.00006 2.10706 A30 2.10042 0.00041 0.00000 -0.00173 -0.00170 2.09872 A31 2.06416 -0.00039 0.00000 0.00033 0.00017 2.06433 A32 2.09892 0.00039 0.00000 -0.00060 -0.00054 2.09838 A33 2.10276 0.00008 0.00000 0.00112 0.00119 2.10395 A34 1.59846 0.00053 0.00000 0.00491 0.00509 1.60355 A35 1.71138 -0.00002 0.00000 -0.00268 -0.00282 1.70857 A36 1.73697 -0.00011 0.00000 -0.00304 -0.00314 1.73383 A37 2.10458 -0.00052 0.00000 -0.00200 -0.00186 2.10272 A38 2.10096 0.00016 0.00000 0.00207 0.00190 2.10285 A39 2.01500 0.00020 0.00000 0.00015 0.00020 2.01520 A40 1.91253 0.00034 0.00000 -0.00106 -0.00059 1.91194 A41 1.87694 -0.00014 0.00000 0.00008 0.00002 1.87696 A42 1.97532 0.00010 0.00000 0.00106 0.00090 1.97622 A43 1.87463 -0.00022 0.00000 -0.00747 -0.00727 1.86736 A44 1.90770 0.00001 0.00000 0.01533 0.01459 1.92229 A45 1.91393 -0.00011 0.00000 -0.00880 -0.00855 1.90539 A46 2.22507 -0.00077 0.00000 0.01088 0.01086 2.23593 A47 1.98162 0.00034 0.00000 -0.00024 -0.00004 1.98159 A48 1.91844 0.00016 0.00000 -0.00099 -0.00071 1.91772 A49 1.88746 -0.00033 0.00000 -0.00382 -0.00409 1.88337 A50 1.89166 -0.00023 0.00000 0.01798 0.01697 1.90863 A51 1.92302 -0.00014 0.00000 -0.01125 -0.01105 1.91196 A52 1.85775 0.00021 0.00000 -0.00198 -0.00148 1.85627 A53 2.19310 -0.00018 0.00000 0.00889 0.00868 2.20179 D1 -0.12939 0.00185 0.00000 0.09130 0.09137 -0.03802 D2 3.00038 0.00164 0.00000 0.11594 0.11597 3.11636 D3 0.15182 -0.00216 0.00000 -0.09626 -0.09636 0.05547 D4 -3.01429 -0.00138 0.00000 -0.09850 -0.09865 -3.11294 D5 0.07218 -0.00020 0.00000 -0.02205 -0.02203 0.05015 D6 2.75027 -0.00083 0.00000 -0.02010 -0.02013 2.73013 D7 -1.68684 -0.00058 0.00000 -0.01150 -0.01153 -1.69837 D8 -2.64189 0.00018 0.00000 -0.01009 -0.01007 -2.65196 D9 0.03620 -0.00045 0.00000 -0.00814 -0.00817 0.02803 D10 1.88227 -0.00020 0.00000 0.00046 0.00043 1.88271 D11 1.86705 0.00011 0.00000 -0.02781 -0.02778 1.83927 D12 -1.73805 -0.00052 0.00000 -0.02587 -0.02588 -1.76393 D13 0.10803 -0.00027 0.00000 -0.01727 -0.01728 0.09075 D14 -2.85947 0.00188 0.00000 0.07641 0.07644 -2.78303 D15 0.31290 0.00094 0.00000 0.07938 0.07944 0.39234 D16 -0.11721 0.00157 0.00000 0.06474 0.06475 -0.05246 D17 3.05516 0.00063 0.00000 0.06771 0.06775 3.12291 D18 1.80017 0.00107 0.00000 0.06925 0.06929 1.86946 D19 -1.31065 0.00013 0.00000 0.07222 0.07230 -1.23836 D20 1.11762 -0.00021 0.00000 0.00932 0.00944 1.12706 D21 -0.99766 0.00023 0.00000 0.01077 0.01074 -0.98692 D22 -3.05075 0.00006 0.00000 0.01207 0.01203 -3.03872 D23 -1.12856 -0.00019 0.00000 0.01490 0.01486 -1.11370 D24 3.03934 0.00025 0.00000 0.01635 0.01616 3.05550 D25 0.98625 0.00008 0.00000 0.01765 0.01746 1.00370 D26 -3.04459 -0.00047 0.00000 0.00708 0.00743 -3.03715 D27 1.12332 -0.00003 0.00000 0.00854 0.00873 1.13205 D28 -0.92978 -0.00020 0.00000 0.00984 0.01003 -0.91975 D29 0.05605 -0.00081 0.00000 -0.05098 -0.05093 0.00512 D30 -3.07063 -0.00054 0.00000 -0.08203 -0.08203 3.13052 D31 2.77085 -0.00143 0.00000 -0.05149 -0.05148 2.71937 D32 -0.35583 -0.00116 0.00000 -0.08253 -0.08257 -0.43841 D33 -1.89124 -0.00132 0.00000 -0.05402 -0.05391 -1.94515 D34 1.26526 -0.00104 0.00000 -0.08507 -0.08501 1.18026 D35 0.94437 0.00042 0.00000 0.01293 0.01301 0.95738 D36 3.06218 0.00017 0.00000 0.01195 0.01214 3.07432 D37 -1.15894 0.00026 0.00000 0.00848 0.00868 -1.15026 D38 -1.29648 0.00051 0.00000 0.02004 0.01995 -1.27653 D39 0.82132 0.00026 0.00000 0.01906 0.01908 0.84041 D40 2.88340 0.00035 0.00000 0.01559 0.01562 2.89902 D41 2.88167 0.00055 0.00000 0.01792 0.01764 2.89930 D42 -1.28371 0.00030 0.00000 0.01694 0.01677 -1.26694 D43 0.77836 0.00039 0.00000 0.01346 0.01331 0.79167 D44 1.53576 0.00088 0.00000 0.02750 0.02766 1.56342 D45 -1.62155 0.00060 0.00000 0.06026 0.06041 -1.56114 D46 -1.32442 -0.00140 0.00000 -0.06989 -0.06958 -1.39400 D47 1.78460 -0.00039 0.00000 -0.07291 -0.07267 1.71193 D48 0.72707 -0.00009 0.00000 0.02011 0.01906 0.74613 D49 -1.12205 0.00119 0.00000 0.04084 0.04255 -1.07951 D50 -1.20052 0.00018 0.00000 0.00403 0.00418 -1.19635 D51 1.75906 0.00049 0.00000 0.00020 0.00025 1.75932 D52 -2.93799 -0.00042 0.00000 0.00095 0.00109 -2.93691 D53 0.02159 -0.00011 0.00000 -0.00288 -0.00284 0.01876 D54 0.59935 0.00016 0.00000 -0.00745 -0.00737 0.59198 D55 -2.72424 0.00047 0.00000 -0.01128 -0.01130 -2.73554 D56 -1.05074 -0.00008 0.00000 0.00045 0.00097 -1.04977 D57 -3.08322 0.00007 0.00000 0.00982 0.00988 -3.07334 D58 1.08331 0.00024 0.00000 0.02016 0.02003 1.10334 D59 -2.78508 -0.00042 0.00000 0.00629 0.00684 -2.77824 D60 1.46562 -0.00026 0.00000 0.01567 0.01576 1.48137 D61 -0.65103 -0.00009 0.00000 0.02601 0.02590 -0.62513 D62 0.73543 0.00023 0.00000 -0.00180 -0.00134 0.73409 D63 -1.29705 0.00039 0.00000 0.00757 0.00758 -1.28948 D64 2.86948 0.00056 0.00000 0.01791 0.01772 2.88720 D65 0.03152 -0.00018 0.00000 -0.00846 -0.00846 0.02306 D66 2.97503 0.00030 0.00000 -0.00355 -0.00364 2.97140 D67 -2.92879 -0.00046 0.00000 -0.00482 -0.00473 -2.93353 D68 0.01472 0.00002 0.00000 0.00009 0.00009 0.01481 D69 1.19529 0.00008 0.00000 0.00609 0.00597 1.20127 D70 2.94624 0.00030 0.00000 0.00565 0.00551 2.95175 D71 -0.58506 -0.00014 0.00000 0.00635 0.00626 -0.57879 D72 -1.74777 -0.00044 0.00000 0.00136 0.00134 -1.74643 D73 0.00318 -0.00022 0.00000 0.00093 0.00087 0.00405 D74 2.75507 -0.00066 0.00000 0.00163 0.00163 2.75670 D75 -1.22075 0.00000 0.00000 0.00774 0.00782 -1.21293 D76 0.90129 0.00005 0.00000 0.03009 0.02928 0.93057 D77 2.92271 0.00020 0.00000 0.02506 0.02486 2.94757 D78 0.48124 0.00060 0.00000 0.01221 0.01239 0.49363 D79 2.60328 0.00065 0.00000 0.03456 0.03385 2.63713 D80 -1.65849 0.00080 0.00000 0.02953 0.02943 -1.62905 D81 -3.03100 0.00003 0.00000 0.01238 0.01265 -3.01835 D82 -0.90896 0.00007 0.00000 0.03473 0.03411 -0.87485 D83 1.11246 0.00023 0.00000 0.02970 0.02969 1.14215 D84 0.50808 0.00039 0.00000 -0.01225 -0.01223 0.49585 D85 2.54202 0.00029 0.00000 -0.01686 -0.01651 2.52551 D86 -1.66581 0.00004 0.00000 -0.02320 -0.02293 -1.68874 D87 0.11483 -0.00032 0.00000 -0.02641 -0.02640 0.08842 D88 -2.02209 -0.00058 0.00000 -0.03806 -0.03798 -2.06008 D89 2.23480 -0.00062 0.00000 -0.03979 -0.03972 2.19507 D90 2.25157 0.00019 0.00000 -0.01586 -0.01574 2.23583 D91 0.11465 -0.00006 0.00000 -0.02751 -0.02732 0.08733 D92 -1.91165 -0.00011 0.00000 -0.02924 -0.02906 -1.94071 D93 -1.98084 -0.00013 0.00000 -0.02103 -0.02106 -2.00190 D94 2.16543 -0.00039 0.00000 -0.03269 -0.03265 2.13279 D95 0.13913 -0.00043 0.00000 -0.03442 -0.03438 0.10475 D96 -0.13330 -0.00155 0.00000 -0.04697 -0.04727 -0.18058 D97 2.04163 -0.00118 0.00000 -0.03588 -0.03625 2.00538 D98 -2.17340 -0.00135 0.00000 -0.04086 -0.04127 -2.21466 Item Value Threshold Converged? Maximum Force 0.005165 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.135084 0.001800 NO RMS Displacement 0.021955 0.001200 NO Predicted change in Energy=-1.243706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.983199 0.137289 0.402014 2 6 0 0.228533 0.714886 -1.067650 3 1 0 -0.193596 1.326586 -1.868043 4 6 0 0.299878 -0.693950 -1.034062 5 1 0 -0.015019 -1.385115 -1.818848 6 6 0 1.411564 -1.048761 -0.108384 7 6 0 1.319614 1.230424 -0.195088 8 8 0 1.897316 -2.095049 0.292003 9 8 0 1.716530 2.342336 0.116677 10 6 0 -1.395517 -1.408346 0.137299 11 6 0 -2.323544 -0.733239 -0.650092 12 6 0 -2.342686 0.657211 -0.596094 13 6 0 -1.414971 1.298409 0.220398 14 1 0 -1.211069 -2.484922 -0.012208 15 1 0 -2.899213 -1.265406 -1.420531 16 1 0 -2.944831 1.230778 -1.315134 17 1 0 -1.275666 2.390938 0.158208 18 6 0 -1.015811 -0.855895 1.466373 19 1 0 -0.023003 -1.284111 1.782880 20 1 0 -1.779803 -1.211012 2.212054 21 6 0 -0.962360 0.666329 1.491293 22 1 0 0.086677 0.999265 1.732356 23 1 0 -1.615777 1.052276 2.321376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360590 0.000000 3 H 3.362443 1.092245 0.000000 4 C 2.363650 1.411041 2.240894 0.000000 5 H 3.353031 2.243573 2.718020 1.092135 0.000000 6 C 1.412086 2.330279 3.363808 1.489501 2.252545 7 C 1.411319 1.489162 2.257837 2.333871 3.355427 8 O 2.236696 3.539665 4.554700 2.504662 2.935426 9 O 2.239367 2.503071 2.935889 3.542618 4.542952 10 C 3.724887 2.932159 3.598036 2.181012 2.394333 11 C 4.518051 2.963869 3.203586 2.651664 2.668375 12 C 4.469879 2.614739 2.585441 3.000100 3.329303 13 C 3.595656 2.168103 2.419533 2.912709 3.649616 14 H 4.153423 3.664039 4.359698 2.556311 2.429827 15 H 5.396959 3.718719 3.773467 3.272630 2.914029 16 H 5.331960 3.224535 2.807878 3.783083 3.959852 17 H 3.969707 2.564077 2.531682 3.663384 4.444836 18 C 3.333667 3.230637 4.069102 2.830096 3.474815 19 H 2.819932 3.490670 4.491556 2.896153 3.603153 20 H 4.387978 4.301041 5.059906 3.889692 4.403743 21 C 3.184766 2.822901 3.508857 3.133851 4.007857 22 H 2.471763 2.817983 3.626095 3.250462 4.278629 23 H 4.180165 3.873088 4.432728 4.240048 5.064066 6 7 8 9 10 6 C 0.000000 7 C 2.282686 0.000000 8 O 1.221058 3.410244 0.000000 9 O 3.412213 1.221101 4.444526 0.000000 10 C 2.840663 3.800727 3.367231 4.873693 0.000000 11 C 3.787352 4.163605 4.534063 5.135105 1.391757 12 C 4.152420 3.728515 5.132375 4.452519 2.387786 13 C 3.688713 2.766804 4.742565 3.302551 2.708100 14 H 2.991657 4.499067 3.147476 5.647112 1.102447 15 H 4.511259 5.052660 5.160211 6.056723 2.169878 16 H 5.062678 4.409080 6.090189 5.001393 3.387464 17 H 4.373077 2.864801 5.496343 2.992879 3.801232 18 C 2.899863 3.545051 3.376530 4.417698 1.488562 19 H 2.385425 3.469562 2.562803 4.353542 2.146431 20 H 3.949124 4.621832 4.241382 5.407517 2.119251 21 C 3.337067 2.893007 4.152258 3.446016 2.514995 22 H 3.055824 2.299698 3.863652 2.659075 3.246182 23 H 4.413942 3.870510 5.134766 4.198717 3.297479 11 12 13 14 15 11 C 0.000000 12 C 1.391630 0.000000 13 C 2.389739 1.392283 0.000000 14 H 2.170919 3.390351 3.795955 0.000000 15 H 1.099169 2.164688 3.386557 2.514045 0.000000 16 H 2.164634 1.099352 2.168618 4.302321 2.498824 17 H 3.392917 2.171017 1.103129 4.879265 4.300834 18 C 2.490911 2.881642 2.520478 2.208633 3.471185 19 H 3.393421 3.848269 3.323903 2.464912 4.305203 20 H 2.952254 3.419473 3.224436 2.625576 3.801541 21 C 2.897783 2.502512 1.489817 3.500393 3.995212 22 H 3.806153 3.382379 2.151848 4.106971 4.897446 23 H 3.538167 3.032509 2.124856 4.256897 4.584837 16 17 18 19 20 16 H 0.000000 17 H 2.510542 0.000000 18 C 3.976444 3.510092 0.000000 19 H 4.945648 4.208884 1.126593 0.000000 20 H 4.445299 4.176899 1.125092 1.809939 0.000000 21 C 3.482072 2.202170 1.523366 2.184406 2.170742 22 H 4.304746 2.504132 2.174361 2.286567 2.932436 23 H 3.875881 2.566513 2.175341 2.878474 2.271856 21 22 23 21 C 0.000000 22 H 1.126693 0.000000 23 H 1.124699 1.802250 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 8 0 -2.039281 0.070010 0.281435 2 6 0 -0.305543 -0.731322 -1.105794 3 1 0 0.081441 -1.417512 -1.862355 4 6 0 -0.254385 0.678282 -1.143694 5 1 0 0.139215 1.298416 -1.951946 6 6 0 -1.353646 1.174617 -0.269686 7 6 0 -1.458974 -1.105462 -0.241376 8 8 0 -1.756025 2.278043 0.064269 9 8 0 -1.959166 -2.161571 0.112928 10 6 0 1.467084 1.303749 0.040432 11 6 0 2.352011 0.511652 -0.685154 12 6 0 2.248279 -0.870654 -0.562252 13 6 0 1.247966 -1.386756 0.257176 14 1 0 1.381169 2.383046 -0.167236 15 1 0 2.991058 0.951911 -1.463590 16 1 0 2.815830 -1.530182 -1.234178 17 1 0 1.015370 -2.465013 0.244760 18 6 0 1.007437 0.855275 1.383344 19 1 0 0.048217 1.383006 1.649065 20 1 0 1.780627 1.181386 2.132785 21 6 0 0.820631 -0.653400 1.481566 22 1 0 -0.259179 -0.882044 1.707774 23 1 0 1.416865 -1.050760 2.348490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189177 0.8976535 0.6850538 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 471.9193170365 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003488 0.000018 -0.002293 Ang= -0.48 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) = -0.494035391092E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000841544 -0.000202781 -0.003415329 2 6 0.003520723 -0.004940653 -0.000845187 3 1 0.001826989 -0.000471580 -0.000820057 4 6 0.002063386 0.005138950 -0.000013384 5 1 0.000811518 0.000891558 -0.000725713 6 6 -0.000249479 0.001085430 -0.000073382 7 6 -0.001114688 -0.000784363 0.000580603 8 8 0.000242237 0.001340497 -0.000873911 9 8 0.000725398 -0.001807205 -0.000997894 10 6 -0.002255537 -0.002026041 0.001140306 11 6 0.000827028 -0.008176365 -0.000951614 12 6 0.000281281 0.008083747 0.000072063 13 6 -0.003002579 0.002050949 0.002726114 14 1 -0.000572534 0.000034549 0.000646442 15 1 -0.000856444 -0.000522305 0.000130301 16 1 -0.000905705 0.000512331 0.000203257 17 1 0.000045869 -0.000223246 -0.000298859 18 6 0.001135904 0.000615981 -0.000510284 19 1 -0.002000225 0.000938804 0.001524304 20 1 0.000268065 -0.000474873 0.000288360 21 6 0.001191205 -0.001241323 0.000131351 22 1 -0.002287958 0.000463790 0.002219017 23 1 -0.000535998 -0.000285851 -0.000136504 ------------------------------------------------------------------- Cartesian Forces: Max 0.008176365 RMS 0.002046458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007279619 RMS 0.000970843 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08295 0.00265 0.00517 0.00634 0.00882 Eigenvalues --- 0.01002 0.01145 0.01406 0.02001 0.02357 Eigenvalues --- 0.02592 0.02622 0.02912 0.03194 0.03434 Eigenvalues --- 0.03596 0.03677 0.03873 0.04884 0.05136 Eigenvalues --- 0.05544 0.06654 0.06885 0.07055 0.07254 Eigenvalues --- 0.07453 0.08254 0.08641 0.09388 0.09613 Eigenvalues --- 0.10435 0.12001 0.12168 0.14341 0.15615 Eigenvalues --- 0.15895 0.18217 0.18778 0.19313 0.20398 Eigenvalues --- 0.21806 0.23489 0.24730 0.27505 0.29609 Eigenvalues --- 0.29872 0.30746 0.32281 0.32645 0.35126 Eigenvalues --- 0.35825 0.35870 0.35885 0.36021 0.36281 Eigenvalues --- 0.36373 0.37070 0.37663 0.52947 0.56780 Eigenvalues --- 0.61067 1.00648 1.037271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 R17 D74 1 0.49324 0.48094 -0.17223 0.16998 0.16755 D8 D6 D60 D31 D14 1 -0.15659 0.15073 0.13703 0.13673 -0.13487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04872 -0.00332 0.00484 -0.08295 2 R2 0.04559 -0.00566 0.00108 0.00265 3 R3 -0.00227 -0.00135 -0.00024 0.00517 4 R4 0.01858 -0.09606 0.00088 0.00634 5 R5 0.00580 -0.01057 0.00168 0.00882 6 R6 -0.33079 0.48094 0.00041 0.01002 7 R7 -0.00225 -0.00198 -0.00171 0.01145 8 R8 0.00730 -0.01182 0.00070 0.01406 9 R9 -0.35859 0.49324 -0.00035 0.02001 10 R10 -0.00446 -0.00690 -0.00046 0.02357 11 R11 0.00307 -0.00790 0.00116 0.02592 12 R12 0.31881 -0.04278 0.00039 0.02622 13 R13 0.26688 0.00352 -0.00061 0.02912 14 R14 0.04038 -0.08317 0.00073 0.03194 15 R15 -0.00454 -0.00236 0.00024 0.03434 16 R16 0.00927 -0.00218 0.00020 0.03596 17 R17 -0.23583 0.16998 -0.00029 0.03677 18 R18 -0.00559 0.01002 0.00004 0.03873 19 R19 0.04049 -0.08159 0.00049 0.04884 20 R20 -0.00563 0.00994 -0.00041 0.05136 21 R21 -0.00468 -0.00450 -0.00030 0.05544 22 R22 0.01437 -0.00200 0.00027 0.06654 23 R23 -0.01197 0.01059 -0.00060 0.06885 24 R24 -0.00876 0.01387 -0.00018 0.07055 25 R25 -0.16415 0.09273 -0.00036 0.07254 26 R26 -0.01472 0.01103 0.00014 0.07453 27 R27 -0.00868 0.01379 0.00213 0.08254 28 A1 0.04548 -0.01695 -0.00190 0.08641 29 A2 0.03095 0.05324 0.00036 0.09388 30 A3 -0.11055 0.00044 0.00122 0.09613 31 A4 -0.00144 -0.09137 -0.00215 0.10435 32 A5 0.02674 0.01174 0.00084 0.12001 33 A6 0.04417 -0.00158 0.00209 0.12168 34 A7 0.06934 -0.05217 -0.00002 0.14341 35 A8 0.02616 0.04997 0.00000 0.15615 36 A9 0.01987 0.01382 -0.00023 0.15895 37 A10 0.00755 0.00374 0.00054 0.18217 38 A11 -0.10086 0.00563 0.00095 0.18778 39 A12 0.02285 -0.10164 -0.00022 0.19313 40 A13 0.08143 -0.04728 0.00129 0.20398 41 A14 -0.04793 -0.00423 0.00198 0.21806 42 A15 0.05350 -0.01985 -0.00024 0.23489 43 A16 -0.00653 0.02381 -0.00107 0.24730 44 A17 -0.05204 -0.00237 -0.00006 0.27505 45 A18 0.05979 -0.01893 -0.00032 0.29609 46 A19 -0.00974 0.02119 0.00167 0.29872 47 A20 -0.08668 0.06386 0.00561 0.30746 48 A21 -0.05024 0.04492 0.00146 0.32281 49 A22 0.03028 -0.07024 0.00032 0.32645 50 A23 0.03204 -0.03396 -0.00189 0.35126 51 A24 0.02029 -0.05600 -0.00003 0.35825 52 A25 0.05014 0.03010 -0.00035 0.35870 53 A26 -0.11646 0.02201 -0.00011 0.35885 54 A27 0.03535 0.00841 -0.00005 0.36021 55 A28 0.04536 0.02387 -0.00039 0.36281 56 A29 -0.01726 -0.00464 -0.00169 0.36373 57 A30 -0.02620 -0.02525 0.00001 0.37070 58 A31 0.04546 0.02524 0.00237 0.37663 59 A32 -0.02583 -0.02566 0.00460 0.52947 60 A33 -0.01767 -0.00547 -0.00019 0.56780 61 A34 0.01826 -0.06616 -0.00500 0.61067 62 A35 0.05703 -0.04422 -0.00180 1.00648 63 A36 0.00790 -0.05011 -0.00248 1.03727 64 A37 0.05213 0.02887 0.000001000.00000 65 A38 -0.12289 0.01909 0.000001000.00000 66 A39 0.03917 0.01254 0.000001000.00000 67 A40 0.00238 -0.00201 0.000001000.00000 68 A41 -0.00055 -0.02451 0.000001000.00000 69 A42 0.02853 0.02607 0.000001000.00000 70 A43 0.00028 -0.00432 0.000001000.00000 71 A44 -0.03067 -0.00388 0.000001000.00000 72 A45 -0.00066 0.00663 0.000001000.00000 73 A46 -0.07025 0.05220 0.000001000.00000 74 A47 0.03674 0.01856 0.000001000.00000 75 A48 0.00511 -0.00106 0.000001000.00000 76 A49 -0.00833 -0.02085 0.000001000.00000 77 A50 -0.04096 0.00029 0.000001000.00000 78 A51 -0.00167 0.00789 0.000001000.00000 79 A52 0.00801 -0.00660 0.000001000.00000 80 A53 -0.08879 0.04359 0.000001000.00000 81 D1 -0.14952 0.03598 0.000001000.00000 82 D2 -0.08602 0.05318 0.000001000.00000 83 D3 0.14592 -0.03725 0.000001000.00000 84 D4 0.08342 -0.04029 0.000001000.00000 85 D5 -0.00632 -0.00460 0.000001000.00000 86 D6 -0.15778 0.15073 0.000001000.00000 87 D7 -0.05480 0.10483 0.000001000.00000 88 D8 0.14770 -0.15659 0.000001000.00000 89 D9 -0.00376 -0.00126 0.000001000.00000 90 D10 0.09922 -0.04717 0.000001000.00000 91 D11 0.04317 -0.10234 0.000001000.00000 92 D12 -0.10829 0.05299 0.000001000.00000 93 D13 -0.00532 0.00708 0.000001000.00000 94 D14 0.01754 -0.13487 0.000001000.00000 95 D15 0.09495 -0.13002 0.000001000.00000 96 D16 -0.08599 0.02314 0.000001000.00000 97 D17 -0.00858 0.02800 0.000001000.00000 98 D18 -0.00664 0.00489 0.000001000.00000 99 D19 0.07077 0.00974 0.000001000.00000 100 D20 0.11697 0.01200 0.000001000.00000 101 D21 0.05368 0.00006 0.000001000.00000 102 D22 -0.00376 0.01054 0.000001000.00000 103 D23 0.07411 -0.00956 0.000001000.00000 104 D24 0.01082 -0.02150 0.000001000.00000 105 D25 -0.04662 -0.01103 0.000001000.00000 106 D26 0.00949 -0.00254 0.000001000.00000 107 D27 -0.05380 -0.01448 0.000001000.00000 108 D28 -0.11124 -0.00401 0.000001000.00000 109 D29 0.09440 -0.02102 0.000001000.00000 110 D30 0.01455 -0.04333 0.000001000.00000 111 D31 -0.00801 0.13673 0.000001000.00000 112 D32 -0.08786 0.11442 0.000001000.00000 113 D33 0.04798 -0.01064 0.000001000.00000 114 D34 -0.03188 -0.03295 0.000001000.00000 115 D35 -0.05308 -0.01001 0.000001000.00000 116 D36 0.00745 0.00388 0.000001000.00000 117 D37 0.05641 -0.00802 0.000001000.00000 118 D38 -0.09069 -0.02693 0.000001000.00000 119 D39 -0.03016 -0.01304 0.000001000.00000 120 D40 0.01880 -0.02494 0.000001000.00000 121 D41 0.00388 -0.01289 0.000001000.00000 122 D42 0.06440 0.00099 0.000001000.00000 123 D43 0.11336 -0.01091 0.000001000.00000 124 D44 -0.05645 -0.00849 0.000001000.00000 125 D45 0.02833 0.01485 0.000001000.00000 126 D46 0.01827 0.01379 0.000001000.00000 127 D47 -0.06517 0.00896 0.000001000.00000 128 D48 0.09608 -0.01852 0.000001000.00000 129 D49 -0.03403 -0.02335 0.000001000.00000 130 D50 0.04325 -0.03006 0.000001000.00000 131 D51 0.05214 -0.06913 0.000001000.00000 132 D52 -0.02064 0.04775 0.000001000.00000 133 D53 -0.01175 0.00869 0.000001000.00000 134 D54 0.06364 -0.13317 0.000001000.00000 135 D55 0.07252 -0.17223 0.000001000.00000 136 D56 -0.01234 0.00646 0.000001000.00000 137 D57 -0.01362 0.02607 0.000001000.00000 138 D58 -0.03018 0.01837 0.000001000.00000 139 D59 -0.03064 0.11742 0.000001000.00000 140 D60 -0.03192 0.13703 0.000001000.00000 141 D61 -0.04848 0.12933 0.000001000.00000 142 D62 0.04491 -0.06030 0.000001000.00000 143 D63 0.04363 -0.04069 0.000001000.00000 144 D64 0.02707 -0.04839 0.000001000.00000 145 D65 -0.00041 0.00214 0.000001000.00000 146 D66 0.00910 -0.03243 0.000001000.00000 147 D67 -0.01019 0.03877 0.000001000.00000 148 D68 -0.00068 0.00419 0.000001000.00000 149 D69 -0.06788 0.03462 0.000001000.00000 150 D70 0.01712 -0.05299 0.000001000.00000 151 D71 -0.06876 0.13055 0.000001000.00000 152 D72 -0.07651 0.07161 0.000001000.00000 153 D73 0.00848 -0.01600 0.000001000.00000 154 D74 -0.07740 0.16755 0.000001000.00000 155 D75 0.06714 -0.01927 0.000001000.00000 156 D76 0.04377 -0.00649 0.000001000.00000 157 D77 0.05138 -0.02648 0.000001000.00000 158 D78 0.06338 -0.12395 0.000001000.00000 159 D79 0.04002 -0.11117 0.000001000.00000 160 D80 0.04763 -0.13116 0.000001000.00000 161 D81 -0.01332 0.05423 0.000001000.00000 162 D82 -0.03669 0.06701 0.000001000.00000 163 D83 -0.02908 0.04702 0.000001000.00000 164 D84 -0.10028 0.07092 0.000001000.00000 165 D85 -0.09954 0.03860 0.000001000.00000 166 D86 -0.11695 0.04189 0.000001000.00000 167 D87 -0.00694 -0.00113 0.000001000.00000 168 D88 -0.00874 -0.01303 0.000001000.00000 169 D89 0.00586 -0.00972 0.000001000.00000 170 D90 -0.00641 0.01202 0.000001000.00000 171 D91 -0.00821 0.00012 0.000001000.00000 172 D92 0.00639 0.00343 0.000001000.00000 173 D93 -0.02423 0.00845 0.000001000.00000 174 D94 -0.02602 -0.00345 0.000001000.00000 175 D95 -0.01142 -0.00014 0.000001000.00000 176 D96 0.01908 -0.03866 0.000001000.00000 177 D97 0.04077 -0.01570 0.000001000.00000 178 D98 0.02189 -0.00991 0.000001000.00000 RFO step: Lambda0=2.810032040D-04 Lambda=-1.52829993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993235 RMS(Int)= 0.00074101 Iteration 2 RMS(Cart)= 0.00052151 RMS(Int)= 0.00034134 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00034134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66846 -0.00253 0.00000 -0.00173 -0.00226 2.66620 R2 2.66701 -0.00245 0.00000 -0.00155 -0.00188 2.66513 R3 2.06404 -0.00037 0.00000 -0.00154 -0.00154 2.06250 R4 2.66648 -0.00364 0.00000 -0.00541 -0.00528 2.66120 R5 2.81411 -0.00156 0.00000 -0.00702 -0.00680 2.80731 R6 4.09712 0.00474 0.00000 -0.00229 -0.00195 4.09517 R7 2.06384 -0.00028 0.00000 -0.00078 -0.00078 2.06306 R8 2.81475 -0.00142 0.00000 -0.00470 -0.00470 2.81005 R9 4.12152 0.00408 0.00000 -0.01561 -0.01553 4.10599 R10 2.30747 -0.00164 0.00000 -0.00066 -0.00094 2.30652 R11 2.30755 -0.00178 0.00000 -0.00098 -0.00146 2.30608 R12 4.84299 0.00161 0.00000 0.09730 0.09725 4.94025 R13 5.02492 0.00166 0.00000 0.16024 0.16035 5.18528 R14 2.63004 -0.00033 0.00000 0.00292 0.00289 2.63293 R15 2.08332 -0.00022 0.00000 -0.00063 -0.00063 2.08269 R16 2.81298 0.00098 0.00000 0.00131 0.00135 2.81432 R17 2.62980 0.00728 0.00000 0.01389 0.01382 2.64362 R18 2.07713 0.00061 0.00000 0.00098 0.00098 2.07811 R19 2.63103 -0.00023 0.00000 0.00277 0.00274 2.63377 R20 2.07747 0.00063 0.00000 0.00120 0.00120 2.07867 R21 2.08461 -0.00020 0.00000 0.00026 0.00026 2.08488 R22 2.81535 0.00074 0.00000 0.00017 0.00010 2.81544 R23 2.12895 -0.00087 0.00000 -0.00735 -0.00732 2.12163 R24 2.12612 0.00016 0.00000 0.00085 0.00085 2.12696 R25 2.87874 0.00006 0.00000 -0.02778 -0.02729 2.85145 R26 2.12914 -0.00062 0.00000 -0.00541 -0.00538 2.12376 R27 2.12537 0.00011 0.00000 0.00047 0.00047 2.12584 A1 1.88315 -0.00081 0.00000 0.00126 0.00137 1.88452 A2 2.20949 0.00009 0.00000 -0.00557 -0.00574 2.20375 A3 2.11608 -0.00027 0.00000 -0.00737 -0.00745 2.10863 A4 1.56245 0.00037 0.00000 0.01444 0.01450 1.57695 A5 1.86990 -0.00004 0.00000 0.00219 0.00206 1.87195 A6 1.86806 0.00022 0.00000 -0.00383 -0.00388 1.86418 A7 1.68517 -0.00018 0.00000 0.01265 0.01284 1.69801 A8 2.21453 -0.00001 0.00000 -0.00937 -0.00953 2.20499 A9 1.86541 -0.00025 0.00000 0.00087 0.00074 1.86615 A10 1.87603 0.00087 0.00000 0.00586 0.00584 1.88188 A11 2.10717 -0.00006 0.00000 -0.00457 -0.00477 2.10240 A12 1.52528 0.00002 0.00000 0.00930 0.00940 1.53469 A13 1.73997 -0.00021 0.00000 0.01277 0.01281 1.75278 A14 1.90359 0.00061 0.00000 -0.00153 -0.00167 1.90193 A15 2.02656 -0.00085 0.00000 -0.00604 -0.00674 2.01982 A16 2.35294 0.00024 0.00000 0.00803 0.00832 2.36126 A17 1.90102 0.00053 0.00000 -0.00101 -0.00131 1.89971 A18 2.03134 -0.00082 0.00000 -0.00518 -0.00678 2.02456 A19 2.35039 0.00030 0.00000 0.00795 0.00805 2.35844 A20 1.18266 0.00080 0.00000 -0.00225 -0.00262 1.18004 A21 1.04254 0.00081 0.00000 -0.01205 -0.01249 1.03005 A22 1.62642 0.00023 0.00000 0.00130 0.00137 1.62779 A23 1.68804 0.00062 0.00000 0.00357 0.00362 1.69166 A24 1.73116 -0.00057 0.00000 -0.00151 -0.00169 1.72947 A25 2.10427 -0.00040 0.00000 -0.00123 -0.00132 2.10295 A26 2.08886 0.00022 0.00000 -0.00207 -0.00191 2.08695 A27 2.02732 0.00007 0.00000 0.00200 0.00194 2.02926 A28 2.06222 -0.00084 0.00000 -0.00386 -0.00386 2.05837 A29 2.10706 0.00032 0.00000 0.00327 0.00310 2.11016 A30 2.09872 0.00054 0.00000 0.00503 0.00489 2.10360 A31 2.06433 -0.00079 0.00000 -0.00428 -0.00425 2.06008 A32 2.09838 0.00051 0.00000 0.00516 0.00503 2.10341 A33 2.10395 0.00030 0.00000 0.00334 0.00319 2.10715 A34 1.60355 0.00036 0.00000 0.00008 0.00010 1.60366 A35 1.70857 0.00032 0.00000 -0.00828 -0.00809 1.70048 A36 1.73383 -0.00055 0.00000 0.00324 0.00301 1.73683 A37 2.10272 -0.00044 0.00000 -0.00179 -0.00186 2.10086 A38 2.10285 0.00013 0.00000 -0.00265 -0.00243 2.10042 A39 2.01520 0.00026 0.00000 0.00615 0.00601 2.02121 A40 1.91194 0.00038 0.00000 -0.00565 -0.00685 1.90509 A41 1.87696 -0.00037 0.00000 -0.00682 -0.00660 1.87036 A42 1.97622 0.00042 0.00000 0.00544 0.00538 1.98160 A43 1.86736 -0.00010 0.00000 -0.01163 -0.01165 1.85571 A44 1.92229 -0.00069 0.00000 0.03386 0.03474 1.95703 A45 1.90539 0.00034 0.00000 -0.01741 -0.01774 1.88765 A46 2.23593 -0.00071 0.00000 -0.02107 -0.02133 2.21460 A47 1.98159 0.00056 0.00000 0.00449 0.00434 1.98592 A48 1.91772 0.00020 0.00000 -0.00385 -0.00546 1.91227 A49 1.88337 -0.00050 0.00000 -0.01042 -0.01014 1.87322 A50 1.90863 -0.00073 0.00000 0.03540 0.03669 1.94533 A51 1.91196 0.00026 0.00000 -0.02035 -0.02079 1.89118 A52 1.85627 0.00020 0.00000 -0.00694 -0.00698 1.84930 A53 2.20179 -0.00035 0.00000 -0.01499 -0.01632 2.18547 D1 -0.03802 0.00057 0.00000 0.03130 0.03113 -0.00689 D2 3.11636 0.00022 0.00000 0.00078 0.00093 3.11729 D3 0.05547 -0.00072 0.00000 -0.03231 -0.03213 0.02334 D4 -3.11294 -0.00023 0.00000 0.02314 0.02280 -3.09014 D5 0.05015 -0.00010 0.00000 0.00151 0.00145 0.05160 D6 2.73013 -0.00084 0.00000 -0.02853 -0.02857 2.70156 D7 -1.69837 -0.00083 0.00000 -0.01141 -0.01140 -1.70976 D8 -2.65196 0.00049 0.00000 0.02839 0.02842 -2.62354 D9 0.02803 -0.00025 0.00000 -0.00164 -0.00161 0.02642 D10 1.88271 -0.00024 0.00000 0.01548 0.01557 1.89828 D11 1.83927 0.00062 0.00000 0.01493 0.01482 1.85408 D12 -1.76393 -0.00012 0.00000 -0.01510 -0.01521 -1.77915 D13 0.09075 -0.00011 0.00000 0.00202 0.00197 0.09271 D14 -2.78303 0.00102 0.00000 0.04577 0.04572 -2.73731 D15 0.39234 0.00043 0.00000 -0.02373 -0.02387 0.36846 D16 -0.05246 0.00057 0.00000 0.02099 0.02086 -0.03160 D17 3.12291 -0.00002 0.00000 -0.04851 -0.04873 3.07418 D18 1.86946 0.00074 0.00000 0.02209 0.02200 1.89146 D19 -1.23836 0.00014 0.00000 -0.04742 -0.04759 -1.28595 D20 1.12706 -0.00023 0.00000 -0.00681 -0.00688 1.12018 D21 -0.98692 0.00011 0.00000 -0.00399 -0.00404 -0.99096 D22 -3.03872 -0.00010 0.00000 -0.00905 -0.00893 -3.04765 D23 -1.11370 -0.00052 0.00000 -0.00550 -0.00541 -1.11911 D24 3.05550 -0.00017 0.00000 -0.00268 -0.00257 3.05293 D25 1.00370 -0.00039 0.00000 -0.00774 -0.00746 0.99624 D26 -3.03715 -0.00047 0.00000 -0.01161 -0.01143 -3.04858 D27 1.13205 -0.00012 0.00000 -0.00879 -0.00858 1.12346 D28 -0.91975 -0.00034 0.00000 -0.01385 -0.01347 -0.93322 D29 0.00512 -0.00019 0.00000 -0.01813 -0.01806 -0.01294 D30 3.13052 0.00024 0.00000 0.02031 0.02043 -3.13223 D31 2.71937 -0.00085 0.00000 -0.04760 -0.04761 2.67177 D32 -0.43841 -0.00042 0.00000 -0.00915 -0.00912 -0.44753 D33 -1.94515 -0.00098 0.00000 -0.02982 -0.02979 -1.97494 D34 1.18026 -0.00055 0.00000 0.00863 0.00869 1.18895 D35 0.95738 0.00071 0.00000 0.00172 0.00173 0.95911 D36 3.07432 0.00043 0.00000 0.00118 0.00113 3.07545 D37 -1.15026 0.00053 0.00000 0.00380 0.00366 -1.14660 D38 -1.27653 0.00055 0.00000 0.00721 0.00727 -1.26926 D39 0.84041 0.00027 0.00000 0.00667 0.00667 0.84708 D40 2.89902 0.00037 0.00000 0.00929 0.00921 2.90822 D41 2.89930 0.00061 0.00000 0.00963 0.00967 2.90897 D42 -1.26694 0.00033 0.00000 0.00909 0.00907 -1.25787 D43 0.79167 0.00043 0.00000 0.01171 0.01160 0.80327 D44 1.56342 0.00034 0.00000 0.05076 0.05091 1.61433 D45 -1.56114 -0.00012 0.00000 0.01025 0.01047 -1.55067 D46 -1.39400 -0.00053 0.00000 -0.05866 -0.05893 -1.45292 D47 1.71193 0.00012 0.00000 0.01482 0.01445 1.72638 D48 0.74613 0.00022 0.00000 -0.06039 -0.06025 0.68588 D49 -1.07951 0.00040 0.00000 0.09001 0.08964 -0.98986 D50 -1.19635 0.00061 0.00000 0.00164 0.00161 -1.19474 D51 1.75932 0.00080 0.00000 0.02906 0.02910 1.78842 D52 -2.93691 -0.00020 0.00000 -0.00315 -0.00326 -2.94016 D53 0.01876 -0.00001 0.00000 0.02428 0.02424 0.04299 D54 0.59198 0.00012 0.00000 0.00027 0.00010 0.59208 D55 -2.73554 0.00031 0.00000 0.02770 0.02760 -2.70794 D56 -1.04977 -0.00012 0.00000 -0.04254 -0.04283 -1.09260 D57 -3.07334 0.00000 0.00000 -0.02207 -0.02206 -3.09540 D58 1.10334 -0.00043 0.00000 0.00104 0.00129 1.10463 D59 -2.77824 -0.00010 0.00000 -0.04263 -0.04294 -2.82119 D60 1.48137 0.00002 0.00000 -0.02216 -0.02218 1.45920 D61 -0.62513 -0.00042 0.00000 0.00095 0.00118 -0.62396 D62 0.73409 0.00031 0.00000 -0.03871 -0.03906 0.69503 D63 -1.28948 0.00043 0.00000 -0.01824 -0.01829 -1.30777 D64 2.88720 0.00000 0.00000 0.00488 0.00506 2.89226 D65 0.02306 -0.00004 0.00000 -0.00121 -0.00125 0.02181 D66 2.97140 0.00012 0.00000 0.02359 0.02369 2.99509 D67 -2.93353 -0.00020 0.00000 -0.02831 -0.02844 -2.96197 D68 0.01481 -0.00004 0.00000 -0.00351 -0.00350 0.01131 D69 1.20127 -0.00058 0.00000 0.00031 0.00029 1.20156 D70 2.95175 -0.00005 0.00000 -0.00957 -0.00935 2.94240 D71 -0.57879 -0.00017 0.00000 -0.00311 -0.00290 -0.58169 D72 -1.74643 -0.00076 0.00000 -0.02478 -0.02491 -1.77134 D73 0.00405 -0.00023 0.00000 -0.03466 -0.03455 -0.03050 D74 2.75670 -0.00036 0.00000 -0.02820 -0.02810 2.72859 D75 -1.21293 0.00055 0.00000 0.00808 0.00798 -1.20495 D76 0.93057 0.00014 0.00000 0.05447 0.05514 0.98571 D77 2.94757 0.00021 0.00000 0.03839 0.03854 2.98611 D78 0.49363 0.00067 0.00000 0.00951 0.00935 0.50298 D79 2.63713 0.00026 0.00000 0.05590 0.05651 2.69364 D80 -1.62905 0.00033 0.00000 0.03982 0.03991 -1.58914 D81 -3.01835 0.00040 0.00000 0.01408 0.01394 -3.00442 D82 -0.87485 0.00000 0.00000 0.06048 0.06110 -0.81376 D83 1.14215 0.00006 0.00000 0.04440 0.04450 1.18665 D84 0.49585 0.00035 0.00000 0.06572 0.06527 0.56112 D85 2.52551 0.00006 0.00000 0.04840 0.04785 2.57336 D86 -1.68874 0.00003 0.00000 0.03930 0.03854 -1.65020 D87 0.08842 -0.00015 0.00000 -0.00643 -0.00650 0.08193 D88 -2.06008 -0.00025 0.00000 -0.03111 -0.03100 -2.09107 D89 2.19507 -0.00023 0.00000 -0.03137 -0.03120 2.16387 D90 2.23583 0.00013 0.00000 0.01552 0.01548 2.25131 D91 0.08733 0.00003 0.00000 -0.00916 -0.00902 0.07831 D92 -1.94071 0.00005 0.00000 -0.00942 -0.00923 -1.94994 D93 -2.00190 -0.00020 0.00000 0.01075 0.01057 -1.99133 D94 2.13279 -0.00029 0.00000 -0.01393 -0.01393 2.11886 D95 0.10475 -0.00027 0.00000 -0.01419 -0.01413 0.09062 D96 -0.18058 -0.00113 0.00000 -0.09659 -0.09595 -0.27652 D97 2.00538 -0.00080 0.00000 -0.06909 -0.06811 1.93727 D98 -2.21466 -0.00076 0.00000 -0.07853 -0.07757 -2.29223 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.090775 0.001800 NO RMS Displacement 0.019957 0.001200 NO Predicted change in Energy=-7.234220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.015382 0.139380 0.367293 2 6 0 0.230846 0.715473 -1.058531 3 1 0 -0.179102 1.321276 -1.868570 4 6 0 0.298846 -0.690658 -1.022149 5 1 0 -0.007058 -1.373865 -1.816827 6 6 0 1.419951 -1.046390 -0.112318 7 6 0 1.330044 1.232081 -0.203087 8 8 0 1.925387 -2.087481 0.275534 9 8 0 1.764566 2.338712 0.072153 10 6 0 -1.392151 -1.408481 0.138151 11 6 0 -2.321942 -0.736636 -0.652645 12 6 0 -2.342164 0.661018 -0.596143 13 6 0 -1.414226 1.296826 0.226758 14 1 0 -1.206882 -2.484904 -0.008941 15 1 0 -2.914486 -1.273802 -1.407403 16 1 0 -2.959333 1.239585 -1.299230 17 1 0 -1.266963 2.388309 0.162107 18 6 0 -1.018812 -0.851074 1.467757 19 1 0 -0.050378 -1.310905 1.801204 20 1 0 -1.800450 -1.192188 2.202278 21 6 0 -0.972010 0.656832 1.497412 22 1 0 0.051789 1.031097 1.770885 23 1 0 -1.660407 1.016713 2.311108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355722 0.000000 3 H 3.348390 1.091428 0.000000 4 C 2.359239 1.408245 2.234444 0.000000 5 H 3.339245 2.235385 2.701122 1.091724 0.000000 6 C 1.410892 2.326683 3.353689 1.487015 2.246986 7 C 1.410325 1.485566 2.249291 2.330485 3.344093 8 O 2.230567 3.536630 4.543751 2.506139 2.936250 9 O 2.233176 2.503128 2.929066 3.538774 4.526603 10 C 3.749622 2.928711 3.598609 2.172795 2.396169 11 C 4.540932 2.964809 3.210177 2.647107 2.668346 12 C 4.493164 2.614794 2.594966 2.997239 3.329195 13 C 3.622381 2.167072 2.432392 2.905938 3.645402 14 H 4.172698 3.662120 4.359078 2.552083 2.437712 15 H 5.426807 3.737919 3.798609 3.288461 2.937819 16 H 5.360555 3.241893 2.839104 3.797150 3.976677 17 H 3.984165 2.555732 2.538828 3.651610 4.433677 18 C 3.376145 3.224569 4.068819 2.821629 3.476414 19 H 2.902894 3.516160 4.517984 2.911698 3.618838 20 H 4.438561 4.289314 5.051542 3.880143 4.404824 21 C 3.235651 2.825446 3.521366 3.127138 4.004878 22 H 2.573117 2.852591 3.658298 3.290368 4.319605 23 H 4.249654 3.875829 4.444854 4.226629 5.048592 6 7 8 9 10 6 C 0.000000 7 C 2.282051 0.000000 8 O 1.220559 3.406319 0.000000 9 O 3.407595 1.220327 4.433781 0.000000 10 C 2.846360 3.807803 3.389096 4.900069 0.000000 11 C 3.793371 4.173123 4.552593 5.165525 1.393286 12 C 4.159668 3.737074 5.150345 4.486258 2.392601 13 C 3.692992 2.778485 4.754884 3.348754 2.706847 14 H 2.996709 4.504406 3.170170 5.665983 1.102111 15 H 4.529493 5.074038 5.188325 6.093675 2.173564 16 H 5.080608 4.427228 6.116350 5.040238 3.396230 17 H 4.369436 2.866126 5.498787 3.033269 3.798929 18 C 2.912447 3.556456 3.408578 4.457537 1.489274 19 H 2.427633 3.519876 2.614266 4.427566 2.139070 20 H 3.968576 4.632803 4.289027 5.451058 2.115210 21 C 3.348682 2.919257 4.173625 3.514104 2.507913 22 H 3.119980 2.360275 3.933443 2.743930 3.271441 23 H 4.429221 3.912846 5.161153 4.300121 3.267303 11 12 13 14 15 11 C 0.000000 12 C 1.398942 0.000000 13 C 2.394215 1.393731 0.000000 14 H 2.171211 3.395659 3.794737 0.000000 15 H 1.099689 2.174678 3.395495 2.517613 0.000000 16 H 2.174808 1.099986 2.172389 4.313671 2.516113 17 H 3.397364 2.171297 1.103268 4.876584 4.311467 18 C 2.491455 2.880515 2.511952 2.210296 3.469701 19 H 3.392810 3.858502 3.337547 2.447938 4.301122 20 H 2.937698 3.399852 3.201100 2.629245 3.778563 21 C 2.896000 2.502061 1.489868 3.492102 3.992306 22 H 3.825307 3.386855 2.145725 4.136943 4.920656 23 H 3.506521 3.007228 2.117447 4.224883 4.543841 16 17 18 19 20 16 H 0.000000 17 H 2.513800 0.000000 18 C 3.974003 3.501414 0.000000 19 H 4.957793 4.225032 1.122717 0.000000 20 H 4.417816 4.155342 1.125539 1.799363 0.000000 21 C 3.479980 2.206365 1.508924 2.194011 2.145234 22 H 4.305337 2.483807 2.186467 2.344425 2.925728 23 H 3.843361 2.579589 2.147444 2.875761 2.216010 21 22 23 21 C 0.000000 22 H 1.123844 0.000000 23 H 1.124947 1.795456 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 8 0 -2.058407 0.079516 0.277100 2 6 0 -0.316058 -0.736014 -1.082516 3 1 0 0.047123 -1.421793 -1.849995 4 6 0 -0.256217 0.670282 -1.126153 5 1 0 0.120513 1.276392 -1.952329 6 6 0 -1.351558 1.177280 -0.257593 7 6 0 -1.468319 -1.101455 -0.219005 8 8 0 -1.764924 2.280240 0.062363 9 8 0 -2.005182 -2.146769 0.110077 10 6 0 1.478482 1.298077 0.021772 11 6 0 2.353054 0.500859 -0.713628 12 6 0 2.245249 -0.887370 -0.578586 13 6 0 1.253079 -1.388639 0.262137 14 1 0 1.393826 2.376601 -0.188624 15 1 0 3.001418 0.938206 -1.486716 16 1 0 2.815919 -1.558620 -1.237167 17 1 0 1.007883 -2.464299 0.256132 18 6 0 1.039372 0.853820 1.373717 19 1 0 0.112732 1.417481 1.663750 20 1 0 1.839583 1.164639 2.101655 21 6 0 0.855126 -0.639526 1.486951 22 1 0 -0.201828 -0.903631 1.762854 23 1 0 1.497687 -1.012736 2.331544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240117 0.8870061 0.6791810 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 471.2929585785 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002163 -0.003850 0.002373 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) = -0.496195064323E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000312981 0.000038635 0.000543179 2 6 -0.000265891 -0.000669048 -0.000440666 3 1 0.000531439 0.000263547 -0.000980144 4 6 0.000148332 0.000278201 -0.000848548 5 1 0.000166423 -0.000032168 -0.000926760 6 6 0.003166817 0.000904397 -0.000572110 7 6 0.004016259 -0.001176884 -0.001623781 8 8 -0.000869253 -0.000589262 -0.000040497 9 8 -0.001056966 0.000656546 0.000847884 10 6 -0.001882456 -0.000529670 -0.001409394 11 6 -0.000427203 0.000361908 0.000816565 12 6 -0.000265829 -0.000459235 0.000958818 13 6 -0.002161087 0.001382803 -0.001270361 14 1 -0.000564438 -0.000113159 0.000731960 15 1 0.000338251 0.000368512 0.000021397 16 1 0.000314523 -0.000393738 0.000098058 17 1 -0.000347419 -0.000385211 0.000331855 18 6 -0.001169048 -0.009371522 -0.001282485 19 1 0.001513852 0.002458116 0.001529285 20 1 -0.000525160 -0.002158327 0.000947031 21 6 -0.000169330 0.008982874 0.000351668 22 1 0.000628500 -0.001590821 0.001169206 23 1 -0.000807335 0.001773506 0.001047842 ------------------------------------------------------------------- Cartesian Forces: Max 0.009371522 RMS 0.001919185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008101577 RMS 0.000862160 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 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08302 0.00483 0.00531 0.00562 0.00973 Eigenvalues --- 0.00995 0.01186 0.01478 0.02022 0.02381 Eigenvalues --- 0.02566 0.02637 0.02884 0.03206 0.03470 Eigenvalues --- 0.03614 0.03671 0.03958 0.04856 0.05172 Eigenvalues --- 0.05501 0.06582 0.06831 0.06990 0.07209 Eigenvalues --- 0.07403 0.08136 0.08451 0.09153 0.09559 Eigenvalues --- 0.10358 0.12044 0.12173 0.14456 0.15708 Eigenvalues --- 0.15962 0.18128 0.18734 0.19227 0.20416 Eigenvalues --- 0.21720 0.23460 0.24819 0.27637 0.29605 Eigenvalues --- 0.29915 0.30795 0.32298 0.32801 0.35155 Eigenvalues --- 0.35825 0.35871 0.35885 0.36021 0.36273 Eigenvalues --- 0.36378 0.37070 0.37665 0.53059 0.56782 Eigenvalues --- 0.61116 1.01005 1.041471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 R17 D55 D74 1 0.49350 0.48328 0.17086 -0.16708 0.16260 D8 D6 D15 D54 D60 1 -0.15141 0.14602 -0.13868 -0.13416 0.13412 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04605 -0.00289 0.00278 -0.08302 2 R2 0.04315 -0.00518 -0.00073 0.00483 3 R3 -0.00228 -0.00159 0.00059 0.00531 4 R4 0.02295 -0.09656 -0.00013 0.00562 5 R5 0.00573 -0.01061 -0.00021 0.00973 6 R6 -0.33521 0.48328 0.00040 0.00995 7 R7 -0.00234 -0.00209 0.00022 0.01186 8 R8 0.00814 -0.01180 -0.00049 0.01478 9 R9 -0.36238 0.49350 -0.00042 0.02022 10 R10 -0.00578 -0.00673 -0.00053 0.02381 11 R11 0.00052 -0.00772 0.00095 0.02566 12 R12 0.30780 -0.02130 0.00037 0.02637 13 R13 0.24828 0.03797 -0.00007 0.02884 14 R14 0.04116 -0.08347 -0.00014 0.03206 15 R15 -0.00483 -0.00257 0.00042 0.03470 16 R16 0.01099 -0.00235 -0.00001 0.03614 17 R17 -0.23592 0.17086 0.00021 0.03671 18 R18 -0.00615 0.01012 0.00174 0.03958 19 R19 0.04121 -0.08192 0.00108 0.04856 20 R20 -0.00622 0.01008 0.00015 0.05172 21 R21 -0.00508 -0.00455 -0.00047 0.05501 22 R22 0.01672 -0.00250 0.00010 0.06582 23 R23 -0.01126 0.00923 -0.00040 0.06831 24 R24 -0.00955 0.01411 -0.00012 0.06990 25 R25 -0.15592 0.08779 -0.00035 0.07209 26 R26 -0.01350 0.01001 -0.00002 0.07403 27 R27 -0.00942 0.01397 0.00139 0.08136 28 A1 0.04662 -0.01646 -0.00112 0.08451 29 A2 0.02805 0.05420 0.00142 0.09153 30 A3 -0.11049 0.00165 0.00073 0.09559 31 A4 0.00132 -0.09009 -0.00061 0.10358 32 A5 0.02544 0.01218 0.00297 0.12044 33 A6 0.04416 -0.00269 -0.00140 0.12173 34 A7 0.06970 -0.04981 -0.00003 0.14456 35 A8 0.02383 0.05051 0.00004 0.15708 36 A9 0.01867 0.01423 -0.00024 0.15962 37 A10 0.00700 0.00483 0.00107 0.18128 38 A11 -0.10169 0.00733 0.00028 0.18734 39 A12 0.02551 -0.10139 0.00053 0.19227 40 A13 0.08089 -0.04490 -0.00290 0.20416 41 A14 -0.04476 -0.00551 0.00726 0.21720 42 A15 0.05362 -0.02069 0.00052 0.23460 43 A16 -0.00750 0.02642 0.00041 0.24819 44 A17 -0.04845 -0.00361 -0.00017 0.27637 45 A18 0.05950 -0.02021 -0.00023 0.29605 46 A19 -0.00883 0.02351 0.00148 0.29915 47 A20 -0.08458 0.06222 0.00034 0.30795 48 A21 -0.04585 0.04022 -0.00064 0.32298 49 A22 0.03097 -0.07063 0.00011 0.32801 50 A23 0.03335 -0.03394 0.00107 0.35155 51 A24 0.02262 -0.05711 -0.00012 0.35825 52 A25 0.04821 0.03078 -0.00088 0.35871 53 A26 -0.11560 0.02162 -0.00006 0.35885 54 A27 0.03436 0.00925 0.00027 0.36021 55 A28 0.04482 0.02382 -0.00236 0.36273 56 A29 -0.01755 -0.00366 0.00169 0.36378 57 A30 -0.02581 -0.02448 -0.00001 0.37070 58 A31 0.04494 0.02518 -0.00395 0.37665 59 A32 -0.02549 -0.02493 0.00228 0.53059 60 A33 -0.01785 -0.00457 0.00015 0.56782 61 A34 0.01933 -0.06675 0.00161 0.61116 62 A35 0.05966 -0.04687 0.00027 1.01005 63 A36 0.00976 -0.05054 -0.00007 1.04147 64 A37 0.05091 0.02862 0.000001000.00000 65 A38 -0.12162 0.01889 0.000001000.00000 66 A39 0.03773 0.01351 0.000001000.00000 67 A40 0.00299 -0.00544 0.000001000.00000 68 A41 0.00070 -0.02603 0.000001000.00000 69 A42 0.02697 0.02729 0.000001000.00000 70 A43 0.00081 -0.00626 0.000001000.00000 71 A44 -0.03299 0.00353 0.000001000.00000 72 A45 0.00135 0.00339 0.000001000.00000 73 A46 -0.06632 0.04825 0.000001000.00000 74 A47 0.03396 0.01997 0.000001000.00000 75 A48 0.00530 -0.00414 0.000001000.00000 76 A49 -0.00551 -0.02301 0.000001000.00000 77 A50 -0.04185 0.00757 0.000001000.00000 78 A51 0.00073 0.00407 0.000001000.00000 79 A52 0.00690 -0.00758 0.000001000.00000 80 A53 -0.08712 0.04222 0.000001000.00000 81 D1 -0.14987 0.04286 0.000001000.00000 82 D2 -0.08562 0.05364 0.000001000.00000 83 D3 0.14661 -0.04450 0.000001000.00000 84 D4 0.08137 -0.03591 0.000001000.00000 85 D5 -0.00700 -0.00354 0.000001000.00000 86 D6 -0.16017 0.14602 0.000001000.00000 87 D7 -0.05773 0.10341 0.000001000.00000 88 D8 0.14960 -0.15141 0.000001000.00000 89 D9 -0.00356 -0.00185 0.000001000.00000 90 D10 0.09888 -0.04446 0.000001000.00000 91 D11 0.04476 -0.09947 0.000001000.00000 92 D12 -0.10841 0.05009 0.000001000.00000 93 D13 -0.00597 0.00748 0.000001000.00000 94 D14 0.01753 -0.12653 0.000001000.00000 95 D15 0.10203 -0.13868 0.000001000.00000 96 D16 -0.08705 0.02832 0.000001000.00000 97 D17 -0.00255 0.01617 0.000001000.00000 98 D18 -0.00679 0.00965 0.000001000.00000 99 D19 0.07771 -0.00251 0.000001000.00000 100 D20 0.11601 0.01213 0.000001000.00000 101 D21 0.05405 0.00001 0.000001000.00000 102 D22 -0.00294 0.00999 0.000001000.00000 103 D23 0.07451 -0.01026 0.000001000.00000 104 D24 0.01255 -0.02238 0.000001000.00000 105 D25 -0.04444 -0.01241 0.000001000.00000 106 D26 0.01032 -0.00421 0.000001000.00000 107 D27 -0.05164 -0.01633 0.000001000.00000 108 D28 -0.10863 -0.00636 0.000001000.00000 109 D29 0.09491 -0.02515 0.000001000.00000 110 D30 0.01188 -0.03814 0.000001000.00000 111 D31 -0.00768 0.12828 0.000001000.00000 112 D32 -0.09071 0.11529 0.000001000.00000 113 D33 0.04843 -0.01687 0.000001000.00000 114 D34 -0.03460 -0.02986 0.000001000.00000 115 D35 -0.05202 -0.01026 0.000001000.00000 116 D36 0.00717 0.00379 0.000001000.00000 117 D37 0.05606 -0.00771 0.000001000.00000 118 D38 -0.08859 -0.02691 0.000001000.00000 119 D39 -0.02939 -0.01286 0.000001000.00000 120 D40 0.01950 -0.02436 0.000001000.00000 121 D41 0.00472 -0.01187 0.000001000.00000 122 D42 0.06391 0.00219 0.000001000.00000 123 D43 0.11280 -0.00932 0.000001000.00000 124 D44 -0.05814 0.00276 0.000001000.00000 125 D45 0.02806 0.01658 0.000001000.00000 126 D46 0.01797 0.00260 0.000001000.00000 127 D47 -0.06929 0.01507 0.000001000.00000 128 D48 0.10257 -0.03515 0.000001000.00000 129 D49 -0.04345 -0.00199 0.000001000.00000 130 D50 0.04308 -0.02971 0.000001000.00000 131 D51 0.05127 -0.06263 0.000001000.00000 132 D52 -0.02263 0.04802 0.000001000.00000 133 D53 -0.01444 0.01511 0.000001000.00000 134 D54 0.06665 -0.13416 0.000001000.00000 135 D55 0.07484 -0.16708 0.000001000.00000 136 D56 -0.00943 -0.00155 0.000001000.00000 137 D57 -0.01224 0.02216 0.000001000.00000 138 D58 -0.03056 0.01912 0.000001000.00000 139 D59 -0.03029 0.11040 0.000001000.00000 140 D60 -0.03310 0.13412 0.000001000.00000 141 D61 -0.05142 0.13108 0.000001000.00000 142 D62 0.05045 -0.06887 0.000001000.00000 143 D63 0.04764 -0.04515 0.000001000.00000 144 D64 0.02932 -0.04819 0.000001000.00000 145 D65 -0.00052 0.00175 0.000001000.00000 146 D66 0.00851 -0.02732 0.000001000.00000 147 D67 -0.00943 0.03259 0.000001000.00000 148 D68 -0.00039 0.00352 0.000001000.00000 149 D69 -0.06760 0.03488 0.000001000.00000 150 D70 0.02044 -0.05604 0.000001000.00000 151 D71 -0.07128 0.13143 0.000001000.00000 152 D72 -0.07591 0.06605 0.000001000.00000 153 D73 0.01213 -0.02486 0.000001000.00000 154 D74 -0.07959 0.16260 0.000001000.00000 155 D75 0.06755 -0.01896 0.000001000.00000 156 D76 0.04176 0.00280 0.000001000.00000 157 D77 0.04961 -0.02049 0.000001000.00000 158 D78 0.06605 -0.12440 0.000001000.00000 159 D79 0.04027 -0.10265 0.000001000.00000 160 D80 0.04812 -0.12593 0.000001000.00000 161 D81 -0.01683 0.05800 0.000001000.00000 162 D82 -0.04261 0.07976 0.000001000.00000 163 D83 -0.03477 0.05647 0.000001000.00000 164 D84 -0.10935 0.08831 0.000001000.00000 165 D85 -0.10666 0.05204 0.000001000.00000 166 D86 -0.12260 0.05422 0.000001000.00000 167 D87 -0.00724 -0.00213 0.000001000.00000 168 D88 -0.00714 -0.01824 0.000001000.00000 169 D89 0.00763 -0.01577 0.000001000.00000 170 D90 -0.00846 0.01494 0.000001000.00000 171 D91 -0.00837 -0.00118 0.000001000.00000 172 D92 0.00640 0.00130 0.000001000.00000 173 D93 -0.02558 0.01141 0.000001000.00000 174 D94 -0.02548 -0.00470 0.000001000.00000 175 D95 -0.01071 -0.00223 0.000001000.00000 176 D96 0.03142 -0.05995 0.000001000.00000 177 D97 0.04879 -0.03145 0.000001000.00000 178 D98 0.03162 -0.02707 0.000001000.00000 RFO step: Lambda0=9.269743867D-05 Lambda=-9.07083166D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01138258 RMS(Int)= 0.00016898 Iteration 2 RMS(Cart)= 0.00015957 RMS(Int)= 0.00007562 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66620 -0.00005 0.00000 -0.00108 -0.00106 2.66514 R2 2.66513 -0.00011 0.00000 -0.00121 -0.00124 2.66389 R3 2.06250 0.00067 0.00000 0.00187 0.00187 2.06437 R4 2.66120 -0.00016 0.00000 -0.00030 -0.00030 2.66089 R5 2.80731 0.00148 0.00000 0.00452 0.00456 2.81187 R6 4.09517 0.00278 0.00000 -0.00490 -0.00488 4.09029 R7 2.06306 0.00065 0.00000 0.00164 0.00164 2.06470 R8 2.81005 0.00139 0.00000 0.00306 0.00317 2.81323 R9 4.10599 0.00266 0.00000 -0.00547 -0.00549 4.10049 R10 2.30652 -0.00027 0.00000 0.00031 0.00035 2.30687 R11 2.30608 0.00010 0.00000 0.00095 0.00101 2.30710 R12 4.94025 0.00098 0.00000 -0.03106 -0.03101 4.90924 R13 5.18528 0.00089 0.00000 -0.01324 -0.01330 5.17197 R14 2.63293 0.00015 0.00000 0.00274 0.00276 2.63569 R15 2.08269 -0.00008 0.00000 0.00022 0.00022 2.08291 R16 2.81432 0.00042 0.00000 0.00059 0.00047 2.81479 R17 2.64362 0.00060 0.00000 -0.01165 -0.01160 2.63202 R18 2.07811 -0.00038 0.00000 -0.00102 -0.00102 2.07709 R19 2.63377 0.00009 0.00000 0.00274 0.00277 2.63654 R20 2.07867 -0.00045 0.00000 -0.00122 -0.00122 2.07745 R21 2.08488 -0.00045 0.00000 -0.00065 -0.00065 2.08423 R22 2.81544 0.00060 0.00000 0.00125 0.00124 2.81668 R23 2.12163 0.00115 0.00000 0.00238 0.00235 2.12398 R24 2.12696 0.00164 0.00000 0.00327 0.00327 2.13023 R25 2.85145 0.00810 0.00000 0.03116 0.03112 2.88257 R26 2.12376 0.00078 0.00000 0.00115 0.00106 2.12482 R27 2.12584 0.00182 0.00000 0.00378 0.00378 2.12962 A1 1.88452 -0.00011 0.00000 -0.00218 -0.00215 1.88237 A2 2.20375 -0.00038 0.00000 -0.00456 -0.00460 2.19915 A3 2.10863 0.00039 0.00000 -0.00175 -0.00187 2.10675 A4 1.57695 0.00003 0.00000 0.00288 0.00292 1.57987 A5 1.87195 -0.00017 0.00000 -0.00147 -0.00148 1.87047 A6 1.86418 0.00034 0.00000 0.00358 0.00353 1.86771 A7 1.69801 0.00000 0.00000 0.01080 0.01082 1.70883 A8 2.20499 -0.00043 0.00000 -0.00471 -0.00473 2.20027 A9 1.86615 -0.00020 0.00000 -0.00117 -0.00116 1.86499 A10 1.88188 0.00033 0.00000 -0.00011 -0.00012 1.88175 A11 2.10240 0.00047 0.00000 0.00139 0.00137 2.10377 A12 1.53469 0.00006 0.00000 0.00498 0.00500 1.53968 A13 1.75278 -0.00004 0.00000 0.00436 0.00433 1.75711 A14 1.90193 0.00025 0.00000 0.00268 0.00262 1.90455 A15 2.01982 -0.00001 0.00000 0.00226 0.00206 2.02188 A16 2.36126 -0.00024 0.00000 -0.00445 -0.00452 2.35674 A17 1.89971 0.00021 0.00000 0.00232 0.00231 1.90202 A18 2.02456 0.00004 0.00000 0.00112 0.00117 2.02573 A19 2.35844 -0.00023 0.00000 -0.00291 -0.00310 2.35534 A20 1.18004 0.00095 0.00000 0.00671 0.00661 1.18664 A21 1.03005 0.00099 0.00000 0.02124 0.02128 1.05133 A22 1.62779 -0.00008 0.00000 0.00348 0.00357 1.63136 A23 1.69166 0.00013 0.00000 0.00132 0.00134 1.69300 A24 1.72947 0.00028 0.00000 0.00019 0.00003 1.72951 A25 2.10295 0.00061 0.00000 0.00204 0.00204 2.10499 A26 2.08695 -0.00012 0.00000 -0.00069 -0.00068 2.08627 A27 2.02926 -0.00060 0.00000 -0.00322 -0.00322 2.02604 A28 2.05837 0.00067 0.00000 0.00378 0.00373 2.06210 A29 2.11016 -0.00016 0.00000 -0.00246 -0.00250 2.10766 A30 2.10360 -0.00058 0.00000 -0.00345 -0.00348 2.10012 A31 2.06008 0.00078 0.00000 0.00325 0.00321 2.06329 A32 2.10341 -0.00064 0.00000 -0.00333 -0.00336 2.10005 A33 2.10715 -0.00020 0.00000 -0.00199 -0.00201 2.10513 A34 1.60366 -0.00005 0.00000 0.00466 0.00473 1.60839 A35 1.70048 0.00013 0.00000 -0.00096 -0.00099 1.69949 A36 1.73683 0.00018 0.00000 0.00392 0.00388 1.74071 A37 2.10086 0.00058 0.00000 0.00282 0.00282 2.10368 A38 2.10042 -0.00012 0.00000 -0.00412 -0.00420 2.09623 A39 2.02121 -0.00054 0.00000 -0.00150 -0.00146 2.01975 A40 1.90509 0.00112 0.00000 0.01335 0.01311 1.91820 A41 1.87036 -0.00031 0.00000 0.00182 0.00186 1.87223 A42 1.98160 -0.00079 0.00000 -0.00404 -0.00404 1.97757 A43 1.85571 -0.00024 0.00000 -0.00359 -0.00352 1.85220 A44 1.95703 -0.00082 0.00000 -0.01595 -0.01581 1.94122 A45 1.88765 0.00107 0.00000 0.00908 0.00905 1.89670 A46 2.21460 -0.00077 0.00000 0.00278 0.00217 2.21677 A47 1.98592 -0.00092 0.00000 -0.00470 -0.00480 1.98112 A48 1.91227 0.00105 0.00000 0.00667 0.00667 1.91893 A49 1.87322 -0.00025 0.00000 0.00120 0.00125 1.87448 A50 1.94533 -0.00073 0.00000 -0.01215 -0.01214 1.93318 A51 1.89118 0.00113 0.00000 0.00760 0.00763 1.89881 A52 1.84930 -0.00021 0.00000 0.00242 0.00242 1.85172 A53 2.18547 -0.00066 0.00000 -0.00454 -0.00447 2.18100 D1 -0.00689 -0.00041 0.00000 0.00489 0.00490 -0.00199 D2 3.11729 -0.00005 0.00000 0.02781 0.02795 -3.13794 D3 0.02334 0.00042 0.00000 -0.00631 -0.00630 0.01704 D4 -3.09014 -0.00015 0.00000 -0.02186 -0.02191 -3.11205 D5 0.05160 -0.00006 0.00000 -0.01112 -0.01113 0.04048 D6 2.70156 -0.00021 0.00000 -0.01981 -0.01977 2.68179 D7 -1.70976 -0.00020 0.00000 -0.01544 -0.01543 -1.72519 D8 -2.62354 0.00016 0.00000 0.00634 0.00633 -2.61721 D9 0.02642 0.00001 0.00000 -0.00236 -0.00231 0.02410 D10 1.89828 0.00002 0.00000 0.00202 0.00203 1.90030 D11 1.85408 0.00009 0.00000 -0.00654 -0.00657 1.84751 D12 -1.77915 -0.00006 0.00000 -0.01524 -0.01521 -1.79436 D13 0.09271 -0.00005 0.00000 -0.01086 -0.01087 0.08184 D14 -2.73731 0.00016 0.00000 0.02259 0.02256 -2.71475 D15 0.36846 0.00090 0.00000 0.04252 0.04251 0.41097 D16 -0.03160 -0.00027 0.00000 0.00537 0.00534 -0.02626 D17 3.07418 0.00046 0.00000 0.02530 0.02528 3.09946 D18 1.89146 0.00005 0.00000 0.01293 0.01287 1.90433 D19 -1.28595 0.00079 0.00000 0.03286 0.03282 -1.25313 D20 1.12018 0.00060 0.00000 0.01170 0.01170 1.13188 D21 -0.99096 0.00000 0.00000 0.00815 0.00813 -0.98283 D22 -3.04765 0.00049 0.00000 0.00904 0.00899 -3.03866 D23 -1.11911 0.00090 0.00000 0.01460 0.01461 -1.10450 D24 3.05293 0.00031 0.00000 0.01104 0.01105 3.06398 D25 0.99624 0.00079 0.00000 0.01193 0.01191 1.00815 D26 -3.04858 0.00100 0.00000 0.01128 0.01124 -3.03734 D27 1.12346 0.00040 0.00000 0.00773 0.00767 1.13114 D28 -0.93322 0.00089 0.00000 0.00862 0.00853 -0.92469 D29 -0.01294 0.00024 0.00000 -0.00152 -0.00155 -0.01449 D30 -3.13223 -0.00023 0.00000 -0.03100 -0.03103 3.11992 D31 2.67177 -0.00019 0.00000 -0.01161 -0.01162 2.66014 D32 -0.44753 -0.00066 0.00000 -0.04109 -0.04111 -0.48863 D33 -1.97494 -0.00004 0.00000 -0.00279 -0.00279 -1.97773 D34 1.18895 -0.00051 0.00000 -0.03227 -0.03227 1.15668 D35 0.95911 -0.00076 0.00000 0.00367 0.00363 0.96274 D36 3.07545 -0.00013 0.00000 0.00654 0.00653 3.08198 D37 -1.14660 -0.00066 0.00000 0.00358 0.00353 -1.14306 D38 -1.26926 -0.00039 0.00000 0.00684 0.00682 -1.26244 D39 0.84708 0.00023 0.00000 0.00971 0.00972 0.85680 D40 2.90822 -0.00030 0.00000 0.00675 0.00672 2.91495 D41 2.90897 -0.00088 0.00000 0.00417 0.00413 2.91310 D42 -1.25787 -0.00026 0.00000 0.00705 0.00703 -1.25084 D43 0.80327 -0.00079 0.00000 0.00408 0.00403 0.80730 D44 1.61433 -0.00014 0.00000 -0.01640 -0.01631 1.59802 D45 -1.55067 0.00035 0.00000 0.01455 0.01464 -1.53603 D46 -1.45292 0.00008 0.00000 -0.01290 -0.01273 -1.46566 D47 1.72638 -0.00070 0.00000 -0.03390 -0.03374 1.69264 D48 0.68588 0.00076 0.00000 0.05025 0.05017 0.73605 D49 -0.98986 -0.00037 0.00000 0.00463 0.00474 -0.98512 D50 -1.19474 0.00052 0.00000 0.00637 0.00646 -1.18828 D51 1.78842 0.00000 0.00000 -0.00914 -0.00908 1.77934 D52 -2.94016 0.00031 0.00000 0.00238 0.00238 -2.93779 D53 0.04299 -0.00021 0.00000 -0.01313 -0.01316 0.02984 D54 0.59208 0.00078 0.00000 0.00853 0.00849 0.60057 D55 -2.70794 0.00026 0.00000 -0.00698 -0.00704 -2.71499 D56 -1.09260 0.00070 0.00000 0.02691 0.02699 -1.06561 D57 -3.09540 0.00058 0.00000 0.02348 0.02350 -3.07190 D58 1.10463 -0.00008 0.00000 0.01337 0.01341 1.11804 D59 -2.82119 0.00066 0.00000 0.02288 0.02295 -2.79824 D60 1.45920 0.00054 0.00000 0.01944 0.01945 1.47865 D61 -0.62396 -0.00012 0.00000 0.00934 0.00936 -0.61459 D62 0.69503 0.00085 0.00000 0.02765 0.02767 0.72270 D63 -1.30777 0.00072 0.00000 0.02422 0.02418 -1.28359 D64 2.89226 0.00007 0.00000 0.01411 0.01409 2.90635 D65 0.02181 -0.00002 0.00000 -0.00625 -0.00628 0.01554 D66 2.99509 -0.00045 0.00000 -0.02022 -0.02025 2.97483 D67 -2.96197 0.00046 0.00000 0.00911 0.00910 -2.95287 D68 0.01131 0.00003 0.00000 -0.00486 -0.00488 0.00643 D69 1.20156 -0.00055 0.00000 -0.00282 -0.00289 1.19867 D70 2.94240 -0.00035 0.00000 -0.00077 -0.00080 2.94160 D71 -0.58169 -0.00071 0.00000 -0.00957 -0.00959 -0.59129 D72 -1.77134 -0.00007 0.00000 0.01131 0.01126 -1.76008 D73 -0.03050 0.00013 0.00000 0.01336 0.01335 -0.01715 D74 2.72859 -0.00023 0.00000 0.00456 0.00456 2.73315 D75 -1.20495 0.00032 0.00000 0.01458 0.01453 -1.19042 D76 0.98571 -0.00052 0.00000 0.00024 0.00013 0.98584 D77 2.98611 -0.00036 0.00000 0.00711 0.00706 2.99317 D78 0.50298 0.00033 0.00000 0.02148 0.02144 0.52442 D79 2.69364 -0.00050 0.00000 0.00715 0.00704 2.70068 D80 -1.58914 -0.00034 0.00000 0.01401 0.01398 -1.57516 D81 -3.00442 0.00022 0.00000 0.01401 0.01400 -2.99041 D82 -0.81376 -0.00061 0.00000 -0.00032 -0.00040 -0.81415 D83 1.18665 -0.00046 0.00000 0.00654 0.00654 1.19318 D84 0.56112 -0.00085 0.00000 -0.05251 -0.05260 0.50852 D85 2.57336 -0.00078 0.00000 -0.04574 -0.04585 2.52752 D86 -1.65020 -0.00008 0.00000 -0.04571 -0.04563 -1.69583 D87 0.08193 -0.00015 0.00000 -0.02124 -0.02122 0.06071 D88 -2.09107 -0.00025 0.00000 -0.01675 -0.01678 -2.10785 D89 2.16387 -0.00026 0.00000 -0.01741 -0.01740 2.14647 D90 2.25131 0.00008 0.00000 -0.01929 -0.01940 2.23191 D91 0.07831 -0.00002 0.00000 -0.01481 -0.01496 0.06335 D92 -1.94994 -0.00003 0.00000 -0.01547 -0.01558 -1.96551 D93 -1.99133 -0.00002 0.00000 -0.02719 -0.02720 -2.01852 D94 2.11886 -0.00011 0.00000 -0.02270 -0.02276 2.09610 D95 0.09062 -0.00013 0.00000 -0.02336 -0.02338 0.06724 D96 -0.27652 0.00044 0.00000 -0.00239 -0.00236 -0.27889 D97 1.93727 -0.00051 0.00000 -0.01244 -0.01253 1.92474 D98 -2.29223 0.00033 0.00000 -0.00833 -0.00840 -2.30063 Item Value Threshold Converged? Maximum Force 0.008102 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.045776 0.001800 NO RMS Displacement 0.011367 0.001200 NO Predicted change in Energy=-4.247149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.029939 0.127592 0.355211 2 6 0 0.230922 0.715998 -1.052912 3 1 0 -0.169943 1.323919 -1.867229 4 6 0 0.295148 -0.690324 -1.024044 5 1 0 -0.014159 -1.364942 -1.825902 6 6 0 1.424584 -1.052487 -0.124362 7 6 0 1.339346 1.223945 -0.199995 8 8 0 1.910974 -2.099370 0.272716 9 8 0 1.764043 2.330137 0.094078 10 6 0 -1.390712 -1.408211 0.138248 11 6 0 -2.326934 -0.734803 -0.646184 12 6 0 -2.347073 0.656940 -0.595717 13 6 0 -1.417758 1.300936 0.221728 14 1 0 -1.206255 -2.484953 -0.008418 15 1 0 -2.915688 -1.271298 -1.403595 16 1 0 -2.956736 1.229458 -1.309216 17 1 0 -1.270792 2.391774 0.151594 18 6 0 -1.012696 -0.854194 1.468226 19 1 0 -0.029110 -1.287080 1.797550 20 1 0 -1.778748 -1.216412 2.211662 21 6 0 -0.983510 0.670575 1.500685 22 1 0 0.038445 1.043739 1.784660 23 1 0 -1.682842 1.029979 2.308012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359130 0.000000 3 H 3.348121 1.092416 0.000000 4 C 2.362378 1.408084 2.232587 0.000000 5 H 3.341145 2.233359 2.693687 1.092592 0.000000 6 C 1.410330 2.326923 3.350731 1.488695 2.250077 7 C 1.409668 1.487979 2.251136 2.331058 3.343335 8 O 2.231662 3.536405 4.541859 2.505571 2.941041 9 O 2.233852 2.504294 2.932491 3.539920 4.527906 10 C 3.755878 2.925889 3.602326 2.169887 2.398887 11 C 4.552896 2.968650 3.222095 2.649542 2.671655 12 C 4.510289 2.618888 2.607968 2.996651 3.323229 13 C 3.644334 2.164487 2.433374 2.907080 3.642771 14 H 4.174993 3.660947 4.363098 2.550765 2.445152 15 H 5.432266 3.738112 3.806471 3.284975 2.933596 16 H 5.371345 3.238904 2.843680 3.787035 3.956846 17 H 4.007843 2.552294 2.535316 3.651523 4.427475 18 C 3.385311 3.219973 4.071813 2.819347 3.479831 19 H 2.884670 3.493575 4.501971 2.902181 3.624319 20 H 4.445093 4.293067 5.067433 3.879124 4.408828 21 C 3.269223 2.828033 3.525847 3.140266 4.018601 22 H 2.617001 2.862914 3.668544 3.310844 4.340584 23 H 4.290976 3.880320 4.450606 4.239633 5.060573 6 7 8 9 10 6 C 0.000000 7 C 2.279282 0.000000 8 O 1.220742 3.405090 0.000000 9 O 3.406624 1.220863 4.435541 0.000000 10 C 2.849806 3.807344 3.375932 4.891797 0.000000 11 C 3.800934 4.180596 4.546018 5.165069 1.394748 12 C 4.167698 3.750703 5.146104 4.491846 2.391272 13 C 3.706384 2.790233 4.758690 3.346552 2.710568 14 H 2.997785 4.502522 3.153542 5.658468 1.102228 15 H 4.530151 5.077421 5.176136 6.092064 2.172919 16 H 5.080070 4.436972 6.105588 5.046433 3.391884 17 H 4.382252 2.881016 5.505332 3.036005 3.801901 18 C 2.918217 3.554394 3.395225 4.442805 1.489521 19 H 2.421158 3.488280 2.597857 4.381948 2.149864 20 H 3.968024 4.636155 4.260654 5.441832 2.118113 21 C 3.377667 2.931585 4.190291 3.504531 2.518610 22 H 3.155932 2.379846 3.958721 2.736891 3.281040 23 H 4.461973 3.932091 5.181772 4.298015 3.276886 11 12 13 14 15 11 C 0.000000 12 C 1.392804 0.000000 13 C 2.392510 1.395196 0.000000 14 H 2.173865 3.393800 3.798769 0.000000 15 H 1.099149 2.166585 3.391438 2.518260 0.000000 16 H 2.166699 1.099338 2.171946 4.307331 2.502873 17 H 3.395199 2.174053 1.102927 4.879778 4.306088 18 C 2.492429 2.885126 2.522383 2.208465 3.470261 19 H 3.399535 3.857446 3.333074 2.466189 4.310442 20 H 2.949532 3.422546 3.229116 2.620248 3.790215 21 C 2.896363 2.500879 1.490523 3.504905 3.992371 22 H 3.829783 3.392125 2.151613 4.149226 4.924558 23 H 3.500940 3.002000 2.120441 4.236476 4.537820 16 17 18 19 20 16 H 0.000000 17 H 2.515423 0.000000 18 C 3.979331 3.512327 0.000000 19 H 4.955396 4.217216 1.123960 0.000000 20 H 4.445955 4.185798 1.127269 1.799365 0.000000 21 C 3.478723 2.205699 1.525393 2.198049 2.167627 22 H 4.310182 2.489620 2.192528 2.331833 2.931349 23 H 3.840174 2.583488 2.168973 2.892086 2.250501 21 22 23 21 C 0.000000 22 H 1.124405 0.000000 23 H 1.126948 1.799144 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 8 0 -2.072805 0.073234 0.264695 2 6 0 -0.311997 -0.733110 -1.082472 3 1 0 0.046570 -1.412447 -1.859197 4 6 0 -0.258016 0.673339 -1.123557 5 1 0 0.117091 1.278711 -1.952156 6 6 0 -1.364271 1.173144 -0.261811 7 6 0 -1.469943 -1.103381 -0.224485 8 8 0 -1.765832 2.275554 0.075311 9 8 0 -1.989907 -2.154135 0.116192 10 6 0 1.467421 1.305518 0.030405 11 6 0 2.353513 0.517847 -0.704263 12 6 0 2.255828 -0.866434 -0.585405 13 6 0 1.265342 -1.388828 0.246829 14 1 0 1.376096 2.385172 -0.171871 15 1 0 2.994868 0.964672 -1.477012 16 1 0 2.824138 -1.522894 -1.259667 17 1 0 1.028004 -2.465746 0.227709 18 6 0 1.027315 0.852409 1.379357 19 1 0 0.079554 1.381812 1.670502 20 1 0 1.811655 1.186315 2.116956 21 6 0 0.869518 -0.661054 1.485913 22 1 0 -0.183728 -0.932948 1.770577 23 1 0 1.525847 -1.036572 2.321515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226757 0.8853617 0.6778684 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 471.0090568116 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002719 0.000015 -0.002496 Ang= -0.42 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) = -0.500425295340E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000722045 -0.000046166 -0.000364879 2 6 -0.000114403 0.002150622 0.000490927 3 1 0.000590329 0.000188868 -0.000265063 4 6 0.000171099 -0.002006722 -0.000149694 5 1 0.000493208 0.000040460 -0.000349397 6 6 0.000649599 -0.000384629 0.000414722 7 6 0.001878556 0.000365827 -0.001068541 8 8 0.000008825 -0.000160389 -0.000793617 9 8 -0.000857430 -0.000514181 0.000110613 10 6 0.000553722 0.000395399 0.000168660 11 6 0.000543963 -0.004259264 -0.000084355 12 6 0.000507628 0.004233891 0.000458616 13 6 0.000117408 -0.000009211 -0.000052575 14 1 -0.000639429 -0.000003401 0.000446563 15 1 -0.000388099 -0.000396300 0.000008146 16 1 -0.000513380 0.000365942 0.000144210 17 1 -0.000446831 -0.000252217 0.000096263 18 6 -0.001285602 0.001216711 0.000328093 19 1 0.000201529 0.002079107 0.000305732 20 1 0.000365190 -0.000162587 -0.000256148 21 6 -0.001099831 -0.001376726 0.000345269 22 1 -0.000264594 -0.001402456 0.000443810 23 1 0.000250589 -0.000062579 -0.000377355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259264 RMS 0.001008608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877876 RMS 0.000473046 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 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08200 -0.00042 0.00518 0.00578 0.00988 Eigenvalues --- 0.01041 0.01266 0.01492 0.02021 0.02363 Eigenvalues --- 0.02494 0.02647 0.02910 0.03243 0.03511 Eigenvalues --- 0.03621 0.03668 0.03882 0.04809 0.05185 Eigenvalues --- 0.05513 0.06605 0.06806 0.06949 0.07198 Eigenvalues --- 0.07364 0.08032 0.08401 0.09184 0.09540 Eigenvalues --- 0.10341 0.12024 0.12204 0.14398 0.15662 Eigenvalues --- 0.15925 0.18277 0.18755 0.19268 0.20455 Eigenvalues --- 0.22664 0.23480 0.24916 0.27583 0.29603 Eigenvalues --- 0.29907 0.31015 0.32303 0.32779 0.35179 Eigenvalues --- 0.35825 0.35881 0.35885 0.36021 0.36272 Eigenvalues --- 0.36431 0.37070 0.37891 0.53124 0.56765 Eigenvalues --- 0.61203 1.01185 1.039681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.49013 0.47945 -0.17063 0.16603 0.16335 D8 D6 D15 D60 D54 1 -0.15199 0.14408 -0.13831 0.13527 -0.13476 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04523 -0.00244 0.00028 -0.08200 2 R2 0.04275 -0.00491 -0.00130 -0.00042 3 R3 -0.00260 -0.00198 0.00005 0.00518 4 R4 0.02448 -0.10373 -0.00005 0.00578 5 R5 0.00587 -0.01083 0.00000 0.00988 6 R6 -0.33751 0.47945 0.00000 0.01041 7 R7 -0.00263 -0.00248 -0.00006 0.01266 8 R8 0.00821 -0.01277 -0.00017 0.01492 9 R9 -0.36621 0.49013 -0.00024 0.02021 10 R10 -0.00547 -0.00642 -0.00060 0.02363 11 R11 0.00001 -0.00699 0.00064 0.02494 12 R12 0.31208 -0.03031 0.00018 0.02647 13 R13 0.24858 0.03311 0.00005 0.02910 14 R14 0.04170 -0.08128 0.00056 0.03243 15 R15 -0.00506 -0.00225 -0.00001 0.03511 16 R16 0.01099 -0.00142 0.00015 0.03621 17 R17 -0.23297 0.16335 -0.00009 0.03668 18 R18 -0.00629 0.00964 0.00052 0.03882 19 R19 0.04200 -0.07953 0.00069 0.04809 20 R20 -0.00633 0.00964 -0.00021 0.05185 21 R21 -0.00522 -0.00384 -0.00036 0.05513 22 R22 0.01678 -0.00201 0.00011 0.06605 23 R23 -0.01209 0.00906 -0.00008 0.06806 24 R24 -0.01034 0.01465 0.00007 0.06949 25 R25 -0.15783 0.09422 -0.00015 0.07198 26 R26 -0.01416 0.01029 -0.00012 0.07364 27 R27 -0.01027 0.01466 0.00134 0.08032 28 A1 0.04757 -0.01847 -0.00045 0.08401 29 A2 0.02647 0.05360 0.00106 0.09184 30 A3 -0.11060 0.00345 0.00067 0.09540 31 A4 0.00351 -0.09103 -0.00091 0.10341 32 A5 0.02453 0.01345 0.00020 0.12024 33 A6 0.04312 -0.00136 -0.00030 0.12204 34 A7 0.06954 -0.04982 0.00011 0.14398 35 A8 0.02255 0.05000 0.00006 0.15662 36 A9 0.01908 0.01474 -0.00010 0.15925 37 A10 0.00760 0.00575 -0.00032 0.18277 38 A11 -0.10250 0.00882 -0.00021 0.18755 39 A12 0.02694 -0.10316 0.00009 0.19268 40 A13 0.07980 -0.04389 -0.00014 0.20455 41 A14 -0.04491 -0.00514 -0.00255 0.22664 42 A15 0.05339 -0.02083 0.00008 0.23480 43 A16 -0.00890 0.02588 -0.00160 0.24916 44 A17 -0.04780 -0.00399 -0.00003 0.27583 45 A18 0.05888 -0.02003 -0.00001 0.29603 46 A19 -0.01011 0.02384 0.00017 0.29907 47 A20 -0.08533 0.06439 0.00345 0.31015 48 A21 -0.04789 0.04143 -0.00065 0.32303 49 A22 0.03208 -0.07158 0.00010 0.32779 50 A23 0.03374 -0.03452 0.00016 0.35179 51 A24 0.02317 -0.05818 0.00006 0.35825 52 A25 0.04700 0.03127 0.00042 0.35881 53 A26 -0.11555 0.02296 0.00008 0.35885 54 A27 0.03427 0.00929 0.00008 0.36021 55 A28 0.04332 0.02539 -0.00040 0.36272 56 A29 -0.01678 -0.00443 -0.00047 0.36431 57 A30 -0.02455 -0.02609 0.00002 0.37070 58 A31 0.04367 0.02625 0.00105 0.37891 59 A32 -0.02427 -0.02623 0.00225 0.53124 60 A33 -0.01727 -0.00520 -0.00005 0.56765 61 A34 0.02058 -0.06811 -0.00061 0.61203 62 A35 0.06055 -0.04765 -0.00105 1.01185 63 A36 0.00960 -0.05068 -0.00119 1.03968 64 A37 0.04939 0.02941 0.000001000.00000 65 A38 -0.12105 0.02048 0.000001000.00000 66 A39 0.03726 0.01337 0.000001000.00000 67 A40 0.00150 -0.00413 0.000001000.00000 68 A41 -0.00021 -0.02561 0.000001000.00000 69 A42 0.02748 0.02527 0.000001000.00000 70 A43 0.00234 -0.00809 0.000001000.00000 71 A44 -0.03192 0.00578 0.000001000.00000 72 A45 0.00042 0.00347 0.000001000.00000 73 A46 -0.07017 0.04937 0.000001000.00000 74 A47 0.03289 0.01924 0.000001000.00000 75 A48 0.00456 -0.00529 0.000001000.00000 76 A49 -0.00499 -0.02315 0.000001000.00000 77 A50 -0.03957 0.01065 0.000001000.00000 78 A51 0.00015 0.00333 0.000001000.00000 79 A52 0.00639 -0.00760 0.000001000.00000 80 A53 -0.08599 0.04254 0.000001000.00000 81 D1 -0.14852 0.04514 0.000001000.00000 82 D2 -0.08654 0.05693 0.000001000.00000 83 D3 0.14577 -0.04734 0.000001000.00000 84 D4 0.08180 -0.03591 0.000001000.00000 85 D5 -0.00629 -0.00514 0.000001000.00000 86 D6 -0.16038 0.14408 0.000001000.00000 87 D7 -0.05870 0.10323 0.000001000.00000 88 D8 0.15125 -0.15199 0.000001000.00000 89 D9 -0.00284 -0.00278 0.000001000.00000 90 D10 0.09883 -0.04363 0.000001000.00000 91 D11 0.04675 -0.10104 0.000001000.00000 92 D12 -0.10734 0.04818 0.000001000.00000 93 D13 -0.00567 0.00733 0.000001000.00000 94 D14 0.01736 -0.12326 0.000001000.00000 95 D15 0.09918 -0.13831 0.000001000.00000 96 D16 -0.08723 0.03075 0.000001000.00000 97 D17 -0.00541 0.01570 0.000001000.00000 98 D18 -0.00759 0.01379 0.000001000.00000 99 D19 0.07423 -0.00126 0.000001000.00000 100 D20 0.11400 0.01243 0.000001000.00000 101 D21 0.05285 0.00023 0.000001000.00000 102 D22 -0.00411 0.01079 0.000001000.00000 103 D23 0.07328 -0.00882 0.000001000.00000 104 D24 0.01213 -0.02102 0.000001000.00000 105 D25 -0.04483 -0.01046 0.000001000.00000 106 D26 0.00900 -0.00405 0.000001000.00000 107 D27 -0.05214 -0.01625 0.000001000.00000 108 D28 -0.10910 -0.00569 0.000001000.00000 109 D29 0.09374 -0.02602 0.000001000.00000 110 D30 0.01505 -0.04130 0.000001000.00000 111 D31 -0.00960 0.12733 0.000001000.00000 112 D32 -0.08829 0.11205 0.000001000.00000 113 D33 0.04674 -0.01935 0.000001000.00000 114 D34 -0.03195 -0.03463 0.000001000.00000 115 D35 -0.05225 -0.01058 0.000001000.00000 116 D36 0.00633 0.00326 0.000001000.00000 117 D37 0.05537 -0.00863 0.000001000.00000 118 D38 -0.08823 -0.02598 0.000001000.00000 119 D39 -0.02965 -0.01214 0.000001000.00000 120 D40 0.01939 -0.02403 0.000001000.00000 121 D41 0.00489 -0.01093 0.000001000.00000 122 D42 0.06347 0.00291 0.000001000.00000 123 D43 0.11251 -0.00898 0.000001000.00000 124 D44 -0.05600 0.00457 0.000001000.00000 125 D45 0.02692 0.02055 0.000001000.00000 126 D46 0.01935 -0.00212 0.000001000.00000 127 D47 -0.06603 0.01358 0.000001000.00000 128 D48 0.09606 -0.03318 0.000001000.00000 129 D49 -0.04334 0.00390 0.000001000.00000 130 D50 0.04368 -0.02882 0.000001000.00000 131 D51 0.05428 -0.06468 0.000001000.00000 132 D52 -0.02349 0.05025 0.000001000.00000 133 D53 -0.01289 0.01438 0.000001000.00000 134 D54 0.06802 -0.13476 0.000001000.00000 135 D55 0.07863 -0.17063 0.000001000.00000 136 D56 -0.01104 -0.00366 0.000001000.00000 137 D57 -0.01445 0.02193 0.000001000.00000 138 D58 -0.03150 0.01959 0.000001000.00000 139 D59 -0.03328 0.10967 0.000001000.00000 140 D60 -0.03669 0.13527 0.000001000.00000 141 D61 -0.05374 0.13292 0.000001000.00000 142 D62 0.04940 -0.07192 0.000001000.00000 143 D63 0.04599 -0.04632 0.000001000.00000 144 D64 0.02894 -0.04867 0.000001000.00000 145 D65 0.00017 0.00106 0.000001000.00000 146 D66 0.01152 -0.03120 0.000001000.00000 147 D67 -0.01116 0.03455 0.000001000.00000 148 D68 0.00019 0.00229 0.000001000.00000 149 D69 -0.06880 0.03461 0.000001000.00000 150 D70 0.02141 -0.05820 0.000001000.00000 151 D71 -0.07211 0.13140 0.000001000.00000 152 D72 -0.07945 0.06924 0.000001000.00000 153 D73 0.01076 -0.02357 0.000001000.00000 154 D74 -0.08276 0.16603 0.000001000.00000 155 D75 0.06622 -0.01732 0.000001000.00000 156 D76 0.04200 0.00689 0.000001000.00000 157 D77 0.04917 -0.01747 0.000001000.00000 158 D78 0.06529 -0.12366 0.000001000.00000 159 D79 0.04106 -0.09945 0.000001000.00000 160 D80 0.04823 -0.12381 0.000001000.00000 161 D81 -0.01910 0.06057 0.000001000.00000 162 D82 -0.04333 0.08478 0.000001000.00000 163 D83 -0.03616 0.06042 0.000001000.00000 164 D84 -0.10244 0.08741 0.000001000.00000 165 D85 -0.10068 0.05094 0.000001000.00000 166 D86 -0.11584 0.05339 0.000001000.00000 167 D87 -0.00584 -0.00443 0.000001000.00000 168 D88 -0.00567 -0.02029 0.000001000.00000 169 D89 0.00892 -0.01910 0.000001000.00000 170 D90 -0.00796 0.01399 0.000001000.00000 171 D91 -0.00779 -0.00188 0.000001000.00000 172 D92 0.00680 -0.00068 0.000001000.00000 173 D93 -0.02308 0.00954 0.000001000.00000 174 D94 -0.02292 -0.00632 0.000001000.00000 175 D95 -0.00833 -0.00513 0.000001000.00000 176 D96 0.03157 -0.06537 0.000001000.00000 177 D97 0.04867 -0.03661 0.000001000.00000 178 D98 0.03170 -0.03144 0.000001000.00000 RFO step: Lambda0=9.876497815D-07 Lambda=-1.62444753D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06620579 RMS(Int)= 0.00781115 Iteration 2 RMS(Cart)= 0.00763755 RMS(Int)= 0.00204356 Iteration 3 RMS(Cart)= 0.00008660 RMS(Int)= 0.00204116 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00204116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66514 -0.00045 0.00000 -0.00268 -0.00242 2.66272 R2 2.66389 -0.00040 0.00000 -0.00294 -0.00388 2.66000 R3 2.06437 0.00009 0.00000 0.00452 0.00452 2.06888 R4 2.66089 0.00204 0.00000 0.06009 0.05925 2.72014 R5 2.81187 -0.00030 0.00000 0.00281 0.00349 2.81537 R6 4.09029 0.00089 0.00000 0.03162 0.03219 4.12247 R7 2.06470 0.00009 0.00000 0.00412 0.00412 2.06882 R8 2.81323 -0.00012 0.00000 -0.00029 0.00093 2.81416 R9 4.10049 0.00084 0.00000 0.02086 0.01872 4.11922 R10 2.30687 -0.00075 0.00000 -0.00116 -0.00113 2.30574 R11 2.30710 -0.00115 0.00000 -0.00081 -0.00036 2.30674 R12 4.90924 0.00080 0.00000 -0.06649 -0.06315 4.84609 R13 5.17197 0.00061 0.00000 0.07266 0.07086 5.24283 R14 2.63569 -0.00048 0.00000 -0.01455 -0.01438 2.62131 R15 2.08291 -0.00016 0.00000 -0.00119 -0.00119 2.08172 R16 2.81479 -0.00008 0.00000 -0.00992 -0.01293 2.80185 R17 2.63202 0.00388 0.00000 0.04254 0.04381 2.67582 R18 2.07709 0.00040 0.00000 0.00387 0.00387 2.08096 R19 2.63654 -0.00064 0.00000 -0.01955 -0.01852 2.61802 R20 2.07745 0.00038 0.00000 0.00337 0.00337 2.08082 R21 2.08423 -0.00032 0.00000 -0.00389 -0.00389 2.08034 R22 2.81668 0.00005 0.00000 -0.00900 -0.00874 2.80794 R23 2.12398 -0.00005 0.00000 0.00168 0.00270 2.12667 R24 2.13023 -0.00036 0.00000 -0.00143 -0.00143 2.12880 R25 2.88257 -0.00202 0.00000 -0.04948 -0.04943 2.83315 R26 2.12482 -0.00025 0.00000 -0.00409 -0.00585 2.11897 R27 2.12962 -0.00045 0.00000 -0.00248 -0.00248 2.12714 A1 1.88237 0.00057 0.00000 0.01872 0.01847 1.90085 A2 2.19915 0.00039 0.00000 0.01549 0.01501 2.21416 A3 2.10675 -0.00009 0.00000 -0.02204 -0.02191 2.08485 A4 1.57987 0.00014 0.00000 -0.01915 -0.01681 1.56307 A5 1.87047 -0.00038 0.00000 -0.00794 -0.00809 1.86238 A6 1.86771 -0.00019 0.00000 0.00313 0.00112 1.86883 A7 1.70883 0.00021 0.00000 0.04942 0.04940 1.75823 A8 2.20027 0.00029 0.00000 0.01268 0.01278 2.21305 A9 1.86499 -0.00026 0.00000 -0.00513 -0.00542 1.85957 A10 1.88175 -0.00017 0.00000 -0.01155 -0.01215 1.86961 A11 2.10377 -0.00011 0.00000 -0.00370 -0.00270 2.10107 A12 1.53968 0.00029 0.00000 0.00156 0.00188 1.54156 A13 1.75711 0.00002 0.00000 0.00234 0.00091 1.75802 A14 1.90455 -0.00003 0.00000 -0.00268 -0.00363 1.90092 A15 2.02188 -0.00004 0.00000 0.01165 0.00849 2.03037 A16 2.35674 0.00007 0.00000 -0.00947 -0.00886 2.34788 A17 1.90202 0.00011 0.00000 -0.00170 -0.00259 1.89943 A18 2.02573 -0.00004 0.00000 0.00502 0.00527 2.03100 A19 2.35534 -0.00006 0.00000 -0.00318 -0.00259 2.35275 A20 1.18664 -0.00018 0.00000 -0.01644 -0.01975 1.16689 A21 1.05133 0.00016 0.00000 0.08927 0.08525 1.13658 A22 1.63136 0.00039 0.00000 -0.01573 -0.01317 1.61819 A23 1.69300 0.00007 0.00000 0.01393 0.01413 1.70713 A24 1.72951 -0.00009 0.00000 -0.01399 -0.01740 1.71211 A25 2.10499 -0.00015 0.00000 0.00158 0.00218 2.10717 A26 2.08627 -0.00021 0.00000 0.00938 0.00851 2.09478 A27 2.02604 0.00021 0.00000 -0.00473 -0.00438 2.02166 A28 2.06210 -0.00047 0.00000 0.00242 0.00096 2.06306 A29 2.10766 0.00006 0.00000 -0.00138 -0.00081 2.10685 A30 2.10012 0.00045 0.00000 0.00306 0.00365 2.10377 A31 2.06329 -0.00049 0.00000 -0.00336 -0.00412 2.05918 A32 2.10005 0.00043 0.00000 0.00612 0.00609 2.10614 A33 2.10513 0.00010 0.00000 0.00410 0.00407 2.10921 A34 1.60839 0.00044 0.00000 -0.00300 -0.00053 1.60786 A35 1.69949 -0.00001 0.00000 -0.01457 -0.01362 1.68586 A36 1.74071 -0.00012 0.00000 0.01346 0.00858 1.74929 A37 2.10368 -0.00011 0.00000 0.00802 0.00785 2.11153 A38 2.09623 -0.00025 0.00000 -0.01742 -0.01724 2.07899 A39 2.01975 0.00024 0.00000 0.01089 0.01142 2.03116 A40 1.91820 -0.00002 0.00000 0.04000 0.03558 1.95378 A41 1.87223 -0.00014 0.00000 0.00258 0.00321 1.87544 A42 1.97757 0.00058 0.00000 0.01757 0.01601 1.99358 A43 1.85220 0.00018 0.00000 -0.01996 -0.01840 1.83380 A44 1.94122 -0.00050 0.00000 -0.05277 -0.04898 1.89223 A45 1.89670 -0.00010 0.00000 0.01169 0.01116 1.90786 A46 2.21677 0.00004 0.00000 0.01946 0.00386 2.22063 A47 1.98112 0.00065 0.00000 0.01796 0.01414 1.99526 A48 1.91893 0.00010 0.00000 0.01912 0.01830 1.93723 A49 1.87448 -0.00019 0.00000 -0.00774 -0.00485 1.86962 A50 1.93318 -0.00063 0.00000 -0.03657 -0.03389 1.89929 A51 1.89881 -0.00009 0.00000 -0.00251 -0.00214 1.89666 A52 1.85172 0.00015 0.00000 0.00994 0.00874 1.86046 A53 2.18100 -0.00014 0.00000 -0.02878 -0.02994 2.15106 D1 -0.00199 0.00003 0.00000 0.05524 0.05655 0.05455 D2 -3.13794 0.00007 0.00000 0.13024 0.13308 -3.00486 D3 0.01704 0.00001 0.00000 -0.06823 -0.06874 -0.05171 D4 -3.11205 -0.00034 0.00000 -0.07726 -0.07930 3.09183 D5 0.04048 0.00004 0.00000 -0.06514 -0.06579 -0.02531 D6 2.68179 -0.00019 0.00000 -0.05947 -0.05806 2.62373 D7 -1.72519 -0.00035 0.00000 -0.06388 -0.06434 -1.78953 D8 -2.61721 0.00028 0.00000 -0.02707 -0.02744 -2.64466 D9 0.02410 0.00005 0.00000 -0.02139 -0.01972 0.00438 D10 1.90030 -0.00011 0.00000 -0.02580 -0.02600 1.87430 D11 1.84751 0.00026 0.00000 -0.08045 -0.07999 1.76752 D12 -1.79436 0.00003 0.00000 -0.07477 -0.07227 -1.86663 D13 0.08184 -0.00013 0.00000 -0.07918 -0.07855 0.00330 D14 -2.71475 0.00002 0.00000 0.07971 0.07782 -2.63693 D15 0.41097 0.00046 0.00000 0.09126 0.09124 0.50221 D16 -0.02626 -0.00003 0.00000 0.05629 0.05480 0.02854 D17 3.09946 0.00041 0.00000 0.06784 0.06822 -3.11551 D18 1.90433 -0.00026 0.00000 0.07647 0.07291 1.97724 D19 -1.25313 0.00018 0.00000 0.08802 0.08632 -1.16680 D20 1.13188 0.00011 0.00000 0.06786 0.06809 1.19997 D21 -0.98283 0.00015 0.00000 0.06202 0.06183 -0.92100 D22 -3.03866 -0.00007 0.00000 0.05131 0.05154 -2.98711 D23 -1.10450 -0.00032 0.00000 0.05801 0.05828 -1.04622 D24 3.06398 -0.00028 0.00000 0.05216 0.05202 3.11600 D25 1.00815 -0.00050 0.00000 0.04145 0.04174 1.04989 D26 -3.03734 0.00006 0.00000 0.04697 0.04739 -2.98995 D27 1.13114 0.00010 0.00000 0.04113 0.04113 1.17227 D28 -0.92469 -0.00012 0.00000 0.03042 0.03085 -0.89384 D29 -0.01449 -0.00005 0.00000 -0.02000 -0.02142 -0.03590 D30 3.11992 -0.00010 0.00000 -0.11540 -0.11760 3.00232 D31 2.66014 -0.00012 0.00000 -0.00901 -0.00887 2.65127 D32 -0.48863 -0.00017 0.00000 -0.10441 -0.10505 -0.59369 D33 -1.97773 0.00021 0.00000 -0.00660 -0.00673 -1.98446 D34 1.15668 0.00016 0.00000 -0.10200 -0.10291 1.05376 D35 0.96274 0.00047 0.00000 0.07190 0.07106 1.03380 D36 3.08198 0.00041 0.00000 0.07269 0.07286 -3.12834 D37 -1.14306 0.00062 0.00000 0.06809 0.06776 -1.07531 D38 -1.26244 0.00008 0.00000 0.06013 0.05921 -1.20323 D39 0.85680 0.00002 0.00000 0.06092 0.06100 0.91781 D40 2.91495 0.00023 0.00000 0.05631 0.05590 2.97084 D41 2.91310 0.00014 0.00000 0.06341 0.06152 2.97462 D42 -1.25084 0.00007 0.00000 0.06420 0.06331 -1.18753 D43 0.80730 0.00029 0.00000 0.05960 0.05821 0.86551 D44 1.59802 -0.00025 0.00000 -0.08443 -0.08079 1.51722 D45 -1.53603 -0.00020 0.00000 0.01577 0.02080 -1.51524 D46 -1.46566 0.00022 0.00000 -0.11539 -0.11049 -1.57615 D47 1.69264 -0.00025 0.00000 -0.12750 -0.12460 1.56804 D48 0.73605 0.00053 0.00000 0.26012 0.25945 0.99550 D49 -0.98512 -0.00034 0.00000 0.12944 0.12901 -0.85611 D50 -1.18828 -0.00011 0.00000 -0.00537 -0.00395 -1.19224 D51 1.77934 0.00019 0.00000 0.02158 0.02308 1.80242 D52 -2.93779 -0.00040 0.00000 -0.01235 -0.01283 -2.95062 D53 0.02984 -0.00011 0.00000 0.01459 0.01420 0.04404 D54 0.60057 -0.00003 0.00000 -0.02925 -0.03059 0.56998 D55 -2.71499 0.00027 0.00000 -0.00230 -0.00356 -2.71855 D56 -1.06561 0.00033 0.00000 0.12080 0.12181 -0.94380 D57 -3.07190 0.00021 0.00000 0.12250 0.12332 -2.94858 D58 1.11804 0.00008 0.00000 0.09551 0.09702 1.21506 D59 -2.79824 -0.00001 0.00000 0.14533 0.14573 -2.65250 D60 1.47865 -0.00013 0.00000 0.14703 0.14724 1.62590 D61 -0.61459 -0.00026 0.00000 0.12005 0.12095 -0.49365 D62 0.72270 0.00042 0.00000 0.12796 0.12754 0.85024 D63 -1.28359 0.00030 0.00000 0.12966 0.12905 -1.15455 D64 2.90635 0.00017 0.00000 0.10268 0.10275 3.00910 D65 0.01554 0.00000 0.00000 -0.03815 -0.03794 -0.02241 D66 2.97483 0.00028 0.00000 0.00439 0.00443 2.97927 D67 -2.95287 -0.00025 0.00000 -0.06451 -0.06447 -3.01734 D68 0.00643 0.00003 0.00000 -0.02198 -0.02209 -0.01566 D69 1.19867 0.00008 0.00000 0.02479 0.02232 1.22099 D70 2.94160 0.00032 0.00000 0.00707 0.00710 2.94870 D71 -0.59129 0.00000 0.00000 0.01380 0.01554 -0.57575 D72 -1.76008 -0.00023 0.00000 -0.01809 -0.02035 -1.78043 D73 -0.01715 0.00000 0.00000 -0.03581 -0.03557 -0.05272 D74 2.73315 -0.00031 0.00000 -0.02908 -0.02713 2.70602 D75 -1.19042 -0.00001 0.00000 0.08790 0.08694 -1.10349 D76 0.98584 -0.00029 0.00000 0.06791 0.06702 1.05285 D77 2.99317 -0.00017 0.00000 0.08529 0.08424 3.07741 D78 0.52442 0.00037 0.00000 0.08808 0.08697 0.61139 D79 2.70068 0.00009 0.00000 0.06810 0.06705 2.76773 D80 -1.57516 0.00021 0.00000 0.08547 0.08427 -1.49089 D81 -2.99041 0.00000 0.00000 0.09427 0.09463 -2.89579 D82 -0.81415 -0.00028 0.00000 0.07428 0.07471 -0.73944 D83 1.19318 -0.00016 0.00000 0.09166 0.09193 1.28512 D84 0.50852 -0.00037 0.00000 -0.25220 -0.25263 0.25589 D85 2.52752 -0.00045 0.00000 -0.24018 -0.24148 2.28603 D86 -1.69583 -0.00073 0.00000 -0.26620 -0.26304 -1.95888 D87 0.06071 -0.00003 0.00000 -0.14037 -0.14188 -0.08117 D88 -2.10785 -0.00015 0.00000 -0.15061 -0.14994 -2.25779 D89 2.14647 0.00008 0.00000 -0.14045 -0.14047 2.00600 D90 2.23191 -0.00001 0.00000 -0.11526 -0.12146 2.11045 D91 0.06335 -0.00013 0.00000 -0.12549 -0.12952 -0.06617 D92 -1.96551 0.00010 0.00000 -0.11533 -0.12005 -2.08557 D93 -2.01852 -0.00014 0.00000 -0.16259 -0.16420 -2.18273 D94 2.09610 -0.00026 0.00000 -0.17283 -0.17226 1.92384 D95 0.06724 -0.00003 0.00000 -0.16267 -0.16279 -0.09556 D96 -0.27889 0.00004 0.00000 -0.13259 -0.13101 -0.40990 D97 1.92474 0.00049 0.00000 -0.12190 -0.12428 1.80047 D98 -2.30063 0.00014 0.00000 -0.13839 -0.13948 -2.44011 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.347695 0.001800 NO RMS Displacement 0.068554 0.001200 NO Predicted change in Energy=-1.678831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.091019 0.048203 0.271472 2 6 0 0.251050 0.738577 -1.029505 3 1 0 -0.112716 1.398080 -1.824067 4 6 0 0.286443 -0.700276 -1.050188 5 1 0 -0.065575 -1.353400 -1.855200 6 6 0 1.437509 -1.108464 -0.198066 7 6 0 1.384431 1.182565 -0.170490 8 8 0 1.850544 -2.174340 0.228626 9 8 0 1.805390 2.264480 0.206734 10 6 0 -1.384284 -1.400754 0.162046 11 6 0 -2.318502 -0.753985 -0.633617 12 6 0 -2.343041 0.661729 -0.620724 13 6 0 -1.448898 1.319827 0.207973 14 1 0 -1.204832 -2.482223 0.053671 15 1 0 -2.926274 -1.317539 -1.358636 16 1 0 -2.958007 1.219483 -1.344046 17 1 0 -1.297330 2.407291 0.128217 18 6 0 -0.969684 -0.803351 1.454156 19 1 0 0.076847 -1.103087 1.739509 20 1 0 -1.628706 -1.241444 2.255901 21 6 0 -1.062689 0.692346 1.498323 22 1 0 -0.088312 1.104577 1.869789 23 1 0 -1.843939 0.982625 2.254919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356830 0.000000 3 H 3.327146 1.094805 0.000000 4 C 2.358708 1.439437 2.271853 0.000000 5 H 3.337382 2.271209 2.752060 1.094774 0.000000 6 C 1.409050 2.347454 3.365983 1.489189 2.250633 7 C 1.407613 1.489827 2.241029 2.350433 3.372222 8 O 2.235926 3.553360 4.564004 2.500929 2.947505 9 O 2.235544 2.504524 2.924711 3.560454 4.565209 10 C 3.766854 2.944630 3.659918 2.179795 2.410501 11 C 4.572371 2.997843 3.303642 2.638590 2.631966 12 C 4.564353 2.627226 2.639053 2.992271 3.282001 13 C 3.761924 2.181519 2.433248 2.945368 3.649165 14 H 4.160905 3.696812 4.446951 2.572497 2.493178 15 H 5.449380 3.798858 3.937934 3.285986 2.903698 16 H 5.429039 3.260100 2.891021 3.781308 3.904763 17 H 4.131190 2.553900 2.496644 3.681569 4.426507 18 C 3.389954 3.168013 4.040723 2.803608 3.474450 19 H 2.745449 3.330092 4.357849 2.826410 3.606226 20 H 4.408799 4.271751 5.090330 3.858871 4.399666 21 C 3.444700 2.849203 3.526866 3.202258 4.052829 22 H 2.901728 2.941943 3.705578 3.453144 4.462926 23 H 4.504564 3.903329 4.450603 4.277197 5.051006 6 7 8 9 10 6 C 0.000000 7 C 2.291810 0.000000 8 O 1.220146 3.412531 0.000000 9 O 3.417009 1.220674 4.439104 0.000000 10 C 2.859656 3.801302 3.326708 4.859008 0.000000 11 C 3.797761 4.204334 4.487964 5.179171 1.387139 12 C 4.195806 3.790518 5.133307 4.523603 2.405364 13 C 3.793786 2.861787 4.805825 3.388623 2.721735 14 H 2.988738 4.492794 3.075829 5.622816 1.101601 15 H 4.520314 5.122927 5.106026 6.137580 2.167286 16 H 5.104231 4.498374 6.092086 5.117313 3.407427 17 H 4.466133 2.963279 5.559725 3.106997 3.809188 18 C 2.935560 3.482125 3.366782 4.320727 1.482678 19 H 2.367620 3.253011 2.564440 4.083842 2.170691 20 H 3.929544 4.565324 4.133439 5.318233 2.114085 21 C 3.517335 3.002273 4.279830 3.516488 2.504022 22 H 3.391417 2.517497 4.147756 2.774389 3.297364 23 H 4.599749 4.042889 5.265121 4.376735 3.204980 11 12 13 14 15 11 C 0.000000 12 C 1.415985 0.000000 13 C 2.401079 1.385397 0.000000 14 H 2.167818 3.410977 3.812999 0.000000 15 H 1.101196 2.191387 3.404791 2.512859 0.000000 16 H 2.192772 1.101121 2.167082 4.327801 2.537262 17 H 3.408350 2.168275 1.100870 4.890958 4.328805 18 C 2.486070 2.887507 2.508087 2.198924 3.464741 19 H 3.389882 3.813284 3.247154 2.527205 4.320096 20 H 3.010441 3.522402 3.284273 2.563010 3.841140 21 C 2.866026 2.476004 1.485897 3.490718 3.959141 22 H 3.833411 3.388594 2.158508 4.172534 4.933903 23 H 3.403625 2.936222 2.111811 4.154410 4.418142 16 17 18 19 20 16 H 0.000000 17 H 2.517201 0.000000 18 C 3.984373 3.489082 0.000000 19 H 4.910498 4.099681 1.125387 0.000000 20 H 4.558819 4.236758 1.126513 1.787376 0.000000 21 C 3.456756 2.207551 1.499236 2.140162 2.152636 22 H 4.310115 2.488344 2.142372 2.217664 2.832969 23 H 3.774890 2.617502 2.143654 2.881885 2.234460 21 22 23 21 C 0.000000 22 H 1.121308 0.000000 23 H 1.125634 1.801506 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 8 0 -2.125593 0.031686 0.200556 2 6 0 -0.304895 -0.735921 -1.084157 3 1 0 0.038489 -1.413055 -1.872938 4 6 0 -0.284490 0.703101 -1.112093 5 1 0 0.097978 1.337996 -1.917796 6 6 0 -1.424676 1.159820 -0.270031 7 6 0 -1.460405 -1.131378 -0.230930 8 8 0 -1.799080 2.243033 0.148570 9 8 0 -1.925433 -2.194272 0.148608 10 6 0 1.403797 1.344733 0.108359 11 6 0 2.317694 0.658281 -0.677598 12 6 0 2.287390 -0.757239 -0.657640 13 6 0 1.362862 -1.376041 0.167984 14 1 0 1.267034 2.431757 -0.006532 15 1 0 2.951712 1.194206 -1.401088 16 1 0 2.885231 -1.342040 -1.373924 17 1 0 1.169907 -2.457234 0.092467 18 6 0 0.957641 0.770436 1.400435 19 1 0 -0.078433 1.111836 1.677006 20 1 0 1.627647 1.186856 2.204622 21 6 0 0.992446 -0.727491 1.452533 22 1 0 0.000358 -1.099862 1.819185 23 1 0 1.756730 -1.043843 2.215973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192897 0.8780511 0.6719565 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 470.1394132112 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.017024 -0.003329 -0.016086 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471063487960E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 8 0.003578491 -0.000750438 0.003832921 2 6 0.003916520 -0.028893363 -0.001411707 3 1 -0.000735099 -0.003397227 0.001340770 4 6 0.002963448 0.030037715 -0.003032594 5 1 0.000785428 0.003352084 0.001004059 6 6 -0.009266959 0.005655604 0.002357181 7 6 -0.003956270 -0.004603604 -0.003352027 8 8 0.004066192 -0.000722539 -0.002874030 9 8 0.000160289 -0.001167283 -0.000246813 10 6 0.001998457 -0.002093162 -0.001150152 11 6 -0.004803902 0.016513315 -0.002676498 12 6 -0.005749978 -0.017913350 -0.003815163 13 6 0.003400389 0.002052905 -0.000068126 14 1 0.000047620 -0.000687030 -0.000245250 15 1 0.001262861 0.002046720 0.000030373 16 1 0.001169792 -0.002176273 -0.000027244 17 1 -0.000436084 0.000953145 0.000557937 18 6 0.002383598 -0.013270749 0.007014001 19 1 0.000168092 -0.003986022 -0.001859331 20 1 -0.001471607 -0.000972750 0.000217219 21 6 -0.000500044 0.013678378 0.003922107 22 1 0.001738845 0.003925160 -0.000454710 23 1 -0.000720080 0.002418763 0.000937078 ------------------------------------------------------------------- Cartesian Forces: Max 0.030037715 RMS 0.006829557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028308329 RMS 0.003283220 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08175 -0.00125 0.00510 0.00619 0.01008 Eigenvalues --- 0.01030 0.01284 0.01410 0.02046 0.02417 Eigenvalues --- 0.02505 0.02656 0.02988 0.03224 0.03547 Eigenvalues --- 0.03579 0.03658 0.03863 0.04824 0.05137 Eigenvalues --- 0.05557 0.06715 0.06831 0.06933 0.07341 Eigenvalues --- 0.07366 0.07958 0.08495 0.09449 0.09702 Eigenvalues --- 0.10403 0.12089 0.12468 0.14443 0.15766 Eigenvalues --- 0.16010 0.18553 0.18755 0.19234 0.20464 Eigenvalues --- 0.23218 0.23541 0.25016 0.27499 0.29650 Eigenvalues --- 0.29887 0.31269 0.32422 0.32770 0.35198 Eigenvalues --- 0.35825 0.35885 0.35897 0.36021 0.36276 Eigenvalues --- 0.36432 0.37070 0.37895 0.53185 0.56782 Eigenvalues --- 0.61157 1.02075 1.030561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.49331 0.47933 -0.17171 0.16410 0.16335 D8 D6 D54 D60 D61 1 -0.15510 0.14348 -0.13707 0.13695 0.13561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04311 -0.00237 0.00280 -0.08175 2 R2 0.04364 -0.00543 0.00171 -0.00125 3 R3 -0.00337 -0.00196 0.00007 0.00510 4 R4 0.01896 -0.10290 0.00086 0.00619 5 R5 0.00749 -0.01042 -0.00024 0.01008 6 R6 -0.34287 0.47933 0.00033 0.01030 7 R7 -0.00336 -0.00249 -0.00059 0.01284 8 R8 0.00949 -0.01466 0.00006 0.01410 9 R9 -0.38216 0.49331 0.00105 0.02046 10 R10 -0.00072 -0.00707 0.00154 0.02417 11 R11 -0.00232 -0.00673 -0.00137 0.02505 12 R12 0.32289 -0.02802 0.00075 0.02656 13 R13 0.23502 0.03256 -0.00220 0.02988 14 R14 0.04407 -0.08095 0.00036 0.03224 15 R15 -0.00529 -0.00216 0.00023 0.03547 16 R16 0.01273 -0.00095 0.00037 0.03579 17 R17 -0.23604 0.16335 -0.00046 0.03658 18 R18 -0.00726 0.00968 -0.00065 0.03863 19 R19 0.04739 -0.08030 -0.00270 0.04824 20 R20 -0.00724 0.00966 0.00013 0.05137 21 R21 -0.00511 -0.00382 -0.00089 0.05557 22 R22 0.01892 -0.00177 -0.00152 0.06715 23 R23 -0.01456 0.00962 0.00141 0.06831 24 R24 -0.01094 0.01464 -0.00016 0.06933 25 R25 -0.14784 0.09376 0.00016 0.07341 26 R26 -0.01448 0.00995 0.00174 0.07366 27 R27 -0.01072 0.01463 -0.00044 0.07958 28 A1 0.05000 -0.01953 0.00015 0.08495 29 A2 0.02110 0.05516 -0.00475 0.09449 30 A3 -0.10758 0.00676 -0.00341 0.09702 31 A4 0.01158 -0.09237 0.00162 0.10403 32 A5 0.02171 0.01390 0.00465 0.12089 33 A6 0.03904 -0.00057 -0.00227 0.12468 34 A7 0.06898 -0.05035 0.00127 0.14443 35 A8 0.01780 0.05047 -0.00043 0.15766 36 A9 0.02431 0.01336 0.00093 0.16010 37 A10 0.01205 0.00562 -0.00014 0.18553 38 A11 -0.10331 0.00815 0.00231 0.18755 39 A12 0.02990 -0.10307 0.00113 0.19234 40 A13 0.07554 -0.04317 -0.00581 0.20464 41 A14 -0.04446 -0.00468 0.02448 0.23218 42 A15 0.05422 -0.02118 -0.00173 0.23541 43 A16 -0.01489 0.02456 0.01626 0.25016 44 A17 -0.04226 -0.00604 0.00364 0.27499 45 A18 0.05449 -0.01836 -0.00069 0.29650 46 A19 -0.01208 0.02437 0.00454 0.29887 47 A20 -0.08334 0.06538 -0.01766 0.31269 48 A21 -0.05959 0.04488 0.01772 0.32422 49 A22 0.03678 -0.07278 0.00522 0.32770 50 A23 0.03074 -0.03277 -0.00430 0.35198 51 A24 0.02591 -0.05771 -0.00027 0.35825 52 A25 0.04586 0.03003 -0.00037 0.35885 53 A26 -0.11604 0.02088 -0.00517 0.35897 54 A27 0.03520 0.00925 -0.00001 0.36021 55 A28 0.04170 0.02574 0.00265 0.36276 56 A29 -0.01634 -0.00402 -0.00301 0.36432 57 A30 -0.02391 -0.02595 -0.00002 0.37070 58 A31 0.04491 0.02428 0.00070 0.37895 59 A32 -0.02515 -0.02501 -0.00896 0.53185 60 A33 -0.01856 -0.00330 -0.00092 0.56782 61 A34 0.02463 -0.07071 -0.00825 0.61157 62 A35 0.06495 -0.04893 -0.00094 1.02075 63 A36 0.00599 -0.04827 0.00250 1.03056 64 A37 0.04642 0.03006 0.000001000.00000 65 A38 -0.11741 0.02096 0.000001000.00000 66 A39 0.03543 0.01184 0.000001000.00000 67 A40 -0.00314 0.00287 0.000001000.00000 68 A41 -0.00641 -0.02398 0.000001000.00000 69 A42 0.03138 0.01926 0.000001000.00000 70 A43 0.01126 -0.01233 0.000001000.00000 71 A44 -0.03311 0.00643 0.000001000.00000 72 A45 -0.00086 0.00488 0.000001000.00000 73 A46 -0.08451 0.05058 0.000001000.00000 74 A47 0.02442 0.02362 0.000001000.00000 75 A48 0.00293 -0.00743 0.000001000.00000 76 A49 0.00027 -0.02447 0.000001000.00000 77 A50 -0.03111 0.00965 0.000001000.00000 78 A51 0.00168 0.00133 0.000001000.00000 79 A52 0.00117 -0.00501 0.000001000.00000 80 A53 -0.07575 0.04035 0.000001000.00000 81 D1 -0.15165 0.04722 0.000001000.00000 82 D2 -0.09827 0.05900 0.000001000.00000 83 D3 0.15310 -0.05046 0.000001000.00000 84 D4 0.08939 -0.03872 0.000001000.00000 85 D5 -0.00037 -0.00649 0.000001000.00000 86 D6 -0.15801 0.14348 0.000001000.00000 87 D7 -0.05828 0.10284 0.000001000.00000 88 D8 0.16055 -0.15510 0.000001000.00000 89 D9 0.00291 -0.00514 0.000001000.00000 90 D10 0.10264 -0.04578 0.000001000.00000 91 D11 0.05808 -0.10407 0.000001000.00000 92 D12 -0.09955 0.04589 0.000001000.00000 93 D13 0.00018 0.00525 0.000001000.00000 94 D14 0.00911 -0.11799 0.000001000.00000 95 D15 0.08965 -0.13290 0.000001000.00000 96 D16 -0.09559 0.03453 0.000001000.00000 97 D17 -0.01504 0.01962 0.000001000.00000 98 D18 -0.01843 0.01835 0.000001000.00000 99 D19 0.06211 0.00343 0.000001000.00000 100 D20 0.10251 0.01818 0.000001000.00000 101 D21 0.04415 0.00452 0.000001000.00000 102 D22 -0.01149 0.01632 0.000001000.00000 103 D23 0.06617 -0.00506 0.000001000.00000 104 D24 0.00781 -0.01872 0.000001000.00000 105 D25 -0.04783 -0.00692 0.000001000.00000 106 D26 0.00188 0.00024 0.000001000.00000 107 D27 -0.05648 -0.01342 0.000001000.00000 108 D28 -0.11212 -0.00162 0.000001000.00000 109 D29 0.09095 -0.02583 0.000001000.00000 110 D30 0.02802 -0.04426 0.000001000.00000 111 D31 -0.01644 0.12679 0.000001000.00000 112 D32 -0.07937 0.10835 0.000001000.00000 113 D33 0.04016 -0.01921 0.000001000.00000 114 D34 -0.02277 -0.03765 0.000001000.00000 115 D35 -0.06148 -0.00510 0.000001000.00000 116 D36 -0.00346 0.00709 0.000001000.00000 117 D37 0.04609 -0.00418 0.000001000.00000 118 D38 -0.09396 -0.02205 0.000001000.00000 119 D39 -0.03594 -0.00986 0.000001000.00000 120 D40 0.01361 -0.02113 0.000001000.00000 121 D41 -0.00047 -0.00609 0.000001000.00000 122 D42 0.05755 0.00610 0.000001000.00000 123 D43 0.10709 -0.00517 0.000001000.00000 124 D44 -0.04508 0.00558 0.000001000.00000 125 D45 0.02599 0.02407 0.000001000.00000 126 D46 0.03506 -0.00622 0.000001000.00000 127 D47 -0.04992 0.00952 0.000001000.00000 128 D48 0.05734 -0.01350 0.000001000.00000 129 D49 -0.06234 0.01393 0.000001000.00000 130 D50 0.04308 -0.02962 0.000001000.00000 131 D51 0.05233 -0.06426 0.000001000.00000 132 D52 -0.02300 0.04873 0.000001000.00000 133 D53 -0.01375 0.01410 0.000001000.00000 134 D54 0.07667 -0.13707 0.000001000.00000 135 D55 0.08593 -0.17171 0.000001000.00000 136 D56 -0.01769 -0.00625 0.000001000.00000 137 D57 -0.02578 0.02119 0.000001000.00000 138 D58 -0.04026 0.01985 0.000001000.00000 139 D59 -0.05061 0.10951 0.000001000.00000 140 D60 -0.05870 0.13695 0.000001000.00000 141 D61 -0.07319 0.13561 0.000001000.00000 142 D62 0.04006 -0.07176 0.000001000.00000 143 D63 0.03198 -0.04432 0.000001000.00000 144 D64 0.01749 -0.04566 0.000001000.00000 145 D65 0.00498 0.00016 0.000001000.00000 146 D66 0.01319 -0.03237 0.000001000.00000 147 D67 -0.00491 0.03282 0.000001000.00000 148 D68 0.00330 0.00029 0.000001000.00000 149 D69 -0.07375 0.03634 0.000001000.00000 150 D70 0.02377 -0.06052 0.000001000.00000 151 D71 -0.07547 0.12970 0.000001000.00000 152 D72 -0.08143 0.07074 0.000001000.00000 153 D73 0.01608 -0.02612 0.000001000.00000 154 D74 -0.08315 0.16410 0.000001000.00000 155 D75 0.05733 -0.01765 0.000001000.00000 156 D76 0.03669 0.00726 0.000001000.00000 157 D77 0.03981 -0.01679 0.000001000.00000 158 D78 0.05889 -0.12362 0.000001000.00000 159 D79 0.03826 -0.09870 0.000001000.00000 160 D80 0.04137 -0.12275 0.000001000.00000 161 D81 -0.03148 0.06185 0.000001000.00000 162 D82 -0.05212 0.08676 0.000001000.00000 163 D83 -0.04901 0.06271 0.000001000.00000 164 D84 -0.06186 0.07283 0.000001000.00000 165 D85 -0.06448 0.03859 0.000001000.00000 166 D86 -0.07530 0.04096 0.000001000.00000 167 D87 0.00687 -0.00900 0.000001000.00000 168 D88 0.00969 -0.02398 0.000001000.00000 169 D89 0.02416 -0.02396 0.000001000.00000 170 D90 -0.00053 0.01396 0.000001000.00000 171 D91 0.00229 -0.00103 0.000001000.00000 172 D92 0.01676 -0.00101 0.000001000.00000 173 D93 -0.00530 0.00536 0.000001000.00000 174 D94 -0.00248 -0.00962 0.000001000.00000 175 D95 0.01199 -0.00960 0.000001000.00000 176 D96 0.05153 -0.07021 0.000001000.00000 177 D97 0.06223 -0.03807 0.000001000.00000 178 D98 0.04900 -0.03429 0.000001000.00000 RFO step: Lambda0=9.612093609D-05 Lambda=-7.94616640D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07511388 RMS(Int)= 0.00691002 Iteration 2 RMS(Cart)= 0.00714537 RMS(Int)= 0.00196512 Iteration 3 RMS(Cart)= 0.00006665 RMS(Int)= 0.00196394 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00196394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66272 -0.00221 0.00000 -0.00469 -0.00560 2.65712 R2 2.66000 -0.00131 0.00000 -0.00211 -0.00288 2.65712 R3 2.06888 -0.00278 0.00000 -0.01066 -0.01066 2.05822 R4 2.72014 -0.02831 0.00000 -0.13201 -0.13226 2.58789 R5 2.81537 -0.00164 0.00000 -0.01290 -0.01208 2.80328 R6 4.12247 0.00279 0.00000 -0.01032 -0.01069 4.11178 R7 2.06882 -0.00299 0.00000 -0.01171 -0.01171 2.05712 R8 2.81416 -0.00142 0.00000 -0.01602 -0.01516 2.79900 R9 4.11922 0.00315 0.00000 -0.01835 -0.01974 4.09948 R10 2.30574 0.00257 0.00000 0.00117 0.00144 2.30718 R11 2.30674 0.00110 0.00000 0.00027 -0.00039 2.30635 R12 4.84609 -0.00059 0.00000 -0.05090 -0.05119 4.79490 R13 5.24283 -0.00188 0.00000 0.03798 0.04017 5.28300 R14 2.62131 0.00447 0.00000 0.03437 0.03505 2.65636 R15 2.08172 0.00071 0.00000 0.00399 0.00399 2.08571 R16 2.80185 0.00358 0.00000 0.02241 0.02167 2.82352 R17 2.67582 -0.01736 0.00000 -0.07141 -0.07029 2.60554 R18 2.08096 -0.00176 0.00000 -0.00386 -0.00386 2.07710 R19 2.61802 0.00654 0.00000 0.04461 0.04497 2.66299 R20 2.08082 -0.00174 0.00000 -0.00408 -0.00408 2.07674 R21 2.08034 0.00084 0.00000 0.00281 0.00281 2.08316 R22 2.80794 0.00241 0.00000 0.01165 0.00999 2.81792 R23 2.12667 0.00007 0.00000 0.00621 0.00556 2.13223 R24 2.12880 0.00139 0.00000 0.00294 0.00294 2.13174 R25 2.83315 0.01416 0.00000 0.10324 0.10335 2.93650 R26 2.11897 0.00114 0.00000 0.00437 0.00464 2.12361 R27 2.12714 0.00175 0.00000 0.00378 0.00378 2.13092 A1 1.90085 -0.00838 0.00000 -0.04097 -0.04036 1.86049 A2 2.21416 -0.00304 0.00000 -0.03305 -0.03289 2.18128 A3 2.08485 0.00046 0.00000 0.00144 0.00208 2.08693 A4 1.56307 -0.00089 0.00000 -0.01791 -0.01701 1.54605 A5 1.86238 0.00216 0.00000 0.01043 0.00946 1.87184 A6 1.86883 0.00307 0.00000 0.02144 0.01998 1.88881 A7 1.75823 -0.00150 0.00000 0.04228 0.04048 1.79871 A8 2.21305 -0.00295 0.00000 -0.03175 -0.03202 2.18103 A9 1.85957 0.00279 0.00000 0.01606 0.01665 1.87622 A10 1.86961 0.00238 0.00000 0.01150 0.00925 1.87886 A11 2.10107 -0.00010 0.00000 0.01279 0.01326 2.11433 A12 1.54156 -0.00028 0.00000 0.02055 0.02319 1.56475 A13 1.75802 -0.00187 0.00000 -0.03028 -0.03192 1.72610 A14 1.90092 0.00161 0.00000 0.00647 0.00593 1.90685 A15 2.03037 -0.00125 0.00000 0.00387 0.00091 2.03127 A16 2.34788 -0.00015 0.00000 -0.01086 -0.00754 2.34034 A17 1.89943 0.00189 0.00000 0.00786 0.00807 1.90750 A18 2.03100 -0.00112 0.00000 -0.00175 -0.00409 2.02691 A19 2.35275 -0.00078 0.00000 -0.00613 -0.00402 2.34874 A20 1.16689 0.00115 0.00000 -0.06793 -0.07546 1.09143 A21 1.13658 0.00258 0.00000 0.08644 0.08396 1.22054 A22 1.61819 -0.00204 0.00000 -0.01403 -0.01018 1.60801 A23 1.70713 0.00135 0.00000 0.01613 0.01708 1.72421 A24 1.71211 0.00063 0.00000 -0.00910 -0.01570 1.69641 A25 2.10717 -0.00071 0.00000 -0.00940 -0.00965 2.09752 A26 2.09478 0.00223 0.00000 0.02442 0.02485 2.11963 A27 2.02166 -0.00144 0.00000 -0.01214 -0.01166 2.01000 A28 2.06306 0.00165 0.00000 0.00611 0.00492 2.06798 A29 2.10685 0.00042 0.00000 0.00200 0.00218 2.10903 A30 2.10377 -0.00231 0.00000 -0.01291 -0.01254 2.09123 A31 2.05918 0.00140 0.00000 0.00332 0.00201 2.06119 A32 2.10614 -0.00244 0.00000 -0.01355 -0.01298 2.09316 A33 2.10921 0.00079 0.00000 0.00857 0.00925 2.11845 A34 1.60786 -0.00232 0.00000 0.00657 0.00846 1.61632 A35 1.68586 0.00151 0.00000 -0.00532 -0.00474 1.68113 A36 1.74929 0.00093 0.00000 0.01694 0.01406 1.76335 A37 2.11153 -0.00027 0.00000 -0.00185 -0.00129 2.11024 A38 2.07899 0.00230 0.00000 -0.00353 -0.00448 2.07451 A39 2.03116 -0.00203 0.00000 -0.00134 -0.00099 2.03017 A40 1.95378 -0.00056 0.00000 -0.01557 -0.01987 1.93391 A41 1.87544 0.00066 0.00000 0.01238 0.01518 1.89061 A42 1.99358 -0.00391 0.00000 -0.02638 -0.02904 1.96453 A43 1.83380 0.00010 0.00000 0.00126 0.00132 1.83512 A44 1.89223 0.00174 0.00000 0.00287 0.00610 1.89833 A45 1.90786 0.00237 0.00000 0.02908 0.02934 1.93720 A46 2.22063 -0.00072 0.00000 0.00923 0.00000 2.22064 A47 1.99526 -0.00459 0.00000 -0.02993 -0.03287 1.96240 A48 1.93723 0.00070 0.00000 -0.00776 -0.01083 1.92640 A49 1.86962 0.00044 0.00000 -0.00826 -0.00638 1.86325 A50 1.89929 0.00147 0.00000 0.02090 0.02499 1.92428 A51 1.89666 0.00305 0.00000 0.02086 0.02020 1.91686 A52 1.86046 -0.00080 0.00000 0.00675 0.00684 1.86731 A53 2.15106 -0.00219 0.00000 -0.02993 -0.03877 2.11229 D1 0.05455 -0.00126 0.00000 -0.00038 0.00019 0.05474 D2 -3.00486 -0.00340 0.00000 0.00557 0.00743 -2.99743 D3 -0.05171 0.00159 0.00000 -0.00534 -0.00588 -0.05758 D4 3.09183 0.00242 0.00000 0.00172 0.00024 3.09208 D5 -0.02531 0.00044 0.00000 -0.04780 -0.04769 -0.07300 D6 2.62373 0.00020 0.00000 -0.04731 -0.04551 2.57822 D7 -1.78953 0.00021 0.00000 -0.06999 -0.07070 -1.86024 D8 -2.64466 0.00081 0.00000 -0.00925 -0.01114 -2.65580 D9 0.00438 0.00057 0.00000 -0.00876 -0.00896 -0.00459 D10 1.87430 0.00059 0.00000 -0.03144 -0.03416 1.84015 D11 1.76752 0.00035 0.00000 -0.06984 -0.06987 1.69765 D12 -1.86663 0.00011 0.00000 -0.06935 -0.06770 -1.93432 D13 0.00330 0.00012 0.00000 -0.09202 -0.09289 -0.08959 D14 -2.63693 0.00050 0.00000 0.05765 0.05736 -2.57956 D15 0.50221 -0.00055 0.00000 0.04875 0.04965 0.55187 D16 0.02854 -0.00114 0.00000 0.00991 0.01051 0.03905 D17 -3.11551 -0.00219 0.00000 0.00101 0.00280 -3.11271 D18 1.97724 0.00231 0.00000 0.05355 0.05299 2.03023 D19 -1.16680 0.00126 0.00000 0.04465 0.04528 -1.12152 D20 1.19997 -0.00128 0.00000 0.04986 0.05080 1.25077 D21 -0.92100 -0.00081 0.00000 0.05130 0.05133 -0.86967 D22 -2.98711 0.00068 0.00000 0.05024 0.05043 -2.93668 D23 -1.04622 0.00160 0.00000 0.08718 0.08823 -0.95799 D24 3.11600 0.00207 0.00000 0.08862 0.08876 -3.07843 D25 1.04989 0.00356 0.00000 0.08756 0.08786 1.13775 D26 -2.98995 -0.00115 0.00000 0.05174 0.05313 -2.93682 D27 1.17227 -0.00068 0.00000 0.05318 0.05366 1.22593 D28 -0.89384 0.00081 0.00000 0.05212 0.05276 -0.84109 D29 -0.03590 0.00016 0.00000 0.00478 0.00465 -0.03125 D30 3.00232 0.00280 0.00000 -0.00141 -0.00359 2.99873 D31 2.65127 -0.00111 0.00000 -0.01004 -0.00876 2.64252 D32 -0.59369 0.00154 0.00000 -0.01623 -0.01700 -0.61069 D33 -1.98446 -0.00259 0.00000 -0.00098 0.00215 -1.98231 D34 1.05376 0.00005 0.00000 -0.00717 -0.00609 1.04767 D35 1.03380 -0.00126 0.00000 0.07207 0.07209 1.10589 D36 -3.12834 -0.00218 0.00000 0.06208 0.06261 -3.06574 D37 -1.07531 -0.00322 0.00000 0.05117 0.05073 -1.02457 D38 -1.20323 0.00150 0.00000 0.09599 0.09551 -1.10772 D39 0.91781 0.00058 0.00000 0.08601 0.08602 1.00383 D40 2.97084 -0.00046 0.00000 0.07509 0.07415 3.04500 D41 2.97462 0.00181 0.00000 0.08113 0.08023 3.05485 D42 -1.18753 0.00089 0.00000 0.07115 0.07075 -1.11678 D43 0.86551 -0.00015 0.00000 0.06023 0.05888 0.92439 D44 1.51722 0.00119 0.00000 -0.06936 -0.06923 1.44799 D45 -1.51524 -0.00173 0.00000 -0.06286 -0.06071 -1.57595 D46 -1.57615 -0.00055 0.00000 -0.10820 -0.10863 -1.68478 D47 1.56804 0.00055 0.00000 -0.09880 -0.10054 1.46750 D48 0.99550 -0.00038 0.00000 0.24329 0.24637 1.24187 D49 -0.85611 0.00017 0.00000 0.20101 0.20009 -0.65602 D50 -1.19224 0.00216 0.00000 0.02495 0.02813 -1.16411 D51 1.80242 0.00010 0.00000 -0.01296 -0.01017 1.79225 D52 -2.95062 0.00194 0.00000 0.01614 0.01585 -2.93477 D53 0.04404 -0.00011 0.00000 -0.02178 -0.02246 0.02158 D54 0.56998 0.00202 0.00000 0.00987 0.00725 0.57723 D55 -2.71855 -0.00003 0.00000 -0.02804 -0.03105 -2.74960 D56 -0.94380 -0.00096 0.00000 0.10709 0.10817 -0.83563 D57 -2.94858 -0.00117 0.00000 0.10658 0.10845 -2.84013 D58 1.21506 -0.00214 0.00000 0.07767 0.07931 1.29437 D59 -2.65250 0.00056 0.00000 0.12361 0.12461 -2.52790 D60 1.62590 0.00035 0.00000 0.12310 0.12488 1.75078 D61 -0.49365 -0.00062 0.00000 0.09419 0.09575 -0.39790 D62 0.85024 0.00054 0.00000 0.11756 0.11650 0.96673 D63 -1.15455 0.00033 0.00000 0.11705 0.11677 -1.03777 D64 3.00910 -0.00064 0.00000 0.08814 0.08764 3.09674 D65 -0.02241 0.00004 0.00000 -0.03507 -0.03578 -0.05818 D66 2.97927 -0.00188 0.00000 -0.04771 -0.04806 2.93120 D67 -3.01734 0.00185 0.00000 0.00147 0.00086 -3.01648 D68 -0.01566 -0.00007 0.00000 -0.01117 -0.01143 -0.02709 D69 1.22099 -0.00236 0.00000 -0.01092 -0.01237 1.20861 D70 2.94870 -0.00205 0.00000 -0.01337 -0.01292 2.93578 D71 -0.57575 -0.00248 0.00000 -0.03374 -0.03275 -0.60850 D72 -1.78043 -0.00017 0.00000 0.00360 0.00197 -1.77846 D73 -0.05272 0.00015 0.00000 0.00115 0.00143 -0.05129 D74 2.70602 -0.00028 0.00000 -0.01922 -0.01840 2.68762 D75 -1.10349 0.00184 0.00000 0.10256 0.10139 -1.00210 D76 1.05285 0.00087 0.00000 0.10152 0.10165 1.15450 D77 3.07741 0.00054 0.00000 0.10071 0.10051 -3.10526 D78 0.61139 0.00027 0.00000 0.11933 0.11839 0.72978 D79 2.76773 -0.00070 0.00000 0.11829 0.11865 2.88638 D80 -1.49089 -0.00103 0.00000 0.11748 0.11751 -1.37338 D81 -2.89579 0.00019 0.00000 0.09980 0.09943 -2.79635 D82 -0.73944 -0.00079 0.00000 0.09876 0.09969 -0.63975 D83 1.28512 -0.00111 0.00000 0.09795 0.09855 1.38367 D84 0.25589 0.00009 0.00000 -0.23496 -0.23435 0.02154 D85 2.28603 0.00065 0.00000 -0.22729 -0.22552 2.06051 D86 -1.95888 0.00425 0.00000 -0.19175 -0.18784 -2.14671 D87 -0.08117 0.00043 0.00000 -0.14519 -0.14314 -0.22431 D88 -2.25779 0.00169 0.00000 -0.12961 -0.12431 -2.38210 D89 2.00600 0.00020 0.00000 -0.16017 -0.15834 1.84766 D90 2.11045 -0.00180 0.00000 -0.18272 -0.18476 1.92569 D91 -0.06617 -0.00053 0.00000 -0.16715 -0.16592 -0.23209 D92 -2.08557 -0.00203 0.00000 -0.19771 -0.19995 -2.28552 D93 -2.18273 0.00048 0.00000 -0.16457 -0.16399 -2.34672 D94 1.92384 0.00174 0.00000 -0.14900 -0.14516 1.77868 D95 -0.09556 0.00025 0.00000 -0.17955 -0.17919 -0.27475 D96 -0.40990 0.00019 0.00000 -0.19049 -0.18749 -0.59739 D97 1.80047 -0.00414 0.00000 -0.21918 -0.21933 1.58114 D98 -2.44011 -0.00025 0.00000 -0.18048 -0.17816 -2.61827 Item Value Threshold Converged? Maximum Force 0.028308 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.368061 0.001800 NO RMS Displacement 0.077266 0.001200 NO Predicted change in Energy=-6.052854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.111546 -0.049458 0.274622 2 6 0 0.265930 0.712975 -0.977692 3 1 0 -0.062869 1.383686 -1.770358 4 6 0 0.265074 -0.654262 -1.055516 5 1 0 -0.123984 -1.231199 -1.892645 6 6 0 1.406536 -1.146907 -0.250396 7 6 0 1.407424 1.103706 -0.114618 8 8 0 1.776236 -2.252734 0.111659 9 8 0 1.844591 2.165607 0.298648 10 6 0 -1.359223 -1.382649 0.184317 11 6 0 -2.325005 -0.751127 -0.618429 12 6 0 -2.357487 0.626990 -0.646732 13 6 0 -1.465079 1.329174 0.187758 14 1 0 -1.175950 -2.466303 0.082888 15 1 0 -2.922042 -1.326841 -1.339704 16 1 0 -2.959490 1.145785 -1.405789 17 1 0 -1.312323 2.414258 0.067543 18 6 0 -0.898503 -0.778030 1.470643 19 1 0 0.196829 -0.987554 1.642326 20 1 0 -1.433936 -1.295900 2.317791 21 6 0 -1.127915 0.757969 1.523299 22 1 0 -0.225010 1.271682 1.951912 23 1 0 -1.994905 0.992053 2.205272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357094 0.000000 3 H 3.311181 1.089165 0.000000 4 C 2.354679 1.369450 2.184439 0.000000 5 H 3.330338 2.183800 2.618456 1.088580 0.000000 6 C 1.406086 2.299805 3.297474 1.481166 2.246459 7 C 1.406088 1.483434 2.231955 2.297979 3.310343 8 O 2.234594 3.501876 4.488634 2.490185 2.944759 9 O 2.231223 2.496268 2.920717 3.504326 4.496148 10 C 3.719112 2.895346 3.626830 2.169349 2.421265 11 C 4.579614 2.997600 3.316870 2.628485 2.588163 12 C 4.612888 2.645609 2.664657 2.947293 3.161281 13 C 3.834112 2.175860 2.409021 2.910872 3.561197 14 H 4.084792 3.648514 4.415414 2.579924 2.556335 15 H 5.438268 3.801981 3.963242 3.269683 2.853773 16 H 5.474285 3.282366 2.929151 3.709538 3.731913 17 H 4.223228 2.545144 2.449713 3.628395 4.306256 18 C 3.319891 3.094082 3.984393 2.784009 3.480940 19 H 2.533137 3.124271 4.163728 2.719209 3.557851 20 H 4.277686 4.217266 5.076708 3.831127 4.409981 21 C 3.564440 2.863526 3.517672 3.253475 4.078399 22 H 3.165155 3.022541 3.727482 3.604728 4.588598 23 H 4.655652 3.914143 4.437541 4.295416 5.023556 6 7 8 9 10 6 C 0.000000 7 C 2.254706 0.000000 8 O 1.220907 3.384215 0.000000 9 O 3.386162 1.220466 4.422824 0.000000 10 C 2.809621 3.731711 3.254755 4.782010 0.000000 11 C 3.770476 4.198245 4.428095 5.170484 1.405687 12 C 4.179912 3.832096 5.094667 4.573680 2.392869 13 C 3.816953 2.897161 4.831353 3.415528 2.713890 14 H 2.919095 4.411099 2.960041 5.533969 1.103712 15 H 4.467163 5.113968 5.003753 6.132061 2.183611 16 H 5.064934 4.553991 6.023261 5.198494 3.388550 17 H 4.491678 3.024525 5.596601 3.175113 3.798992 18 C 2.900215 3.372134 3.343025 4.190840 1.494143 19 H 2.251929 2.987602 2.537351 3.803027 2.168684 20 H 3.832240 4.443878 4.010954 5.177616 2.136544 21 C 3.632903 3.038133 4.414878 3.509559 2.535473 22 H 3.655363 2.638865 4.451182 2.795645 3.384716 23 H 4.709061 4.119491 5.397533 4.444567 3.182383 11 12 13 14 15 11 C 0.000000 12 C 1.378790 0.000000 13 C 2.391038 1.409195 0.000000 14 H 2.180367 3.390698 3.807917 0.000000 15 H 1.099152 2.148577 3.392682 2.524080 0.000000 16 H 2.149600 1.098965 2.192325 4.294689 2.473792 17 H 3.393486 2.190179 1.102358 4.882489 4.308985 18 C 2.529793 2.930187 2.531227 2.202976 3.506273 19 H 3.395078 3.790919 3.200770 2.550111 4.328391 20 H 3.116435 3.652239 3.380683 2.535979 3.948757 21 C 2.880520 2.497606 1.491181 3.531716 3.970152 22 H 3.886951 3.422870 2.157154 4.286031 4.986084 23 H 3.334806 2.898045 2.112990 4.139496 4.336324 16 17 18 19 20 16 H 0.000000 17 H 2.548116 0.000000 18 C 4.027728 3.511501 0.000000 19 H 4.878984 4.041015 1.128329 0.000000 20 H 4.706823 4.340930 1.128068 1.791849 0.000000 21 C 3.476295 2.212809 1.553929 2.194530 2.223341 22 H 4.332134 2.457350 2.210550 2.319038 2.861441 23 H 3.740831 2.656778 2.207934 3.006568 2.358406 21 22 23 21 C 0.000000 22 H 1.123765 0.000000 23 H 1.127633 1.809671 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 8 0 -2.148128 -0.017597 0.199291 2 6 0 -0.282335 -0.684452 -1.077429 3 1 0 0.062149 -1.306512 -1.902446 4 6 0 -0.301256 0.684862 -1.081384 5 1 0 0.085239 1.311770 -1.883017 6 6 0 -1.455732 1.116708 -0.260077 7 6 0 -1.424122 -1.137732 -0.245903 8 8 0 -1.844461 2.195885 0.158111 9 8 0 -1.848429 -2.226630 0.105953 10 6 0 1.302986 1.368589 0.208965 11 6 0 2.283856 0.795414 -0.618877 12 6 0 2.337042 -0.578544 -0.721210 13 6 0 1.449148 -1.337641 0.066982 14 1 0 1.104352 2.453376 0.164663 15 1 0 2.877478 1.417847 -1.303220 16 1 0 2.952189 -1.046791 -1.502275 17 1 0 1.313429 -2.416737 -0.112811 18 6 0 0.841991 0.688726 1.457056 19 1 0 -0.257553 0.872799 1.630970 20 1 0 1.363500 1.167740 2.335186 21 6 0 1.093842 -0.844395 1.428631 22 1 0 0.195594 -1.393530 1.821630 23 1 0 1.959248 -1.102433 2.103941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291583 0.8777222 0.6753557 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 470.7847508614 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 -0.022555 0.001302 -0.018943 Ang= -3.38 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) = -0.436851905653E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 8 0.000928893 -0.000769443 0.001397587 2 6 -0.003779811 0.044508179 -0.002025051 3 1 -0.002575113 0.005045759 -0.001697232 4 6 -0.004275573 -0.043308085 -0.009236116 5 1 -0.000581772 -0.004976225 -0.002707196 6 6 0.001712922 -0.013590379 0.007896529 7 6 0.004965181 0.012908326 0.004817232 8 8 0.004808858 -0.001533461 -0.003147492 9 8 0.000572770 0.000948637 0.000473494 10 6 -0.004282674 0.004627581 -0.000745224 11 6 0.009156872 -0.021449149 0.008388597 12 6 0.007738324 0.024221447 0.009988640 13 6 -0.006097574 -0.006924186 -0.007017169 14 1 -0.000121267 0.001097306 -0.000581347 15 1 0.000236592 -0.002262503 0.000407325 16 1 0.000602843 0.002274914 0.000438543 17 1 -0.001542679 -0.000905625 0.000225285 18 6 -0.004778645 0.017537608 -0.000626419 19 1 -0.004261322 -0.000024004 0.001072758 20 1 -0.001187289 0.005066240 -0.002585447 21 6 0.001003191 -0.017589841 -0.003358992 22 1 -0.000439138 -0.002475910 -0.001157030 23 1 0.002196412 -0.002427186 -0.000221276 ------------------------------------------------------------------- Cartesian Forces: Max 0.044508179 RMS 0.009946098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042623778 RMS 0.004838585 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08178 -0.01078 0.00519 0.00664 0.01023 Eigenvalues --- 0.01035 0.01299 0.01332 0.02066 0.02458 Eigenvalues --- 0.02515 0.02685 0.03083 0.03211 0.03529 Eigenvalues --- 0.03669 0.03809 0.03868 0.04825 0.05138 Eigenvalues --- 0.05585 0.06559 0.06647 0.06817 0.07206 Eigenvalues --- 0.07336 0.07748 0.08616 0.09444 0.09685 Eigenvalues --- 0.10600 0.12000 0.12438 0.14326 0.15677 Eigenvalues --- 0.15961 0.18272 0.18985 0.19392 0.20481 Eigenvalues --- 0.23452 0.24081 0.25578 0.27461 0.29597 Eigenvalues --- 0.29872 0.31553 0.32741 0.33717 0.35340 Eigenvalues --- 0.35825 0.35885 0.36021 0.36023 0.36307 Eigenvalues --- 0.36507 0.37070 0.37949 0.53189 0.56560 Eigenvalues --- 0.61684 1.01193 1.038181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.49448 0.47631 -0.17230 0.16431 0.16142 D8 D6 D54 D15 D60 1 -0.15242 0.14199 -0.13982 -0.13438 0.13058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04191 -0.00168 -0.00247 -0.08178 2 R2 0.04513 -0.00544 0.00497 -0.01078 3 R3 -0.00190 -0.00239 -0.00017 0.00519 4 R4 0.03612 -0.10736 0.00226 0.00664 5 R5 0.01120 -0.01007 0.00018 0.01023 6 R6 -0.32845 0.47631 0.00107 0.01035 7 R7 -0.00176 -0.00287 -0.00037 0.01299 8 R8 0.01343 -0.01686 0.00062 0.01332 9 R9 -0.38131 0.49448 0.00136 0.02066 10 R10 0.00532 -0.00735 0.00066 0.02458 11 R11 -0.00458 -0.00607 -0.00151 0.02515 12 R12 0.32977 -0.02512 0.00065 0.02685 13 R13 0.22837 0.02550 -0.00155 0.03083 14 R14 0.03625 -0.07905 0.00161 0.03211 15 R15 -0.00549 -0.00207 0.00024 0.03529 16 R16 0.00824 -0.00030 0.00164 0.03669 17 R17 -0.23086 0.16142 -0.00003 0.03809 18 R18 -0.00640 0.00959 -0.00158 0.03868 19 R19 0.04141 -0.07950 0.00139 0.04825 20 R20 -0.00635 0.00962 0.00088 0.05138 21 R21 -0.00518 -0.00365 -0.00003 0.05585 22 R22 0.01728 -0.00186 -0.00001 0.06559 23 R23 -0.01566 0.00972 0.00097 0.06647 24 R24 -0.01070 0.01498 0.00031 0.06817 25 R25 -0.16392 0.09526 0.00118 0.07206 26 R26 -0.01449 0.00968 -0.00069 0.07336 27 R27 -0.01060 0.01479 -0.00308 0.07748 28 A1 0.05492 -0.02067 0.00337 0.08616 29 A2 0.02625 0.05664 0.00106 0.09444 30 A3 -0.10972 0.01113 0.00396 0.09685 31 A4 0.01324 -0.09261 -0.00310 0.10600 32 A5 0.01568 0.01588 -0.00377 0.12000 33 A6 0.03443 -0.00091 -0.00068 0.12438 34 A7 0.06715 -0.05292 -0.00069 0.14326 35 A8 0.02194 0.05198 -0.00049 0.15677 36 A9 0.02682 0.01286 -0.00195 0.15961 37 A10 0.01493 0.00555 -0.00074 0.18272 38 A11 -0.10814 0.00694 -0.00125 0.18985 39 A12 0.02340 -0.10476 0.00161 0.19392 40 A13 0.07258 -0.04016 0.00587 0.20481 41 A14 -0.04721 -0.00361 0.00061 0.23452 42 A15 0.05674 -0.02106 -0.01833 0.24081 43 A16 -0.01513 0.02334 -0.02522 0.25578 44 A17 -0.03991 -0.00773 0.00654 0.27461 45 A18 0.05041 -0.01655 -0.00013 0.29597 46 A19 -0.00986 0.02417 -0.00014 0.29872 47 A20 -0.07447 0.06950 0.01182 0.31553 48 A21 -0.07056 0.04214 -0.01017 0.32741 49 A22 0.03637 -0.07146 -0.03602 0.33717 50 A23 0.02487 -0.03243 0.01350 0.35340 51 A24 0.02783 -0.05728 -0.00076 0.35825 52 A25 0.04905 0.02881 0.00004 0.35885 53 A26 -0.11964 0.01871 0.00025 0.36021 54 A27 0.03752 0.01025 -0.01488 0.36023 55 A28 0.03970 0.02822 -0.00797 0.36307 56 A29 -0.01535 -0.00546 0.01393 0.36507 57 A30 -0.02218 -0.02759 0.00040 0.37070 58 A31 0.04615 0.02454 -0.00780 0.37949 59 A32 -0.02478 -0.02553 0.00567 0.53189 60 A33 -0.02017 -0.00334 0.00003 0.56560 61 A34 0.02184 -0.07195 0.02629 0.61684 62 A35 0.06685 -0.05021 -0.00094 1.01193 63 A36 0.00245 -0.04802 0.00014 1.03818 64 A37 0.04620 0.03205 0.000001000.00000 65 A38 -0.11635 0.02382 0.000001000.00000 66 A39 0.03486 0.01120 0.000001000.00000 67 A40 -0.00186 0.00962 0.000001000.00000 68 A41 -0.01493 -0.02299 0.000001000.00000 69 A42 0.04201 0.01469 0.000001000.00000 70 A43 0.01806 -0.01623 0.000001000.00000 71 A44 -0.03975 0.00672 0.000001000.00000 72 A45 -0.00507 0.00620 0.000001000.00000 73 A46 -0.09011 0.05030 0.000001000.00000 74 A47 0.02187 0.02985 0.000001000.00000 75 A48 0.00376 -0.01039 0.000001000.00000 76 A49 0.00652 -0.02604 0.000001000.00000 77 A50 -0.02747 0.00633 0.000001000.00000 78 A51 -0.00024 0.00010 0.000001000.00000 79 A52 -0.00454 -0.00236 0.000001000.00000 80 A53 -0.05961 0.03999 0.000001000.00000 81 D1 -0.15166 0.04623 0.000001000.00000 82 D2 -0.09743 0.05727 0.000001000.00000 83 D3 0.15633 -0.05010 0.000001000.00000 84 D4 0.08988 -0.03882 0.000001000.00000 85 D5 0.00331 -0.00372 0.000001000.00000 86 D6 -0.14905 0.14199 0.000001000.00000 87 D7 -0.04963 0.10434 0.000001000.00000 88 D8 0.16011 -0.15242 0.000001000.00000 89 D9 0.00774 -0.00672 0.000001000.00000 90 D10 0.10716 -0.04437 0.000001000.00000 91 D11 0.06008 -0.09874 0.000001000.00000 92 D12 -0.09229 0.04696 0.000001000.00000 93 D13 0.00713 0.00931 0.000001000.00000 94 D14 -0.00604 -0.11984 0.000001000.00000 95 D15 0.07806 -0.13438 0.000001000.00000 96 D16 -0.10413 0.03647 0.000001000.00000 97 D17 -0.02003 0.02193 0.000001000.00000 98 D18 -0.02966 0.01821 0.000001000.00000 99 D19 0.05443 0.00367 0.000001000.00000 100 D20 0.09679 0.01912 0.000001000.00000 101 D21 0.03842 0.00408 0.000001000.00000 102 D22 -0.01740 0.01764 0.000001000.00000 103 D23 0.05607 -0.00527 0.000001000.00000 104 D24 -0.00230 -0.02031 0.000001000.00000 105 D25 -0.05812 -0.00675 0.000001000.00000 106 D26 -0.00598 0.00152 0.000001000.00000 107 D27 -0.06435 -0.01352 0.000001000.00000 108 D28 -0.12017 0.00004 0.000001000.00000 109 D29 0.09068 -0.02507 0.000001000.00000 110 D30 0.02769 -0.04257 0.000001000.00000 111 D31 -0.01274 0.12906 0.000001000.00000 112 D32 -0.07574 0.11156 0.000001000.00000 113 D33 0.03733 -0.01875 0.000001000.00000 114 D34 -0.02566 -0.03626 0.000001000.00000 115 D35 -0.07180 -0.00480 0.000001000.00000 116 D36 -0.01096 0.00570 0.000001000.00000 117 D37 0.03999 -0.00444 0.000001000.00000 118 D38 -0.10803 -0.02076 0.000001000.00000 119 D39 -0.04719 -0.01026 0.000001000.00000 120 D40 0.00376 -0.02040 0.000001000.00000 121 D41 -0.00881 -0.00540 0.000001000.00000 122 D42 0.05204 0.00511 0.000001000.00000 123 D43 0.10299 -0.00504 0.000001000.00000 124 D44 -0.03600 0.00989 0.000001000.00000 125 D45 0.03570 0.02727 0.000001000.00000 126 D46 0.05398 -0.00209 0.000001000.00000 127 D47 -0.03402 0.01314 0.000001000.00000 128 D48 0.02157 -0.01112 0.000001000.00000 129 D49 -0.09087 0.01398 0.000001000.00000 130 D50 0.03815 -0.03005 0.000001000.00000 131 D51 0.04925 -0.06253 0.000001000.00000 132 D52 -0.02037 0.04625 0.000001000.00000 133 D53 -0.00927 0.01377 0.000001000.00000 134 D54 0.07670 -0.13982 0.000001000.00000 135 D55 0.08780 -0.17230 0.000001000.00000 136 D56 -0.02126 -0.01421 0.000001000.00000 137 D57 -0.03336 0.01320 0.000001000.00000 138 D58 -0.04429 0.01189 0.000001000.00000 139 D59 -0.05794 0.10318 0.000001000.00000 140 D60 -0.07005 0.13058 0.000001000.00000 141 D61 -0.08097 0.12928 0.000001000.00000 142 D62 0.03015 -0.07777 0.000001000.00000 143 D63 0.01804 -0.05036 0.000001000.00000 144 D64 0.00712 -0.05167 0.000001000.00000 145 D65 0.00944 0.00160 0.000001000.00000 146 D66 0.01650 -0.03009 0.000001000.00000 147 D67 -0.00220 0.03140 0.000001000.00000 148 D68 0.00486 -0.00028 0.000001000.00000 149 D69 -0.07523 0.03732 0.000001000.00000 150 D70 0.02313 -0.06125 0.000001000.00000 151 D71 -0.06914 0.13017 0.000001000.00000 152 D72 -0.08209 0.07147 0.000001000.00000 153 D73 0.01628 -0.02710 0.000001000.00000 154 D74 -0.07600 0.16431 0.000001000.00000 155 D75 0.04714 -0.02258 0.000001000.00000 156 D76 0.02998 -0.00058 0.000001000.00000 157 D77 0.03019 -0.02329 0.000001000.00000 158 D78 0.04090 -0.12879 0.000001000.00000 159 D79 0.02374 -0.10679 0.000001000.00000 160 D80 0.02395 -0.12950 0.000001000.00000 161 D81 -0.04255 0.05859 0.000001000.00000 162 D82 -0.05971 0.08058 0.000001000.00000 163 D83 -0.05950 0.05787 0.000001000.00000 164 D84 -0.02518 0.07552 0.000001000.00000 165 D85 -0.03354 0.04406 0.000001000.00000 166 D86 -0.04950 0.04590 0.000001000.00000 167 D87 0.01785 -0.00342 0.000001000.00000 168 D88 0.01764 -0.01605 0.000001000.00000 169 D89 0.03982 -0.01702 0.000001000.00000 170 D90 0.01539 0.02365 0.000001000.00000 171 D91 0.01517 0.01102 0.000001000.00000 172 D92 0.03735 0.01005 0.000001000.00000 173 D93 0.01115 0.01144 0.000001000.00000 174 D94 0.01093 -0.00119 0.000001000.00000 175 D95 0.03312 -0.00216 0.000001000.00000 176 D96 0.07896 -0.06513 0.000001000.00000 177 D97 0.09015 -0.02978 0.000001000.00000 178 D98 0.07182 -0.02753 0.000001000.00000 RFO step: Lambda0=7.429785505D-05 Lambda=-1.67761442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.05460245 RMS(Int)= 0.00250603 Iteration 2 RMS(Cart)= 0.00265556 RMS(Int)= 0.00085473 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00085470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65712 0.00928 0.00000 0.00916 0.00891 2.66603 R2 2.65712 0.00987 0.00000 0.01202 0.01149 2.66861 R3 2.05822 0.00512 0.00000 0.01509 0.01509 2.07331 R4 2.58789 0.04262 0.00000 0.15033 0.15061 2.73850 R5 2.80328 0.00709 0.00000 0.03088 0.03139 2.83467 R6 4.11178 -0.00352 0.00000 0.03106 0.03096 4.14273 R7 2.05712 0.00493 0.00000 0.01403 0.01403 2.07115 R8 2.79900 0.00712 0.00000 0.02863 0.02952 2.82851 R9 4.09948 -0.00176 0.00000 0.03291 0.03254 4.13201 R10 2.30718 -0.00158 0.00000 -0.00167 -0.00124 2.30594 R11 2.30635 -0.00085 0.00000 -0.00149 -0.00132 2.30502 R12 4.79490 0.00532 0.00000 0.10928 0.11016 4.90505 R13 5.28300 0.00121 0.00000 0.09480 0.09416 5.37716 R14 2.65636 -0.01188 0.00000 -0.04484 -0.04487 2.61149 R15 2.08571 -0.00104 0.00000 -0.00313 -0.00313 2.08259 R16 2.82352 -0.00395 0.00000 -0.01241 -0.01345 2.81007 R17 2.60554 0.02131 0.00000 0.07725 0.07745 2.68299 R18 2.07710 0.00079 0.00000 0.00184 0.00184 2.07894 R19 2.66299 -0.01468 0.00000 -0.05430 -0.05408 2.60892 R20 2.07674 0.00044 0.00000 0.00049 0.00049 2.07724 R21 2.08316 -0.00113 0.00000 -0.00458 -0.00458 2.07858 R22 2.81792 -0.00163 0.00000 -0.00854 -0.00874 2.80919 R23 2.13223 0.00008 0.00000 -0.00434 -0.00420 2.12803 R24 2.13174 -0.00370 0.00000 -0.01002 -0.01002 2.12172 R25 2.93650 -0.01642 0.00000 -0.09337 -0.09324 2.84326 R26 2.12361 -0.00029 0.00000 -0.00425 -0.00476 2.11885 R27 2.13092 -0.00233 0.00000 -0.00477 -0.00477 2.12614 A1 1.86049 0.01120 0.00000 0.03877 0.03879 1.89928 A2 2.18128 0.00304 0.00000 0.01981 0.01942 2.20069 A3 2.08693 0.00056 0.00000 0.00691 0.00688 2.09381 A4 1.54605 0.00134 0.00000 -0.00849 -0.00731 1.53874 A5 1.87184 -0.00260 0.00000 -0.01886 -0.01838 1.85346 A6 1.88881 -0.00413 0.00000 -0.01898 -0.01946 1.86936 A7 1.79871 0.00129 0.00000 0.01739 0.01636 1.81507 A8 2.18103 0.00296 0.00000 0.02007 0.02039 2.20142 A9 1.87622 -0.00253 0.00000 -0.01466 -0.01541 1.86081 A10 1.87886 -0.00487 0.00000 -0.03032 -0.03113 1.84772 A11 2.11433 0.00043 0.00000 0.00703 0.00732 2.12166 A12 1.56475 0.00231 0.00000 0.02878 0.02902 1.59377 A13 1.72610 0.00075 0.00000 -0.02691 -0.02763 1.69847 A14 1.90685 -0.00305 0.00000 -0.00367 -0.00347 1.90339 A15 2.03127 0.00124 0.00000 -0.00440 -0.00545 2.02582 A16 2.34034 0.00175 0.00000 0.00947 0.01020 2.35054 A17 1.90750 -0.00312 0.00000 -0.00303 -0.00329 1.90421 A18 2.02691 0.00202 0.00000 -0.00872 -0.00953 2.01738 A19 2.34874 0.00111 0.00000 0.01166 0.01269 2.36143 A20 1.09143 -0.00272 0.00000 -0.07778 -0.07751 1.01392 A21 1.22054 -0.00364 0.00000 0.03235 0.02903 1.24957 A22 1.60801 0.00190 0.00000 -0.00147 -0.00076 1.60725 A23 1.72421 -0.00237 0.00000 0.00149 0.00141 1.72562 A24 1.69641 0.00128 0.00000 0.00252 0.00175 1.69816 A25 2.09752 0.00148 0.00000 0.00178 0.00196 2.09948 A26 2.11963 -0.00385 0.00000 -0.00532 -0.00573 2.11390 A27 2.01000 0.00200 0.00000 0.00260 0.00287 2.01287 A28 2.06798 -0.00032 0.00000 -0.00526 -0.00593 2.06205 A29 2.10903 -0.00204 0.00000 -0.01114 -0.01087 2.09816 A30 2.09123 0.00278 0.00000 0.01310 0.01326 2.10449 A31 2.06119 -0.00087 0.00000 -0.01050 -0.01087 2.05031 A32 2.09316 0.00322 0.00000 0.01601 0.01603 2.10919 A33 2.11845 -0.00210 0.00000 -0.00849 -0.00841 2.11005 A34 1.61632 0.00321 0.00000 0.01898 0.02047 1.63678 A35 1.68113 -0.00207 0.00000 -0.00702 -0.00621 1.67492 A36 1.76335 -0.00052 0.00000 0.01323 0.01027 1.77362 A37 2.11024 0.00079 0.00000 0.00073 0.00037 2.11061 A38 2.07451 -0.00328 0.00000 -0.02144 -0.02093 2.05359 A39 2.03017 0.00221 0.00000 0.01071 0.01053 2.04070 A40 1.93391 -0.00212 0.00000 -0.01155 -0.01293 1.92098 A41 1.89061 -0.00033 0.00000 0.00693 0.00711 1.89773 A42 1.96453 0.00444 0.00000 0.01349 0.01280 1.97733 A43 1.83512 0.00140 0.00000 0.01416 0.01486 1.84997 A44 1.89833 0.00070 0.00000 -0.00435 -0.00325 1.89508 A45 1.93720 -0.00438 0.00000 -0.01898 -0.01869 1.91851 A46 2.22064 0.00462 0.00000 -0.00143 -0.00565 2.21499 A47 1.96240 0.00502 0.00000 0.01269 0.01095 1.97335 A48 1.92640 -0.00162 0.00000 -0.00601 -0.00739 1.91902 A49 1.86325 -0.00001 0.00000 -0.00044 0.00100 1.86425 A50 1.92428 -0.00041 0.00000 0.00701 0.00867 1.93295 A51 1.91686 -0.00404 0.00000 -0.02303 -0.02279 1.89407 A52 1.86731 0.00082 0.00000 0.00907 0.00893 1.87624 A53 2.11229 0.00438 0.00000 -0.02082 -0.02440 2.08790 D1 0.05474 0.00195 0.00000 0.01883 0.01922 0.07396 D2 -2.99743 0.00240 0.00000 0.00501 0.00570 -2.99174 D3 -0.05758 -0.00169 0.00000 -0.02492 -0.02538 -0.08297 D4 3.09208 -0.00331 0.00000 -0.01526 -0.01657 3.07551 D5 -0.07300 0.00046 0.00000 -0.02127 -0.02130 -0.09429 D6 2.57822 0.00208 0.00000 0.00437 0.00488 2.58310 D7 -1.86024 -0.00016 0.00000 -0.04480 -0.04420 -1.90444 D8 -2.65580 -0.00116 0.00000 -0.03527 -0.03555 -2.69135 D9 -0.00459 0.00046 0.00000 -0.00963 -0.00937 -0.01396 D10 1.84015 -0.00179 0.00000 -0.05880 -0.05846 1.78169 D11 1.69765 0.00045 0.00000 -0.03775 -0.03727 1.66038 D12 -1.93432 0.00207 0.00000 -0.01211 -0.01108 -1.94541 D13 -0.08959 -0.00017 0.00000 -0.06128 -0.06017 -0.14976 D14 -2.57956 -0.00211 0.00000 0.00208 0.00162 -2.57794 D15 0.55187 -0.00006 0.00000 -0.01025 -0.00985 0.54201 D16 0.03905 0.00043 0.00000 0.02072 0.02030 0.05935 D17 -3.11271 0.00248 0.00000 0.00839 0.00882 -3.10389 D18 2.03023 -0.00463 0.00000 -0.00019 -0.00156 2.02867 D19 -1.12152 -0.00259 0.00000 -0.01253 -0.01304 -1.13457 D20 1.25077 0.00177 0.00000 0.05558 0.05560 1.30637 D21 -0.86967 0.00072 0.00000 0.05270 0.05275 -0.81692 D22 -2.93668 -0.00089 0.00000 0.04042 0.04113 -2.89555 D23 -0.95799 -0.00114 0.00000 0.04167 0.04157 -0.91642 D24 -3.07843 -0.00219 0.00000 0.03879 0.03872 -3.03971 D25 1.13775 -0.00380 0.00000 0.02651 0.02710 1.16485 D26 -2.93682 0.00282 0.00000 0.06239 0.06256 -2.87427 D27 1.22593 0.00177 0.00000 0.05951 0.05971 1.28563 D28 -0.84109 0.00016 0.00000 0.04723 0.04809 -0.79300 D29 -0.03125 -0.00126 0.00000 -0.00442 -0.00449 -0.03574 D30 2.99873 -0.00194 0.00000 0.01159 0.01119 3.00992 D31 2.64252 0.00119 0.00000 0.02479 0.02507 2.66758 D32 -0.61069 0.00051 0.00000 0.04080 0.04075 -0.56994 D33 -1.98231 0.00450 0.00000 0.04375 0.04373 -1.93857 D34 1.04767 0.00381 0.00000 0.05976 0.05942 1.10709 D35 1.10589 0.00024 0.00000 0.06062 0.06008 1.16597 D36 -3.06574 0.00181 0.00000 0.06235 0.06211 -3.00362 D37 -1.02457 0.00366 0.00000 0.06597 0.06581 -0.95876 D38 -1.10772 -0.00273 0.00000 0.03474 0.03455 -1.07318 D39 1.00383 -0.00116 0.00000 0.03647 0.03658 1.04041 D40 3.04500 0.00069 0.00000 0.04009 0.04028 3.08528 D41 3.05485 -0.00366 0.00000 0.02481 0.02481 3.07966 D42 -1.11678 -0.00208 0.00000 0.02654 0.02685 -1.08993 D43 0.92439 -0.00023 0.00000 0.03016 0.03055 0.95494 D44 1.44799 -0.00024 0.00000 -0.04806 -0.04735 1.40064 D45 -1.57595 0.00068 0.00000 -0.06505 -0.06404 -1.63999 D46 -1.68478 0.00168 0.00000 -0.05929 -0.05812 -1.74289 D47 1.46750 -0.00044 0.00000 -0.04636 -0.04613 1.42137 D48 1.24187 -0.00200 0.00000 0.14006 0.13989 1.38176 D49 -0.65602 0.00098 0.00000 0.14409 0.14267 -0.51335 D50 -1.16411 -0.00446 0.00000 -0.02311 -0.02266 -1.18677 D51 1.79225 -0.00161 0.00000 -0.04200 -0.04155 1.75069 D52 -2.93477 -0.00306 0.00000 -0.02424 -0.02415 -2.95893 D53 0.02158 -0.00021 0.00000 -0.04313 -0.04305 -0.02147 D54 0.57723 -0.00231 0.00000 -0.02181 -0.02189 0.55535 D55 -2.74960 0.00054 0.00000 -0.04070 -0.04078 -2.79038 D56 -0.83563 0.00029 0.00000 0.07518 0.07580 -0.75983 D57 -2.84013 -0.00005 0.00000 0.06050 0.06100 -2.77914 D58 1.29437 0.00280 0.00000 0.07070 0.07114 1.36552 D59 -2.52790 -0.00200 0.00000 0.07641 0.07677 -2.45113 D60 1.75078 -0.00234 0.00000 0.06173 0.06196 1.81274 D61 -0.39790 0.00051 0.00000 0.07194 0.07211 -0.32579 D62 0.96673 -0.00125 0.00000 0.07878 0.07900 1.04573 D63 -1.03777 -0.00159 0.00000 0.06410 0.06419 -0.97358 D64 3.09674 0.00126 0.00000 0.07431 0.07434 -3.11211 D65 -0.05818 0.00059 0.00000 -0.01440 -0.01422 -0.07241 D66 2.93120 0.00224 0.00000 -0.03685 -0.03713 2.89407 D67 -3.01648 -0.00171 0.00000 0.00691 0.00738 -3.00910 D68 -0.02709 -0.00006 0.00000 -0.01554 -0.01553 -0.04262 D69 1.20861 0.00326 0.00000 0.02021 0.01838 1.22700 D70 2.93578 0.00291 0.00000 0.02371 0.02374 2.95952 D71 -0.60850 0.00261 0.00000 -0.00212 -0.00097 -0.60947 D72 -1.77846 0.00110 0.00000 0.04077 0.03907 -1.73939 D73 -0.05129 0.00074 0.00000 0.04427 0.04442 -0.00687 D74 2.68762 0.00045 0.00000 0.01843 0.01971 2.70733 D75 -1.00210 -0.00363 0.00000 0.04594 0.04575 -0.95635 D76 1.15450 -0.00175 0.00000 0.05972 0.05944 1.21394 D77 -3.10526 -0.00162 0.00000 0.06712 0.06676 -3.03850 D78 0.72978 -0.00110 0.00000 0.06994 0.06952 0.79929 D79 2.88638 0.00078 0.00000 0.08372 0.08321 2.96959 D80 -1.37338 0.00091 0.00000 0.09112 0.09052 -1.28286 D81 -2.79635 -0.00164 0.00000 0.04343 0.04386 -2.75249 D82 -0.63975 0.00025 0.00000 0.05721 0.05755 -0.58220 D83 1.38367 0.00038 0.00000 0.06460 0.06487 1.44854 D84 0.02154 0.00099 0.00000 -0.13607 -0.13526 -0.11372 D85 2.06051 0.00033 0.00000 -0.12566 -0.12504 1.93548 D86 -2.14671 -0.00368 0.00000 -0.14236 -0.14054 -2.28725 D87 -0.22431 -0.00010 0.00000 -0.09417 -0.09506 -0.31937 D88 -2.38210 -0.00130 0.00000 -0.10067 -0.09995 -2.48205 D89 1.84766 0.00039 0.00000 -0.10203 -0.10216 1.74550 D90 1.92569 0.00071 0.00000 -0.10291 -0.10530 1.82040 D91 -0.23209 -0.00049 0.00000 -0.10941 -0.11018 -0.34227 D92 -2.28552 0.00120 0.00000 -0.11076 -0.11239 -2.39791 D93 -2.34672 0.00037 0.00000 -0.09892 -0.09961 -2.44633 D94 1.77868 -0.00083 0.00000 -0.10542 -0.10449 1.67419 D95 -0.27475 0.00086 0.00000 -0.10677 -0.10671 -0.38146 D96 -0.59739 -0.00068 0.00000 -0.12915 -0.12844 -0.72583 D97 1.58114 0.00431 0.00000 -0.11219 -0.11349 1.46765 D98 -2.61827 -0.00029 0.00000 -0.13059 -0.13076 -2.74902 Item Value Threshold Converged? Maximum Force 0.042624 0.000450 NO RMS Force 0.004839 0.000300 NO Maximum Displacement 0.244248 0.001800 NO RMS Displacement 0.054565 0.001200 NO Predicted change in Energy=-1.230866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.107338 -0.113440 0.259004 2 6 0 0.281081 0.756062 -0.981810 3 1 0 -0.030655 1.474382 -1.750297 4 6 0 0.256609 -0.687822 -1.102794 5 1 0 -0.152634 -1.259020 -1.943913 6 6 0 1.399839 -1.205155 -0.286854 7 6 0 1.431494 1.080527 -0.075497 8 8 0 1.775900 -2.313880 0.057127 9 8 0 1.900858 2.101943 0.398038 10 6 0 -1.353527 -1.370492 0.209647 11 6 0 -2.318534 -0.776556 -0.581409 12 6 0 -2.360510 0.641569 -0.635493 13 6 0 -1.486978 1.336095 0.177263 14 1 0 -1.174701 -2.456163 0.147447 15 1 0 -2.900330 -1.381218 -1.292872 16 1 0 -2.941669 1.159053 -1.411871 17 1 0 -1.348576 2.421143 0.061614 18 6 0 -0.871809 -0.716748 1.455363 19 1 0 0.240383 -0.858304 1.560738 20 1 0 -1.334631 -1.235520 2.336995 21 6 0 -1.174938 0.755979 1.509911 22 1 0 -0.328425 1.318519 1.983364 23 1 0 -2.085139 0.909964 2.153096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.372945 0.000000 3 H 3.336088 1.097149 0.000000 4 C 2.368461 1.449151 2.275281 0.000000 5 H 3.357480 2.274711 2.742965 1.096006 0.000000 6 C 1.410800 2.362405 3.371631 1.496786 2.271325 7 C 1.412166 1.500044 2.257866 2.358549 3.387318 8 O 2.234400 3.569093 4.569612 2.509528 2.972564 9 O 2.229324 2.517748 2.956335 3.569151 4.582318 10 C 3.682419 2.934918 3.699281 2.186568 2.468277 11 C 4.553500 3.044214 3.415760 2.628893 2.603903 12 C 4.618640 2.666654 2.713778 2.972366 3.193574 13 C 3.876460 2.192241 2.419812 2.962242 3.607559 14 H 4.033928 3.703095 4.512146 2.595916 2.617548 15 H 5.393730 3.845270 4.074154 3.237775 2.826414 16 H 5.468412 3.276197 2.947536 3.706137 3.729458 17 H 4.290270 2.552843 2.432344 3.687564 4.358442 18 C 3.266585 3.072155 3.973016 2.796129 3.516583 19 H 2.394757 3.012040 4.059291 2.669033 3.549312 20 H 4.174238 4.194208 5.074434 3.829382 4.441153 21 C 3.618563 2.885942 3.529086 3.310607 4.127254 22 H 3.310116 3.078979 3.748758 3.727203 4.700863 23 H 4.712941 3.930689 4.447016 4.317120 5.022404 6 7 8 9 10 6 C 0.000000 7 C 2.295652 0.000000 8 O 1.220253 3.414412 0.000000 9 O 3.414234 1.219766 4.430726 0.000000 10 C 2.802655 3.720906 3.272088 4.762806 0.000000 11 C 3.754565 4.215141 4.419896 5.200802 1.381943 12 C 4.203827 3.858183 5.130720 4.621703 2.403470 13 C 3.873895 2.940524 4.897257 3.480330 2.710068 14 H 2.895150 4.398878 2.955410 5.504379 1.102057 15 H 4.419787 5.129024 4.955752 6.167900 2.156450 16 H 5.069894 4.573469 6.039426 5.254986 3.398545 17 H 4.563469 3.089472 5.672990 3.282360 3.794527 18 C 2.904178 3.298323 3.393561 4.092754 1.487025 19 H 2.208675 2.802691 2.595643 3.587773 2.151356 20 H 3.789832 4.340004 4.004505 5.036526 2.131709 21 C 3.701877 3.067953 4.499118 3.536722 2.498892 22 H 3.809162 2.718982 4.618755 2.845473 3.380486 23 H 4.751016 4.166824 5.449209 4.515442 3.084271 11 12 13 14 15 11 C 0.000000 12 C 1.419777 0.000000 13 C 2.393818 1.380579 0.000000 14 H 2.158857 3.408091 3.805210 0.000000 15 H 1.100128 2.194362 3.397448 2.491550 0.000000 16 H 2.196485 1.099226 2.161670 4.315487 2.543393 17 H 3.402878 2.162603 1.099936 4.881159 4.324410 18 C 2.499006 2.903952 2.495223 2.197260 3.479830 19 H 3.338193 3.719905 3.116595 2.559884 4.275583 20 H 3.113807 3.662182 3.361674 2.511905 3.955828 21 C 2.833743 2.453860 1.486557 3.489150 3.924307 22 H 3.863668 3.383200 2.145822 4.281938 4.963567 23 H 3.221232 2.814976 2.107913 4.022727 4.217671 16 17 18 19 20 16 H 0.000000 17 H 2.510374 0.000000 18 C 4.002996 3.466439 0.000000 19 H 4.799123 3.940423 1.126105 0.000000 20 H 4.729750 4.306824 1.122765 1.795977 0.000000 21 C 3.438112 2.213703 1.504589 2.147470 2.162322 22 H 4.287434 2.439182 2.171718 2.289260 2.767782 23 H 3.674871 2.683371 2.145971 2.980891 2.280391 21 22 23 21 C 0.000000 22 H 1.121246 0.000000 23 H 1.125106 1.811566 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 8 0 -2.140028 -0.061300 0.190890 2 6 0 -0.267040 -0.709752 -1.113830 3 1 0 0.084796 -1.334984 -1.943910 4 6 0 -0.322051 0.738283 -1.099550 5 1 0 0.056148 1.407112 -1.881127 6 6 0 -1.493096 1.113737 -0.246290 7 6 0 -1.398966 -1.179982 -0.249099 8 8 0 -1.930144 2.163212 0.197116 9 8 0 -1.811907 -2.265335 0.124153 10 6 0 1.246336 1.382519 0.281103 11 6 0 2.243621 0.918827 -0.555664 12 6 0 2.363780 -0.483608 -0.741421 13 6 0 1.528834 -1.297817 -0.002554 14 1 0 1.008009 2.457822 0.319220 15 1 0 2.792100 1.618261 -1.203927 16 1 0 2.973568 -0.893691 -1.558909 17 1 0 1.450606 -2.373261 -0.219718 18 6 0 0.799810 0.589864 1.457350 19 1 0 -0.318627 0.659830 1.568327 20 1 0 1.232210 1.048573 2.386445 21 6 0 1.183597 -0.862697 1.376335 22 1 0 0.368783 -1.512520 1.789857 23 1 0 2.100086 -1.026010 2.008190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236942 0.8707025 0.6685107 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 469.7846896112 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.014740 -0.001762 -0.015269 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.434899288566E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 8 -0.002559384 -0.000257112 -0.000056389 2 6 0.008737030 -0.039467188 -0.000783419 3 1 -0.000168702 -0.003878048 0.003700511 4 6 0.009652485 0.039349054 0.004162579 5 1 0.001842881 0.002873897 0.003746735 6 6 -0.009268507 0.008846977 -0.003072347 7 6 -0.007079772 -0.008246258 -0.008277832 8 8 0.002865451 -0.000406479 -0.003764565 9 8 -0.001358369 0.000274366 -0.000625257 10 6 0.001067885 -0.005638014 0.004308144 11 6 -0.004160911 0.019319345 -0.007881992 12 6 -0.004459205 -0.021412548 -0.008137132 13 6 0.001410781 0.006419363 0.003572492 14 1 0.001330002 -0.000745818 -0.000832477 15 1 -0.001082897 0.001950274 0.000240020 16 1 -0.000802342 -0.002132480 -0.000081314 17 1 0.000264942 0.001324243 0.000651237 18 6 0.005632479 -0.007189964 0.002446195 19 1 -0.001586906 -0.002610739 0.004290833 20 1 -0.001715551 -0.000677222 0.000668660 21 6 0.000481932 0.010184072 0.002830776 22 1 0.001383099 -0.000298821 0.000986908 23 1 -0.000426418 0.002419100 0.001907635 ------------------------------------------------------------------- Cartesian Forces: Max 0.039467188 RMS 0.008601882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035935094 RMS 0.004024726 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08233 -0.00981 0.00522 0.00647 0.01031 Eigenvalues --- 0.01073 0.01305 0.01363 0.02039 0.02447 Eigenvalues --- 0.02565 0.02686 0.03107 0.03184 0.03489 Eigenvalues --- 0.03673 0.03863 0.03885 0.04796 0.05146 Eigenvalues --- 0.05598 0.06489 0.06612 0.06920 0.07242 Eigenvalues --- 0.07383 0.07648 0.08813 0.09394 0.09734 Eigenvalues --- 0.10726 0.12004 0.12440 0.14295 0.15595 Eigenvalues --- 0.15904 0.17862 0.18941 0.19443 0.20658 Eigenvalues --- 0.23419 0.24197 0.26521 0.27667 0.29643 Eigenvalues --- 0.29838 0.31627 0.32799 0.34855 0.35623 Eigenvalues --- 0.35825 0.35885 0.36021 0.36193 0.36375 Eigenvalues --- 0.37070 0.37650 0.39701 0.53309 0.56754 Eigenvalues --- 0.62900 1.00463 1.044851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.49618 0.47719 -0.17624 0.16400 0.15951 D8 D6 D54 D60 D61 1 -0.15639 0.14126 -0.14019 0.13723 0.13602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04328 -0.00212 0.00437 -0.08233 2 R2 0.04738 -0.00583 0.00070 -0.00981 3 R3 -0.00336 -0.00258 -0.00045 0.00522 4 R4 0.01123 -0.10471 0.00195 0.00647 5 R5 0.00801 -0.00985 0.00025 0.01031 6 R6 -0.32042 0.47719 -0.00107 0.01073 7 R7 -0.00312 -0.00313 0.00117 0.01305 8 R8 0.01113 -0.01831 -0.00094 0.01363 9 R9 -0.38209 0.49618 0.00156 0.02039 10 R10 0.01010 -0.00734 0.00152 0.02447 11 R11 -0.00511 -0.00554 -0.00015 0.02565 12 R12 0.31720 -0.00757 0.00030 0.02686 13 R13 0.22002 0.03566 0.00174 0.03107 14 R14 0.03870 -0.07845 0.00117 0.03184 15 R15 -0.00461 -0.00195 0.00024 0.03489 16 R16 0.00823 0.00025 -0.00050 0.03673 17 R17 -0.24243 0.15951 0.00017 0.03863 18 R18 -0.00597 0.00952 0.00039 0.03885 19 R19 0.04721 -0.07999 0.00110 0.04796 20 R20 -0.00578 0.00949 0.00059 0.05146 21 R21 -0.00417 -0.00363 0.00025 0.05598 22 R22 0.01728 -0.00120 -0.00022 0.06489 23 R23 -0.01371 0.00944 -0.00052 0.06612 24 R24 -0.00855 0.01467 0.00092 0.06920 25 R25 -0.15752 0.09204 0.00021 0.07242 26 R26 -0.01244 0.00898 -0.00052 0.07383 27 R27 -0.00903 0.01486 0.00004 0.07648 28 A1 0.05268 -0.02000 0.00032 0.08813 29 A2 0.02860 0.05510 -0.00143 0.09394 30 A3 -0.11085 0.01109 -0.00127 0.09734 31 A4 0.00994 -0.09402 -0.00002 0.10726 32 A5 0.01796 0.01555 0.00033 0.12004 33 A6 0.03444 0.00058 -0.00117 0.12440 34 A7 0.06954 -0.05217 -0.00152 0.14295 35 A8 0.02314 0.05142 -0.00041 0.15595 36 A9 0.03328 0.01204 0.00115 0.15904 37 A10 0.01858 0.00524 0.00030 0.17862 38 A11 -0.10986 0.00453 0.00170 0.18941 39 A12 0.01570 -0.10155 -0.00220 0.19443 40 A13 0.07344 -0.04301 0.00456 0.20658 41 A14 -0.05020 -0.00328 -0.00181 0.23419 42 A15 0.05951 -0.02145 -0.00216 0.24197 43 A16 -0.01437 0.02381 0.01233 0.26521 44 A17 -0.03906 -0.00892 -0.00732 0.27667 45 A18 0.04951 -0.01678 0.00038 0.29643 46 A19 -0.00906 0.02542 -0.00230 0.29838 47 A20 -0.06718 0.05938 -0.00360 0.31627 48 A21 -0.07344 0.04718 0.00223 0.32799 49 A22 0.03673 -0.07314 0.00830 0.34855 50 A23 0.01878 -0.02934 0.00624 0.35623 51 A24 0.02730 -0.05832 -0.00035 0.35825 52 A25 0.05188 0.02757 0.00004 0.35885 53 A26 -0.12080 0.01947 -0.00004 0.36021 54 A27 0.03776 0.01103 0.00275 0.36193 55 A28 0.04189 0.02798 0.00199 0.36375 56 A29 -0.01440 -0.00609 0.00022 0.37070 57 A30 -0.02499 -0.02791 -0.00936 0.37650 58 A31 0.05106 0.02197 -0.03846 0.39701 59 A32 -0.02892 -0.02493 -0.00969 0.53309 60 A33 -0.02056 -0.00279 -0.00098 0.56754 61 A34 0.01871 -0.07299 -0.02802 0.62900 62 A35 0.06551 -0.04976 0.00158 1.00463 63 A36 -0.00055 -0.04587 0.00009 1.04485 64 A37 0.04703 0.03388 0.000001000.00000 65 A38 -0.11538 0.02496 0.000001000.00000 66 A39 0.03400 0.01211 0.000001000.00000 67 A40 -0.00198 0.01148 0.000001000.00000 68 A41 -0.02008 -0.02004 0.000001000.00000 69 A42 0.04782 0.00994 0.000001000.00000 70 A43 0.02087 -0.01706 0.000001000.00000 71 A44 -0.04485 0.00694 0.000001000.00000 72 A45 -0.00325 0.00706 0.000001000.00000 73 A46 -0.08867 0.04615 0.000001000.00000 74 A47 0.01780 0.03123 0.000001000.00000 75 A48 0.00474 -0.01281 0.000001000.00000 76 A49 0.00945 -0.02584 0.000001000.00000 77 A50 -0.02559 0.00608 0.000001000.00000 78 A51 0.00252 -0.00141 0.000001000.00000 79 A52 -0.00892 0.00036 0.000001000.00000 80 A53 -0.04841 0.03258 0.000001000.00000 81 D1 -0.15691 0.04634 0.000001000.00000 82 D2 -0.10028 0.05517 0.000001000.00000 83 D3 0.16424 -0.05166 0.000001000.00000 84 D4 0.09620 -0.03851 0.000001000.00000 85 D5 0.00366 -0.00595 0.000001000.00000 86 D6 -0.14322 0.14126 0.000001000.00000 87 D7 -0.04328 0.10006 0.000001000.00000 88 D8 0.15821 -0.15639 0.000001000.00000 89 D9 0.01133 -0.00919 0.000001000.00000 90 D10 0.11127 -0.05039 0.000001000.00000 91 D11 0.05708 -0.10452 0.000001000.00000 92 D12 -0.08980 0.04268 0.000001000.00000 93 D13 0.01014 0.00148 0.000001000.00000 94 D14 -0.01458 -0.11749 0.000001000.00000 95 D15 0.07338 -0.13509 0.000001000.00000 96 D16 -0.10864 0.03825 0.000001000.00000 97 D17 -0.02068 0.02066 0.000001000.00000 98 D18 -0.03405 0.02310 0.000001000.00000 99 D19 0.05391 0.00550 0.000001000.00000 100 D20 0.09432 0.02808 0.000001000.00000 101 D21 0.03419 0.01269 0.000001000.00000 102 D22 -0.02052 0.02534 0.000001000.00000 103 D23 0.05358 0.00343 0.000001000.00000 104 D24 -0.00655 -0.01196 0.000001000.00000 105 D25 -0.06126 0.00069 0.000001000.00000 106 D26 -0.01028 0.00845 0.000001000.00000 107 D27 -0.07040 -0.00694 0.000001000.00000 108 D28 -0.12511 0.00571 0.000001000.00000 109 D29 0.08863 -0.02278 0.000001000.00000 110 D30 0.02114 -0.03722 0.000001000.00000 111 D31 -0.00931 0.13130 0.000001000.00000 112 D32 -0.07680 0.11686 0.000001000.00000 113 D33 0.03436 -0.01578 0.000001000.00000 114 D34 -0.03313 -0.03023 0.000001000.00000 115 D35 -0.07870 0.00446 0.000001000.00000 116 D36 -0.01565 0.01367 0.000001000.00000 117 D37 0.03428 0.00447 0.000001000.00000 118 D38 -0.11414 -0.01328 0.000001000.00000 119 D39 -0.05109 -0.00407 0.000001000.00000 120 D40 -0.00116 -0.01327 0.000001000.00000 121 D41 -0.01325 0.00360 0.000001000.00000 122 D42 0.04980 0.01281 0.000001000.00000 123 D43 0.09973 0.00360 0.000001000.00000 124 D44 -0.03098 0.00397 0.000001000.00000 125 D45 0.04478 0.01823 0.000001000.00000 126 D46 0.06434 -0.01037 0.000001000.00000 127 D47 -0.02697 0.00796 0.000001000.00000 128 D48 0.00660 0.01511 0.000001000.00000 129 D49 -0.10739 0.03567 0.000001000.00000 130 D50 0.03691 -0.02905 0.000001000.00000 131 D51 0.04775 -0.06510 0.000001000.00000 132 D52 -0.01532 0.04507 0.000001000.00000 133 D53 -0.00448 0.00901 0.000001000.00000 134 D54 0.07467 -0.14019 0.000001000.00000 135 D55 0.08551 -0.17624 0.000001000.00000 136 D56 -0.02023 -0.00741 0.000001000.00000 137 D57 -0.03274 0.01809 0.000001000.00000 138 D58 -0.04634 0.01688 0.000001000.00000 139 D59 -0.05637 0.11172 0.000001000.00000 140 D60 -0.06889 0.13723 0.000001000.00000 141 D61 -0.08249 0.13602 0.000001000.00000 142 D62 0.02442 -0.06813 0.000001000.00000 143 D63 0.01191 -0.04262 0.000001000.00000 144 D64 -0.00169 -0.04383 0.000001000.00000 145 D65 0.01023 0.00020 0.000001000.00000 146 D66 0.01842 -0.03659 0.000001000.00000 147 D67 -0.00198 0.03371 0.000001000.00000 148 D68 0.00621 -0.00308 0.000001000.00000 149 D69 -0.07714 0.03647 0.000001000.00000 150 D70 0.01930 -0.06163 0.000001000.00000 151 D71 -0.06265 0.12485 0.000001000.00000 152 D72 -0.08445 0.07562 0.000001000.00000 153 D73 0.01198 -0.02248 0.000001000.00000 154 D74 -0.06997 0.16400 0.000001000.00000 155 D75 0.04427 -0.01526 0.000001000.00000 156 D76 0.02738 0.00574 0.000001000.00000 157 D77 0.02452 -0.01480 0.000001000.00000 158 D78 0.03041 -0.11922 0.000001000.00000 159 D79 0.01352 -0.09823 0.000001000.00000 160 D80 0.01066 -0.11876 0.000001000.00000 161 D81 -0.04308 0.06497 0.000001000.00000 162 D82 -0.05997 0.08597 0.000001000.00000 163 D83 -0.06283 0.06544 0.000001000.00000 164 D84 -0.00754 0.05214 0.000001000.00000 165 D85 -0.02060 0.02480 0.000001000.00000 166 D86 -0.03586 0.02744 0.000001000.00000 167 D87 0.02205 -0.01529 0.000001000.00000 168 D88 0.02224 -0.02629 0.000001000.00000 169 D89 0.04635 -0.02939 0.000001000.00000 170 D90 0.01920 0.01115 0.000001000.00000 171 D91 0.01939 0.00015 0.000001000.00000 172 D92 0.04350 -0.00295 0.000001000.00000 173 D93 0.01715 -0.00149 0.000001000.00000 174 D94 0.01734 -0.01248 0.000001000.00000 175 D95 0.04146 -0.01559 0.000001000.00000 176 D96 0.09186 -0.07974 0.000001000.00000 177 D97 0.09984 -0.04445 0.000001000.00000 178 D98 0.08311 -0.04251 0.000001000.00000 RFO step: Lambda0=2.313577237D-04 Lambda=-9.99308567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.04977127 RMS(Int)= 0.00225952 Iteration 2 RMS(Cart)= 0.00243984 RMS(Int)= 0.00085952 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00085950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66603 -0.00773 0.00000 -0.00604 -0.00658 2.65945 R2 2.66861 -0.00689 0.00000 -0.00294 -0.00268 2.66593 R3 2.07331 -0.00508 0.00000 -0.01117 -0.01117 2.06214 R4 2.73850 -0.03594 0.00000 -0.08034 -0.08041 2.65809 R5 2.83467 -0.01001 0.00000 -0.02844 -0.02778 2.80689 R6 4.14273 0.00417 0.00000 -0.02996 -0.02902 4.11371 R7 2.07115 -0.00506 0.00000 -0.01109 -0.01109 2.06006 R8 2.82851 -0.00890 0.00000 -0.02399 -0.02324 2.80528 R9 4.13201 0.00376 0.00000 -0.04203 -0.04372 4.08830 R10 2.30594 0.00192 0.00000 0.00231 0.00405 2.31000 R11 2.30502 0.00096 0.00000 0.00230 0.00165 2.30667 R12 4.90505 0.00061 0.00000 0.18735 0.18644 5.09150 R13 5.37716 -0.00101 0.00000 0.11964 0.12031 5.49747 R14 2.61149 0.00843 0.00000 0.03436 0.03451 2.64601 R15 2.08259 0.00100 0.00000 0.00246 0.00246 2.08505 R16 2.81007 0.00358 0.00000 0.01549 0.01542 2.82549 R17 2.68299 -0.01957 0.00000 -0.06285 -0.06234 2.62065 R18 2.07894 -0.00065 0.00000 -0.00133 -0.00133 2.07761 R19 2.60892 0.01050 0.00000 0.03961 0.03989 2.64880 R20 2.07724 -0.00052 0.00000 -0.00139 -0.00139 2.07584 R21 2.07858 0.00127 0.00000 0.00262 0.00262 2.08120 R22 2.80919 0.00420 0.00000 0.01836 0.01762 2.82680 R23 2.12803 -0.00133 0.00000 -0.00364 -0.00437 2.12366 R24 2.12172 0.00155 0.00000 0.00102 0.00102 2.12274 R25 2.84326 0.00869 0.00000 0.02775 0.02738 2.87065 R26 2.11885 -0.00054 0.00000 -0.00412 -0.00370 2.11515 R27 2.12614 0.00177 0.00000 0.00365 0.00365 2.12980 A1 1.89928 -0.00820 0.00000 -0.01309 -0.01297 1.88631 A2 2.20069 -0.00208 0.00000 -0.00707 -0.00706 2.19363 A3 2.09381 -0.00068 0.00000 -0.01101 -0.01018 2.08363 A4 1.53874 -0.00202 0.00000 -0.02155 -0.02119 1.51756 A5 1.85346 0.00247 0.00000 0.01101 0.01022 1.86368 A6 1.86936 0.00392 0.00000 0.01419 0.01360 1.88296 A7 1.81507 -0.00162 0.00000 0.02192 0.02150 1.83657 A8 2.20142 -0.00211 0.00000 -0.00777 -0.00779 2.19363 A9 1.86081 0.00366 0.00000 0.01368 0.01445 1.87526 A10 1.84772 0.00285 0.00000 -0.00126 -0.00235 1.84537 A11 2.12166 -0.00178 0.00000 -0.01068 -0.01114 2.11052 A12 1.59377 -0.00117 0.00000 0.01843 0.01947 1.61324 A13 1.69847 -0.00132 0.00000 -0.01075 -0.01153 1.68694 A14 1.90339 0.00060 0.00000 -0.00597 -0.00679 1.89660 A15 2.02582 -0.00029 0.00000 0.00563 0.00575 2.03157 A16 2.35054 -0.00019 0.00000 0.00241 0.00276 2.35330 A17 1.90421 0.00158 0.00000 -0.00373 -0.00361 1.90060 A18 2.01738 -0.00118 0.00000 0.00066 -0.00117 2.01620 A19 2.36143 -0.00042 0.00000 0.00258 0.00397 2.36539 A20 1.01392 0.00155 0.00000 -0.08469 -0.08630 0.92762 A21 1.24957 0.00384 0.00000 0.02705 0.02558 1.27515 A22 1.60725 -0.00219 0.00000 -0.01447 -0.01273 1.59451 A23 1.72562 0.00156 0.00000 0.01256 0.01213 1.73774 A24 1.69816 -0.00044 0.00000 0.00168 -0.00045 1.69772 A25 2.09948 -0.00113 0.00000 -0.00333 -0.00333 2.09615 A26 2.11390 0.00260 0.00000 0.00734 0.00698 2.12089 A27 2.01287 -0.00103 0.00000 -0.00361 -0.00298 2.00989 A28 2.06205 0.00119 0.00000 0.00366 0.00303 2.06508 A29 2.09816 0.00157 0.00000 0.00719 0.00743 2.10559 A30 2.10449 -0.00293 0.00000 -0.00841 -0.00819 2.09631 A31 2.05031 0.00050 0.00000 -0.00091 -0.00129 2.04902 A32 2.10919 -0.00277 0.00000 -0.00904 -0.00889 2.10030 A33 2.11005 0.00210 0.00000 0.00913 0.00936 2.11940 A34 1.63678 -0.00336 0.00000 -0.00049 -0.00001 1.63677 A35 1.67492 0.00211 0.00000 0.01065 0.01131 1.68623 A36 1.77362 0.00050 0.00000 0.00971 0.00855 1.78216 A37 2.11061 -0.00049 0.00000 -0.00197 -0.00179 2.10882 A38 2.05359 0.00279 0.00000 -0.00703 -0.00713 2.04645 A39 2.04070 -0.00197 0.00000 0.00072 0.00042 2.04112 A40 1.92098 -0.00013 0.00000 -0.02049 -0.02088 1.90010 A41 1.89773 0.00065 0.00000 0.01049 0.01066 1.90839 A42 1.97733 -0.00266 0.00000 -0.01213 -0.01228 1.96505 A43 1.84997 -0.00006 0.00000 0.00696 0.00795 1.85792 A44 1.89508 0.00045 0.00000 0.01043 0.00940 1.90448 A45 1.91851 0.00192 0.00000 0.00589 0.00615 1.92466 A46 2.21499 -0.00255 0.00000 -0.03537 -0.03622 2.17877 A47 1.97335 -0.00449 0.00000 -0.02503 -0.02661 1.94674 A48 1.91902 0.00154 0.00000 0.00262 0.00138 1.92040 A49 1.86425 0.00064 0.00000 0.00443 0.00536 1.86960 A50 1.93295 0.00096 0.00000 0.01514 0.01741 1.95036 A51 1.89407 0.00259 0.00000 0.00152 0.00132 1.89539 A52 1.87624 -0.00109 0.00000 0.00211 0.00181 1.87805 A53 2.08790 -0.00444 0.00000 -0.06433 -0.06563 2.02227 D1 0.07396 -0.00142 0.00000 -0.03173 -0.03113 0.04283 D2 -2.99174 -0.00283 0.00000 -0.05454 -0.05347 -3.04521 D3 -0.08297 0.00155 0.00000 0.01880 0.01865 -0.06432 D4 3.07551 0.00246 0.00000 0.04299 0.04213 3.11764 D5 -0.09429 0.00042 0.00000 -0.02352 -0.02355 -0.11785 D6 2.58310 -0.00030 0.00000 -0.03583 -0.03524 2.54786 D7 -1.90444 0.00062 0.00000 -0.04324 -0.04369 -1.94813 D8 -2.69135 0.00089 0.00000 -0.00808 -0.00859 -2.69994 D9 -0.01396 0.00017 0.00000 -0.02038 -0.02028 -0.03423 D10 1.78169 0.00110 0.00000 -0.02780 -0.02872 1.75296 D11 1.66038 -0.00004 0.00000 -0.04372 -0.04378 1.61661 D12 -1.94541 -0.00075 0.00000 -0.05603 -0.05546 -2.00087 D13 -0.14976 0.00017 0.00000 -0.06344 -0.06391 -0.21367 D14 -2.57794 0.00033 0.00000 0.01588 0.01552 -2.56242 D15 0.54201 -0.00083 0.00000 -0.01520 -0.01484 0.52717 D16 0.05935 -0.00072 0.00000 0.00246 0.00229 0.06164 D17 -3.10389 -0.00188 0.00000 -0.02862 -0.02807 -3.13196 D18 2.02867 0.00394 0.00000 0.03179 0.03119 2.05986 D19 -1.13457 0.00278 0.00000 0.00071 0.00083 -1.13373 D20 1.30637 -0.00128 0.00000 0.04503 0.04550 1.35187 D21 -0.81692 -0.00053 0.00000 0.04559 0.04567 -0.77124 D22 -2.89555 0.00080 0.00000 0.03944 0.03973 -2.85582 D23 -0.91642 0.00090 0.00000 0.05761 0.05819 -0.85823 D24 -3.03971 0.00165 0.00000 0.05817 0.05837 -2.98134 D25 1.16485 0.00297 0.00000 0.05202 0.05242 1.21727 D26 -2.87427 -0.00271 0.00000 0.03019 0.03126 -2.84301 D27 1.28563 -0.00196 0.00000 0.03075 0.03143 1.31706 D28 -0.79300 -0.00064 0.00000 0.02460 0.02548 -0.76751 D29 -0.03574 0.00046 0.00000 0.03192 0.03173 -0.00402 D30 3.00992 0.00224 0.00000 0.06082 0.05999 3.06991 D31 2.66758 -0.00042 0.00000 0.02081 0.02133 2.68891 D32 -0.56994 0.00136 0.00000 0.04972 0.04959 -0.52035 D33 -1.93857 -0.00300 0.00000 0.03387 0.03507 -1.90350 D34 1.10709 -0.00122 0.00000 0.06277 0.06334 1.17043 D35 1.16597 -0.00044 0.00000 0.05210 0.05218 1.21815 D36 -3.00362 -0.00182 0.00000 0.04746 0.04775 -2.95587 D37 -0.95876 -0.00265 0.00000 0.04694 0.04730 -0.91145 D38 -1.07318 0.00154 0.00000 0.05372 0.05364 -1.01954 D39 1.04041 0.00016 0.00000 0.04909 0.04921 1.08962 D40 3.08528 -0.00067 0.00000 0.04856 0.04876 3.13404 D41 3.07966 0.00369 0.00000 0.06265 0.06305 -3.14048 D42 -1.08993 0.00230 0.00000 0.05801 0.05862 -1.03132 D43 0.95494 0.00148 0.00000 0.05749 0.05817 1.01310 D44 1.40064 0.00002 0.00000 -0.04124 -0.04174 1.35890 D45 -1.63999 -0.00189 0.00000 -0.07118 -0.07112 -1.71112 D46 -1.74289 0.00016 0.00000 -0.06545 -0.06576 -1.80865 D47 1.42137 0.00135 0.00000 -0.03285 -0.03391 1.38746 D48 1.38176 -0.00044 0.00000 0.10572 0.10561 1.48737 D49 -0.51335 -0.00141 0.00000 0.10274 0.10111 -0.41224 D50 -1.18677 0.00264 0.00000 0.00756 0.00866 -1.17811 D51 1.75069 0.00132 0.00000 0.01983 0.02057 1.77126 D52 -2.95893 0.00232 0.00000 0.00213 0.00266 -2.95627 D53 -0.02147 0.00100 0.00000 0.01441 0.01457 -0.00690 D54 0.55535 0.00114 0.00000 0.00162 0.00114 0.55649 D55 -2.79038 -0.00019 0.00000 0.01389 0.01305 -2.77733 D56 -0.75983 -0.00108 0.00000 0.04875 0.05131 -0.70852 D57 -2.77914 -0.00131 0.00000 0.04575 0.04741 -2.73173 D58 1.36552 -0.00245 0.00000 0.03878 0.04017 1.40569 D59 -2.45113 0.00126 0.00000 0.06337 0.06532 -2.38581 D60 1.81274 0.00103 0.00000 0.06037 0.06142 1.87417 D61 -0.32579 -0.00010 0.00000 0.05340 0.05418 -0.27160 D62 1.04573 0.00020 0.00000 0.06297 0.06408 1.10981 D63 -0.97358 -0.00003 0.00000 0.05997 0.06018 -0.91340 D64 -3.11211 -0.00116 0.00000 0.05300 0.05294 -3.05917 D65 -0.07241 -0.00004 0.00000 -0.01571 -0.01619 -0.08860 D66 2.89407 -0.00093 0.00000 -0.01996 -0.02038 2.87369 D67 -3.00910 0.00073 0.00000 -0.02993 -0.02992 -3.03902 D68 -0.04262 -0.00015 0.00000 -0.03419 -0.03411 -0.07673 D69 1.22700 -0.00237 0.00000 -0.01288 -0.01372 1.21327 D70 2.95952 -0.00204 0.00000 -0.00097 -0.00071 2.95881 D71 -0.60947 -0.00165 0.00000 -0.02228 -0.02200 -0.63148 D72 -1.73939 -0.00097 0.00000 -0.00670 -0.00754 -1.74693 D73 -0.00687 -0.00064 0.00000 0.00521 0.00547 -0.00140 D74 2.70733 -0.00024 0.00000 -0.01610 -0.01582 2.69150 D75 -0.95635 0.00238 0.00000 0.06520 0.06525 -0.89110 D76 1.21394 0.00153 0.00000 0.06874 0.06969 1.28363 D77 -3.03850 0.00139 0.00000 0.07505 0.07555 -2.96295 D78 0.79929 -0.00041 0.00000 0.06802 0.06788 0.86717 D79 2.96959 -0.00126 0.00000 0.07157 0.07231 3.04190 D80 -1.28286 -0.00140 0.00000 0.07788 0.07818 -1.20468 D81 -2.75249 0.00027 0.00000 0.04700 0.04697 -2.70553 D82 -0.58220 -0.00057 0.00000 0.05055 0.05140 -0.53079 D83 1.44854 -0.00072 0.00000 0.05686 0.05727 1.50581 D84 -0.11372 0.00132 0.00000 -0.09077 -0.08874 -0.20246 D85 1.93548 0.00198 0.00000 -0.08497 -0.08252 1.85296 D86 -2.28725 0.00443 0.00000 -0.06911 -0.06608 -2.35334 D87 -0.31937 0.00149 0.00000 -0.07727 -0.07686 -0.39623 D88 -2.48205 0.00206 0.00000 -0.07376 -0.07204 -2.55409 D89 1.74550 0.00127 0.00000 -0.08600 -0.08533 1.66017 D90 1.82040 -0.00014 0.00000 -0.10411 -0.10493 1.71547 D91 -0.34227 0.00043 0.00000 -0.10060 -0.10011 -0.44238 D92 -2.39791 -0.00037 0.00000 -0.11284 -0.11340 -2.51132 D93 -2.44633 0.00109 0.00000 -0.08671 -0.08653 -2.53286 D94 1.67419 0.00166 0.00000 -0.08320 -0.08172 1.59247 D95 -0.38146 0.00087 0.00000 -0.09544 -0.09501 -0.47646 D96 -0.72583 0.00202 0.00000 -0.09136 -0.08927 -0.81510 D97 1.46765 -0.00196 0.00000 -0.11082 -0.11011 1.35754 D98 -2.74902 0.00106 0.00000 -0.09918 -0.09739 -2.84641 Item Value Threshold Converged? Maximum Force 0.035935 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.255564 0.001800 NO RMS Displacement 0.050274 0.001200 NO Predicted change in Energy=-5.797007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.092243 -0.180623 0.268114 2 6 0 0.287408 0.733551 -0.940420 3 1 0 -0.000427 1.468439 -1.694006 4 6 0 0.241780 -0.663534 -1.097241 5 1 0 -0.182421 -1.194234 -1.949773 6 6 0 1.378223 -1.234637 -0.331702 7 6 0 1.427973 1.026443 -0.035122 8 8 0 1.764493 -2.366335 -0.078111 9 8 0 1.922761 2.033883 0.444675 10 6 0 -1.323992 -1.351695 0.227611 11 6 0 -2.308822 -0.769454 -0.579657 12 6 0 -2.360751 0.614057 -0.659576 13 6 0 -1.488486 1.340865 0.162391 14 1 0 -1.140365 -2.438602 0.179464 15 1 0 -2.902219 -1.384514 -1.271257 16 1 0 -2.936395 1.102525 -1.457516 17 1 0 -1.357427 2.425863 0.026323 18 6 0 -0.831610 -0.678220 1.468404 19 1 0 0.287698 -0.768833 1.511336 20 1 0 -1.229367 -1.219822 2.368554 21 6 0 -1.214436 0.790696 1.526159 22 1 0 -0.429444 1.404092 2.036393 23 1 0 -2.165972 0.891007 2.121754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356629 0.000000 3 H 3.308865 1.091239 0.000000 4 C 2.349811 1.406598 2.227128 0.000000 5 H 3.334745 2.226181 2.681112 1.090138 0.000000 6 C 1.407320 2.331132 3.326134 1.484490 2.248420 7 C 1.410749 1.485342 2.233291 2.321889 3.345244 8 O 2.237103 3.540431 4.520127 2.501362 2.944047 9 O 2.227989 2.506737 2.931268 3.532599 4.537169 10 C 3.611608 2.882561 3.660273 2.163433 2.463531 11 C 4.520488 3.021519 3.402738 2.604742 2.565003 12 C 4.617497 2.665688 2.714985 2.932056 3.111213 13 C 3.892008 2.176884 2.382605 2.932253 3.548770 14 H 3.944120 3.654481 4.480438 2.586729 2.645706 15 H 5.363178 3.843094 4.091266 3.230298 2.809608 16 H 5.469138 3.285792 2.968119 3.653705 3.619640 17 H 4.330411 2.550293 2.391160 3.655712 4.288438 18 C 3.199564 3.007945 3.911502 2.781171 3.517336 19 H 2.268914 2.875459 3.919518 2.611104 3.518700 20 H 4.065080 4.131051 5.024086 3.805977 4.443501 21 C 3.668823 2.888393 3.507509 3.334303 4.133655 22 H 3.463674 3.134473 3.755540 3.813828 4.764645 23 H 4.766211 3.926930 4.425273 4.309965 4.985984 6 7 8 9 10 6 C 0.000000 7 C 2.280990 0.000000 8 O 1.222397 3.409697 0.000000 9 O 3.403308 1.220637 4.433990 0.000000 10 C 2.761974 3.646626 3.265226 4.695813 0.000000 11 C 3.724537 4.181555 4.403802 5.178247 1.400206 12 C 4.183909 3.861921 5.122350 4.645831 2.392938 13 C 3.885275 2.940002 4.937920 3.492358 2.698369 14 H 2.837976 4.318442 2.917151 5.427357 1.103360 15 H 4.384907 5.107966 4.915870 6.157134 2.176806 16 H 5.034452 4.590937 6.002841 5.300674 3.385660 17 H 4.583800 3.117789 5.720355 3.329910 3.783065 18 C 2.904022 3.205024 3.461386 3.998759 1.495185 19 H 2.191576 2.629595 2.694305 3.415613 2.141313 20 H 3.753815 4.229045 4.032848 4.921770 2.147086 21 C 3.778294 3.078230 4.627585 3.543603 2.507602 22 H 3.979753 2.807810 4.847743 2.909136 3.415593 23 H 4.806156 4.193674 5.558619 4.564701 3.053919 11 12 13 14 15 11 C 0.000000 12 C 1.386790 0.000000 13 C 2.382652 1.401686 0.000000 14 H 2.174307 3.392942 3.795505 0.000000 15 H 1.099423 2.159081 3.388463 2.513926 0.000000 16 H 2.160738 1.098488 2.185713 4.294765 2.494239 17 H 3.388571 2.181687 1.101322 4.871713 4.311505 18 C 2.526862 2.921738 2.492762 2.203553 3.505998 19 H 3.333792 3.693173 3.070067 2.569315 4.277553 20 H 3.171750 3.716546 3.389900 2.507082 4.009212 21 C 2.840107 2.474404 1.495879 3.499634 3.925008 22 H 3.885882 3.409157 2.153475 4.326650 4.983121 23 H 3.174139 2.801863 2.121430 3.988817 4.151215 16 17 18 19 20 16 H 0.000000 17 H 2.538925 0.000000 18 C 4.020222 3.462862 0.000000 19 H 4.765589 3.888159 1.123790 0.000000 20 H 4.790204 4.335143 1.123305 1.799917 0.000000 21 C 3.459002 2.223449 1.519080 2.165354 2.179916 22 H 4.310818 2.438350 2.195535 2.347676 2.763175 23 H 3.667351 2.720360 2.160986 3.024596 2.322443 21 22 23 21 C 0.000000 22 H 1.119289 0.000000 23 H 1.127039 1.812753 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 8 0 -2.124152 -0.121875 0.211761 2 6 0 -0.244885 -0.661075 -1.104034 3 1 0 0.110589 -1.245044 -1.954575 4 6 0 -0.343321 0.741227 -1.055245 5 1 0 0.017852 1.430993 -1.818249 6 6 0 -1.526134 1.075629 -0.222876 7 6 0 -1.342522 -1.197667 -0.259343 8 8 0 -2.023918 2.112877 0.190139 9 8 0 -1.728147 -2.309466 0.064928 10 6 0 1.154287 1.385257 0.367021 11 6 0 2.187095 1.030493 -0.509349 12 6 0 2.379348 -0.313995 -0.789663 13 6 0 1.592246 -1.238042 -0.088711 14 1 0 0.860307 2.443086 0.476462 15 1 0 2.709216 1.797103 -1.099629 16 1 0 2.995622 -0.619625 -1.646093 17 1 0 1.571566 -2.299285 -0.382388 18 6 0 0.742883 0.491459 1.492831 19 1 0 -0.379459 0.460074 1.540428 20 1 0 1.090269 0.933880 2.465149 21 6 0 1.274084 -0.923342 1.338662 22 1 0 0.559795 -1.681454 1.748375 23 1 0 2.235492 -1.011670 1.920133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324507 0.8732077 0.6715149 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 470.6843215999 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 -0.020545 -0.000604 -0.019272 Ang= -3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.445319310103E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 8 0.003250974 -0.000691115 0.002726548 2 6 -0.004143404 0.006471626 0.000218580 3 1 -0.001129741 0.001243601 -0.001240029 4 6 -0.002893456 -0.006152745 -0.001867535 5 1 -0.000052503 -0.001302465 -0.001472392 6 6 0.001686759 -0.005587616 0.001219060 7 6 0.005103055 0.002843992 -0.001109046 8 8 0.001103616 0.003440289 -0.003056020 9 8 -0.002077680 -0.000173027 0.000296411 10 6 -0.001776458 -0.000142547 -0.000355688 11 6 0.003209713 -0.010455072 0.002772155 12 6 0.004675324 0.010866167 0.001483229 13 6 -0.002743798 -0.000769871 -0.000605557 14 1 0.000503180 0.000586552 -0.000916765 15 1 -0.000098390 -0.001310888 0.000393295 16 1 -0.000869877 0.001320392 0.000788607 17 1 -0.000408600 -0.000515455 0.000560429 18 6 -0.001701173 0.000065069 -0.002105931 19 1 -0.001489591 -0.001171738 0.007398799 20 1 -0.001615430 0.000748826 -0.000700453 21 6 -0.001753738 0.000972353 -0.005800167 22 1 0.002056243 -0.001878845 0.000763866 23 1 0.001164975 0.001592516 0.000608606 ------------------------------------------------------------------- Cartesian Forces: Max 0.010866167 RMS 0.003048557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010579943 RMS 0.001431897 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 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 --- -0.08207 -0.00050 0.00525 0.00626 0.01019 Eigenvalues --- 0.01068 0.01288 0.01407 0.02049 0.02456 Eigenvalues --- 0.02611 0.02730 0.03139 0.03219 0.03492 Eigenvalues --- 0.03708 0.03887 0.04038 0.04763 0.05174 Eigenvalues --- 0.05603 0.06306 0.06555 0.06832 0.07159 Eigenvalues --- 0.07359 0.07550 0.08834 0.09338 0.09659 Eigenvalues --- 0.10839 0.11835 0.12419 0.14243 0.15604 Eigenvalues --- 0.15924 0.17467 0.18734 0.19446 0.20714 Eigenvalues --- 0.23313 0.24195 0.26650 0.27698 0.29577 Eigenvalues --- 0.29892 0.31722 0.32953 0.34951 0.35645 Eigenvalues --- 0.35825 0.35885 0.36021 0.36193 0.36381 Eigenvalues --- 0.37070 0.37708 0.41089 0.53368 0.56713 Eigenvalues --- 0.63659 0.99824 1.050181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 R17 1 0.49580 0.47639 -0.17792 0.16461 0.15698 D8 D54 D6 D60 D15 1 -0.15646 -0.14207 0.14147 0.13625 -0.13521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04183 -0.00194 0.00098 -0.08207 2 R2 0.04695 -0.00601 -0.00213 -0.00050 3 R3 -0.00225 -0.00311 -0.00014 0.00525 4 R4 0.02340 -0.10755 0.00222 0.00626 5 R5 0.01261 -0.01030 0.00009 0.01019 6 R6 -0.31878 0.47639 -0.00092 0.01068 7 R7 -0.00201 -0.00362 0.00209 0.01288 8 R8 0.01614 -0.02002 0.00227 0.01407 9 R9 -0.38283 0.49580 0.00244 0.02049 10 R10 0.01158 -0.00712 0.00178 0.02456 11 R11 -0.00607 -0.00502 -0.00051 0.02611 12 R12 0.29549 -0.00917 0.00104 0.02730 13 R13 0.20212 0.03122 0.00195 0.03139 14 R14 0.03419 -0.07666 0.00050 0.03219 15 R15 -0.00513 -0.00181 -0.00031 0.03492 16 R16 0.00793 0.00044 0.00023 0.03708 17 R17 -0.23680 0.15698 0.00215 0.03887 18 R18 -0.00613 0.00941 -0.00018 0.04038 19 R19 0.04391 -0.07878 0.00146 0.04763 20 R20 -0.00592 0.00939 0.00012 0.05174 21 R21 -0.00469 -0.00344 0.00035 0.05603 22 R22 0.01706 -0.00039 0.00027 0.06306 23 R23 -0.01368 0.00952 -0.00028 0.06555 24 R24 -0.00912 0.01471 -0.00034 0.06832 25 R25 -0.15893 0.09227 0.00036 0.07159 26 R26 -0.01147 0.00855 -0.00054 0.07359 27 R27 -0.00993 0.01494 0.00021 0.07550 28 A1 0.05197 -0.01941 0.00123 0.08834 29 A2 0.02851 0.05504 -0.00113 0.09338 30 A3 -0.10915 0.01226 -0.00016 0.09659 31 A4 0.01473 -0.09398 -0.00103 0.10839 32 A5 0.01325 0.01689 -0.00169 0.11835 33 A6 0.03218 0.00028 -0.00007 0.12419 34 A7 0.06877 -0.05325 0.00038 0.14243 35 A8 0.02159 0.05249 -0.00020 0.15604 36 A9 0.03232 0.01263 -0.00152 0.15924 37 A10 0.02177 0.00471 -0.00019 0.17467 38 A11 -0.10929 0.00415 -0.00082 0.18734 39 A12 0.01506 -0.10238 0.00020 0.19446 40 A13 0.07297 -0.04224 -0.00369 0.20714 41 A14 -0.05064 -0.00334 0.00072 0.23313 42 A15 0.05972 -0.02125 -0.00390 0.24195 43 A16 -0.01268 0.02391 0.00017 0.26650 44 A17 -0.03647 -0.01022 -0.00059 0.27698 45 A18 0.05019 -0.01610 -0.00018 0.29577 46 A19 -0.01027 0.02566 0.00411 0.29892 47 A20 -0.05329 0.05775 0.00475 0.31722 48 A21 -0.07600 0.04642 -0.00188 0.32953 49 A22 0.03870 -0.07195 -0.00122 0.34951 50 A23 0.01671 -0.02892 -0.00091 0.35645 51 A24 0.03053 -0.05991 0.00015 0.35825 52 A25 0.05178 0.02704 0.00012 0.35885 53 A26 -0.12092 0.01862 0.00007 0.36021 54 A27 0.03661 0.01211 0.00018 0.36193 55 A28 0.03938 0.02967 -0.00078 0.36381 56 A29 -0.01426 -0.00617 -0.00001 0.37070 57 A30 -0.02297 -0.02907 0.00226 0.37708 58 A31 0.05098 0.02203 0.01057 0.41089 59 A32 -0.02756 -0.02549 0.00409 0.53368 60 A33 -0.02167 -0.00248 0.00001 0.56713 61 A34 0.01931 -0.07371 0.00910 0.63659 62 A35 0.06527 -0.05044 -0.00414 0.99824 63 A36 0.00018 -0.04616 -0.00166 1.05018 64 A37 0.04464 0.03589 0.000001000.00000 65 A38 -0.11362 0.02684 0.000001000.00000 66 A39 0.03210 0.01260 0.000001000.00000 67 A40 0.00025 0.01357 0.000001000.00000 68 A41 -0.02535 -0.01881 0.000001000.00000 69 A42 0.05190 0.00768 0.000001000.00000 70 A43 0.02327 -0.01807 0.000001000.00000 71 A44 -0.04804 0.00696 0.000001000.00000 72 A45 -0.00358 0.00742 0.000001000.00000 73 A46 -0.08417 0.04630 0.000001000.00000 74 A47 0.01597 0.03439 0.000001000.00000 75 A48 0.00582 -0.01444 0.000001000.00000 76 A49 0.01119 -0.02579 0.000001000.00000 77 A50 -0.02487 0.00369 0.000001000.00000 78 A51 0.00389 -0.00222 0.000001000.00000 79 A52 -0.01148 0.00208 0.000001000.00000 80 A53 -0.03423 0.03156 0.000001000.00000 81 D1 -0.15204 0.04636 0.000001000.00000 82 D2 -0.09517 0.05596 0.000001000.00000 83 D3 0.16236 -0.05156 0.000001000.00000 84 D4 0.09271 -0.03903 0.000001000.00000 85 D5 0.00645 -0.00520 0.000001000.00000 86 D6 -0.14240 0.14147 0.000001000.00000 87 D7 -0.04168 0.10101 0.000001000.00000 88 D8 0.16367 -0.15646 0.000001000.00000 89 D9 0.01482 -0.00980 0.000001000.00000 90 D10 0.11554 -0.05025 0.000001000.00000 91 D11 0.06358 -0.10350 0.000001000.00000 92 D12 -0.08527 0.04316 0.000001000.00000 93 D13 0.01545 0.00270 0.000001000.00000 94 D14 -0.01480 -0.11731 0.000001000.00000 95 D15 0.07676 -0.13521 0.000001000.00000 96 D16 -0.11107 0.03877 0.000001000.00000 97 D17 -0.01951 0.02087 0.000001000.00000 98 D18 -0.03755 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0.000001000.00000 122 D42 0.04231 0.01441 0.000001000.00000 123 D43 0.09200 0.00510 0.000001000.00000 124 D44 -0.01878 0.00352 0.000001000.00000 125 D45 0.05760 0.01815 0.000001000.00000 126 D46 0.07291 -0.00863 0.000001000.00000 127 D47 -0.02111 0.00992 0.000001000.00000 128 D48 -0.01498 0.02252 0.000001000.00000 129 D49 -0.11968 0.03670 0.000001000.00000 130 D50 0.03515 -0.02872 0.000001000.00000 131 D51 0.04536 -0.06457 0.000001000.00000 132 D52 -0.01500 0.04400 0.000001000.00000 133 D53 -0.00479 0.00815 0.000001000.00000 134 D54 0.08021 -0.14207 0.000001000.00000 135 D55 0.09042 -0.17792 0.000001000.00000 136 D56 -0.02438 -0.00784 0.000001000.00000 137 D57 -0.03835 0.01654 0.000001000.00000 138 D58 -0.05113 0.01534 0.000001000.00000 139 D59 -0.06619 0.11186 0.000001000.00000 140 D60 -0.08017 0.13625 0.000001000.00000 141 D61 -0.09294 0.13505 0.000001000.00000 142 D62 0.01949 -0.06853 0.000001000.00000 143 D63 0.00551 -0.04415 0.000001000.00000 144 D64 -0.00727 -0.04534 0.000001000.00000 145 D65 0.01299 0.00038 0.000001000.00000 146 D66 0.02170 -0.03621 0.000001000.00000 147 D67 0.00189 0.03347 0.000001000.00000 148 D68 0.01060 -0.00312 0.000001000.00000 149 D69 -0.07716 0.03719 0.000001000.00000 150 D70 0.01930 -0.06153 0.000001000.00000 151 D71 -0.06381 0.12513 0.000001000.00000 152 D72 -0.08544 0.07667 0.000001000.00000 153 D73 0.01101 -0.02205 0.000001000.00000 154 D74 -0.07209 0.16461 0.000001000.00000 155 D75 0.03626 -0.01605 0.000001000.00000 156 D76 0.01982 0.00276 0.000001000.00000 157 D77 0.01555 -0.01691 0.000001000.00000 158 D78 0.02301 -0.11977 0.000001000.00000 159 D79 0.00656 -0.10096 0.000001000.00000 160 D80 0.00229 -0.12064 0.000001000.00000 161 D81 -0.05165 0.06546 0.000001000.00000 162 D82 -0.06809 0.08427 0.000001000.00000 163 D83 -0.07236 0.06460 0.000001000.00000 164 D84 0.01218 0.04710 0.000001000.00000 165 D85 -0.00487 0.02217 0.000001000.00000 166 D86 -0.02152 0.02453 0.000001000.00000 167 D87 0.02981 -0.01544 0.000001000.00000 168 D88 0.02876 -0.02482 0.000001000.00000 169 D89 0.05536 -0.02818 0.000001000.00000 170 D90 0.03077 0.01159 0.000001000.00000 171 D91 0.02972 0.00220 0.000001000.00000 172 D92 0.05632 -0.00116 0.000001000.00000 173 D93 0.02871 -0.00195 0.000001000.00000 174 D94 0.02766 -0.01133 0.000001000.00000 175 D95 0.05425 -0.01469 0.000001000.00000 176 D96 0.10403 -0.07789 0.000001000.00000 177 D97 0.11114 -0.04137 0.000001000.00000 178 D98 0.09407 -0.04061 0.000001000.00000 RFO step: Lambda0=1.181880202D-05 Lambda=-3.91369213D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.06854095 RMS(Int)= 0.00426003 Iteration 2 RMS(Cart)= 0.00482248 RMS(Int)= 0.00159595 Iteration 3 RMS(Cart)= 0.00002055 RMS(Int)= 0.00159583 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00159583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65945 0.00264 0.00000 0.00238 0.00184 2.66129 R2 2.66593 0.00277 0.00000 -0.00113 -0.00093 2.66500 R3 2.06214 0.00199 0.00000 0.00065 0.00065 2.06279 R4 2.65809 0.00729 0.00000 0.00563 0.00493 2.66302 R5 2.80689 0.00373 0.00000 0.00017 0.00097 2.80786 R6 4.11371 -0.00077 0.00000 0.01097 0.01185 4.12557 R7 2.06006 0.00181 0.00000 0.00129 0.00129 2.06135 R8 2.80528 0.00357 0.00000 -0.00044 0.00067 2.80595 R9 4.08830 0.00043 0.00000 0.02207 0.01898 4.10727 R10 2.31000 -0.00402 0.00000 -0.00174 0.00066 2.31065 R11 2.30667 -0.00134 0.00000 0.00016 -0.00090 2.30577 R12 5.09150 0.00312 0.00000 -0.18072 -0.18087 4.91063 R13 5.49747 0.00045 0.00000 -0.15338 -0.15243 5.34504 R14 2.64601 -0.00418 0.00000 -0.00623 -0.00577 2.64024 R15 2.08505 -0.00045 0.00000 -0.00018 -0.00018 2.08487 R16 2.82549 -0.00067 0.00000 -0.00356 -0.00433 2.82116 R17 2.62065 0.01058 0.00000 0.00377 0.00503 2.62568 R18 2.07761 0.00054 0.00000 -0.00010 -0.00010 2.07751 R19 2.64880 -0.00483 0.00000 -0.00691 -0.00622 2.64259 R20 2.07584 0.00047 0.00000 0.00050 0.00050 2.07634 R21 2.08120 -0.00063 0.00000 0.00103 0.00103 2.08223 R22 2.82680 -0.00201 0.00000 -0.00197 -0.00328 2.82353 R23 2.12366 0.00055 0.00000 0.00357 0.00303 2.12668 R24 2.12274 -0.00035 0.00000 0.00190 0.00190 2.12464 R25 2.87065 0.00129 0.00000 0.00250 0.00207 2.87271 R26 2.11515 0.00109 0.00000 0.00417 0.00460 2.11975 R27 2.12980 -0.00052 0.00000 -0.00090 -0.00090 2.12890 A1 1.88631 -0.00013 0.00000 0.00127 0.00183 1.88814 A2 2.19363 0.00079 0.00000 0.00130 0.00108 2.19471 A3 2.08363 0.00027 0.00000 0.00605 0.00729 2.09092 A4 1.51756 -0.00025 0.00000 0.01791 0.01904 1.53660 A5 1.86368 -0.00106 0.00000 0.00189 0.00111 1.86479 A6 1.88296 0.00018 0.00000 -0.00276 -0.00399 1.87896 A7 1.83657 0.00026 0.00000 -0.03484 -0.03555 1.80102 A8 2.19363 0.00063 0.00000 0.00205 0.00218 2.19581 A9 1.87526 -0.00089 0.00000 -0.00236 -0.00147 1.87380 A10 1.84537 -0.00060 0.00000 0.01638 0.01429 1.85966 A11 2.11052 0.00029 0.00000 -0.00058 -0.00082 2.10970 A12 1.61324 0.00023 0.00000 -0.02802 -0.02636 1.58688 A13 1.68694 0.00032 0.00000 0.01763 0.01601 1.70295 A14 1.89660 0.00104 0.00000 0.00089 -0.00008 1.89652 A15 2.03157 -0.00092 0.00000 0.00325 0.00257 2.03413 A16 2.35330 -0.00012 0.00000 -0.00451 -0.00295 2.35036 A17 1.90060 0.00106 0.00000 -0.00054 -0.00057 1.90003 A18 2.01620 -0.00035 0.00000 0.00916 0.00671 2.02292 A19 2.36539 -0.00067 0.00000 -0.00800 -0.00558 2.35981 A20 0.92762 0.00079 0.00000 0.10108 0.09829 1.02590 A21 1.27515 0.00001 0.00000 -0.04508 -0.04924 1.22591 A22 1.59451 -0.00038 0.00000 0.01078 0.01373 1.60824 A23 1.73774 -0.00024 0.00000 -0.01293 -0.01351 1.72423 A24 1.69772 0.00088 0.00000 0.00875 0.00503 1.70274 A25 2.09615 0.00030 0.00000 0.00044 0.00062 2.09677 A26 2.12089 -0.00088 0.00000 -0.00437 -0.00513 2.11575 A27 2.00989 0.00047 0.00000 0.00133 0.00233 2.01222 A28 2.06508 -0.00043 0.00000 0.00178 0.00062 2.06571 A29 2.10559 -0.00093 0.00000 0.00114 0.00161 2.10721 A30 2.09631 0.00144 0.00000 -0.00129 -0.00074 2.09556 A31 2.04902 -0.00002 0.00000 0.00531 0.00449 2.05351 A32 2.10030 0.00119 0.00000 -0.00251 -0.00219 2.09811 A33 2.11940 -0.00109 0.00000 -0.00364 -0.00315 2.11625 A34 1.63677 -0.00029 0.00000 -0.00886 -0.00716 1.62961 A35 1.68623 -0.00006 0.00000 -0.00010 0.00131 1.68754 A36 1.78216 0.00038 0.00000 -0.00902 -0.01272 1.76944 A37 2.10882 0.00027 0.00000 -0.00307 -0.00279 2.10603 A38 2.04645 -0.00064 0.00000 0.01891 0.01903 2.06548 A39 2.04112 0.00037 0.00000 -0.00798 -0.00830 2.03282 A40 1.90010 0.00089 0.00000 0.02260 0.02120 1.92130 A41 1.90839 -0.00085 0.00000 -0.01463 -0.01432 1.89407 A42 1.96505 0.00063 0.00000 0.01050 0.00928 1.97433 A43 1.85792 0.00010 0.00000 -0.00633 -0.00457 1.85335 A44 1.90448 -0.00126 0.00000 -0.00424 -0.00461 1.89987 A45 1.92466 0.00047 0.00000 -0.00836 -0.00758 1.91708 A46 2.17877 -0.00074 0.00000 0.04223 0.03672 2.21549 A47 1.94674 0.00150 0.00000 0.02008 0.01646 1.96320 A48 1.92040 0.00007 0.00000 0.00715 0.00462 1.92502 A49 1.86960 -0.00063 0.00000 -0.00124 0.00103 1.87063 A50 1.95036 -0.00092 0.00000 -0.02127 -0.01696 1.93340 A51 1.89539 -0.00008 0.00000 0.00435 0.00427 1.89967 A52 1.87805 0.00002 0.00000 -0.00935 -0.00988 1.86817 A53 2.02227 0.00022 0.00000 0.07699 0.07255 2.09481 D1 0.04283 -0.00006 0.00000 0.00270 0.00347 0.04630 D2 -3.04521 0.00000 0.00000 0.00869 0.01035 -3.03486 D3 -0.06432 0.00019 0.00000 0.01151 0.01103 -0.05329 D4 3.11764 -0.00063 0.00000 -0.00076 -0.00264 3.11500 D5 -0.11785 0.00018 0.00000 0.04353 0.04346 -0.07438 D6 2.54786 0.00025 0.00000 0.04122 0.04281 2.59067 D7 -1.94813 0.00006 0.00000 0.06619 0.06562 -1.88250 D8 -2.69994 0.00021 0.00000 0.02504 0.02388 -2.67606 D9 -0.03423 0.00028 0.00000 0.02274 0.02323 -0.01101 D10 1.75296 0.00009 0.00000 0.04771 0.04604 1.79900 D11 1.61661 0.00035 0.00000 0.06540 0.06579 1.68240 D12 -2.00087 0.00041 0.00000 0.06310 0.06514 -1.93573 D13 -0.21367 0.00022 0.00000 0.08806 0.08795 -0.12572 D14 -2.56242 -0.00051 0.00000 -0.03720 -0.03783 -2.60024 D15 0.52717 0.00057 0.00000 -0.02072 -0.01991 0.50726 D16 0.06164 -0.00030 0.00000 -0.02180 -0.02185 0.03979 D17 -3.13196 0.00078 0.00000 -0.00533 -0.00393 -3.13589 D18 2.05986 -0.00045 0.00000 -0.03997 -0.04162 2.01824 D19 -1.13373 0.00063 0.00000 -0.02349 -0.02370 -1.15744 D20 1.35187 -0.00001 0.00000 -0.06775 -0.06685 1.28502 D21 -0.77124 -0.00022 0.00000 -0.06305 -0.06294 -0.83418 D22 -2.85582 -0.00069 0.00000 -0.05231 -0.05144 -2.90726 D23 -0.85823 -0.00080 0.00000 -0.07516 -0.07426 -0.93249 D24 -2.98134 -0.00101 0.00000 -0.07045 -0.07035 -3.05169 D25 1.21727 -0.00147 0.00000 -0.05972 -0.05885 1.15841 D26 -2.84301 0.00022 0.00000 -0.05965 -0.05759 -2.90060 D27 1.31706 0.00001 0.00000 -0.05494 -0.05369 1.26338 D28 -0.76751 -0.00046 0.00000 -0.04421 -0.04219 -0.80970 D29 -0.00402 -0.00013 0.00000 -0.01649 -0.01725 -0.02127 D30 3.06991 -0.00023 0.00000 -0.02365 -0.02563 3.04428 D31 2.68891 0.00007 0.00000 -0.01776 -0.01686 2.67205 D32 -0.52035 -0.00003 0.00000 -0.02493 -0.02524 -0.54559 D33 -1.90350 0.00059 0.00000 -0.04008 -0.03830 -1.94180 D34 1.17043 0.00049 0.00000 -0.04724 -0.04667 1.12375 D35 1.21815 0.00000 0.00000 -0.07610 -0.07638 1.14177 D36 -2.95587 0.00020 0.00000 -0.07504 -0.07470 -3.03057 D37 -0.91145 0.00085 0.00000 -0.07440 -0.07412 -0.98558 D38 -1.01954 -0.00061 0.00000 -0.07184 -0.07219 -1.09173 D39 1.08962 -0.00041 0.00000 -0.07078 -0.07052 1.01910 D40 3.13404 0.00025 0.00000 -0.07014 -0.06994 3.06410 D41 -3.14048 -0.00097 0.00000 -0.06882 -0.06880 3.07391 D42 -1.03132 -0.00077 0.00000 -0.06776 -0.06712 -1.09844 D43 1.01310 -0.00012 0.00000 -0.06712 -0.06655 0.94655 D44 1.35890 0.00057 0.00000 0.05273 0.05269 1.41159 D45 -1.71112 0.00062 0.00000 0.06040 0.06166 -1.64946 D46 -1.80865 0.00006 0.00000 0.10076 0.10140 -1.70726 D47 1.38746 -0.00111 0.00000 0.08373 0.08273 1.47020 D48 1.48737 -0.00192 0.00000 -0.17879 -0.17775 1.30962 D49 -0.41224 -0.00122 0.00000 -0.15840 -0.16061 -0.57285 D50 -1.17811 -0.00080 0.00000 -0.00502 -0.00332 -1.18143 D51 1.77126 -0.00012 0.00000 0.00441 0.00556 1.77682 D52 -2.95627 -0.00034 0.00000 0.00354 0.00412 -2.95215 D53 -0.00690 0.00034 0.00000 0.01297 0.01301 0.00611 D54 0.55649 -0.00011 0.00000 0.01150 0.01047 0.56696 D55 -2.77733 0.00057 0.00000 0.02093 0.01936 -2.75797 D56 -0.70852 -0.00062 0.00000 -0.09338 -0.08958 -0.79810 D57 -2.73173 -0.00077 0.00000 -0.09034 -0.08782 -2.81955 D58 1.40569 -0.00119 0.00000 -0.07626 -0.07411 1.33158 D59 -2.38581 -0.00056 0.00000 -0.11087 -0.10802 -2.49383 D60 1.87417 -0.00070 0.00000 -0.10783 -0.10626 1.76790 D61 -0.27160 -0.00113 0.00000 -0.09375 -0.09255 -0.36415 D62 1.10981 -0.00032 0.00000 -0.10317 -0.10171 1.00809 D63 -0.91340 -0.00047 0.00000 -0.10013 -0.09995 -1.01336 D64 -3.05917 -0.00089 0.00000 -0.08605 -0.08624 3.13777 D65 -0.08860 0.00024 0.00000 0.02793 0.02720 -0.06140 D66 2.87369 0.00064 0.00000 0.02239 0.02171 2.89540 D67 -3.03902 -0.00017 0.00000 0.01828 0.01811 -3.02091 D68 -0.07673 0.00023 0.00000 0.01274 0.01262 -0.06412 D69 1.21327 0.00031 0.00000 0.00309 0.00078 1.21406 D70 2.95881 0.00010 0.00000 -0.00304 -0.00255 2.95626 D71 -0.63148 0.00017 0.00000 0.01428 0.01547 -0.61600 D72 -1.74693 -0.00036 0.00000 0.00856 0.00622 -1.74071 D73 -0.00140 -0.00056 0.00000 0.00243 0.00289 0.00149 D74 2.69150 -0.00049 0.00000 0.01975 0.02091 2.71241 D75 -0.89110 -0.00017 0.00000 -0.08883 -0.08900 -0.98010 D76 1.28363 -0.00023 0.00000 -0.09671 -0.09570 1.18794 D77 -2.96295 -0.00053 0.00000 -0.10475 -0.10442 -3.06737 D78 0.86717 -0.00049 0.00000 -0.09830 -0.09883 0.76834 D79 3.04190 -0.00056 0.00000 -0.10618 -0.10553 2.93638 D80 -1.20468 -0.00085 0.00000 -0.11421 -0.11425 -1.31893 D81 -2.70553 -0.00044 0.00000 -0.08073 -0.08050 -2.78603 D82 -0.53079 -0.00051 0.00000 -0.08861 -0.08720 -0.61799 D83 1.50581 -0.00080 0.00000 -0.09665 -0.09592 1.40989 D84 -0.20246 0.00205 0.00000 0.15288 0.15618 -0.04628 D85 1.85296 0.00156 0.00000 0.14387 0.14769 2.00064 D86 -2.35334 0.00151 0.00000 0.12819 0.13383 -2.21951 D87 -0.39623 0.00051 0.00000 0.12692 0.12669 -0.26954 D88 -2.55409 -0.00001 0.00000 0.11841 0.12115 -2.43294 D89 1.66017 0.00057 0.00000 0.13993 0.14061 1.80077 D90 1.71547 0.00117 0.00000 0.15944 0.15662 1.87209 D91 -0.44238 0.00065 0.00000 0.15094 0.15107 -0.29131 D92 -2.51132 0.00122 0.00000 0.17246 0.17053 -2.34078 D93 -2.53286 0.00082 0.00000 0.14451 0.14418 -2.38868 D94 1.59247 0.00030 0.00000 0.13601 0.13864 1.73111 D95 -0.47646 0.00088 0.00000 0.15753 0.15810 -0.31837 D96 -0.81510 0.00046 0.00000 0.14300 0.14616 -0.66894 D97 1.35754 0.00179 0.00000 0.15898 0.15861 1.51616 D98 -2.84641 0.00116 0.00000 0.14593 0.14806 -2.69836 Item Value Threshold Converged? Maximum Force 0.010580 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.301771 0.001800 NO RMS Displacement 0.068216 0.001200 NO Predicted change in Energy=-3.364213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.085912 -0.089390 0.283393 2 6 0 0.275678 0.734414 -0.979919 3 1 0 -0.046329 1.433154 -1.754273 4 6 0 0.263013 -0.671016 -1.082290 5 1 0 -0.130142 -1.246308 -1.921552 6 6 0 1.394942 -1.184625 -0.270065 7 6 0 1.409957 1.091011 -0.088844 8 8 0 1.785251 -2.297221 0.053804 9 8 0 1.877381 2.131870 0.343490 10 6 0 -1.348433 -1.370531 0.197520 11 6 0 -2.318527 -0.760304 -0.601593 12 6 0 -2.361688 0.627862 -0.642949 13 6 0 -1.475370 1.329650 0.180122 14 1 0 -1.167903 -2.456008 0.117886 15 1 0 -2.914691 -1.351297 -1.311478 16 1 0 -2.943154 1.139993 -1.421971 17 1 0 -1.342360 2.417316 0.064332 18 6 0 -0.880641 -0.737533 1.466066 19 1 0 0.222367 -0.914457 1.602368 20 1 0 -1.389058 -1.248559 2.328876 21 6 0 -1.148861 0.757771 1.521323 22 1 0 -0.278891 1.301569 1.974859 23 1 0 -2.038007 0.943558 2.187691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356175 0.000000 3 H 3.319138 1.091582 0.000000 4 C 2.350818 1.409210 2.230422 0.000000 5 H 3.333338 2.230386 2.685987 1.090822 0.000000 6 C 1.408295 2.332242 3.336600 1.484846 2.248799 7 C 1.410256 1.485855 2.238634 2.325328 3.345711 8 O 2.240006 3.540932 4.532055 2.500493 2.945366 9 O 2.231836 2.503946 2.930780 3.534855 4.535708 10 C 3.666527 2.907729 3.655901 2.173474 2.447474 11 C 4.542292 3.017815 3.361965 2.627430 2.601445 12 C 4.599316 2.660940 2.691546 2.961276 3.182316 13 C 3.834980 2.183156 2.407230 2.935698 3.586396 14 H 4.026859 3.669863 4.459651 2.583436 2.588364 15 H 5.398339 3.826039 4.022032 3.257777 2.852530 16 H 5.450794 3.274261 2.930523 3.697924 3.722506 17 H 4.252601 2.557473 2.440409 3.664663 4.339971 18 C 3.258718 3.080023 3.972221 2.794009 3.506858 19 H 2.427598 3.064281 4.104938 2.695979 3.557021 20 H 4.195603 4.201386 5.066222 3.833920 4.432946 21 C 3.565657 2.878552 3.521540 3.288406 4.111874 22 H 3.223060 3.059399 3.738693 3.678438 4.657877 23 H 4.658330 3.928184 4.443598 4.312112 5.032031 6 7 8 9 10 6 C 0.000000 7 C 2.282889 0.000000 8 O 1.222744 3.411936 0.000000 9 O 3.407101 1.220158 4.439511 0.000000 10 C 2.789140 3.708086 3.270991 4.763821 0.000000 11 C 3.752307 4.194266 4.430875 5.183001 1.397154 12 C 4.187650 3.840162 5.122370 4.604867 2.393041 13 C 3.842257 2.907646 4.878709 3.451258 2.703219 14 H 2.887056 4.389697 2.958114 5.511196 1.103265 15 H 4.436807 5.114908 4.984800 6.151043 2.174996 16 H 5.054682 4.552933 6.029110 5.228597 3.386534 17 H 4.536366 3.059052 5.657643 3.244402 3.790192 18 C 2.896950 3.317854 3.396188 4.135256 1.492891 19 H 2.225742 2.879665 2.598595 3.688354 2.156158 20 H 3.809098 4.376464 4.043746 5.102811 2.135230 21 C 3.667819 3.041584 4.482812 3.526127 2.514349 22 H 3.744670 2.674960 4.571916 2.828475 3.382746 23 H 4.728093 4.134345 5.447332 4.488143 3.129105 11 12 13 14 15 11 C 0.000000 12 C 1.389453 0.000000 13 C 2.385352 1.398396 0.000000 14 H 2.171865 3.393265 3.798634 0.000000 15 H 1.099373 2.160975 3.388804 2.512914 0.000000 16 H 2.162015 1.098752 2.181069 4.295800 2.493902 17 H 3.390225 2.177480 1.101869 4.876740 4.309004 18 C 2.518581 2.916461 2.506113 2.203013 3.496972 19 H 3.367098 3.754669 3.152953 2.552042 4.303773 20 H 3.112869 3.646739 3.357344 2.528897 3.948453 21 C 2.859973 2.484330 1.494146 3.506904 3.948555 22 H 3.879374 3.412454 2.157181 4.284633 4.978468 23 H 3.280540 2.866523 2.120368 4.074092 4.275408 16 17 18 19 20 16 H 0.000000 17 H 2.530452 0.000000 18 C 4.014949 3.482974 0.000000 19 H 4.836106 3.989315 1.125393 0.000000 20 H 4.710546 4.309173 1.124311 1.798924 0.000000 21 C 3.468221 2.216833 1.520174 2.164066 2.176051 22 H 4.320053 2.454785 2.186072 2.302342 2.803739 23 H 3.726598 2.676665 2.164787 2.983976 2.290512 21 22 23 21 C 0.000000 22 H 1.121721 0.000000 23 H 1.126563 1.807750 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 8 0 -2.120791 -0.054598 0.215024 2 6 0 -0.272600 -0.692586 -1.099784 3 1 0 0.081930 -1.310827 -1.926608 4 6 0 -0.321279 0.715723 -1.086784 5 1 0 0.048653 1.374431 -1.873643 6 6 0 -1.476939 1.111322 -0.242558 7 6 0 -1.392677 -1.170005 -0.248160 8 8 0 -1.916573 2.175599 0.168708 9 8 0 -1.815238 -2.262136 0.094588 10 6 0 1.254308 1.377333 0.256267 11 6 0 2.252489 0.877424 -0.583832 12 6 0 2.356591 -0.499486 -0.738304 13 6 0 1.499564 -1.304253 0.018906 14 1 0 1.026585 2.456809 0.264520 15 1 0 2.824179 1.549981 -1.239161 16 1 0 2.962161 -0.920262 -1.552852 17 1 0 1.414701 -2.383513 -0.186303 18 6 0 0.811124 0.622727 1.465764 19 1 0 -0.298964 0.739769 1.608995 20 1 0 1.294195 1.082907 2.370724 21 6 0 1.144490 -0.858997 1.400261 22 1 0 0.297917 -1.475446 1.802209 23 1 0 2.039033 -1.059969 2.054897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242510 0.8764499 0.6731953 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 470.4677621489 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999436 0.024582 0.001334 0.022853 Ang= 3.85 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) = -0.473819005314E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 8 0.002463654 -0.001016213 0.003145909 2 6 -0.002219339 0.000182877 -0.000968487 3 1 -0.001268134 0.000814748 -0.000383080 4 6 -0.001967212 -0.000479546 -0.002532213 5 1 -0.000180342 -0.000856090 -0.000808635 6 6 0.000236295 -0.003974351 0.002687295 7 6 0.002170317 0.000487661 -0.000988133 8 8 0.001716212 0.004281976 -0.003542720 9 8 -0.000741447 0.000131186 0.000607127 10 6 -0.001490569 -0.000220212 0.000474850 11 6 0.002952542 -0.009284152 0.002375226 12 6 0.004784894 0.009398156 0.001674680 13 6 -0.002454263 -0.000163244 0.000248136 14 1 0.000520799 0.000543218 -0.000558611 15 1 0.000018656 -0.001132869 0.000139691 16 1 -0.000850395 0.001143543 0.000741291 17 1 -0.000192002 -0.000498472 0.000351758 18 6 -0.000642323 0.000628598 -0.001104196 19 1 -0.001996175 -0.001908498 0.003613475 20 1 -0.001063820 0.000481330 -0.000462083 21 6 -0.001416449 0.001261716 -0.004364460 22 1 0.001008917 -0.000912510 -0.000472183 23 1 0.000610184 0.001091146 0.000125363 ------------------------------------------------------------------- Cartesian Forces: Max 0.009398156 RMS 0.002346616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008900103 RMS 0.001119146 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 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08097 0.00185 0.00433 0.00600 0.00995 Eigenvalues --- 0.01044 0.01265 0.01296 0.01992 0.02411 Eigenvalues --- 0.02474 0.02674 0.03040 0.03199 0.03501 Eigenvalues --- 0.03655 0.03848 0.03856 0.04824 0.05164 Eigenvalues --- 0.05591 0.06510 0.06616 0.06871 0.07218 Eigenvalues --- 0.07355 0.07697 0.08753 0.09430 0.09709 Eigenvalues --- 0.10664 0.12018 0.12364 0.14307 0.15621 Eigenvalues --- 0.15954 0.18013 0.18914 0.19404 0.20792 Eigenvalues --- 0.23412 0.24386 0.26698 0.27641 0.29601 Eigenvalues --- 0.30084 0.31854 0.32834 0.34922 0.35657 Eigenvalues --- 0.35826 0.35885 0.36021 0.36197 0.36386 Eigenvalues --- 0.37070 0.37763 0.42146 0.53488 0.56726 Eigenvalues --- 0.64146 1.00705 1.041821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D55 D8 1 0.49350 0.47905 0.17386 -0.17044 -0.15752 D15 R17 D6 D54 D31 1 -0.15330 0.14983 0.14537 -0.13947 0.13757 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04229 -0.00232 0.00201 -0.08097 2 R2 0.04606 -0.00620 -0.00241 0.00185 3 R3 -0.00244 -0.00386 0.00209 0.00433 4 R4 0.02419 -0.10675 -0.00046 0.00600 5 R5 0.01056 -0.01375 -0.00114 0.00995 6 R6 -0.32872 0.47905 -0.00033 0.01044 7 R7 -0.00227 -0.00426 0.00147 0.01265 8 R8 0.01302 -0.02100 -0.00038 0.01296 9 R9 -0.38498 0.49350 -0.00172 0.01992 10 R10 0.00705 -0.00665 0.00107 0.02411 11 R11 -0.00517 -0.00534 0.00057 0.02474 12 R12 0.31585 0.00177 -0.00030 0.02674 13 R13 0.22040 0.03889 0.00111 0.03040 14 R14 0.03816 -0.07387 0.00073 0.03199 15 R15 -0.00537 -0.00166 0.00001 0.03501 16 R16 0.00898 0.00268 0.00012 0.03655 17 R17 -0.23290 0.14983 0.00011 0.03848 18 R18 -0.00643 0.00920 0.00094 0.03856 19 R19 0.04481 -0.07431 0.00058 0.04824 20 R20 -0.00629 0.00925 0.00023 0.05164 21 R21 -0.00505 -0.00308 -0.00010 0.05591 22 R22 0.01656 0.00312 0.00027 0.06510 23 R23 -0.01480 0.00906 -0.00045 0.06616 24 R24 -0.00982 0.01468 0.00058 0.06871 25 R25 -0.15682 0.09020 0.00010 0.07218 26 R26 -0.01337 0.00910 -0.00070 0.07355 27 R27 -0.01033 0.01503 0.00042 0.07697 28 A1 0.05138 -0.01721 0.00067 0.08753 29 A2 0.02646 0.05639 -0.00161 0.09430 30 A3 -0.10874 0.01010 -0.00111 0.09709 31 A4 0.01377 -0.09453 -0.00078 0.10664 32 A5 0.01583 0.01699 -0.00106 0.12018 33 A6 0.03436 -0.00155 -0.00031 0.12364 34 A7 0.06942 -0.05499 -0.00035 0.14307 35 A8 0.02066 0.05301 -0.00001 0.15621 36 A9 0.02923 0.01396 -0.00133 0.15954 37 A10 0.01748 0.00542 -0.00007 0.18013 38 A11 -0.10714 0.00290 -0.00015 0.18914 39 A12 0.02038 -0.10229 -0.00050 0.19404 40 A13 0.07458 -0.04450 -0.00263 0.20792 41 A14 -0.04824 -0.00585 0.00024 0.23412 42 A15 0.05903 -0.01889 -0.00513 0.24386 43 A16 -0.01479 0.02445 -0.00056 0.26698 44 A17 -0.03914 -0.01042 -0.00091 0.27641 45 A18 0.05146 -0.01613 0.00031 0.29601 46 A19 -0.01014 0.02590 0.00464 0.30084 47 A20 -0.06583 0.05438 0.00487 0.31854 48 A21 -0.07112 0.03933 0.00158 0.32834 49 A22 0.03793 -0.07129 -0.00182 0.34922 50 A23 0.02257 -0.03068 -0.00044 0.35657 51 A24 0.02848 -0.05737 0.00014 0.35826 52 A25 0.04982 0.02749 0.00000 0.35885 53 A26 -0.12022 0.02048 0.00008 0.36021 54 A27 0.03674 0.01033 0.00049 0.36197 55 A28 0.03984 0.02832 -0.00082 0.36386 56 A29 -0.01507 -0.00352 0.00001 0.37070 57 A30 -0.02262 -0.02932 0.00235 0.37763 58 A31 0.04803 0.02225 -0.00719 0.42146 59 A32 -0.02554 -0.02747 0.00193 0.53488 60 A33 -0.02026 -0.00243 -0.00038 0.56726 61 A34 0.02094 -0.07039 0.00444 0.64146 62 A35 0.06595 -0.04760 -0.00444 1.00705 63 A36 0.00213 -0.04691 -0.00082 1.04182 64 A37 0.04561 0.03167 0.000001000.00000 65 A38 -0.11591 0.02629 0.000001000.00000 66 A39 0.03336 0.01164 0.000001000.00000 67 A40 -0.00058 0.00910 0.000001000.00000 68 A41 -0.01765 -0.02120 0.000001000.00000 69 A42 0.04425 0.01197 0.000001000.00000 70 A43 0.01832 -0.01337 0.000001000.00000 71 A44 -0.04311 0.00801 0.000001000.00000 72 A45 -0.00246 0.00385 0.000001000.00000 73 A46 -0.08985 0.04676 0.000001000.00000 74 A47 0.01954 0.02817 0.000001000.00000 75 A48 0.00411 -0.01156 0.000001000.00000 76 A49 0.00747 -0.02308 0.000001000.00000 77 A50 -0.02697 0.00804 0.000001000.00000 78 A51 0.00221 -0.00259 0.000001000.00000 79 A52 -0.00644 -0.00137 0.000001000.00000 80 A53 -0.05294 0.03527 0.000001000.00000 81 D1 -0.15103 0.03837 0.000001000.00000 82 D2 -0.09478 0.04139 0.000001000.00000 83 D3 0.15753 -0.04421 0.000001000.00000 84 D4 0.08997 -0.02456 0.000001000.00000 85 D5 0.00331 -0.00227 0.000001000.00000 86 D6 -0.14905 0.14537 0.000001000.00000 87 D7 -0.04781 0.10321 0.000001000.00000 88 D8 0.16209 -0.15752 0.000001000.00000 89 D9 0.00973 -0.00988 0.000001000.00000 90 D10 0.11096 -0.05203 0.000001000.00000 91 D11 0.06080 -0.10191 0.000001000.00000 92 D12 -0.09156 0.04573 0.000001000.00000 93 D13 0.00968 0.00357 0.000001000.00000 94 D14 -0.00333 -0.12704 0.000001000.00000 95 D15 0.08415 -0.15330 0.000001000.00000 96 D16 -0.10401 0.03408 0.000001000.00000 97 D17 -0.01652 0.00783 0.000001000.00000 98 D18 -0.02970 0.01521 0.000001000.00000 99 D19 0.05778 -0.01105 0.000001000.00000 100 D20 0.09339 0.02554 0.000001000.00000 101 D21 0.03412 0.01225 0.000001000.00000 102 D22 -0.02079 0.02550 0.000001000.00000 103 D23 0.05321 0.00090 0.000001000.00000 104 D24 -0.00606 -0.01240 0.000001000.00000 105 D25 -0.06097 0.00086 0.000001000.00000 106 D26 -0.00862 0.00689 0.000001000.00000 107 D27 -0.06789 -0.00641 0.000001000.00000 108 D28 -0.12279 0.00685 0.000001000.00000 109 D29 0.08695 -0.01754 0.000001000.00000 110 D30 0.01949 -0.02390 0.000001000.00000 111 D31 -0.01701 0.13757 0.000001000.00000 112 D32 -0.08448 0.13121 0.000001000.00000 113 D33 0.03220 -0.00999 0.000001000.00000 114 D34 -0.03526 -0.01635 0.000001000.00000 115 D35 -0.07613 0.00161 0.000001000.00000 116 D36 -0.01449 0.01103 0.000001000.00000 117 D37 0.03567 0.00086 0.000001000.00000 118 D38 -0.11065 -0.01681 0.000001000.00000 119 D39 -0.04901 -0.00738 0.000001000.00000 120 D40 0.00115 -0.01756 0.000001000.00000 121 D41 -0.01285 0.00160 0.000001000.00000 122 D42 0.04879 0.01103 0.000001000.00000 123 D43 0.09895 0.00085 0.000001000.00000 124 D44 -0.02831 0.00026 0.000001000.00000 125 D45 0.04687 0.00639 0.000001000.00000 126 D46 0.05713 -0.00363 0.000001000.00000 127 D47 -0.03353 0.02384 0.000001000.00000 128 D48 0.00996 0.00499 0.000001000.00000 129 D49 -0.10188 0.02924 0.000001000.00000 130 D50 0.03867 -0.03047 0.000001000.00000 131 D51 0.04969 -0.06145 0.000001000.00000 132 D52 -0.01818 0.04381 0.000001000.00000 133 D53 -0.00716 0.01283 0.000001000.00000 134 D54 0.07820 -0.13947 0.000001000.00000 135 D55 0.08922 -0.17044 0.000001000.00000 136 D56 -0.02227 -0.00912 0.000001000.00000 137 D57 -0.03387 0.01395 0.000001000.00000 138 D58 -0.04751 0.01625 0.000001000.00000 139 D59 -0.05998 0.10729 0.000001000.00000 140 D60 -0.07158 0.13036 0.000001000.00000 141 D61 -0.08522 0.13266 0.000001000.00000 142 D62 0.02724 -0.07104 0.000001000.00000 143 D63 0.01564 -0.04797 0.000001000.00000 144 D64 0.00201 -0.04567 0.000001000.00000 145 D65 0.00966 0.00225 0.000001000.00000 146 D66 0.02104 -0.04352 0.000001000.00000 147 D67 -0.00205 0.03027 0.000001000.00000 148 D68 0.00934 -0.01550 0.000001000.00000 149 D69 -0.07641 0.03567 0.000001000.00000 150 D70 0.02122 -0.05814 0.000001000.00000 151 D71 -0.06723 0.12484 0.000001000.00000 152 D72 -0.08743 0.08470 0.000001000.00000 153 D73 0.01020 -0.00911 0.000001000.00000 154 D74 -0.07826 0.17386 0.000001000.00000 155 D75 0.04522 -0.01957 0.000001000.00000 156 D76 0.02736 0.00277 0.000001000.00000 157 D77 0.02608 -0.01797 0.000001000.00000 158 D78 0.03614 -0.12179 0.000001000.00000 159 D79 0.01829 -0.09946 0.000001000.00000 160 D80 0.01701 -0.12019 0.000001000.00000 161 D81 -0.04361 0.05831 0.000001000.00000 162 D82 -0.06146 0.08064 0.000001000.00000 163 D83 -0.06274 0.05991 0.000001000.00000 164 D84 -0.01281 0.06084 0.000001000.00000 165 D85 -0.02370 0.03295 0.000001000.00000 166 D86 -0.03874 0.03432 0.000001000.00000 167 D87 0.02135 -0.00956 0.000001000.00000 168 D88 0.02193 -0.02124 0.000001000.00000 169 D89 0.04411 -0.02267 0.000001000.00000 170 D90 0.01937 0.01607 0.000001000.00000 171 D91 0.01995 0.00439 0.000001000.00000 172 D92 0.04213 0.00295 0.000001000.00000 173 D93 0.01554 0.00671 0.000001000.00000 174 D94 0.01612 -0.00496 0.000001000.00000 175 D95 0.03830 -0.00640 0.000001000.00000 176 D96 0.08855 -0.07525 0.000001000.00000 177 D97 0.09731 -0.04152 0.000001000.00000 178 D98 0.08115 -0.04100 0.000001000.00000 RFO step: Lambda0=4.995963335D-05 Lambda=-2.94865292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03771334 RMS(Int)= 0.00166967 Iteration 2 RMS(Cart)= 0.00177269 RMS(Int)= 0.00066187 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00066186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66129 0.00085 0.00000 0.00041 0.00040 2.66169 R2 2.66500 0.00156 0.00000 0.00219 0.00165 2.66665 R3 2.06279 0.00117 0.00000 0.00278 0.00278 2.06557 R4 2.66302 0.00170 0.00000 -0.00921 -0.00937 2.65365 R5 2.80786 0.00273 0.00000 0.01072 0.01083 2.81869 R6 4.12557 -0.00022 0.00000 -0.03686 -0.03697 4.08859 R7 2.06135 0.00114 0.00000 0.00403 0.00403 2.06539 R8 2.80595 0.00274 0.00000 0.01083 0.01115 2.81710 R9 4.10727 0.00039 0.00000 -0.03873 -0.03901 4.06826 R10 2.31065 -0.00417 0.00000 -0.00458 -0.00507 2.30559 R11 2.30577 -0.00008 0.00000 0.00069 0.00092 2.30668 R12 4.91063 0.00192 0.00000 0.09385 0.09483 5.00546 R13 5.34504 -0.00028 0.00000 -0.01028 -0.01084 5.33421 R14 2.64024 -0.00410 0.00000 -0.01279 -0.01274 2.62750 R15 2.08487 -0.00041 0.00000 -0.00186 -0.00186 2.08301 R16 2.82116 -0.00125 0.00000 -0.01170 -0.01266 2.80850 R17 2.62568 0.00890 0.00000 0.02553 0.02593 2.65162 R18 2.07751 0.00051 0.00000 0.00089 0.00089 2.07840 R19 2.64259 -0.00479 0.00000 -0.01550 -0.01518 2.62741 R20 2.07634 0.00046 0.00000 0.00134 0.00134 2.07768 R21 2.08223 -0.00055 0.00000 -0.00128 -0.00128 2.08095 R22 2.82353 -0.00259 0.00000 -0.02093 -0.02062 2.80290 R23 2.12668 -0.00007 0.00000 -0.00130 -0.00077 2.12592 R24 2.12464 -0.00009 0.00000 0.00252 0.00252 2.12716 R25 2.87271 0.00149 0.00000 0.01150 0.01174 2.88445 R26 2.11975 0.00021 0.00000 -0.00047 -0.00098 2.11877 R27 2.12890 -0.00023 0.00000 0.00024 0.00024 2.12914 A1 1.88814 -0.00142 0.00000 -0.01106 -0.01180 1.87634 A2 2.19471 0.00049 0.00000 0.00291 0.00272 2.19743 A3 2.09092 0.00031 0.00000 0.00481 0.00462 2.09554 A4 1.53660 -0.00050 0.00000 -0.00191 -0.00123 1.53537 A5 1.86479 -0.00075 0.00000 0.00240 0.00254 1.86733 A6 1.87896 0.00070 0.00000 0.00436 0.00406 1.88302 A7 1.80102 -0.00020 0.00000 -0.02241 -0.02279 1.77823 A8 2.19581 0.00046 0.00000 0.00357 0.00376 2.19957 A9 1.87380 -0.00058 0.00000 -0.00704 -0.00777 1.86602 A10 1.85966 -0.00021 0.00000 0.01375 0.01369 1.87335 A11 2.10970 0.00014 0.00000 -0.00257 -0.00193 2.10776 A12 1.58688 0.00028 0.00000 -0.01028 -0.01037 1.57650 A13 1.70295 -0.00012 0.00000 0.01084 0.01072 1.71367 A14 1.89652 0.00142 0.00000 0.01282 0.01223 1.90875 A15 2.03413 -0.00151 0.00000 -0.01063 -0.01195 2.02218 A16 2.35036 0.00011 0.00000 -0.00035 0.00116 2.35151 A17 1.90003 0.00135 0.00000 0.00669 0.00596 1.90599 A18 2.02292 -0.00091 0.00000 -0.00616 -0.00560 2.01731 A19 2.35981 -0.00043 0.00000 -0.00111 -0.00112 2.35869 A20 1.02590 0.00027 0.00000 0.01034 0.00897 1.03487 A21 1.22591 -0.00003 0.00000 -0.05803 -0.05906 1.16685 A22 1.60824 -0.00052 0.00000 -0.00256 -0.00173 1.60651 A23 1.72423 -0.00003 0.00000 -0.01525 -0.01510 1.70912 A24 1.70274 0.00059 0.00000 0.01717 0.01595 1.71869 A25 2.09677 0.00017 0.00000 0.00738 0.00743 2.10420 A26 2.11575 -0.00070 0.00000 -0.01564 -0.01564 2.10011 A27 2.01222 0.00051 0.00000 0.00827 0.00836 2.02058 A28 2.06571 -0.00046 0.00000 -0.00176 -0.00206 2.06364 A29 2.10721 -0.00077 0.00000 -0.00625 -0.00608 2.10112 A30 2.09556 0.00125 0.00000 0.00745 0.00758 2.10314 A31 2.05351 -0.00001 0.00000 0.00829 0.00802 2.06153 A32 2.09811 0.00097 0.00000 0.00676 0.00656 2.10467 A33 2.11625 -0.00090 0.00000 -0.00827 -0.00856 2.10770 A34 1.62961 -0.00067 0.00000 -0.01577 -0.01506 1.61455 A35 1.68754 0.00030 0.00000 0.00645 0.00657 1.69411 A36 1.76944 0.00033 0.00000 -0.00333 -0.00442 1.76502 A37 2.10603 0.00021 0.00000 0.00440 0.00441 2.11044 A38 2.06548 -0.00038 0.00000 0.00023 -0.00001 2.06548 A39 2.03282 0.00019 0.00000 0.00080 0.00102 2.03384 A40 1.92130 0.00011 0.00000 0.00348 0.00122 1.92252 A41 1.89407 -0.00065 0.00000 -0.01323 -0.01245 1.88162 A42 1.97433 0.00051 0.00000 0.00663 0.00588 1.98021 A43 1.85335 0.00031 0.00000 -0.00389 -0.00360 1.84975 A44 1.89987 -0.00076 0.00000 0.01342 0.01546 1.91533 A45 1.91708 0.00047 0.00000 -0.00722 -0.00754 1.90954 A46 2.21549 -0.00019 0.00000 0.00251 -0.00230 2.21319 A47 1.96320 0.00098 0.00000 0.01491 0.01394 1.97715 A48 1.92502 -0.00001 0.00000 0.00066 0.00081 1.92583 A49 1.87063 -0.00058 0.00000 -0.00788 -0.00752 1.86311 A50 1.93340 -0.00071 0.00000 -0.00254 -0.00221 1.93119 A51 1.89967 0.00027 0.00000 0.00238 0.00259 1.90226 A52 1.86817 0.00001 0.00000 -0.00889 -0.00906 1.85912 A53 2.09481 0.00028 0.00000 0.01916 0.01831 2.11312 D1 0.04630 -0.00040 0.00000 -0.06947 -0.06920 -0.02290 D2 -3.03486 -0.00070 0.00000 -0.09500 -0.09444 -3.12929 D3 -0.05329 0.00049 0.00000 0.06546 0.06523 0.01194 D4 3.11500 0.00009 0.00000 0.08353 0.08295 -3.08524 D5 -0.07438 0.00028 0.00000 0.02737 0.02728 -0.04711 D6 2.59067 0.00031 0.00000 0.01324 0.01367 2.60435 D7 -1.88250 -0.00013 0.00000 0.02806 0.02801 -1.85450 D8 -2.67606 0.00015 0.00000 0.00714 0.00714 -2.66892 D9 -0.01101 0.00017 0.00000 -0.00698 -0.00647 -0.01747 D10 1.79900 -0.00027 0.00000 0.00784 0.00787 1.80687 D11 1.68240 0.00041 0.00000 0.02964 0.03015 1.71255 D12 -1.93573 0.00043 0.00000 0.01551 0.01655 -1.91918 D13 -0.12572 -0.00001 0.00000 0.03033 0.03088 -0.09484 D14 -2.60024 -0.00060 0.00000 -0.05337 -0.05379 -2.65403 D15 0.50726 -0.00009 0.00000 -0.07651 -0.07651 0.43075 D16 0.03979 -0.00038 0.00000 -0.03523 -0.03571 0.00408 D17 -3.13589 0.00013 0.00000 -0.05836 -0.05843 3.08887 D18 2.01824 0.00002 0.00000 -0.03911 -0.03997 1.97827 D19 -1.15744 0.00053 0.00000 -0.06224 -0.06270 -1.22013 D20 1.28502 -0.00001 0.00000 -0.02250 -0.02243 1.26260 D21 -0.83418 -0.00015 0.00000 -0.02514 -0.02518 -0.85937 D22 -2.90726 -0.00052 0.00000 -0.02706 -0.02709 -2.93435 D23 -0.93249 -0.00049 0.00000 -0.02575 -0.02569 -0.95817 D24 -3.05169 -0.00063 0.00000 -0.02839 -0.02844 -3.08013 D25 1.15841 -0.00100 0.00000 -0.03031 -0.03035 1.12807 D26 -2.90060 0.00017 0.00000 -0.02019 -0.02001 -2.92061 D27 1.26338 0.00003 0.00000 -0.02283 -0.02277 1.24061 D28 -0.80970 -0.00034 0.00000 -0.02475 -0.02467 -0.83437 D29 -0.02127 0.00011 0.00000 0.04707 0.04689 0.02562 D30 3.04428 0.00043 0.00000 0.07884 0.07834 3.12262 D31 2.67205 0.00026 0.00000 0.03589 0.03614 2.70819 D32 -0.54559 0.00057 0.00000 0.06766 0.06759 -0.47800 D33 -1.94180 0.00054 0.00000 0.02991 0.03008 -1.91172 D34 1.12375 0.00086 0.00000 0.06168 0.06153 1.18528 D35 1.14177 0.00032 0.00000 -0.02790 -0.02798 1.11380 D36 -3.03057 0.00038 0.00000 -0.02297 -0.02272 -3.05329 D37 -0.98558 0.00105 0.00000 -0.01372 -0.01379 -0.99937 D38 -1.09173 -0.00023 0.00000 -0.03120 -0.03138 -1.12311 D39 1.01910 -0.00016 0.00000 -0.02626 -0.02612 0.99298 D40 3.06410 0.00050 0.00000 -0.01701 -0.01719 3.04691 D41 3.07391 -0.00040 0.00000 -0.02798 -0.02871 3.04520 D42 -1.09844 -0.00034 0.00000 -0.02304 -0.02345 -1.12189 D43 0.94655 0.00033 0.00000 -0.01379 -0.01452 0.93203 D44 1.41159 0.00061 0.00000 0.01674 0.01819 1.42978 D45 -1.64946 0.00018 0.00000 -0.01770 -0.01560 -1.66506 D46 -1.70726 -0.00041 0.00000 0.05087 0.05202 -1.65524 D47 1.47020 -0.00099 0.00000 0.07502 0.07564 1.54584 D48 1.30962 -0.00114 0.00000 -0.15941 -0.15918 1.15044 D49 -0.57285 -0.00065 0.00000 -0.07350 -0.07288 -0.64573 D50 -1.18143 -0.00033 0.00000 0.00882 0.00939 -1.17204 D51 1.77682 -0.00003 0.00000 0.00616 0.00676 1.78358 D52 -2.95215 -0.00001 0.00000 0.02700 0.02696 -2.92518 D53 0.00611 0.00029 0.00000 0.02434 0.02434 0.03044 D54 0.56696 -0.00006 0.00000 0.02517 0.02472 0.59168 D55 -2.75797 0.00024 0.00000 0.02251 0.02209 -2.73588 D56 -0.79810 -0.00059 0.00000 -0.08709 -0.08716 -0.88526 D57 -2.81955 -0.00065 0.00000 -0.07683 -0.07652 -2.89607 D58 1.33158 -0.00113 0.00000 -0.06257 -0.06195 1.26963 D59 -2.49383 -0.00019 0.00000 -0.09154 -0.09157 -2.58540 D60 1.76790 -0.00026 0.00000 -0.08128 -0.08093 1.68697 D61 -0.36415 -0.00073 0.00000 -0.06701 -0.06636 -0.43051 D62 1.00809 -0.00019 0.00000 -0.09342 -0.09383 0.91426 D63 -1.01336 -0.00025 0.00000 -0.08316 -0.08319 -1.09655 D64 3.13777 -0.00073 0.00000 -0.06890 -0.06862 3.06915 D65 -0.06140 0.00005 0.00000 -0.00041 -0.00044 -0.06184 D66 2.89540 0.00034 0.00000 0.03916 0.03940 2.93480 D67 -3.02091 -0.00003 0.00000 0.00371 0.00367 -3.01724 D68 -0.06412 0.00026 0.00000 0.04328 0.04351 -0.02060 D69 1.21406 -0.00004 0.00000 0.00261 0.00220 1.21625 D70 2.95626 -0.00006 0.00000 0.00125 0.00135 2.95761 D71 -0.61600 0.00004 0.00000 0.01545 0.01588 -0.60012 D72 -1.74071 -0.00054 0.00000 -0.03910 -0.03941 -1.78012 D73 0.00149 -0.00056 0.00000 -0.04046 -0.04026 -0.03877 D74 2.71241 -0.00046 0.00000 -0.02626 -0.02572 2.68669 D75 -0.98010 0.00052 0.00000 -0.03645 -0.03675 -1.01686 D76 1.18794 0.00030 0.00000 -0.02840 -0.02874 1.15919 D77 -3.06737 -0.00001 0.00000 -0.04306 -0.04326 -3.11063 D78 0.76834 -0.00019 0.00000 -0.05686 -0.05700 0.71134 D79 2.93638 -0.00041 0.00000 -0.04881 -0.04899 2.88739 D80 -1.31893 -0.00073 0.00000 -0.06348 -0.06350 -1.38243 D81 -2.78603 -0.00008 0.00000 -0.04236 -0.04225 -2.82828 D82 -0.61799 -0.00030 0.00000 -0.03431 -0.03424 -0.65223 D83 1.40989 -0.00061 0.00000 -0.04897 -0.04875 1.36113 D84 -0.04628 0.00169 0.00000 0.15835 0.15801 0.11173 D85 2.00064 0.00115 0.00000 0.14231 0.14194 2.14258 D86 -2.21951 0.00149 0.00000 0.13860 0.13902 -2.08049 D87 -0.26954 0.00032 0.00000 0.07349 0.07388 -0.19566 D88 -2.43294 0.00014 0.00000 0.06356 0.06413 -2.36881 D89 1.80077 0.00037 0.00000 0.07442 0.07486 1.87564 D90 1.87209 0.00026 0.00000 0.09222 0.09107 1.96316 D91 -0.29131 0.00008 0.00000 0.08229 0.08132 -0.20999 D92 -2.34078 0.00031 0.00000 0.09315 0.09205 -2.24873 D93 -2.38868 0.00046 0.00000 0.09116 0.09126 -2.29742 D94 1.73111 0.00028 0.00000 0.08123 0.08151 1.81262 D95 -0.31837 0.00052 0.00000 0.09209 0.09225 -0.22612 D96 -0.66894 -0.00005 0.00000 0.06204 0.06240 -0.60654 D97 1.51616 0.00070 0.00000 0.07992 0.07942 1.59557 D98 -2.69836 0.00063 0.00000 0.07606 0.07595 -2.62241 Item Value Threshold Converged? Maximum Force 0.008900 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.206305 0.001800 NO RMS Displacement 0.037809 0.001200 NO Predicted change in Energy=-1.984651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.051539 -0.055190 0.338585 2 6 0 0.256196 0.728129 -0.989584 3 1 0 -0.084764 1.414977 -1.768524 4 6 0 0.252950 -0.673877 -1.068856 5 1 0 -0.128422 -1.269747 -1.901952 6 6 0 1.398978 -1.157423 -0.247198 7 6 0 1.389439 1.111685 -0.098812 8 8 0 1.844619 -2.255516 0.042892 9 8 0 1.876936 2.166178 0.275840 10 6 0 -1.345397 -1.383647 0.186607 11 6 0 -2.307734 -0.765318 -0.603847 12 6 0 -2.340552 0.637136 -0.634621 13 6 0 -1.457734 1.331357 0.185015 14 1 0 -1.148253 -2.463634 0.087658 15 1 0 -2.903405 -1.353428 -1.317259 16 1 0 -2.946537 1.166279 -1.384021 17 1 0 -1.320591 2.418548 0.076278 18 6 0 -0.912042 -0.762191 1.465186 19 1 0 0.167892 -1.004081 1.667239 20 1 0 -1.498230 -1.242520 2.297496 21 6 0 -1.118198 0.749645 1.506494 22 1 0 -0.217482 1.259891 1.937142 23 1 0 -1.978763 0.983667 2.195039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366617 0.000000 3 H 3.341420 1.093051 0.000000 4 C 2.366132 1.404249 2.228654 0.000000 5 H 3.353711 2.229766 2.688392 1.092957 0.000000 6 C 1.408508 2.326455 3.336640 1.490744 2.254723 7 C 1.411130 1.491586 2.247932 2.328266 3.350587 8 O 2.229727 3.534294 4.525071 2.504191 2.940586 9 O 2.229103 2.509199 2.931211 3.537153 4.535396 10 C 3.650625 2.899677 3.639235 2.152829 2.419934 11 C 4.516162 2.992143 3.324418 2.604169 2.586296 12 C 4.551583 2.622476 2.641847 2.938294 3.183686 13 C 3.776386 2.163591 2.389216 2.918835 3.590020 14 H 4.012759 3.649696 4.429452 2.550318 2.534554 15 H 5.383187 3.797806 3.976486 3.238220 2.837147 16 H 5.425875 3.256541 2.898179 3.704352 3.760884 17 H 4.190399 2.545552 2.436743 3.653828 4.351802 18 C 3.248368 3.100280 3.985139 2.790407 3.494179 19 H 2.492757 3.172863 4.209530 2.757260 3.591309 20 H 4.224682 4.215017 5.058922 3.836966 4.417293 21 C 3.472607 2.849532 3.498057 3.246366 4.083517 22 H 3.071364 3.012120 3.711284 3.605106 4.598439 23 H 4.557300 3.898996 4.413966 4.287308 5.028616 6 7 8 9 10 6 C 0.000000 7 C 2.273975 0.000000 8 O 1.220064 3.400780 0.000000 9 O 3.398285 1.220645 4.427943 0.000000 10 C 2.787643 3.713148 3.310138 4.795065 0.000000 11 C 3.744417 4.176995 4.458811 5.184494 1.390411 12 C 4.165888 3.798042 5.132457 4.577566 2.397564 13 C 3.813350 2.869705 4.877642 3.438778 2.717328 14 H 2.882134 4.388343 3.000434 5.533745 1.102283 15 H 4.437786 5.098029 5.020708 6.146320 2.165621 16 H 5.057218 4.522768 6.058047 5.198156 3.395975 17 H 4.504250 3.013770 5.645046 3.213673 3.803877 18 C 2.903322 3.354746 3.442691 4.215245 1.486192 19 H 2.281261 3.014561 2.648774 3.861005 2.150903 20 H 3.857009 4.429808 4.157407 5.205579 2.121114 21 C 3.612274 2.999387 4.466700 3.534388 2.518860 22 H 3.636989 2.597935 4.494277 2.822740 3.365242 23 H 4.685928 4.077123 5.453650 4.466327 3.168458 11 12 13 14 15 11 C 0.000000 12 C 1.403176 0.000000 13 C 2.396007 1.390365 0.000000 14 H 2.169527 3.399711 3.808833 0.000000 15 H 1.099842 2.178335 3.399244 2.507370 0.000000 16 H 2.178947 1.099459 2.169254 4.309980 2.520960 17 H 3.402062 2.172355 1.101189 4.885236 4.321464 18 C 2.495768 2.899646 2.513874 2.201882 3.472331 19 H 3.368020 3.779477 3.208414 2.521430 4.296758 20 H 3.049722 3.583284 3.330024 2.548919 3.879854 21 C 2.857210 2.468032 1.483233 3.512714 3.947589 22 H 3.863580 3.392523 2.147855 4.260465 4.963340 23 H 3.316766 2.873665 2.105364 4.124886 4.318936 16 17 18 19 20 16 H 0.000000 17 H 2.518800 0.000000 18 C 3.997017 3.494722 0.000000 19 H 4.870351 4.057232 1.124987 0.000000 20 H 4.631789 4.285882 1.125643 1.797231 0.000000 21 C 3.445502 2.207198 1.526387 2.180693 2.176885 22 H 4.299608 2.454007 2.189515 2.312343 2.834119 23 H 3.712089 2.642201 2.172234 2.972852 2.279763 21 22 23 21 C 0.000000 22 H 1.121204 0.000000 23 H 1.126691 1.801367 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 8 0 -2.084156 -0.041116 0.273259 2 6 0 -0.265240 -0.691240 -1.094132 3 1 0 0.095632 -1.317555 -1.914049 4 6 0 -0.297803 0.712587 -1.083007 5 1 0 0.070650 1.370427 -1.874236 6 6 0 -1.458375 1.112836 -0.237317 7 6 0 -1.390947 -1.160138 -0.235209 8 8 0 -1.932983 2.178246 0.120740 9 8 0 -1.852304 -2.248655 0.068523 10 6 0 1.277944 1.380439 0.223005 11 6 0 2.258259 0.839044 -0.601080 12 6 0 2.327220 -0.557221 -0.721882 13 6 0 1.460058 -1.325075 0.047237 14 1 0 1.053399 2.459187 0.192832 15 1 0 2.840775 1.486885 -1.272370 16 1 0 2.948884 -1.021364 -1.500929 17 1 0 1.351246 -2.406138 -0.131876 18 6 0 0.856831 0.667042 1.456899 19 1 0 -0.229575 0.867830 1.669034 20 1 0 1.427943 1.107502 2.321130 21 6 0 1.101665 -0.838573 1.401804 22 1 0 0.213062 -1.398282 1.794498 23 1 0 1.965867 -1.094494 2.077889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263365 0.8816336 0.6754407 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 470.9368675922 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006815 -0.000143 0.005622 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486838841057E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 8 -0.002424170 0.001159734 -0.002369384 2 6 0.001710748 0.007196970 0.001343301 3 1 0.000545724 0.000339742 -0.000304864 4 6 0.004536538 -0.005871981 -0.000982430 5 1 0.001196503 -0.000098053 -0.000321411 6 6 -0.001681185 -0.001615510 0.001237919 7 6 0.002652040 0.001152827 -0.002348137 8 8 0.001436292 -0.002115868 -0.001517941 9 8 -0.002562202 0.000044295 0.000777772 10 6 0.001541086 -0.001381446 0.000775643 11 6 -0.003416387 0.007401007 -0.003935621 12 6 -0.005940069 -0.007415603 -0.002264688 13 6 0.001034773 0.001783725 -0.001935193 14 1 -0.000323362 -0.000569234 0.000188511 15 1 -0.000291427 0.000815548 -0.000156726 16 1 0.000092697 -0.000856647 -0.000418072 17 1 -0.000406195 0.000628581 0.000207002 18 6 0.000213717 0.003564900 0.004524831 19 1 -0.001242199 -0.000160713 0.002255515 20 1 -0.000531247 0.000879283 0.000016745 21 6 0.001548700 -0.003725219 0.004401168 22 1 0.001996624 -0.001031114 -0.000077713 23 1 0.000313002 -0.000125223 0.000903775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415603 RMS 0.002524815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006220448 RMS 0.001299328 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 23 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 --- -0.08144 -0.00082 0.00298 0.00581 0.01003 Eigenvalues --- 0.01082 0.01221 0.01302 0.01942 0.02363 Eigenvalues --- 0.02445 0.02648 0.02957 0.03206 0.03510 Eigenvalues --- 0.03595 0.03791 0.03855 0.04838 0.05182 Eigenvalues --- 0.05567 0.06606 0.06691 0.06885 0.07235 Eigenvalues --- 0.07357 0.07786 0.08658 0.09434 0.09697 Eigenvalues --- 0.10486 0.12044 0.12290 0.14368 0.15686 Eigenvalues --- 0.16021 0.18135 0.18766 0.19192 0.20792 Eigenvalues --- 0.23431 0.24464 0.26906 0.27602 0.29615 Eigenvalues --- 0.30202 0.31978 0.32863 0.34947 0.35670 Eigenvalues --- 0.35825 0.35885 0.36021 0.36197 0.36390 Eigenvalues --- 0.37070 0.37806 0.42635 0.53477 0.56738 Eigenvalues --- 0.64283 1.01214 1.037341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D55 D8 1 0.49226 0.47918 0.17499 -0.17041 -0.15708 D15 R17 D6 D54 D31 1 -0.15376 0.15040 0.14476 -0.13924 0.13724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04035 -0.00263 -0.00117 -0.08144 2 R2 0.04349 -0.00614 -0.00286 -0.00082 3 R3 -0.00320 -0.00392 0.00017 0.00298 4 R4 0.03067 -0.10772 0.00000 0.00581 5 R5 0.00861 -0.01395 0.00012 0.01003 6 R6 -0.34030 0.47918 0.00039 0.01082 7 R7 -0.00317 -0.00434 0.00026 0.01221 8 R8 0.00943 -0.01990 0.00090 0.01302 9 R9 -0.38888 0.49226 -0.00107 0.01942 10 R10 0.00260 -0.00637 0.00020 0.02363 11 R11 -0.00546 -0.00553 0.00022 0.02445 12 R12 0.30243 0.00206 0.00014 0.02648 13 R13 0.21756 0.04195 -0.00118 0.02957 14 R14 0.04367 -0.07389 0.00077 0.03206 15 R15 -0.00592 -0.00165 -0.00047 0.03510 16 R16 0.01414 0.00219 0.00010 0.03595 17 R17 -0.23115 0.15040 -0.00017 0.03791 18 R18 -0.00752 0.00924 0.00009 0.03855 19 R19 0.04990 -0.07415 0.00078 0.04838 20 R20 -0.00742 0.00926 0.00031 0.05182 21 R21 -0.00563 -0.00310 0.00031 0.05567 22 R22 0.02108 0.00296 0.00040 0.06606 23 R23 -0.01555 0.00890 0.00123 0.06691 24 R24 -0.01164 0.01456 -0.00029 0.06885 25 R25 -0.15170 0.09035 0.00045 0.07235 26 R26 -0.01423 0.00906 -0.00001 0.07357 27 R27 -0.01192 0.01503 -0.00290 0.07786 28 A1 0.04835 -0.01593 0.00264 0.08658 29 A2 0.02254 0.05560 0.00263 0.09434 30 A3 -0.10593 0.00733 0.00303 0.09697 31 A4 0.01907 -0.09445 -0.00020 0.10486 32 A5 0.01451 0.01669 0.00121 0.12044 33 A6 0.03527 -0.00192 -0.00128 0.12290 34 A7 0.07153 -0.05334 0.00031 0.14368 35 A8 0.01593 0.05350 0.00018 0.15686 36 A9 0.02560 0.01490 0.00131 0.16021 37 A10 0.01504 0.00470 0.00056 0.18135 38 A11 -0.10457 0.00364 -0.00096 0.18766 39 A12 0.02791 -0.10133 0.00021 0.19192 40 A13 0.07758 -0.04540 0.00200 0.20792 41 A14 -0.04923 -0.00600 -0.00074 0.23431 42 A15 0.06122 -0.01958 0.01017 0.24464 43 A16 -0.01432 0.02542 -0.00121 0.26906 44 A17 -0.04191 -0.00900 0.00078 0.27602 45 A18 0.05594 -0.01791 -0.00006 0.29615 46 A19 -0.01040 0.02582 -0.00633 0.30202 47 A20 -0.06259 0.05024 -0.00555 0.31978 48 A21 -0.06252 0.04111 -0.00126 0.32863 49 A22 0.04038 -0.07124 0.00247 0.34947 50 A23 0.03014 -0.03048 0.00085 0.35670 51 A24 0.02915 -0.05828 -0.00032 0.35825 52 A25 0.04609 0.02702 0.00033 0.35885 53 A26 -0.11700 0.02186 -0.00006 0.36021 54 A27 0.03399 0.00951 -0.00093 0.36197 55 A28 0.03769 0.02851 0.00091 0.36390 56 A29 -0.01368 -0.00380 -0.00002 0.37070 57 A30 -0.02107 -0.02937 -0.00317 0.37806 58 A31 0.04374 0.02287 0.00471 0.42635 59 A32 -0.02402 -0.02725 0.00413 0.53477 60 A33 -0.01819 -0.00188 0.00059 0.56738 61 A34 0.02599 -0.06910 0.00161 0.64283 62 A35 0.06726 -0.04634 0.00151 1.01214 63 A36 0.00561 -0.04699 -0.00033 1.03734 64 A37 0.04305 0.03032 0.000001000.00000 65 A38 -0.11469 0.02406 0.000001000.00000 66 A39 0.03148 0.01187 0.000001000.00000 67 A40 0.00103 0.00424 0.000001000.00000 68 A41 -0.01182 -0.02178 0.000001000.00000 69 A42 0.03679 0.01526 0.000001000.00000 70 A43 0.01450 -0.01067 0.000001000.00000 71 A44 -0.04074 0.00785 0.000001000.00000 72 A45 -0.00047 0.00279 0.000001000.00000 73 A46 -0.09043 0.04774 0.000001000.00000 74 A47 0.01908 0.02540 0.000001000.00000 75 A48 0.00423 -0.01046 0.000001000.00000 76 A49 0.00591 -0.02225 0.000001000.00000 77 A50 -0.02865 0.00953 0.000001000.00000 78 A51 0.00230 -0.00227 0.000001000.00000 79 A52 -0.00282 -0.00271 0.000001000.00000 80 A53 -0.06078 0.03514 0.000001000.00000 81 D1 -0.13752 0.03892 0.000001000.00000 82 D2 -0.08178 0.04220 0.000001000.00000 83 D3 0.14333 -0.04441 0.000001000.00000 84 D4 0.07621 -0.02494 0.000001000.00000 85 D5 0.00225 -0.00281 0.000001000.00000 86 D6 -0.15830 0.14476 0.000001000.00000 87 D7 -0.05523 0.10177 0.000001000.00000 88 D8 0.16924 -0.15708 0.000001000.00000 89 D9 0.00869 -0.00951 0.000001000.00000 90 D10 0.11175 -0.05251 0.000001000.00000 91 D11 0.06613 -0.10305 0.000001000.00000 92 D12 -0.09442 0.04452 0.000001000.00000 93 D13 0.00865 0.00152 0.000001000.00000 94 D14 0.01805 -0.12689 0.000001000.00000 95 D15 0.10604 -0.15376 0.000001000.00000 96 D16 -0.09439 0.03356 0.000001000.00000 97 D17 -0.00640 0.00668 0.000001000.00000 98 D18 -0.01999 0.01491 0.000001000.00000 99 D19 0.06800 -0.01196 0.000001000.00000 100 D20 0.09164 0.02533 0.000001000.00000 101 D21 0.03485 0.01235 0.000001000.00000 102 D22 -0.01929 0.02522 0.000001000.00000 103 D23 0.05321 0.00198 0.000001000.00000 104 D24 -0.00357 -0.01100 0.000001000.00000 105 D25 -0.05771 0.00188 0.000001000.00000 106 D26 -0.00685 0.00740 0.000001000.00000 107 D27 -0.06363 -0.00558 0.000001000.00000 108 D28 -0.11777 0.00730 0.000001000.00000 109 D29 0.07868 -0.01761 0.000001000.00000 110 D30 0.01001 -0.02331 0.000001000.00000 111 D31 -0.03354 0.13724 0.000001000.00000 112 D32 -0.10221 0.13154 0.000001000.00000 113 D33 0.02596 -0.00943 0.000001000.00000 114 D34 -0.04272 -0.01513 0.000001000.00000 115 D35 -0.07213 0.00189 0.000001000.00000 116 D36 -0.01398 0.01239 0.000001000.00000 117 D37 0.03543 0.00120 0.000001000.00000 118 D38 -0.10430 -0.01626 0.000001000.00000 119 D39 -0.04616 -0.00577 0.000001000.00000 120 D40 0.00326 -0.01696 0.000001000.00000 121 D41 -0.01026 0.00169 0.000001000.00000 122 D42 0.04789 0.01218 0.000001000.00000 123 D43 0.09731 0.00099 0.000001000.00000 124 D44 -0.02290 -0.00415 0.000001000.00000 125 D45 0.05130 0.00149 0.000001000.00000 126 D46 0.04354 -0.00456 0.000001000.00000 127 D47 -0.04614 0.02326 0.000001000.00000 128 D48 0.02659 0.00602 0.000001000.00000 129 D49 -0.09370 0.03275 0.000001000.00000 130 D50 0.04027 -0.03149 0.000001000.00000 131 D51 0.05579 -0.06266 0.000001000.00000 132 D52 -0.02620 0.04351 0.000001000.00000 133 D53 -0.01068 0.01234 0.000001000.00000 134 D54 0.08104 -0.13924 0.000001000.00000 135 D55 0.09656 -0.17041 0.000001000.00000 136 D56 -0.02163 -0.00299 0.000001000.00000 137 D57 -0.03283 0.01959 0.000001000.00000 138 D58 -0.04747 0.02162 0.000001000.00000 139 D59 -0.06057 0.11167 0.000001000.00000 140 D60 -0.07177 0.13425 0.000001000.00000 141 D61 -0.08642 0.13628 0.000001000.00000 142 D62 0.03726 -0.06617 0.000001000.00000 143 D63 0.02606 -0.04359 0.000001000.00000 144 D64 0.01141 -0.04156 0.000001000.00000 145 D65 0.01004 0.00191 0.000001000.00000 146 D66 0.02045 -0.04671 0.000001000.00000 147 D67 -0.00633 0.03028 0.000001000.00000 148 D68 0.00408 -0.01834 0.000001000.00000 149 D69 -0.07651 0.03518 0.000001000.00000 150 D70 0.02485 -0.05731 0.000001000.00000 151 D71 -0.07702 0.12409 0.000001000.00000 152 D72 -0.08645 0.08609 0.000001000.00000 153 D73 0.01492 -0.00640 0.000001000.00000 154 D74 -0.08696 0.17499 0.000001000.00000 155 D75 0.04767 -0.01697 0.000001000.00000 156 D76 0.02740 0.00647 0.000001000.00000 157 D77 0.02949 -0.01436 0.000001000.00000 158 D78 0.04869 -0.11819 0.000001000.00000 159 D79 0.02842 -0.09475 0.000001000.00000 160 D80 0.03051 -0.11557 0.000001000.00000 161 D81 -0.04401 0.05954 0.000001000.00000 162 D82 -0.06428 0.08297 0.000001000.00000 163 D83 -0.06219 0.06215 0.000001000.00000 164 D84 -0.03276 0.05768 0.000001000.00000 165 D85 -0.03816 0.02827 0.000001000.00000 166 D86 -0.05161 0.02964 0.000001000.00000 167 D87 0.01943 -0.01341 0.000001000.00000 168 D88 0.02184 -0.02613 0.000001000.00000 169 D89 0.04040 -0.02698 0.000001000.00000 170 D90 0.01630 0.00910 0.000001000.00000 171 D91 0.01871 -0.00362 0.000001000.00000 172 D92 0.03726 -0.00447 0.000001000.00000 173 D93 0.01044 0.00228 0.000001000.00000 174 D94 0.01285 -0.01044 0.000001000.00000 175 D95 0.03140 -0.01129 0.000001000.00000 176 D96 0.08448 -0.08009 0.000001000.00000 177 D97 0.09129 -0.04787 0.000001000.00000 178 D98 0.07692 -0.04704 0.000001000.00000 RFO step: Lambda0=1.693224430D-05 Lambda=-3.99551482D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06700575 RMS(Int)= 0.00585282 Iteration 2 RMS(Cart)= 0.00539747 RMS(Int)= 0.00157938 Iteration 3 RMS(Cart)= 0.00007232 RMS(Int)= 0.00157786 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00157786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66169 0.00093 0.00000 0.00207 0.00150 2.66320 R2 2.66665 0.00012 0.00000 0.00011 -0.00091 2.66574 R3 2.06557 0.00026 0.00000 0.00022 0.00022 2.06579 R4 2.65365 0.00568 0.00000 0.02926 0.02925 2.68289 R5 2.81869 -0.00208 0.00000 -0.01490 -0.01443 2.80426 R6 4.08859 0.00175 0.00000 0.04235 0.04318 4.13177 R7 2.06539 -0.00012 0.00000 -0.00016 -0.00016 2.06522 R8 2.81710 -0.00173 0.00000 -0.01078 -0.00957 2.80753 R9 4.06826 0.00269 0.00000 0.04816 0.04687 4.11513 R10 2.30559 0.00115 0.00000 0.00192 0.00179 2.30737 R11 2.30668 -0.00087 0.00000 -0.00090 -0.00134 2.30534 R12 5.00546 0.00235 0.00000 0.13468 0.13579 5.14125 R13 5.33421 0.00002 0.00000 -0.06155 -0.06167 5.27254 R14 2.62750 0.00622 0.00000 0.03576 0.03596 2.66345 R15 2.08301 0.00048 0.00000 0.00176 0.00176 2.08477 R16 2.80850 0.00401 0.00000 0.02942 0.02801 2.83650 R17 2.65162 -0.00591 0.00000 -0.04728 -0.04654 2.60508 R18 2.07840 -0.00018 0.00000 -0.00052 -0.00052 2.07788 R19 2.62741 0.00622 0.00000 0.03510 0.03558 2.66299 R20 2.07768 -0.00018 0.00000 0.00035 0.00035 2.07803 R21 2.08095 0.00055 0.00000 0.00382 0.00382 2.08476 R22 2.80290 0.00586 0.00000 0.03769 0.03716 2.84006 R23 2.12592 0.00033 0.00000 -0.00129 -0.00126 2.12466 R24 2.12716 -0.00009 0.00000 0.00411 0.00411 2.13126 R25 2.88445 -0.00327 0.00000 -0.03802 -0.03782 2.84663 R26 2.11877 0.00075 0.00000 0.00529 0.00474 2.12351 R27 2.12914 0.00029 0.00000 0.00348 0.00348 2.13262 A1 1.87634 0.00307 0.00000 0.02034 0.02028 1.89662 A2 2.19743 0.00023 0.00000 0.01041 0.01095 2.20838 A3 2.09554 -0.00013 0.00000 0.00596 0.00638 2.10192 A4 1.53537 0.00040 0.00000 0.02518 0.02568 1.56105 A5 1.86733 -0.00020 0.00000 -0.00063 -0.00191 1.86541 A6 1.88302 -0.00074 0.00000 -0.01559 -0.01694 1.86609 A7 1.77823 0.00054 0.00000 -0.04425 -0.04423 1.73400 A8 2.19957 -0.00016 0.00000 0.00447 0.00429 2.20386 A9 1.86602 0.00061 0.00000 0.00529 0.00572 1.87174 A10 1.87335 -0.00110 0.00000 -0.00575 -0.00683 1.86652 A11 2.10776 -0.00032 0.00000 -0.00706 -0.00668 2.10109 A12 1.57650 0.00069 0.00000 -0.00019 0.00120 1.57771 A13 1.71367 0.00003 0.00000 -0.00052 -0.00241 1.71126 A14 1.90875 -0.00217 0.00000 -0.01613 -0.01742 1.89133 A15 2.02218 0.00216 0.00000 0.01156 0.00765 2.02983 A16 2.35151 0.00002 0.00000 0.00769 0.00964 2.36115 A17 1.90599 -0.00129 0.00000 -0.00978 -0.01000 1.89598 A18 2.01731 0.00165 0.00000 0.00817 0.00778 2.02509 A19 2.35869 -0.00032 0.00000 0.00101 0.00159 2.36028 A20 1.03487 0.00041 0.00000 0.02555 0.02176 1.05663 A21 1.16685 0.00075 0.00000 -0.07765 -0.08018 1.08667 A22 1.60651 0.00071 0.00000 0.02260 0.02509 1.63160 A23 1.70912 -0.00042 0.00000 -0.01339 -0.01280 1.69633 A24 1.71869 0.00014 0.00000 0.02794 0.02395 1.74264 A25 2.10420 -0.00008 0.00000 -0.00703 -0.00692 2.09728 A26 2.10011 0.00041 0.00000 0.00092 -0.00020 2.09992 A27 2.02058 -0.00049 0.00000 -0.00742 -0.00692 2.01366 A28 2.06364 0.00047 0.00000 -0.00666 -0.00780 2.05585 A29 2.10112 0.00071 0.00000 0.01051 0.01065 2.11177 A30 2.10314 -0.00107 0.00000 -0.00862 -0.00798 2.09516 A31 2.06153 -0.00051 0.00000 -0.00568 -0.00704 2.05449 A32 2.10467 -0.00058 0.00000 -0.00880 -0.00918 2.09548 A33 2.10770 0.00106 0.00000 0.00619 0.00608 2.11378 A34 1.61455 0.00135 0.00000 0.02382 0.02534 1.63989 A35 1.69411 -0.00055 0.00000 0.00317 0.00374 1.69785 A36 1.76502 -0.00055 0.00000 -0.01166 -0.01495 1.75006 A37 2.11044 -0.00009 0.00000 -0.01369 -0.01382 2.09662 A38 2.06548 0.00015 0.00000 0.02051 0.02036 2.08583 A39 2.03384 -0.00017 0.00000 -0.01322 -0.01265 2.02120 A40 1.92252 -0.00056 0.00000 -0.00241 -0.00514 1.91738 A41 1.88162 0.00074 0.00000 -0.00288 -0.00207 1.87955 A42 1.98021 -0.00031 0.00000 -0.00201 -0.00455 1.97566 A43 1.84975 0.00002 0.00000 0.00478 0.00559 1.85534 A44 1.91533 0.00084 0.00000 0.02047 0.02373 1.93906 A45 1.90954 -0.00072 0.00000 -0.01821 -0.01780 1.89174 A46 2.21319 0.00018 0.00000 0.00349 -0.00796 2.20523 A47 1.97715 0.00003 0.00000 0.00306 -0.00091 1.97624 A48 1.92583 -0.00022 0.00000 0.00393 0.00194 1.92777 A49 1.86311 0.00044 0.00000 0.00616 0.00929 1.87240 A50 1.93119 0.00042 0.00000 0.00674 0.01092 1.94211 A51 1.90226 -0.00080 0.00000 -0.01372 -0.01417 1.88808 A52 1.85912 0.00012 0.00000 -0.00727 -0.00806 1.85105 A53 2.11312 -0.00010 0.00000 0.05231 0.05008 2.16320 D1 -0.02290 0.00074 0.00000 -0.05671 -0.05653 -0.07943 D2 -3.12929 0.00049 0.00000 -0.13098 -0.12984 3.02406 D3 0.01194 -0.00042 0.00000 0.06772 0.06827 0.08021 D4 -3.08524 -0.00111 0.00000 0.07899 0.07884 -3.00640 D5 -0.04711 0.00002 0.00000 0.04581 0.04557 -0.00154 D6 2.60435 0.00025 0.00000 0.04932 0.05062 2.65497 D7 -1.85450 0.00009 0.00000 0.04858 0.04749 -1.80701 D8 -2.66892 0.00027 0.00000 0.01410 0.01326 -2.65567 D9 -0.01747 0.00049 0.00000 0.01760 0.01831 0.00084 D10 1.80687 0.00033 0.00000 0.01687 0.01518 1.82205 D11 1.71255 0.00006 0.00000 0.07145 0.07101 1.78356 D12 -1.91918 0.00029 0.00000 0.07496 0.07606 -1.84312 D13 -0.09484 0.00013 0.00000 0.07422 0.07293 -0.02191 D14 -2.65403 0.00003 0.00000 -0.08467 -0.08523 -2.73926 D15 0.43075 0.00097 0.00000 -0.09892 -0.09860 0.33215 D16 0.00408 -0.00007 0.00000 -0.05343 -0.05345 -0.04937 D17 3.08887 0.00087 0.00000 -0.06768 -0.06682 3.02205 D18 1.97827 -0.00073 0.00000 -0.08957 -0.09051 1.88775 D19 -1.22013 0.00021 0.00000 -0.10382 -0.10389 -1.32402 D20 1.26260 0.00020 0.00000 -0.04294 -0.04268 1.21991 D21 -0.85937 0.00013 0.00000 -0.03355 -0.03375 -0.89312 D22 -2.93435 0.00060 0.00000 -0.01769 -0.01790 -2.95225 D23 -0.95817 -0.00005 0.00000 -0.06048 -0.06050 -1.01867 D24 -3.08013 -0.00012 0.00000 -0.05108 -0.05157 -3.13171 D25 1.12807 0.00036 0.00000 -0.03522 -0.03572 1.09235 D26 -2.92061 0.00020 0.00000 -0.03485 -0.03465 -2.95526 D27 1.24061 0.00013 0.00000 -0.02546 -0.02572 1.21489 D28 -0.83437 0.00061 0.00000 -0.00960 -0.00987 -0.84424 D29 0.02562 -0.00083 0.00000 0.02322 0.02231 0.04793 D30 3.12262 -0.00047 0.00000 0.11725 0.11547 -3.04510 D31 2.70819 -0.00059 0.00000 0.03015 0.03044 2.73862 D32 -0.47800 -0.00023 0.00000 0.12418 0.12359 -0.35441 D33 -1.91172 0.00018 0.00000 0.02819 0.02907 -1.88265 D34 1.18528 0.00054 0.00000 0.12222 0.12222 1.30750 D35 1.11380 -0.00038 0.00000 -0.05518 -0.05572 1.05808 D36 -3.05329 -0.00039 0.00000 -0.05986 -0.05989 -3.11318 D37 -0.99937 -0.00096 0.00000 -0.06422 -0.06469 -1.06406 D38 -1.12311 -0.00021 0.00000 -0.05847 -0.05909 -1.18221 D39 0.99298 -0.00021 0.00000 -0.06315 -0.06327 0.92972 D40 3.04691 -0.00079 0.00000 -0.06751 -0.06807 2.97884 D41 3.04520 -0.00001 0.00000 -0.05122 -0.05230 2.99290 D42 -1.12189 -0.00001 0.00000 -0.05590 -0.05647 -1.17836 D43 0.93203 -0.00059 0.00000 -0.06026 -0.06128 0.87076 D44 1.42978 -0.00066 0.00000 0.04325 0.04601 1.47579 D45 -1.66506 -0.00095 0.00000 -0.05482 -0.05215 -1.71721 D46 -1.65524 0.00170 0.00000 0.12622 0.12813 -1.52710 D47 1.54584 0.00078 0.00000 0.14158 0.14267 1.68850 D48 1.15044 -0.00061 0.00000 -0.24316 -0.24278 0.90766 D49 -0.64573 -0.00023 0.00000 -0.13151 -0.13082 -0.77655 D50 -1.17204 -0.00078 0.00000 -0.03472 -0.03373 -1.20578 D51 1.78358 -0.00026 0.00000 -0.06441 -0.06336 1.72023 D52 -2.92518 -0.00071 0.00000 -0.03175 -0.03285 -2.95803 D53 0.03044 -0.00019 0.00000 -0.06144 -0.06247 -0.03203 D54 0.59168 -0.00013 0.00000 0.01170 0.00959 0.60127 D55 -2.73588 0.00039 0.00000 -0.01800 -0.02003 -2.75591 D56 -0.88526 0.00051 0.00000 -0.10241 -0.10201 -0.98726 D57 -2.89607 0.00037 0.00000 -0.10523 -0.10479 -3.00086 D58 1.26963 0.00096 0.00000 -0.07890 -0.07815 1.19148 D59 -2.58540 -0.00050 0.00000 -0.14633 -0.14647 -2.73187 D60 1.68697 -0.00064 0.00000 -0.14914 -0.14925 1.53772 D61 -0.43051 -0.00006 0.00000 -0.12282 -0.12261 -0.55312 D62 0.91426 -0.00002 0.00000 -0.10485 -0.10588 0.80838 D63 -1.09655 -0.00016 0.00000 -0.10767 -0.10866 -1.20522 D64 3.06915 0.00042 0.00000 -0.08134 -0.08202 2.98713 D65 -0.06184 0.00069 0.00000 0.06630 0.06542 0.00358 D66 2.93480 0.00058 0.00000 0.00262 0.00224 2.93704 D67 -3.01724 -0.00002 0.00000 0.09391 0.09269 -2.92456 D68 -0.02060 -0.00013 0.00000 0.03023 0.02951 0.00890 D69 1.21625 0.00014 0.00000 -0.02423 -0.02590 1.19035 D70 2.95761 0.00031 0.00000 -0.00787 -0.00834 2.94927 D71 -0.60012 -0.00002 0.00000 -0.02802 -0.02738 -0.62750 D72 -1.78012 0.00039 0.00000 0.04086 0.03931 -1.74081 D73 -0.03877 0.00056 0.00000 0.05722 0.05687 0.01811 D74 2.68669 0.00023 0.00000 0.03707 0.03783 2.72452 D75 -1.01686 -0.00156 0.00000 -0.11266 -0.11415 -1.13100 D76 1.15919 -0.00115 0.00000 -0.09840 -0.09883 1.06036 D77 -3.11063 -0.00088 0.00000 -0.10159 -0.10222 3.07033 D78 0.71134 -0.00025 0.00000 -0.08566 -0.08732 0.62402 D79 2.88739 0.00016 0.00000 -0.07140 -0.07200 2.81539 D80 -1.38243 0.00043 0.00000 -0.07458 -0.07539 -1.45783 D81 -2.82828 -0.00055 0.00000 -0.10550 -0.10628 -2.93456 D82 -0.65223 -0.00014 0.00000 -0.09124 -0.09097 -0.74320 D83 1.36113 0.00013 0.00000 -0.09442 -0.09436 1.26677 D84 0.11173 0.00000 0.00000 0.22247 0.22134 0.33307 D85 2.14258 0.00060 0.00000 0.22051 0.21939 2.36197 D86 -2.08049 0.00019 0.00000 0.21224 0.21388 -1.86661 D87 -0.19566 0.00066 0.00000 0.15330 0.15188 -0.04378 D88 -2.36881 0.00059 0.00000 0.14053 0.14137 -2.22744 D89 1.87564 0.00068 0.00000 0.15365 0.15339 2.02903 D90 1.96316 0.00034 0.00000 0.16427 0.16003 2.12318 D91 -0.20999 0.00028 0.00000 0.15150 0.14952 -0.06047 D92 -2.24873 0.00037 0.00000 0.16462 0.16154 -2.08719 D93 -2.29742 0.00043 0.00000 0.17124 0.16979 -2.12763 D94 1.81262 0.00037 0.00000 0.15846 0.15927 1.97190 D95 -0.22612 0.00046 0.00000 0.17159 0.17130 -0.05482 D96 -0.60654 0.00078 0.00000 0.13585 0.13866 -0.46787 D97 1.59557 0.00097 0.00000 0.14768 0.14706 1.74264 D98 -2.62241 0.00031 0.00000 0.13062 0.13119 -2.49122 Item Value Threshold Converged? Maximum Force 0.006220 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.307768 0.001800 NO RMS Displacement 0.068211 0.001200 NO Predicted change in Energy=-3.877547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.982948 0.017865 0.399896 2 6 0 0.262800 0.733317 -1.034968 3 1 0 -0.098514 1.395470 -1.826181 4 6 0 0.290614 -0.685761 -1.067646 5 1 0 -0.047598 -1.320294 -1.890655 6 6 0 1.405859 -1.124713 -0.189698 7 6 0 1.362579 1.165295 -0.137201 8 8 0 1.927266 -2.195079 0.081067 9 8 0 1.859233 2.236141 0.170803 10 6 0 -1.362059 -1.381536 0.167931 11 6 0 -2.337008 -0.746833 -0.627772 12 6 0 -2.383207 0.630838 -0.610770 13 6 0 -1.448856 1.307958 0.198135 14 1 0 -1.172835 -2.462591 0.055708 15 1 0 -2.899638 -1.307178 -1.388370 16 1 0 -2.989361 1.170874 -1.352496 17 1 0 -1.326427 2.400542 0.106784 18 6 0 -0.960957 -0.792029 1.488777 19 1 0 0.068330 -1.147343 1.768802 20 1 0 -1.661094 -1.200299 2.273055 21 6 0 -1.041628 0.711928 1.516321 22 1 0 -0.076686 1.165572 1.871036 23 1 0 -1.823314 1.008777 2.274239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.351513 0.000000 3 H 3.344503 1.093167 0.000000 4 C 2.347928 1.419727 2.249071 0.000000 5 H 3.340720 2.246301 2.717006 1.092870 0.000000 6 C 1.409304 2.339517 3.360437 1.485680 2.245896 7 C 1.410647 1.483950 2.245090 2.332648 3.352813 8 O 2.236487 3.548448 4.542403 2.505237 2.924555 9 O 2.233503 2.502192 2.920180 3.540033 4.531428 10 C 3.633346 2.925703 3.644831 2.177632 2.443223 11 C 4.505872 3.019214 3.322123 2.664886 2.676776 12 C 4.523327 2.681753 2.698464 3.015209 3.301529 13 C 3.671828 2.186440 2.434941 2.933065 3.637895 14 H 4.028659 3.669393 4.424964 2.561392 2.521771 15 H 5.365937 3.780149 3.916922 3.265996 2.895962 16 H 5.396681 3.296791 2.937995 3.779745 3.892237 17 H 4.088401 2.570774 2.500859 3.676870 4.412458 18 C 3.241630 3.192734 4.064223 2.848336 3.540318 19 H 2.626286 3.381690 4.406545 2.882344 3.665376 20 H 4.274539 4.287569 5.097392 3.903100 4.467018 21 C 3.297906 2.865495 3.539635 3.225722 4.089683 22 H 2.779131 2.957524 3.704422 3.492591 4.508957 23 H 4.356914 3.921556 4.465189 4.302132 5.091570 6 7 8 9 10 6 C 0.000000 7 C 2.291019 0.000000 8 O 1.221009 3.414473 0.000000 9 O 3.410402 1.219935 4.432650 0.000000 10 C 2.802718 3.742073 3.389550 4.843998 0.000000 11 C 3.787316 4.193309 4.558936 5.210019 1.409439 12 C 4.197175 3.813244 5.200444 4.602842 2.387209 13 C 3.770636 2.834955 4.866535 3.435945 2.691064 14 H 2.915443 4.430248 3.111725 5.593278 1.103213 15 H 4.472965 5.083803 5.123145 6.134573 2.189007 16 H 5.093111 4.518447 6.128455 5.192697 3.387420 17 H 4.469979 2.969195 5.630889 3.190542 3.782740 18 C 2.920578 3.445830 3.505998 4.342849 1.501012 19 H 2.371754 3.264388 2.720633 4.148361 2.159548 20 H 3.934090 4.532987 4.320963 5.349886 2.133967 21 C 3.503418 2.952946 4.396018 3.542405 2.510662 22 H 3.419059 2.470728 4.302764 2.790106 3.322726 23 H 4.588063 3.998682 5.398291 4.414976 3.219144 11 12 13 14 15 11 C 0.000000 12 C 1.378550 0.000000 13 C 2.386023 1.409195 0.000000 14 H 2.183178 3.387992 3.783320 0.000000 15 H 1.099568 2.151109 3.385367 2.530254 0.000000 16 H 2.151369 1.099646 2.190070 4.299404 2.479936 17 H 3.386268 2.182549 1.103210 4.865825 4.296239 18 C 2.524944 2.907824 2.512718 2.211189 3.507398 19 H 3.419010 3.851535 3.285933 2.490996 4.336142 20 H 3.012854 3.491555 3.262161 2.597769 3.866711 21 C 2.898815 2.516133 1.502897 3.496881 3.995776 22 H 3.874324 3.430064 2.168345 4.202442 4.970642 23 H 3.430410 2.963038 2.130712 4.170779 4.465068 16 17 18 19 20 16 H 0.000000 17 H 2.531192 0.000000 18 C 4.005028 3.497997 0.000000 19 H 4.946323 4.158742 1.124319 0.000000 20 H 4.531157 4.215541 1.127815 1.802216 0.000000 21 C 3.497772 2.217954 1.506371 2.180056 2.147789 22 H 4.344521 2.489897 2.181802 2.319710 2.875641 23 H 3.813024 2.623312 2.145580 2.912497 2.215025 21 22 23 21 C 0.000000 22 H 1.123712 0.000000 23 H 1.128535 1.799408 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 8 0 -2.017968 -0.009596 0.334797 2 6 0 -0.301243 -0.713219 -1.109982 3 1 0 0.054801 -1.361159 -1.915226 4 6 0 -0.310702 0.706476 -1.109242 5 1 0 0.039019 1.355801 -1.915738 6 6 0 -1.423832 1.139001 -0.225439 7 6 0 -1.410171 -1.151977 -0.226875 8 8 0 -1.932567 2.209342 0.068535 9 8 0 -1.921796 -2.223271 0.053853 10 6 0 1.345656 1.351511 0.148727 11 6 0 2.315651 0.723181 -0.658013 12 6 0 2.344089 -0.654990 -0.673376 13 6 0 1.397794 -1.338846 0.115736 14 1 0 1.170791 2.437266 0.061345 15 1 0 2.888560 1.293973 -1.403011 16 1 0 2.946315 -1.185190 -1.425329 17 1 0 1.261728 -2.427298 -0.001860 18 6 0 0.931575 0.736277 1.453741 19 1 0 -0.094212 1.098173 1.738145 20 1 0 1.633655 1.116864 2.250111 21 6 0 0.992818 -0.768829 1.446065 22 1 0 0.020677 -1.218190 1.786279 23 1 0 1.767497 -1.093540 2.199742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178920 0.8725480 0.6734539 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 469.9892317694 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.015546 0.000190 0.013058 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478982474197E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005204535 -0.000067249 0.003165934 2 6 -0.007263263 -0.007173503 0.002606074 3 1 0.000206362 -0.001591894 0.000039024 4 6 -0.007094131 0.005507109 0.001966476 5 1 -0.000049290 0.001216462 -0.000008974 6 6 0.001878978 0.004141201 -0.002960790 7 6 0.002530457 -0.004268703 -0.002889421 8 8 -0.002074829 0.001264557 0.001313673 9 8 -0.001651609 0.000951540 0.002529333 10 6 -0.003881387 0.003821468 -0.001972977 11 6 0.013297283 -0.020491510 0.006651080 12 6 0.012048677 0.021085328 0.005911864 13 6 -0.003542916 -0.004808751 0.000168662 14 1 -0.000310172 0.001178570 -0.000290583 15 1 -0.000854243 -0.002168534 0.002009330 16 1 -0.000466377 0.001980524 0.001735389 17 1 0.000091372 -0.001613099 0.000050356 18 6 -0.003911138 -0.012083758 -0.008071139 19 1 -0.000452342 0.000566065 0.000244776 20 1 0.000672743 -0.001750913 -0.001260893 21 6 -0.005298775 0.013088611 -0.008012488 22 1 0.000411032 -0.000837396 -0.001717346 23 1 0.000509034 0.002053875 -0.001207362 ------------------------------------------------------------------- Cartesian Forces: Max 0.021085328 RMS 0.005618314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017338082 RMS 0.002776870 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 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 --- -0.08186 -0.00294 0.00505 0.00608 0.00992 Eigenvalues --- 0.01113 0.01215 0.01380 0.01910 0.02345 Eigenvalues --- 0.02453 0.02665 0.02908 0.03259 0.03518 Eigenvalues --- 0.03553 0.03707 0.03909 0.04861 0.05242 Eigenvalues --- 0.05523 0.06609 0.06692 0.06970 0.07193 Eigenvalues --- 0.07344 0.07976 0.08557 0.09333 0.09658 Eigenvalues --- 0.10338 0.12082 0.12149 0.14304 0.15547 Eigenvalues --- 0.15893 0.18296 0.18530 0.18841 0.20854 Eigenvalues --- 0.23441 0.25136 0.27201 0.27759 0.29570 Eigenvalues --- 0.30432 0.32210 0.32865 0.34949 0.35683 Eigenvalues --- 0.35825 0.35886 0.36021 0.36203 0.36397 Eigenvalues --- 0.37070 0.37807 0.42726 0.53501 0.56856 Eigenvalues --- 0.64181 1.01626 1.035091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D55 D15 1 0.49112 0.48170 0.17682 -0.16952 -0.15729 D8 R17 D6 D31 D54 1 -0.15583 0.14995 0.14610 0.13702 -0.13640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04267 -0.00335 0.00209 -0.08186 2 R2 0.04365 -0.00651 -0.00323 -0.00294 3 R3 -0.00325 -0.00392 -0.00186 0.00505 4 R4 0.02409 -0.10574 -0.00098 0.00608 5 R5 0.00788 -0.01450 0.00113 0.00992 6 R6 -0.35401 0.48170 -0.00093 0.01113 7 R7 -0.00317 -0.00431 -0.00013 0.01215 8 R8 0.00758 -0.01781 0.00083 0.01380 9 R9 -0.39028 0.49112 -0.00054 0.01910 10 R10 -0.00298 -0.00589 -0.00071 0.02345 11 R11 -0.00402 -0.00590 0.00163 0.02453 12 R12 0.28222 0.00095 -0.00037 0.02665 13 R13 0.22932 0.04266 0.00087 0.02908 14 R14 0.04136 -0.07556 0.00009 0.03259 15 R15 -0.00621 -0.00175 0.00080 0.03518 16 R16 0.01184 0.00092 0.00028 0.03553 17 R17 -0.22224 0.14995 -0.00002 0.03707 18 R18 -0.00750 0.00925 0.00173 0.03909 19 R19 0.04431 -0.07453 0.00011 0.04861 20 R20 -0.00753 0.00928 -0.00016 0.05242 21 R21 -0.00621 -0.00318 0.00055 0.05523 22 R22 0.01522 0.00249 0.00046 0.06609 23 R23 -0.01378 0.00852 -0.00102 0.06692 24 R24 -0.01231 0.01462 0.00017 0.06970 25 R25 -0.14603 0.09071 -0.00084 0.07193 26 R26 -0.01469 0.00953 -0.00042 0.07344 27 R27 -0.01250 0.01506 -0.00355 0.07976 28 A1 0.04113 -0.01468 -0.00108 0.08557 29 A2 0.02155 0.05438 -0.00145 0.09333 30 A3 -0.10497 0.00343 -0.00583 0.09658 31 A4 0.01373 -0.09365 -0.00154 0.10338 32 A5 0.01827 0.01586 -0.00073 0.12082 33 A6 0.03961 -0.00097 -0.00233 0.12149 34 A7 0.07469 -0.05344 0.00022 0.14304 35 A8 0.01671 0.05201 0.00016 0.15547 36 A9 0.02102 0.01561 -0.00292 0.15893 37 A10 0.01234 0.00629 -0.00119 0.18296 38 A11 -0.10086 0.00314 -0.00041 0.18530 39 A12 0.02887 -0.10186 0.00008 0.18841 40 A13 0.08262 -0.04632 -0.00385 0.20854 41 A14 -0.04680 -0.00628 -0.00012 0.23441 42 A15 0.05965 -0.02019 -0.02092 0.25136 43 A16 -0.00991 0.02661 0.01053 0.27201 44 A17 -0.04573 -0.00695 -0.00106 0.27759 45 A18 0.05889 -0.01975 -0.00017 0.29570 46 A19 -0.00868 0.02533 0.00952 0.30432 47 A20 -0.06506 0.04995 0.01410 0.32210 48 A21 -0.04986 0.03904 0.00164 0.32865 49 A22 0.03788 -0.07094 -0.00618 0.34949 50 A23 0.03442 -0.03120 -0.00499 0.35683 51 A24 0.02690 -0.05832 0.00014 0.35825 52 A25 0.04567 0.02910 -0.00053 0.35886 53 A26 -0.11891 0.02560 0.00034 0.36021 54 A27 0.03347 0.01036 0.00219 0.36203 55 A28 0.03977 0.02649 -0.00361 0.36397 56 A29 -0.01548 -0.00339 0.00009 0.37070 57 A30 -0.01983 -0.02879 0.00680 0.37807 58 A31 0.04278 0.02373 -0.01549 0.42726 59 A32 -0.02094 -0.02864 -0.00665 0.53501 60 A33 -0.01770 -0.00434 0.00022 0.56856 61 A34 0.02156 -0.06717 0.00059 0.64181 62 A35 0.06561 -0.04514 0.00174 1.01626 63 A36 0.01207 -0.04852 -0.00018 1.03509 64 A37 0.04492 0.02964 0.000001000.00000 65 A38 -0.11936 0.02513 0.000001000.00000 66 A39 0.03306 0.01332 0.000001000.00000 67 A40 0.00294 -0.00136 0.000001000.00000 68 A41 -0.00594 -0.02319 0.000001000.00000 69 A42 0.03109 0.02036 0.000001000.00000 70 A43 0.00745 -0.00745 0.000001000.00000 71 A44 -0.03803 0.00723 0.000001000.00000 72 A45 0.00211 0.00164 0.000001000.00000 73 A46 -0.08237 0.04831 0.000001000.00000 74 A47 0.02555 0.02024 0.000001000.00000 75 A48 0.00277 -0.00721 0.000001000.00000 76 A49 0.00069 -0.02100 0.000001000.00000 77 A50 -0.03421 0.01061 0.000001000.00000 78 A51 0.00288 -0.00013 0.000001000.00000 79 A52 0.00222 -0.00535 0.000001000.00000 80 A53 -0.07712 0.03888 0.000001000.00000 81 D1 -0.13044 0.03671 0.000001000.00000 82 D2 -0.06724 0.04047 0.000001000.00000 83 D3 0.13260 -0.04161 0.000001000.00000 84 D4 0.06574 -0.02199 0.000001000.00000 85 D5 -0.00267 -0.00223 0.000001000.00000 86 D6 -0.16515 0.14610 0.000001000.00000 87 D7 -0.05954 0.10294 0.000001000.00000 88 D8 0.16521 -0.15583 0.000001000.00000 89 D9 0.00273 -0.00750 0.000001000.00000 90 D10 0.10835 -0.05066 0.000001000.00000 91 D11 0.05843 -0.10199 0.000001000.00000 92 D12 -0.10405 0.04633 0.000001000.00000 93 D13 0.00157 0.00317 0.000001000.00000 94 D14 0.03475 -0.12977 0.000001000.00000 95 D15 0.12279 -0.15729 0.000001000.00000 96 D16 -0.08123 0.02937 0.000001000.00000 97 D17 0.00681 0.00185 0.000001000.00000 98 D18 -0.00390 0.01222 0.000001000.00000 99 D19 0.08414 -0.01531 0.000001000.00000 100 D20 0.09945 0.02064 0.000001000.00000 101 D21 0.03915 0.01034 0.000001000.00000 102 D22 -0.01620 0.02045 0.000001000.00000 103 D23 0.06218 -0.00175 0.000001000.00000 104 D24 0.00188 -0.01205 0.000001000.00000 105 D25 -0.05347 -0.00195 0.000001000.00000 106 D26 0.00171 0.00209 0.000001000.00000 107 D27 -0.05859 -0.00821 0.000001000.00000 108 D28 -0.11394 0.00190 0.000001000.00000 109 D29 0.07667 -0.01682 0.000001000.00000 110 D30 -0.00581 -0.01982 0.000001000.00000 111 D31 -0.03802 0.13702 0.000001000.00000 112 D32 -0.12050 0.13402 0.000001000.00000 113 D33 0.02591 -0.00997 0.000001000.00000 114 D34 -0.05657 -0.01298 0.000001000.00000 115 D35 -0.06342 -0.00296 0.000001000.00000 116 D36 -0.00488 0.00906 0.000001000.00000 117 D37 0.04519 -0.00183 0.000001000.00000 118 D38 -0.09584 -0.02030 0.000001000.00000 119 D39 -0.03730 -0.00828 0.000001000.00000 120 D40 0.01277 -0.01918 0.000001000.00000 121 D41 -0.00605 -0.00203 0.000001000.00000 122 D42 0.05249 0.00999 0.000001000.00000 123 D43 0.10256 -0.00090 0.000001000.00000 124 D44 -0.02714 -0.00725 0.000001000.00000 125 D45 0.05788 -0.00367 0.000001000.00000 126 D46 0.02106 -0.00088 0.000001000.00000 127 D47 -0.06853 0.02762 0.000001000.00000 128 D48 0.06684 -0.00954 0.000001000.00000 129 D49 -0.07295 0.02540 0.000001000.00000 130 D50 0.04636 -0.02931 0.000001000.00000 131 D51 0.06734 -0.06243 0.000001000.00000 132 D52 -0.02437 0.04497 0.000001000.00000 133 D53 -0.00339 0.01185 0.000001000.00000 134 D54 0.07715 -0.13640 0.000001000.00000 135 D55 0.09812 -0.16952 0.000001000.00000 136 D56 -0.01562 -0.00272 0.000001000.00000 137 D57 -0.02273 0.01960 0.000001000.00000 138 D58 -0.04040 0.02077 0.000001000.00000 139 D59 -0.04438 0.11107 0.000001000.00000 140 D60 -0.05148 0.13340 0.000001000.00000 141 D61 -0.06916 0.13456 0.000001000.00000 142 D62 0.04747 -0.06611 0.000001000.00000 143 D63 0.04036 -0.04379 0.000001000.00000 144 D64 0.02268 -0.04263 0.000001000.00000 145 D65 0.00087 0.00394 0.000001000.00000 146 D66 0.02074 -0.04531 0.000001000.00000 147 D67 -0.02036 0.03356 0.000001000.00000 148 D68 -0.00049 -0.01569 0.000001000.00000 149 D69 -0.07185 0.03231 0.000001000.00000 150 D70 0.02608 -0.05572 0.000001000.00000 151 D71 -0.07337 0.12403 0.000001000.00000 152 D72 -0.09164 0.08510 0.000001000.00000 153 D73 0.00629 -0.00292 0.000001000.00000 154 D74 -0.09316 0.17682 0.000001000.00000 155 D75 0.06199 -0.01587 0.000001000.00000 156 D76 0.03823 0.00800 0.000001000.00000 157 D77 0.04269 -0.01381 0.000001000.00000 158 D78 0.06031 -0.11777 0.000001000.00000 159 D79 0.03655 -0.09390 0.000001000.00000 160 D80 0.04101 -0.11571 0.000001000.00000 161 D81 -0.02998 0.05827 0.000001000.00000 162 D82 -0.05373 0.08214 0.000001000.00000 163 D83 -0.04928 0.06033 0.000001000.00000 164 D84 -0.07238 0.06775 0.000001000.00000 165 D85 -0.07380 0.03570 0.000001000.00000 166 D86 -0.08716 0.03713 0.000001000.00000 167 D87 0.00248 -0.00917 0.000001000.00000 168 D88 0.00622 -0.02374 0.000001000.00000 169 D89 0.02087 -0.02310 0.000001000.00000 170 D90 0.00026 0.01008 0.000001000.00000 171 D91 0.00399 -0.00449 0.000001000.00000 172 D92 0.01864 -0.00385 0.000001000.00000 173 D93 -0.01088 0.00611 0.000001000.00000 174 D94 -0.00714 -0.00846 0.000001000.00000 175 D95 0.00751 -0.00782 0.000001000.00000 176 D96 0.06214 -0.07623 0.000001000.00000 177 D97 0.07196 -0.04717 0.000001000.00000 178 D98 0.05870 -0.04489 0.000001000.00000 RFO step: Lambda0=5.331937686D-05 Lambda=-7.63907893D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.06132192 RMS(Int)= 0.00344186 Iteration 2 RMS(Cart)= 0.00363911 RMS(Int)= 0.00127484 Iteration 3 RMS(Cart)= 0.00001668 RMS(Int)= 0.00127475 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66320 -0.00022 0.00000 0.00011 -0.00088 2.66232 R2 2.66574 -0.00052 0.00000 -0.00487 -0.00508 2.66066 R3 2.06579 -0.00106 0.00000 -0.00389 -0.00389 2.06190 R4 2.68289 -0.00674 0.00000 -0.02532 -0.02571 2.65719 R5 2.80426 0.00236 0.00000 0.00684 0.00731 2.81157 R6 4.13177 -0.00356 0.00000 -0.03637 -0.03602 4.09575 R7 2.06522 -0.00068 0.00000 -0.00227 -0.00227 2.06295 R8 2.80753 0.00107 0.00000 0.00308 0.00319 2.81071 R9 4.11513 -0.00331 0.00000 -0.03043 -0.03189 4.08324 R10 2.30737 -0.00105 0.00000 -0.00072 -0.00027 2.30711 R11 2.30534 0.00124 0.00000 0.00158 0.00007 2.30542 R12 5.14125 -0.00097 0.00000 -0.12574 -0.12518 5.01607 R13 5.27254 -0.00145 0.00000 -0.17371 -0.17269 5.09985 R14 2.66345 -0.01567 0.00000 -0.05195 -0.05148 2.61197 R15 2.08477 -0.00118 0.00000 -0.00287 -0.00287 2.08190 R16 2.83650 -0.00882 0.00000 -0.04321 -0.04366 2.79284 R17 2.60508 0.01734 0.00000 0.06944 0.07017 2.67525 R18 2.07788 0.00015 0.00000 -0.00015 -0.00015 2.07773 R19 2.66299 -0.01504 0.00000 -0.04854 -0.04825 2.61474 R20 2.07803 0.00006 0.00000 0.00015 0.00015 2.07818 R21 2.08476 -0.00159 0.00000 -0.00300 -0.00300 2.08176 R22 2.84006 -0.01061 0.00000 -0.04644 -0.04736 2.79270 R23 2.12466 -0.00069 0.00000 -0.00109 -0.00132 2.12333 R24 2.13126 -0.00066 0.00000 -0.00186 -0.00186 2.12940 R25 2.84663 0.01083 0.00000 0.05768 0.05797 2.90460 R26 2.12351 -0.00065 0.00000 -0.00046 0.00004 2.12355 R27 2.13262 -0.00062 0.00000 -0.00379 -0.00379 2.12883 A1 1.89662 -0.00524 0.00000 -0.02146 -0.02093 1.87569 A2 2.20838 -0.00035 0.00000 -0.00305 -0.00360 2.20478 A3 2.10192 0.00024 0.00000 0.00600 0.00701 2.10894 A4 1.56105 -0.00068 0.00000 0.00656 0.00806 1.56911 A5 1.86541 -0.00018 0.00000 0.00160 0.00131 1.86673 A6 1.86609 0.00173 0.00000 0.00883 0.00766 1.87375 A7 1.73400 -0.00043 0.00000 -0.02710 -0.02791 1.70608 A8 2.20386 0.00004 0.00000 -0.00052 -0.00007 2.20379 A9 1.87174 -0.00095 0.00000 -0.00713 -0.00697 1.86477 A10 1.86652 0.00154 0.00000 0.01852 0.01765 1.88417 A11 2.10109 0.00060 0.00000 0.00715 0.00700 2.10809 A12 1.57771 -0.00069 0.00000 -0.03240 -0.03205 1.54566 A13 1.71126 -0.00007 0.00000 0.02045 0.01992 1.73118 A14 1.89133 0.00363 0.00000 0.01621 0.01599 1.90732 A15 2.02983 -0.00266 0.00000 -0.00968 -0.01000 2.01982 A16 2.36115 -0.00096 0.00000 -0.00589 -0.00545 2.35570 A17 1.89598 0.00266 0.00000 0.00997 0.00960 1.90559 A18 2.02509 -0.00224 0.00000 0.00057 -0.00270 2.02239 A19 2.36028 -0.00039 0.00000 -0.00836 -0.00535 2.35493 A20 1.05663 0.00011 0.00000 0.06878 0.06712 1.12375 A21 1.08667 -0.00028 0.00000 -0.05196 -0.05495 1.03173 A22 1.63160 -0.00202 0.00000 -0.01105 -0.00973 1.62187 A23 1.69633 0.00114 0.00000 -0.00325 -0.00348 1.69285 A24 1.74264 0.00091 0.00000 -0.00199 -0.00430 1.73834 A25 2.09728 0.00026 0.00000 0.01030 0.01008 2.10736 A26 2.09992 -0.00094 0.00000 -0.01569 -0.01580 2.08412 A27 2.01366 0.00070 0.00000 0.01202 0.01261 2.02628 A28 2.05585 0.00016 0.00000 0.00752 0.00649 2.06234 A29 2.11177 -0.00208 0.00000 -0.00611 -0.00699 2.10478 A30 2.09516 0.00196 0.00000 0.01358 0.01269 2.10786 A31 2.05449 0.00031 0.00000 0.00755 0.00731 2.06180 A32 2.09548 0.00187 0.00000 0.00873 0.00897 2.10445 A33 2.11378 -0.00212 0.00000 -0.01485 -0.01480 2.09898 A34 1.63989 -0.00229 0.00000 -0.02497 -0.02348 1.61642 A35 1.69785 0.00092 0.00000 0.00042 0.00194 1.69979 A36 1.75006 0.00128 0.00000 -0.02026 -0.02345 1.72661 A37 2.09662 0.00032 0.00000 0.00817 0.00811 2.10473 A38 2.08583 -0.00057 0.00000 0.00757 0.00719 2.09302 A39 2.02120 0.00031 0.00000 0.00330 0.00269 2.02389 A40 1.91738 0.00098 0.00000 -0.00426 -0.00587 1.91151 A41 1.87955 -0.00132 0.00000 -0.01196 -0.01062 1.86893 A42 1.97566 0.00025 0.00000 0.00721 0.00568 1.98134 A43 1.85534 -0.00023 0.00000 -0.00293 -0.00249 1.85286 A44 1.93906 -0.00165 0.00000 -0.00237 -0.00055 1.93850 A45 1.89174 0.00198 0.00000 0.01364 0.01322 1.90496 A46 2.20523 -0.00151 0.00000 0.00318 -0.00117 2.20406 A47 1.97624 0.00013 0.00000 0.00915 0.00692 1.98316 A48 1.92777 0.00053 0.00000 -0.00657 -0.00922 1.91855 A49 1.87240 -0.00119 0.00000 -0.00149 -0.00040 1.87200 A50 1.94211 -0.00119 0.00000 -0.01768 -0.01375 1.92836 A51 1.88808 0.00187 0.00000 0.01972 0.01988 1.90796 A52 1.85105 -0.00013 0.00000 -0.00250 -0.00302 1.84804 A53 2.16320 -0.00034 0.00000 0.05314 0.04746 2.21066 D1 -0.07943 -0.00073 0.00000 -0.00284 -0.00249 -0.08192 D2 3.02406 -0.00039 0.00000 0.01095 0.01194 3.03600 D3 0.08021 0.00066 0.00000 0.01351 0.01331 0.09352 D4 -3.00640 0.00031 0.00000 -0.01883 -0.02015 -3.02655 D5 -0.00154 0.00000 0.00000 0.02848 0.02853 0.02700 D6 2.65497 -0.00054 0.00000 0.02917 0.03014 2.68511 D7 -1.80701 -0.00037 0.00000 0.05661 0.05676 -1.75025 D8 -2.65567 0.00051 0.00000 0.01689 0.01620 -2.63947 D9 0.00084 -0.00003 0.00000 0.01758 0.01780 0.01864 D10 1.82205 0.00013 0.00000 0.04502 0.04442 1.86647 D11 1.78356 0.00036 0.00000 0.04305 0.04388 1.82743 D12 -1.84312 -0.00018 0.00000 0.04374 0.04548 -1.79765 D13 -0.02191 -0.00001 0.00000 0.07118 0.07210 0.05018 D14 -2.73926 0.00009 0.00000 -0.02818 -0.02872 -2.76797 D15 0.33215 0.00050 0.00000 0.01374 0.01411 0.34626 D16 -0.04937 -0.00056 0.00000 -0.02039 -0.02065 -0.07001 D17 3.02205 -0.00016 0.00000 0.02154 0.02218 3.04423 D18 1.88775 0.00110 0.00000 -0.02085 -0.02269 1.86506 D19 -1.32402 0.00151 0.00000 0.02108 0.02013 -1.30389 D20 1.21991 -0.00032 0.00000 -0.05556 -0.05482 1.16510 D21 -0.89312 -0.00036 0.00000 -0.05920 -0.05901 -0.95213 D22 -2.95225 -0.00125 0.00000 -0.05788 -0.05680 -3.00905 D23 -1.01867 -0.00009 0.00000 -0.05680 -0.05589 -1.07457 D24 -3.13171 -0.00013 0.00000 -0.06044 -0.06009 3.09139 D25 1.09235 -0.00101 0.00000 -0.05912 -0.05788 1.03447 D26 -2.95526 -0.00024 0.00000 -0.05059 -0.04865 -3.00390 D27 1.21489 -0.00028 0.00000 -0.05423 -0.05284 1.16205 D28 -0.84424 -0.00116 0.00000 -0.05291 -0.05063 -0.89487 D29 0.04793 0.00062 0.00000 -0.00909 -0.00955 0.03838 D30 -3.04510 0.00020 0.00000 -0.02673 -0.02797 -3.07307 D31 2.73862 -0.00003 0.00000 -0.01068 -0.01011 2.72852 D32 -0.35441 -0.00045 0.00000 -0.02832 -0.02852 -0.38293 D33 -1.88265 -0.00076 0.00000 -0.03507 -0.03444 -1.91709 D34 1.30750 -0.00118 0.00000 -0.05271 -0.05285 1.25465 D35 1.05808 0.00026 0.00000 -0.06541 -0.06499 0.99309 D36 -3.11318 0.00032 0.00000 -0.05742 -0.05698 3.11303 D37 -1.06406 0.00156 0.00000 -0.04622 -0.04575 -1.10981 D38 -1.18221 0.00011 0.00000 -0.05671 -0.05649 -1.23870 D39 0.92972 0.00017 0.00000 -0.04873 -0.04848 0.88124 D40 2.97884 0.00141 0.00000 -0.03752 -0.03725 2.94159 D41 2.99290 -0.00037 0.00000 -0.06038 -0.05970 2.93320 D42 -1.17836 -0.00031 0.00000 -0.05240 -0.05169 -1.23005 D43 0.87076 0.00092 0.00000 -0.04119 -0.04046 0.83030 D44 1.47579 0.00178 0.00000 0.07014 0.06947 1.54526 D45 -1.71721 0.00235 0.00000 0.08934 0.08929 -1.62792 D46 -1.52710 -0.00225 0.00000 0.08153 0.08067 -1.44643 D47 1.68850 -0.00283 0.00000 0.03707 0.03537 1.72388 D48 0.90766 0.00111 0.00000 -0.14261 -0.14222 0.76544 D49 -0.77655 -0.00131 0.00000 -0.18524 -0.18704 -0.96359 D50 -1.20578 0.00092 0.00000 -0.00276 -0.00150 -1.20728 D51 1.72023 0.00136 0.00000 0.07714 0.07781 1.79804 D52 -2.95803 0.00077 0.00000 0.00596 0.00685 -2.95118 D53 -0.03203 0.00120 0.00000 0.08585 0.08616 0.05414 D54 0.60127 0.00056 0.00000 -0.01510 -0.01542 0.58585 D55 -2.75591 0.00099 0.00000 0.06479 0.06389 -2.69202 D56 -0.98726 -0.00142 0.00000 -0.08332 -0.08121 -1.06848 D57 -3.00086 -0.00093 0.00000 -0.07103 -0.06953 -3.07039 D58 1.19148 -0.00265 0.00000 -0.08440 -0.08230 1.10918 D59 -2.73187 0.00068 0.00000 -0.06453 -0.06281 -2.79468 D60 1.53772 0.00118 0.00000 -0.05224 -0.05113 1.48659 D61 -0.55312 -0.00055 0.00000 -0.06561 -0.06390 -0.61703 D62 0.80838 0.00056 0.00000 -0.08464 -0.08390 0.72448 D63 -1.20522 0.00105 0.00000 -0.07235 -0.07221 -1.27743 D64 2.98713 -0.00067 0.00000 -0.08572 -0.08499 2.90214 D65 0.00358 -0.00034 0.00000 0.03305 0.03314 0.03673 D66 2.93704 -0.00027 0.00000 0.03876 0.03933 2.97637 D67 -2.92456 -0.00026 0.00000 -0.04353 -0.04378 -2.96834 D68 0.00890 -0.00019 0.00000 -0.03782 -0.03760 -0.02870 D69 1.19035 -0.00046 0.00000 -0.01527 -0.01646 1.17389 D70 2.94927 -0.00071 0.00000 -0.02838 -0.02706 2.92220 D71 -0.62750 -0.00046 0.00000 0.02180 0.02361 -0.60389 D72 -1.74081 -0.00104 0.00000 -0.02403 -0.02559 -1.76640 D73 0.01811 -0.00128 0.00000 -0.03715 -0.03620 -0.01809 D74 2.72452 -0.00103 0.00000 0.01304 0.01447 2.73900 D75 -1.13100 0.00245 0.00000 -0.06250 -0.06186 -1.19287 D76 1.06036 0.00139 0.00000 -0.08424 -0.08212 0.97824 D77 3.07033 0.00084 0.00000 -0.09145 -0.09064 2.97969 D78 0.62402 0.00035 0.00000 -0.10224 -0.10192 0.52210 D79 2.81539 -0.00071 0.00000 -0.12398 -0.12218 2.69321 D80 -1.45783 -0.00126 0.00000 -0.13119 -0.13070 -1.58853 D81 -2.93456 0.00060 0.00000 -0.05303 -0.05226 -2.98682 D82 -0.74320 -0.00046 0.00000 -0.07477 -0.07251 -0.81571 D83 1.26677 -0.00100 0.00000 -0.08198 -0.08104 1.18573 D84 0.33307 0.00056 0.00000 0.15353 0.15356 0.48663 D85 2.36197 -0.00063 0.00000 0.13572 0.13686 2.49883 D86 -1.86661 0.00072 0.00000 0.14906 0.15094 -1.71567 D87 -0.04378 -0.00005 0.00000 0.11385 0.11441 0.07063 D88 -2.22744 0.00010 0.00000 0.12964 0.13226 -2.09517 D89 2.02903 -0.00020 0.00000 0.13077 0.13193 2.16096 D90 2.12318 0.00015 0.00000 0.11182 0.11050 2.23368 D91 -0.06047 0.00029 0.00000 0.12761 0.12835 0.06787 D92 -2.08719 0.00000 0.00000 0.12875 0.12802 -1.95918 D93 -2.12763 0.00012 0.00000 0.11508 0.11511 -2.01252 D94 1.97190 0.00026 0.00000 0.13087 0.13296 2.10486 D95 -0.05482 -0.00004 0.00000 0.13201 0.13263 0.07781 D96 -0.46787 0.00000 0.00000 0.16645 0.16856 -0.29931 D97 1.74264 -0.00032 0.00000 0.16010 0.16053 1.90316 D98 -2.49122 0.00121 0.00000 0.17289 0.17524 -2.31597 Item Value Threshold Converged? Maximum Force 0.017338 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.274050 0.001800 NO RMS Displacement 0.061278 0.001200 NO Predicted change in Energy=-6.200426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.968505 0.098571 0.427749 2 6 0 0.231166 0.720387 -1.044507 3 1 0 -0.158870 1.346359 -1.848589 4 6 0 0.286895 -0.684600 -1.035053 5 1 0 -0.030649 -1.348933 -1.841010 6 6 0 1.404186 -1.065517 -0.130167 7 6 0 1.330470 1.204141 -0.166374 8 8 0 1.929532 -2.118085 0.196376 9 8 0 1.789738 2.298664 0.115458 10 6 0 -1.373404 -1.409171 0.142773 11 6 0 -2.306069 -0.755496 -0.640368 12 6 0 -2.351630 0.658380 -0.585277 13 6 0 -1.430649 1.310092 0.215712 14 1 0 -1.176567 -2.484331 0.004888 15 1 0 -2.902962 -1.309168 -1.379316 16 1 0 -2.965148 1.226566 -1.299529 17 1 0 -1.289638 2.399702 0.135508 18 6 0 -1.007062 -0.844684 1.458583 19 1 0 -0.018214 -1.266141 1.785802 20 1 0 -1.767951 -1.216734 2.201800 21 6 0 -0.988019 0.692050 1.483031 22 1 0 0.035077 1.068412 1.755807 23 1 0 -1.678293 1.060454 2.293503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360622 0.000000 3 H 3.356249 1.091108 0.000000 4 C 2.362406 1.406123 2.232787 0.000000 5 H 3.352484 2.232722 2.698350 1.091668 0.000000 6 C 1.408839 2.324101 3.348621 1.487366 2.250791 7 C 1.407960 1.487820 2.251268 2.326155 3.342939 8 O 2.229040 3.532869 4.532734 2.503908 2.929991 9 O 2.229325 2.503123 2.925993 3.532998 4.521785 10 C 3.677344 2.918783 3.610202 2.160757 2.396250 11 C 4.488016 2.962958 3.238528 2.623788 2.640311 12 C 4.472491 2.624038 2.622493 2.994613 3.315588 13 C 3.614829 2.167379 2.424887 2.914303 3.641499 14 H 4.091659 3.654197 4.375531 2.542092 2.451448 15 H 5.383159 3.748859 3.847347 3.268606 2.909454 16 H 5.347597 3.246179 2.861995 3.781307 3.941786 17 H 3.999513 2.554482 2.514917 3.656307 4.420852 18 C 3.287301 3.201268 4.056783 2.813925 3.477781 19 H 2.766550 3.466862 4.478140 2.896292 3.627778 20 H 4.340321 4.276379 5.056109 3.870759 4.402273 21 C 3.194820 2.806362 3.495040 3.140274 4.016393 22 H 2.538203 2.828663 3.620295 3.305354 4.334163 23 H 4.207778 3.860569 4.421234 4.241045 5.061035 6 7 8 9 10 6 C 0.000000 7 C 2.271143 0.000000 8 O 1.220868 3.395239 0.000000 9 O 3.395099 1.219974 4.419702 0.000000 10 C 2.812046 3.773050 3.378583 4.873834 0.000000 11 C 3.757980 4.158037 4.527373 5.164766 1.382195 12 C 4.157536 3.745825 5.162179 4.509157 2.400365 13 C 3.714759 2.789443 4.800373 3.370196 2.720843 14 H 2.948145 4.463115 3.133473 5.629231 1.101693 15 H 4.491243 5.070493 5.146858 6.105099 2.160162 16 H 5.070713 4.442621 6.114108 5.075483 3.400146 17 H 4.397160 2.895767 5.547717 3.081098 3.809801 18 C 2.896033 3.507453 3.440683 4.416641 1.477907 19 H 2.394662 3.425234 2.654392 4.332041 2.134606 20 H 3.939973 4.590108 4.301807 5.419225 2.105301 21 C 3.378475 2.891050 4.250229 3.488181 2.521893 22 H 3.159907 2.321905 4.021760 2.698722 3.274770 23 H 4.460449 3.888997 5.245708 4.278351 3.289019 11 12 13 14 15 11 C 0.000000 12 C 1.415683 0.000000 13 C 2.401227 1.383661 0.000000 14 H 2.163562 3.406715 3.808760 0.000000 15 H 1.099489 2.192193 3.401814 2.505488 0.000000 16 H 2.190308 1.099725 2.158152 4.321028 2.537751 17 H 3.404467 2.163229 1.101621 4.887088 4.318937 18 C 2.470014 2.871312 2.523334 2.197818 3.444394 19 H 3.373624 3.843258 3.331235 2.448964 4.282708 20 H 2.929203 3.409477 3.231589 2.604412 3.757817 21 C 2.888160 2.477593 1.477834 3.508540 3.983077 22 H 3.814350 3.368259 2.139778 4.141954 4.910596 23 H 3.507047 2.983693 2.107335 4.249117 4.539220 16 17 18 19 20 16 H 0.000000 17 H 2.498582 0.000000 18 C 3.966278 3.515170 0.000000 19 H 4.941384 4.216443 1.123618 0.000000 20 H 4.434220 4.192488 1.126830 1.799187 0.000000 21 C 3.455052 2.196103 1.537046 2.206061 2.183661 22 H 4.285025 2.480438 2.198712 2.335354 2.944777 23 H 3.820140 2.569354 2.185680 2.902872 2.280797 21 22 23 21 C 0.000000 22 H 1.123736 0.000000 23 H 1.126527 1.795777 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 8 0 -2.015005 0.045521 0.331120 2 6 0 -0.297571 -0.719796 -1.096202 3 1 0 0.064393 -1.387724 -1.879382 4 6 0 -0.262895 0.685723 -1.118436 5 1 0 0.109822 1.309712 -1.932965 6 6 0 -1.367925 1.158010 -0.242015 7 6 0 -1.439875 -1.111946 -0.227313 8 8 0 -1.829673 2.249249 0.052098 9 8 0 -1.973167 -2.168086 0.070188 10 6 0 1.421217 1.329401 0.072494 11 6 0 2.322490 0.599595 -0.679539 12 6 0 2.276046 -0.812663 -0.592771 13 6 0 1.302116 -1.385561 0.205831 14 1 0 1.296262 2.411507 -0.092312 15 1 0 2.965726 1.096841 -1.419722 16 1 0 2.863258 -1.435176 -1.283463 17 1 0 1.092585 -2.465469 0.146968 18 6 0 0.997941 0.819846 1.393630 19 1 0 0.033079 1.311108 1.694001 20 1 0 1.769007 1.159398 2.141899 21 6 0 0.879627 -0.711554 1.451307 22 1 0 -0.169876 -1.015324 1.714081 23 1 0 1.531478 -1.104682 2.281731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261950 0.8931234 0.6816436 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 471.8717941939 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.017615 0.003487 0.019661 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) = -0.485374826699E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 8 0.001695044 -0.000746533 -0.002168074 2 6 0.004165477 -0.001019382 -0.002612036 3 1 0.000101448 0.000510166 -0.000771697 4 6 0.003197682 0.001742120 -0.002789540 5 1 0.000406020 -0.000394334 -0.000833560 6 6 0.003011525 -0.003710490 0.000332249 7 6 0.001007160 0.002518816 -0.001039208 8 8 -0.001385215 -0.000673237 0.000367635 9 8 -0.000669487 0.002222396 0.000845425 10 6 -0.000787623 -0.005637118 -0.000565594 11 6 -0.010348047 0.017559655 -0.003694943 12 6 -0.003274369 -0.016959192 -0.008489666 13 6 -0.002301687 0.004589289 -0.000480372 14 1 -0.000295386 -0.001225189 0.000102278 15 1 0.000301799 0.002025385 -0.001194622 16 1 -0.000993665 -0.001855005 -0.000127730 17 1 -0.000186539 0.001299951 0.000082483 18 6 0.002807405 0.010016653 0.008873836 19 1 0.000655880 0.002858406 0.001812331 20 1 0.000276995 0.001280933 0.000515987 21 6 0.002642069 -0.010952701 0.009306202 22 1 0.000092199 -0.001777784 0.002133279 23 1 -0.000118686 -0.001672806 0.000395336 ------------------------------------------------------------------- Cartesian Forces: Max 0.017559655 RMS 0.004493984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015283199 RMS 0.002342884 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 18 19 20 21 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 --- -0.08275 -0.00332 0.00337 0.00561 0.00735 Eigenvalues --- 0.01008 0.01196 0.01614 0.01885 0.02292 Eigenvalues --- 0.02379 0.02617 0.02711 0.03220 0.03451 Eigenvalues --- 0.03543 0.03646 0.03829 0.04855 0.05173 Eigenvalues --- 0.05430 0.06627 0.06834 0.06974 0.07281 Eigenvalues --- 0.07397 0.08284 0.08461 0.09435 0.10043 Eigenvalues --- 0.10365 0.11886 0.12085 0.14347 0.15660 Eigenvalues --- 0.16102 0.18186 0.18594 0.19011 0.20869 Eigenvalues --- 0.23488 0.26388 0.27530 0.28440 0.29650 Eigenvalues --- 0.30269 0.32650 0.32762 0.35064 0.35815 Eigenvalues --- 0.35826 0.35885 0.36021 0.36234 0.36431 Eigenvalues --- 0.37070 0.37970 0.43434 0.53545 0.56739 Eigenvalues --- 0.64216 1.00939 1.037411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D55 D74 D15 1 0.48935 0.47741 -0.17836 0.17809 -0.15484 D8 D6 R17 D61 D60 1 -0.15407 0.15049 0.14810 0.13580 0.13510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04587 -0.00322 0.00077 -0.08275 2 R2 0.04454 -0.00577 0.00063 -0.00332 3 R3 -0.00238 -0.00385 -0.00006 0.00337 4 R4 0.02507 -0.10659 -0.00088 0.00561 5 R5 0.00663 -0.01723 0.00076 0.00735 6 R6 -0.34040 0.47741 0.00059 0.01008 7 R7 -0.00251 -0.00447 -0.00150 0.01196 8 R8 0.00729 -0.01814 0.00003 0.01614 9 R9 -0.36837 0.48935 0.00004 0.01885 10 R10 -0.00438 -0.00561 -0.00093 0.02292 11 R11 0.00018 -0.00628 0.00127 0.02379 12 R12 0.29886 -0.02049 -0.00016 0.02617 13 R13 0.25633 0.05973 -0.00028 0.02711 14 R14 0.04581 -0.07430 0.00069 0.03220 15 R15 -0.00512 -0.00188 -0.00048 0.03451 16 R16 0.01517 0.00162 0.00059 0.03543 17 R17 -0.23655 0.14810 -0.00016 0.03646 18 R18 -0.00659 0.00938 0.00091 0.03829 19 R19 0.04601 -0.07156 0.00147 0.04855 20 R20 -0.00665 0.00935 -0.00082 0.05173 21 R21 -0.00510 -0.00299 -0.00020 0.05430 22 R22 0.01920 0.00397 0.00003 0.06627 23 R23 -0.01251 0.00851 -0.00077 0.06834 24 R24 -0.01061 0.01417 0.00005 0.06974 25 R25 -0.16052 0.09055 -0.00090 0.07281 26 R26 -0.01494 0.01030 -0.00019 0.07397 27 R27 -0.01054 0.01469 0.00274 0.08284 28 A1 0.04331 -0.01443 -0.00061 0.08461 29 A2 0.02586 0.05517 0.00165 0.09435 30 A3 -0.10833 0.00200 0.00550 0.10043 31 A4 0.00480 -0.09329 0.00022 0.10365 32 A5 0.02238 0.01580 0.00058 0.11886 33 A6 0.04209 -0.00270 -0.00042 0.12085 34 A7 0.07237 -0.05438 0.00050 0.14347 35 A8 0.02173 0.05257 0.00052 0.15660 36 A9 0.01927 0.01657 0.00176 0.16102 37 A10 0.00785 0.00450 0.00073 0.18186 38 A11 -0.10154 0.00247 -0.00116 0.18594 39 A12 0.02703 -0.10228 0.00055 0.19011 40 A13 0.08236 -0.04536 -0.00064 0.20869 41 A14 -0.04839 -0.00732 0.00030 0.23488 42 A15 0.05772 -0.01854 0.00865 0.26388 43 A16 -0.00751 0.02603 0.00266 0.27530 44 A17 -0.05046 -0.00603 -0.01536 0.28440 45 A18 0.06057 -0.01878 -0.00202 0.29650 46 A19 -0.00844 0.02434 -0.00232 0.30269 47 A20 -0.07720 0.05646 -0.00790 0.32650 48 A21 -0.04455 0.04175 -0.00447 0.32762 49 A22 0.03435 -0.07093 0.00666 0.35064 50 A23 0.03411 -0.03187 0.00646 0.35815 51 A24 0.02288 -0.05648 -0.00162 0.35826 52 A25 0.04676 0.02818 0.00056 0.35885 53 A26 -0.11536 0.02452 -0.00002 0.36021 54 A27 0.03352 0.00872 -0.00340 0.36234 55 A28 0.04217 0.02557 0.00406 0.36431 56 A29 -0.01624 -0.00262 -0.00007 0.37070 57 A30 -0.02488 -0.02835 -0.00585 0.37970 58 A31 0.04329 0.02494 -0.01849 0.43434 59 A32 -0.02410 -0.02885 0.00311 0.53545 60 A33 -0.01620 -0.00482 -0.00063 0.56739 61 A34 0.01897 -0.06862 -0.00111 0.64216 62 A35 0.06164 -0.04214 0.00094 1.00939 63 A36 0.01253 -0.04338 -0.00087 1.03741 64 A37 0.04875 0.02585 0.000001000.00000 65 A38 -0.12018 0.02099 0.000001000.00000 66 A39 0.03651 0.01087 0.000001000.00000 67 A40 0.00381 -0.00427 0.000001000.00000 68 A41 -0.00098 -0.02384 0.000001000.00000 69 A42 0.02724 0.02410 0.000001000.00000 70 A43 0.00341 -0.00310 0.000001000.00000 71 A44 -0.03400 0.00364 0.000001000.00000 72 A45 0.00026 0.00070 0.000001000.00000 73 A46 -0.07180 0.05155 0.000001000.00000 74 A47 0.03182 0.01657 0.000001000.00000 75 A48 0.00426 -0.00239 0.000001000.00000 76 A49 -0.00415 -0.02004 0.000001000.00000 77 A50 -0.03847 0.00889 0.000001000.00000 78 A51 -0.00080 0.00130 0.000001000.00000 79 A52 0.00677 -0.00683 0.000001000.00000 80 A53 -0.09031 0.03233 0.000001000.00000 81 D1 -0.13747 0.04282 0.000001000.00000 82 D2 -0.07366 0.04900 0.000001000.00000 83 D3 0.13546 -0.04618 0.000001000.00000 84 D4 0.07127 -0.02845 0.000001000.00000 85 D5 -0.00524 0.00116 0.000001000.00000 86 D6 -0.16236 0.15049 0.000001000.00000 87 D7 -0.05817 0.10820 0.000001000.00000 88 D8 0.15519 -0.15407 0.000001000.00000 89 D9 -0.00193 -0.00475 0.000001000.00000 90 D10 0.10225 -0.04703 0.000001000.00000 91 D11 0.04878 -0.09847 0.000001000.00000 92 D12 -0.10834 0.05085 0.000001000.00000 93 D13 -0.00416 0.00857 0.000001000.00000 94 D14 0.02781 -0.13140 0.000001000.00000 95 D15 0.11043 -0.15484 0.000001000.00000 96 D16 -0.08063 0.03072 0.000001000.00000 97 D17 0.00200 0.00727 0.000001000.00000 98 D18 -0.00203 0.01138 0.000001000.00000 99 D19 0.08059 -0.01207 0.000001000.00000 100 D20 0.10984 0.01123 0.000001000.00000 101 D21 0.04869 0.00284 0.000001000.00000 102 D22 -0.00726 0.01190 0.000001000.00000 103 D23 0.06980 -0.01042 0.000001000.00000 104 D24 0.00866 -0.01882 0.000001000.00000 105 D25 -0.04730 -0.00976 0.000001000.00000 106 D26 0.00673 -0.00585 0.000001000.00000 107 D27 -0.05441 -0.01424 0.000001000.00000 108 D28 -0.11037 -0.00518 0.000001000.00000 109 D29 0.08521 -0.02258 0.000001000.00000 110 D30 0.00287 -0.02940 0.000001000.00000 111 D31 -0.02282 0.13329 0.000001000.00000 112 D32 -0.10516 0.12648 0.000001000.00000 113 D33 0.03867 -0.01461 0.000001000.00000 114 D34 -0.04367 -0.02143 0.000001000.00000 115 D35 -0.05517 -0.00976 0.000001000.00000 116 D36 0.00298 0.00216 0.000001000.00000 117 D37 0.05184 -0.00990 0.000001000.00000 118 D38 -0.09080 -0.02722 0.000001000.00000 119 D39 -0.03266 -0.01530 0.000001000.00000 120 D40 0.01621 -0.02736 0.000001000.00000 121 D41 0.00202 -0.00891 0.000001000.00000 122 D42 0.06016 0.00302 0.000001000.00000 123 D43 0.10903 -0.00904 0.000001000.00000 124 D44 -0.04481 -0.00276 0.000001000.00000 125 D45 0.04005 0.00459 0.000001000.00000 126 D46 0.01535 0.00125 0.000001000.00000 127 D47 -0.07003 0.02566 0.000001000.00000 128 D48 0.09136 -0.01840 0.000001000.00000 129 D49 -0.04595 0.01290 0.000001000.00000 130 D50 0.04573 -0.02858 0.000001000.00000 131 D51 0.05256 -0.07532 0.000001000.00000 132 D52 -0.02265 0.04790 0.000001000.00000 133 D53 -0.01582 0.00117 0.000001000.00000 134 D54 0.07183 -0.13162 0.000001000.00000 135 D55 0.07865 -0.17836 0.000001000.00000 136 D56 -0.00946 0.00580 0.000001000.00000 137 D57 -0.01484 0.02425 0.000001000.00000 138 D58 -0.03121 0.02495 0.000001000.00000 139 D59 -0.03361 0.11665 0.000001000.00000 140 D60 -0.03900 0.13510 0.000001000.00000 141 D61 -0.05536 0.13580 0.000001000.00000 142 D62 0.05164 -0.05887 0.000001000.00000 143 D63 0.04625 -0.04042 0.000001000.00000 144 D64 0.02988 -0.03972 0.000001000.00000 145 D65 -0.00297 0.00037 0.000001000.00000 146 D66 0.01195 -0.04851 0.000001000.00000 147 D67 -0.01052 0.04509 0.000001000.00000 148 D68 0.00439 -0.00380 0.000001000.00000 149 D69 -0.06651 0.03839 0.000001000.00000 150 D70 0.02469 -0.04882 0.000001000.00000 151 D71 -0.07232 0.12646 0.000001000.00000 152 D72 -0.08040 0.09001 0.000001000.00000 153 D73 0.01080 0.00280 0.000001000.00000 154 D74 -0.08622 0.17809 0.000001000.00000 155 D75 0.06726 -0.01228 0.000001000.00000 156 D76 0.04338 0.00982 0.000001000.00000 157 D77 0.05129 -0.01031 0.000001000.00000 158 D78 0.06808 -0.11431 0.000001000.00000 159 D79 0.04420 -0.09221 0.000001000.00000 160 D80 0.05211 -0.11234 0.000001000.00000 161 D81 -0.01992 0.05622 0.000001000.00000 162 D82 -0.04381 0.07832 0.000001000.00000 163 D83 -0.03590 0.05819 0.000001000.00000 164 D84 -0.09871 0.07071 0.000001000.00000 165 D85 -0.09619 0.03915 0.000001000.00000 166 D86 -0.11218 0.04011 0.000001000.00000 167 D87 -0.00844 -0.01197 0.000001000.00000 168 D88 -0.00781 -0.02813 0.000001000.00000 169 D89 0.00653 -0.02572 0.000001000.00000 170 D90 -0.00941 0.00346 0.000001000.00000 171 D91 -0.00878 -0.01271 0.000001000.00000 172 D92 0.00556 -0.01029 0.000001000.00000 173 D93 -0.02490 0.00222 0.000001000.00000 174 D94 -0.02427 -0.01394 0.000001000.00000 175 D95 -0.00993 -0.01152 0.000001000.00000 176 D96 0.03447 -0.06769 0.000001000.00000 177 D97 0.05079 -0.04165 0.000001000.00000 178 D98 0.03359 -0.03939 0.000001000.00000 RFO step: Lambda0=7.216060575D-06 Lambda=-4.08939862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05071781 RMS(Int)= 0.00284097 Iteration 2 RMS(Cart)= 0.00276310 RMS(Int)= 0.00122632 Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00122628 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 0.00113 0.00000 0.00764 0.00592 2.66824 R2 2.66066 0.00209 0.00000 0.00789 0.00695 2.66761 R3 2.06190 0.00083 0.00000 0.00361 0.00361 2.06551 R4 2.65719 0.00020 0.00000 0.01293 0.01345 2.67063 R5 2.81157 0.00099 0.00000 0.00768 0.00772 2.81929 R6 4.09575 0.00475 0.00000 0.05527 0.05662 4.15238 R7 2.06295 0.00074 0.00000 0.00407 0.00407 2.06702 R8 2.81071 0.00197 0.00000 0.01670 0.01712 2.82784 R9 4.08324 0.00521 0.00000 0.06908 0.06815 4.15139 R10 2.30711 -0.00112 0.00000 0.00004 -0.00006 2.30704 R11 2.30542 0.00050 0.00000 0.00113 -0.00131 2.30411 R12 5.01607 0.00233 0.00000 0.06489 0.06430 5.08037 R13 5.09985 0.00277 0.00000 -0.13890 -0.13714 4.96271 R14 2.61197 0.01131 0.00000 0.03138 0.03179 2.64376 R15 2.08190 0.00113 0.00000 0.00358 0.00358 2.08547 R16 2.79284 0.01029 0.00000 0.04503 0.04528 2.83812 R17 2.67525 -0.01528 0.00000 -0.06606 -0.06576 2.60949 R18 2.07773 -0.00038 0.00000 -0.00178 -0.00178 2.07596 R19 2.61474 0.00982 0.00000 0.02897 0.02883 2.64357 R20 2.07818 -0.00032 0.00000 -0.00115 -0.00115 2.07703 R21 2.08176 0.00126 0.00000 0.00482 0.00482 2.08658 R22 2.79270 0.01046 0.00000 0.04895 0.04763 2.84034 R23 2.12333 0.00091 0.00000 0.00138 0.00074 2.12407 R24 2.12940 -0.00027 0.00000 0.00092 0.00092 2.13032 R25 2.90460 -0.01059 0.00000 -0.06352 -0.06244 2.84216 R26 2.12355 0.00117 0.00000 0.00690 0.00811 2.13166 R27 2.12883 -0.00019 0.00000 -0.00029 -0.00029 2.12854 A1 1.87569 0.00136 0.00000 0.01014 0.01033 1.88602 A2 2.20478 -0.00012 0.00000 0.00377 0.00415 2.20893 A3 2.10894 -0.00018 0.00000 0.00202 0.00278 2.11172 A4 1.56911 0.00025 0.00000 0.01563 0.01540 1.58451 A5 1.86673 0.00063 0.00000 0.00485 0.00346 1.87019 A6 1.87375 -0.00099 0.00000 -0.02007 -0.02014 1.85361 A7 1.70608 -0.00001 0.00000 -0.02114 -0.02081 1.68527 A8 2.20379 -0.00023 0.00000 0.00193 0.00174 2.20554 A9 1.86477 0.00074 0.00000 -0.00164 -0.00120 1.86357 A10 1.88417 -0.00107 0.00000 -0.00374 -0.00445 1.87972 A11 2.10809 -0.00027 0.00000 0.00718 0.00692 2.11501 A12 1.54566 0.00056 0.00000 -0.01465 -0.01374 1.53191 A13 1.73118 -0.00009 0.00000 0.00554 0.00491 1.73609 A14 1.90732 -0.00141 0.00000 -0.00750 -0.00778 1.89954 A15 2.01982 0.00109 0.00000 0.00219 0.00084 2.02067 A16 2.35570 0.00034 0.00000 0.00592 0.00727 2.36297 A17 1.90559 -0.00116 0.00000 -0.00752 -0.00669 1.89890 A18 2.02239 0.00121 0.00000 0.01027 0.00665 2.02905 A19 2.35493 -0.00004 0.00000 -0.00219 0.00031 2.35524 A20 1.12375 0.00107 0.00000 0.04571 0.04381 1.16756 A21 1.03173 0.00119 0.00000 -0.04062 -0.04189 0.98984 A22 1.62187 0.00110 0.00000 0.01248 0.01356 1.63542 A23 1.69285 -0.00044 0.00000 -0.01535 -0.01498 1.67786 A24 1.73834 -0.00084 0.00000 0.00156 -0.00035 1.73800 A25 2.10736 -0.00020 0.00000 0.00343 0.00312 2.11047 A26 2.08412 0.00071 0.00000 -0.00100 -0.00078 2.08334 A27 2.02628 -0.00045 0.00000 -0.00198 -0.00175 2.02453 A28 2.06234 -0.00022 0.00000 -0.00811 -0.00856 2.05379 A29 2.10478 0.00207 0.00000 0.02490 0.02291 2.12769 A30 2.10786 -0.00189 0.00000 -0.00469 -0.00670 2.10115 A31 2.06180 0.00045 0.00000 0.00830 0.00731 2.06910 A32 2.10445 -0.00211 0.00000 -0.00829 -0.01010 2.09435 A33 2.09898 0.00188 0.00000 0.01798 0.01628 2.11525 A34 1.61642 0.00087 0.00000 -0.00484 -0.00383 1.61258 A35 1.69979 -0.00051 0.00000 -0.00626 -0.00565 1.69414 A36 1.72661 -0.00052 0.00000 -0.03072 -0.03223 1.69438 A37 2.10473 -0.00033 0.00000 -0.00815 -0.00851 2.09622 A38 2.09302 0.00099 0.00000 0.02913 0.02898 2.12200 A39 2.02389 -0.00061 0.00000 -0.00547 -0.00591 2.01798 A40 1.91151 0.00020 0.00000 -0.00251 -0.00346 1.90806 A41 1.86893 0.00092 0.00000 0.00116 0.00175 1.87067 A42 1.98134 -0.00036 0.00000 -0.00213 -0.00356 1.97777 A43 1.85286 0.00024 0.00000 0.01458 0.01425 1.86711 A44 1.93850 0.00046 0.00000 0.00479 0.00695 1.94546 A45 1.90496 -0.00141 0.00000 -0.01497 -0.01508 1.88988 A46 2.20406 -0.00001 0.00000 -0.02310 -0.02567 2.17839 A47 1.98316 -0.00063 0.00000 -0.00647 -0.00938 1.97377 A48 1.91855 -0.00029 0.00000 0.00945 0.00577 1.92432 A49 1.87200 0.00134 0.00000 0.02216 0.02483 1.89683 A50 1.92836 0.00100 0.00000 -0.01231 -0.00624 1.92212 A51 1.90796 -0.00151 0.00000 -0.00585 -0.00679 1.90117 A52 1.84804 0.00012 0.00000 -0.00609 -0.00754 1.84050 A53 2.21066 -0.00001 0.00000 0.04418 0.03924 2.24990 D1 -0.08192 0.00147 0.00000 -0.01927 -0.01937 -0.10129 D2 3.03600 0.00198 0.00000 0.00203 0.00218 3.03818 D3 0.09352 -0.00154 0.00000 0.01586 0.01599 0.10951 D4 -3.02655 -0.00200 0.00000 -0.00576 -0.00579 -3.03234 D5 0.02700 0.00011 0.00000 0.00056 0.00051 0.02751 D6 2.68511 0.00058 0.00000 0.01818 0.01835 2.70345 D7 -1.75025 0.00035 0.00000 0.02220 0.02156 -1.72869 D8 -2.63947 -0.00059 0.00000 -0.02293 -0.02327 -2.66274 D9 0.01864 -0.00012 0.00000 -0.00532 -0.00543 0.01321 D10 1.86647 -0.00035 0.00000 -0.00129 -0.00222 1.86425 D11 1.82743 -0.00044 0.00000 0.00667 0.00635 1.83378 D12 -1.79765 0.00003 0.00000 0.02428 0.02419 -1.77345 D13 0.05018 -0.00020 0.00000 0.02831 0.02741 0.07759 D14 -2.76797 0.00043 0.00000 -0.02838 -0.02843 -2.79641 D15 0.34626 0.00104 0.00000 -0.00070 -0.00075 0.34551 D16 -0.07001 0.00109 0.00000 -0.00593 -0.00582 -0.07583 D17 3.04423 0.00170 0.00000 0.02175 0.02186 3.06609 D18 1.86506 0.00018 0.00000 -0.03429 -0.03436 1.83070 D19 -1.30389 0.00079 0.00000 -0.00661 -0.00668 -1.31056 D20 1.16510 -0.00010 0.00000 -0.02014 -0.02015 1.14495 D21 -0.95213 0.00014 0.00000 -0.01016 -0.01011 -0.96224 D22 -3.00905 0.00102 0.00000 0.00412 0.00422 -3.00483 D23 -1.07457 0.00017 0.00000 -0.02549 -0.02562 -1.10019 D24 3.09139 0.00042 0.00000 -0.01550 -0.01559 3.07580 D25 1.03447 0.00129 0.00000 -0.00122 -0.00126 1.03321 D26 -3.00390 -0.00025 0.00000 -0.01733 -0.01674 -3.02065 D27 1.16205 0.00000 0.00000 -0.00734 -0.00671 1.15534 D28 -0.89487 0.00087 0.00000 0.00694 0.00762 -0.88725 D29 0.03838 -0.00084 0.00000 0.01510 0.01513 0.05351 D30 -3.07307 -0.00151 0.00000 -0.01189 -0.01229 -3.08536 D31 2.72852 -0.00041 0.00000 0.02998 0.03028 2.75879 D32 -0.38293 -0.00108 0.00000 0.00299 0.00286 -0.38007 D33 -1.91709 0.00013 0.00000 0.01749 0.01840 -1.89868 D34 1.25465 -0.00053 0.00000 -0.00950 -0.00902 1.24563 D35 0.99309 -0.00032 0.00000 -0.02323 -0.02299 0.97010 D36 3.11303 -0.00040 0.00000 -0.01962 -0.01959 3.09344 D37 -1.10981 -0.00117 0.00000 -0.02527 -0.02525 -1.13507 D38 -1.23870 -0.00006 0.00000 -0.01875 -0.01868 -1.25738 D39 0.88124 -0.00013 0.00000 -0.01515 -0.01528 0.86597 D40 2.94159 -0.00091 0.00000 -0.02080 -0.02094 2.92064 D41 2.93320 0.00012 0.00000 -0.02387 -0.02363 2.90956 D42 -1.23005 0.00005 0.00000 -0.02026 -0.02023 -1.25028 D43 0.83030 -0.00072 0.00000 -0.02591 -0.02590 0.80440 D44 1.54526 -0.00193 0.00000 0.00456 0.00353 1.54879 D45 -1.62792 -0.00127 0.00000 0.03273 0.03226 -1.59567 D46 -1.44643 0.00159 0.00000 0.08450 0.08263 -1.36380 D47 1.72388 0.00098 0.00000 0.05567 0.05357 1.77745 D48 0.76544 0.00034 0.00000 -0.11558 -0.11479 0.65066 D49 -0.96359 -0.00005 0.00000 -0.16292 -0.16421 -1.12781 D50 -1.20728 -0.00009 0.00000 0.01173 0.01171 -1.19557 D51 1.79804 -0.00060 0.00000 0.11123 0.11225 1.91029 D52 -2.95118 -0.00022 0.00000 0.02157 0.02048 -2.93070 D53 0.05414 -0.00073 0.00000 0.12107 0.12102 0.17516 D54 0.58585 -0.00030 0.00000 0.02071 0.01917 0.60502 D55 -2.69202 -0.00080 0.00000 0.12021 0.11972 -2.57231 D56 -1.06848 0.00132 0.00000 -0.05917 -0.05972 -1.12820 D57 -3.07039 0.00046 0.00000 -0.07563 -0.07565 3.13714 D58 1.10918 0.00182 0.00000 -0.05639 -0.05588 1.05330 D59 -2.79468 0.00035 0.00000 -0.07453 -0.07527 -2.86995 D60 1.48659 -0.00052 0.00000 -0.09099 -0.09120 1.39539 D61 -0.61703 0.00084 0.00000 -0.07174 -0.07143 -0.68845 D62 0.72448 0.00024 0.00000 -0.07654 -0.07758 0.64690 D63 -1.27743 -0.00063 0.00000 -0.09300 -0.09351 -1.37094 D64 2.90214 0.00073 0.00000 -0.07375 -0.07374 2.82840 D65 0.03673 -0.00081 0.00000 -0.02081 -0.02105 0.01567 D66 2.97637 0.00058 0.00000 0.08131 0.08053 3.05690 D67 -2.96834 -0.00063 0.00000 -0.12290 -0.12241 -3.09075 D68 -0.02870 0.00076 0.00000 -0.02078 -0.02084 -0.04953 D69 1.17389 0.00107 0.00000 0.03278 0.03243 1.20632 D70 2.92220 0.00095 0.00000 0.02126 0.02228 2.94448 D71 -0.60389 0.00099 0.00000 0.06661 0.06805 -0.53584 D72 -1.76640 0.00016 0.00000 -0.06586 -0.06724 -1.83364 D73 -0.01809 0.00004 0.00000 -0.07738 -0.07739 -0.09549 D74 2.73900 0.00008 0.00000 -0.03203 -0.03162 2.70738 D75 -1.19287 -0.00169 0.00000 -0.09874 -0.09928 -1.29214 D76 0.97824 -0.00105 0.00000 -0.11238 -0.10992 0.86833 D77 2.97969 -0.00033 0.00000 -0.10276 -0.10208 2.87761 D78 0.52210 -0.00074 0.00000 -0.11595 -0.11733 0.40477 D79 2.69321 -0.00010 0.00000 -0.12960 -0.12797 2.56524 D80 -1.58853 0.00062 0.00000 -0.11997 -0.12013 -1.70867 D81 -2.98682 -0.00066 0.00000 -0.07365 -0.07448 -3.06131 D82 -0.81571 -0.00003 0.00000 -0.08730 -0.08512 -0.90084 D83 1.18573 0.00070 0.00000 -0.07768 -0.07728 1.10845 D84 0.48663 -0.00121 0.00000 0.11563 0.11452 0.60115 D85 2.49883 0.00009 0.00000 0.12346 0.12244 2.62128 D86 -1.71567 -0.00122 0.00000 0.11677 0.11667 -1.59899 D87 0.07063 -0.00044 0.00000 0.11012 0.10902 0.17965 D88 -2.09517 -0.00037 0.00000 0.11207 0.11315 -1.98203 D89 2.16096 -0.00021 0.00000 0.12996 0.12966 2.29062 D90 2.23368 -0.00009 0.00000 0.10893 0.10716 2.34084 D91 0.06787 -0.00002 0.00000 0.11088 0.11129 0.17917 D92 -1.95918 0.00014 0.00000 0.12877 0.12781 -1.83137 D93 -2.01252 -0.00039 0.00000 0.12042 0.11937 -1.89315 D94 2.10486 -0.00032 0.00000 0.12237 0.12350 2.22836 D95 0.07781 -0.00016 0.00000 0.14027 0.14001 0.21782 D96 -0.29931 0.00101 0.00000 0.17019 0.17356 -0.12576 D97 1.90316 0.00072 0.00000 0.15983 0.16117 2.06433 D98 -2.31597 -0.00049 0.00000 0.14290 0.14567 -2.17030 Item Value Threshold Converged? Maximum Force 0.015283 0.000450 NO RMS Force 0.002343 0.000300 NO Maximum Displacement 0.288704 0.001800 NO RMS Displacement 0.050803 0.001200 NO Predicted change in Energy=-3.278482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.951826 0.142828 0.463334 2 6 0 0.255045 0.731207 -1.069826 3 1 0 -0.137133 1.348627 -1.882033 4 6 0 0.323409 -0.680118 -1.042756 5 1 0 0.015121 -1.359870 -1.842344 6 6 0 1.430730 -1.040924 -0.103100 7 6 0 1.326866 1.241080 -0.165941 8 8 0 1.957473 -2.080309 0.261122 9 8 0 1.752946 2.345101 0.127722 10 6 0 -1.390749 -1.409629 0.121500 11 6 0 -2.329964 -0.745133 -0.674474 12 6 0 -2.357949 0.634274 -0.617097 13 6 0 -1.440387 1.287700 0.212414 14 1 0 -1.183183 -2.483786 -0.023426 15 1 0 -3.004430 -1.286940 -1.351490 16 1 0 -3.024529 1.198607 -1.284373 17 1 0 -1.311030 2.381962 0.141345 18 6 0 -1.036276 -0.846455 1.467899 19 1 0 -0.088358 -1.326790 1.834137 20 1 0 -1.855250 -1.148441 2.181295 21 6 0 -0.932159 0.653913 1.476990 22 1 0 0.133943 0.967907 1.670069 23 1 0 -1.525517 1.056106 2.345831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361320 0.000000 3 H 3.364290 1.093019 0.000000 4 C 2.365859 1.413239 2.243276 0.000000 5 H 3.365276 2.242087 2.713063 1.093821 0.000000 6 C 1.411970 2.336074 3.366415 1.496428 2.265093 7 C 1.411637 1.491904 2.258281 2.338105 3.360944 8 O 2.232322 3.546027 4.553909 2.516109 2.952345 9 O 2.236559 2.506487 2.933338 3.544791 4.541807 10 C 3.701322 2.951453 3.632309 2.196819 2.415705 11 C 4.518497 3.003025 3.263516 2.679599 2.690956 12 C 4.470236 2.653695 2.653749 3.016371 3.333062 13 C 3.588984 2.197342 2.467568 2.925531 3.653787 14 H 4.118777 3.674185 4.385890 2.561654 2.451037 15 H 5.468299 3.844012 3.930531 3.396772 3.060055 16 H 5.378964 3.319653 2.952415 3.846644 4.012057 17 H 3.970343 2.577696 2.557318 3.667399 4.437905 18 C 3.304026 3.255238 4.104739 2.860035 3.510946 19 H 2.863779 3.575790 4.579317 2.977289 3.678086 20 H 4.371795 4.307691 5.069310 3.919233 4.442146 21 C 3.099367 2.810996 3.521040 3.115319 3.996328 22 H 2.332737 2.752765 3.582717 3.179828 4.215414 23 H 4.058299 3.865575 4.459598 4.232673 5.074575 6 7 8 9 10 6 C 0.000000 7 C 2.285231 0.000000 8 O 1.220835 3.407591 0.000000 9 O 3.409145 1.219280 4.432142 0.000000 10 C 2.854318 3.807140 3.417587 4.897025 0.000000 11 C 3.815335 4.192381 4.586955 5.182974 1.399019 12 C 4.174275 3.761598 5.173307 4.514548 2.378769 13 C 3.710168 2.793388 4.784486 3.364914 2.699317 14 H 2.986761 4.493917 3.179227 5.653481 1.103585 15 H 4.614070 5.153304 5.277351 6.165421 2.188314 16 H 5.124474 4.493031 6.161184 5.112017 3.383579 17 H 4.392397 2.890421 5.532569 3.064228 3.792481 18 C 2.931207 3.551293 3.455610 4.445432 1.501868 19 H 2.478352 3.549243 2.688418 4.448037 2.153186 20 H 4.003458 4.620086 4.369473 5.425963 2.127613 21 C 3.309441 2.854327 4.159841 3.448250 2.511148 22 H 2.976774 2.206496 3.821258 2.626151 3.221092 23 H 4.374265 3.805169 5.129750 4.162912 3.323501 11 12 13 14 15 11 C 0.000000 12 C 1.380884 0.000000 13 C 2.389629 1.398919 0.000000 14 H 2.182174 3.384497 3.787595 0.000000 15 H 1.098549 2.156000 3.394230 2.552084 0.000000 16 H 2.152330 1.099116 2.181241 4.305875 2.486535 17 H 3.388586 2.173864 1.104171 4.870215 4.307784 18 C 2.504727 2.878643 2.508817 2.219569 3.466498 19 H 3.414125 3.873675 3.360583 2.447003 4.318944 20 H 2.922914 3.355857 3.159649 2.663759 3.717575 21 C 2.922326 2.533469 1.503041 3.487036 4.007682 22 H 3.808179 3.398819 2.169226 4.064103 4.905460 23 H 3.607470 3.106417 2.147638 4.273336 4.620306 16 17 18 19 20 16 H 0.000000 17 H 2.523704 0.000000 18 C 3.963638 3.501130 0.000000 19 H 4.972306 4.256208 1.124011 0.000000 20 H 4.345883 4.113552 1.127318 1.809484 0.000000 21 C 3.507111 2.216673 1.504004 2.182370 2.143974 22 H 4.331039 2.534659 2.168454 2.311270 2.949096 23 H 3.930105 2.581406 2.151711 2.829390 2.235133 21 22 23 21 C 0.000000 22 H 1.128027 0.000000 23 H 1.126374 1.793946 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 8 0 -2.005295 0.074648 0.326996 2 6 0 -0.320403 -0.734324 -1.116103 3 1 0 0.039458 -1.420524 -1.887026 4 6 0 -0.257706 0.677127 -1.149569 5 1 0 0.139238 1.289602 -1.964280 6 6 0 -1.357390 1.179313 -0.267640 7 6 0 -1.464770 -1.103128 -0.232822 8 8 0 -1.796797 2.277765 0.033629 9 8 0 -2.001555 -2.149289 0.089750 10 6 0 1.477067 1.297191 0.047133 11 6 0 2.376338 0.514690 -0.685163 12 6 0 2.273610 -0.857561 -0.570204 13 6 0 1.271845 -1.386620 0.250487 14 1 0 1.375560 2.378374 -0.149434 15 1 0 3.120687 0.961777 -1.358118 16 1 0 2.906619 -1.509700 -1.188324 17 1 0 1.043445 -2.466469 0.219602 18 6 0 1.026728 0.829169 1.401296 19 1 0 0.116012 1.410212 1.711754 20 1 0 1.845948 1.086074 2.131862 21 6 0 0.782884 -0.653434 1.468062 22 1 0 -0.313721 -0.859419 1.633810 23 1 0 1.306717 -1.069449 2.374290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226077 0.8837818 0.6793309 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 471.0436478845 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.008760 0.004643 0.009919 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462277405694E-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 8 0.003307944 -0.000569138 -0.005057901 2 6 0.003244949 -0.007879347 0.001353979 3 1 0.000263775 -0.000956782 0.001172288 4 6 0.004070016 0.006746952 0.002650192 5 1 0.001175310 0.001108175 0.001236873 6 6 -0.004771508 0.003228638 -0.001460001 7 6 -0.002337708 -0.005316772 -0.004289963 8 8 -0.001974865 0.001116520 -0.000967956 9 8 0.000619669 0.001813827 0.000564121 10 6 -0.001209892 0.000860636 0.001538865 11 6 0.001452217 -0.021319088 0.010874868 12 6 0.002680220 0.021972848 0.010582774 13 6 0.001417929 -0.001471876 0.000796107 14 1 -0.001772498 0.001517329 0.000921513 15 1 0.004283107 -0.001742945 -0.003692122 16 1 0.001900969 0.002139552 -0.001251431 17 1 -0.000720242 -0.001637128 0.000943627 18 6 -0.003531197 -0.014052171 -0.009631515 19 1 0.000072581 0.001665237 0.000519202 20 1 0.000634407 -0.002543448 -0.000658274 21 6 -0.003520589 0.013210547 -0.006838188 22 1 -0.004175125 0.000644658 0.002676077 23 1 -0.001109467 0.001463776 -0.001983134 ------------------------------------------------------------------- Cartesian Forces: Max 0.021972848 RMS 0.005523177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019071293 RMS 0.002707970 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 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 --- -0.08287 -0.00294 0.00529 0.00669 0.00733 Eigenvalues --- 0.01110 0.01240 0.01684 0.01890 0.02268 Eigenvalues --- 0.02400 0.02596 0.02714 0.03194 0.03435 Eigenvalues --- 0.03534 0.03633 0.03826 0.04876 0.05149 Eigenvalues --- 0.05402 0.06550 0.06913 0.07057 0.07286 Eigenvalues --- 0.07475 0.08280 0.08613 0.09385 0.10125 Eigenvalues --- 0.10482 0.11891 0.12020 0.14493 0.15932 Eigenvalues --- 0.16289 0.18015 0.18729 0.19188 0.20903 Eigenvalues --- 0.23482 0.26411 0.27560 0.29172 0.29623 Eigenvalues --- 0.30235 0.32547 0.33146 0.35172 0.35825 Eigenvalues --- 0.35885 0.35925 0.36021 0.36251 0.36560 Eigenvalues --- 0.37070 0.38147 0.44039 0.53541 0.56788 Eigenvalues --- 0.64148 1.00081 1.043611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D55 D8 1 0.49391 0.48150 0.17385 -0.15795 -0.15692 D15 D6 R17 D31 D71 1 -0.15593 0.15315 0.14287 0.13778 0.13672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05010 -0.00294 0.00800 -0.08287 2 R2 0.04678 -0.00538 -0.00016 -0.00294 3 R3 -0.00244 -0.00359 -0.00164 0.00529 4 R4 0.01664 -0.10348 0.00273 0.00669 5 R5 0.00678 -0.01789 0.00046 0.00733 6 R6 -0.33813 0.48150 0.00095 0.01110 7 R7 -0.00260 -0.00415 -0.00471 0.01240 8 R8 0.00411 -0.01567 0.00318 0.01684 9 R9 -0.36200 0.49391 0.00105 0.01890 10 R10 -0.00460 -0.00521 -0.00098 0.02268 11 R11 0.00551 -0.00659 0.00203 0.02400 12 R12 0.29248 -0.01360 -0.00017 0.02596 13 R13 0.27395 0.03974 -0.00243 0.02714 14 R14 0.03931 -0.07328 0.00017 0.03194 15 R15 -0.00479 -0.00175 0.00227 0.03435 16 R16 0.00766 0.00419 0.00123 0.03534 17 R17 -0.23260 0.14287 -0.00016 0.03633 18 R18 -0.00549 0.00913 -0.00152 0.03826 19 R19 0.04017 -0.07037 0.00195 0.04876 20 R20 -0.00561 0.00922 0.00002 0.05149 21 R21 -0.00491 -0.00269 -0.00040 0.05402 22 R22 0.01071 0.00703 -0.00031 0.06550 23 R23 -0.01076 0.00800 -0.00018 0.06913 24 R24 -0.00924 0.01422 0.00038 0.07057 25 R25 -0.16159 0.08588 0.00153 0.07286 26 R26 -0.01598 0.01139 0.00007 0.07475 27 R27 -0.00905 0.01450 0.00057 0.08280 28 A1 0.04097 -0.01313 -0.00177 0.08613 29 A2 0.03061 0.05418 -0.00003 0.09385 30 A3 -0.11009 0.00029 -0.00052 0.10125 31 A4 -0.00482 -0.08981 -0.00246 0.10482 32 A5 0.02609 0.01548 0.00055 0.11891 33 A6 0.04689 -0.00481 -0.00089 0.12020 34 A7 0.07030 -0.05782 -0.00058 0.14493 35 A8 0.02710 0.05073 -0.00033 0.15932 36 A9 0.01942 0.01639 -0.00226 0.16289 37 A10 0.00584 0.00531 -0.00121 0.18015 38 A11 -0.10224 0.00274 0.00245 0.18729 39 A12 0.02315 -0.10418 -0.00101 0.19188 40 A13 0.08250 -0.04499 -0.00192 0.20903 41 A14 -0.04937 -0.00826 0.00072 0.23482 42 A15 0.05709 -0.01875 -0.00297 0.26411 43 A16 -0.00755 0.02703 0.00081 0.27560 44 A17 -0.05435 -0.00551 0.01677 0.29172 45 A18 0.06232 -0.01817 0.00193 0.29623 46 A19 -0.00799 0.02369 -0.00028 0.30235 47 A20 -0.08484 0.06240 0.00404 0.32547 48 A21 -0.04319 0.03443 0.01167 0.33146 49 A22 0.02853 -0.06898 -0.00695 0.35172 50 A23 0.03353 -0.03456 -0.00016 0.35825 51 A24 0.02025 -0.05523 -0.00052 0.35885 52 A25 0.04935 0.02891 0.00666 0.35925 53 A26 -0.11537 0.02421 0.00037 0.36021 54 A27 0.03506 0.00781 0.00277 0.36251 55 A28 0.04635 0.02355 -0.00912 0.36560 56 A29 -0.01978 0.00206 -0.00008 0.37070 57 A30 -0.02679 -0.02656 0.01102 0.38147 58 A31 0.04556 0.02485 0.01906 0.44039 59 A32 -0.02646 -0.02733 -0.00137 0.53541 60 A33 -0.01900 -0.00066 -0.00044 0.56788 61 A34 0.01544 -0.06910 -0.00380 0.64148 62 A35 0.05791 -0.04098 0.00192 1.00081 63 A36 0.01423 -0.04709 -0.00215 1.04361 64 A37 0.05469 0.02212 0.000001000.00000 65 A38 -0.12466 0.02102 0.000001000.00000 66 A39 0.04114 0.00849 0.000001000.00000 67 A40 0.00449 -0.00785 0.000001000.00000 68 A41 0.00192 -0.02456 0.000001000.00000 69 A42 0.02652 0.02636 0.000001000.00000 70 A43 -0.00131 0.00124 0.000001000.00000 71 A44 -0.03364 0.00364 0.000001000.00000 72 A45 0.00189 -0.00123 0.000001000.00000 73 A46 -0.05807 0.04463 0.000001000.00000 74 A47 0.04143 0.01093 0.000001000.00000 75 A48 0.00416 0.00206 0.000001000.00000 76 A49 -0.01246 -0.01593 0.000001000.00000 77 A50 -0.04574 0.00793 0.000001000.00000 78 A51 -0.00125 0.00312 0.000001000.00000 79 A52 0.01219 -0.00995 0.000001000.00000 80 A53 -0.09696 0.03767 0.000001000.00000 81 D1 -0.14291 0.03913 0.000001000.00000 82 D2 -0.07962 0.04726 0.000001000.00000 83 D3 0.14004 -0.04243 0.000001000.00000 84 D4 0.07603 -0.02648 0.000001000.00000 85 D5 -0.00445 0.00124 0.000001000.00000 86 D6 -0.15574 0.15315 0.000001000.00000 87 D7 -0.05240 0.11154 0.000001000.00000 88 D8 0.14801 -0.15692 0.000001000.00000 89 D9 -0.00328 -0.00502 0.000001000.00000 90 D10 0.10006 -0.04663 0.000001000.00000 91 D11 0.04275 -0.09666 0.000001000.00000 92 D12 -0.10853 0.05524 0.000001000.00000 93 D13 -0.00520 0.01363 0.000001000.00000 94 D14 0.01912 -0.13573 0.000001000.00000 95 D15 0.10022 -0.15593 0.000001000.00000 96 D16 -0.08195 0.02830 0.000001000.00000 97 D17 -0.00085 0.00810 0.000001000.00000 98 D18 0.00008 0.00548 0.000001000.00000 99 D19 0.08118 -0.01472 0.000001000.00000 100 D20 0.11556 0.00668 0.000001000.00000 101 D21 0.05034 0.00093 0.000001000.00000 102 D22 -0.00657 0.01005 0.000001000.00000 103 D23 0.07291 -0.01574 0.000001000.00000 104 D24 0.00769 -0.02149 0.000001000.00000 105 D25 -0.04922 -0.01237 0.000001000.00000 106 D26 0.00970 -0.01083 0.000001000.00000 107 D27 -0.05552 -0.01659 0.000001000.00000 108 D28 -0.11243 -0.00747 0.000001000.00000 109 D29 0.08847 -0.01983 0.000001000.00000 110 D30 0.00722 -0.03015 0.000001000.00000 111 D31 -0.01376 0.13778 0.000001000.00000 112 D32 -0.09500 0.12745 0.000001000.00000 113 D33 0.04397 -0.01290 0.000001000.00000 114 D34 -0.03727 -0.02322 0.000001000.00000 115 D35 -0.05411 -0.01510 0.000001000.00000 116 D36 0.00552 -0.00211 0.000001000.00000 117 D37 0.05438 -0.01417 0.000001000.00000 118 D38 -0.09284 -0.03147 0.000001000.00000 119 D39 -0.03320 -0.01849 0.000001000.00000 120 D40 0.01565 -0.03055 0.000001000.00000 121 D41 0.00240 -0.01388 0.000001000.00000 122 D42 0.06204 -0.00090 0.000001000.00000 123 D43 0.11090 -0.01296 0.000001000.00000 124 D44 -0.05309 -0.00092 0.000001000.00000 125 D45 0.03217 0.00995 0.000001000.00000 126 D46 0.01379 0.01094 0.000001000.00000 127 D47 -0.07183 0.03226 0.000001000.00000 128 D48 0.10667 -0.04185 0.000001000.00000 129 D49 -0.02706 -0.01810 0.000001000.00000 130 D50 0.04381 -0.02646 0.000001000.00000 131 D51 0.03600 -0.05752 0.000001000.00000 132 D52 -0.02143 0.05208 0.000001000.00000 133 D53 -0.02925 0.02102 0.000001000.00000 134 D54 0.06146 -0.12688 0.000001000.00000 135 D55 0.05364 -0.15795 0.000001000.00000 136 D56 -0.00475 -0.00277 0.000001000.00000 137 D57 -0.00654 0.01297 0.000001000.00000 138 D58 -0.02603 0.01518 0.000001000.00000 139 D59 -0.01956 0.10516 0.000001000.00000 140 D60 -0.02135 0.12091 0.000001000.00000 141 D61 -0.04084 0.12312 0.000001000.00000 142 D62 0.05405 -0.06967 0.000001000.00000 143 D63 0.05225 -0.05392 0.000001000.00000 144 D64 0.03276 -0.05171 0.000001000.00000 145 D65 -0.00233 -0.00243 0.000001000.00000 146 D66 -0.00232 -0.03755 0.000001000.00000 147 D67 0.00524 0.02755 0.000001000.00000 148 D68 0.00526 -0.00757 0.000001000.00000 149 D69 -0.06701 0.04052 0.000001000.00000 150 D70 0.01729 -0.04521 0.000001000.00000 151 D71 -0.07505 0.13672 0.000001000.00000 152 D72 -0.06665 0.07765 0.000001000.00000 153 D73 0.01766 -0.00808 0.000001000.00000 154 D74 -0.07468 0.17385 0.000001000.00000 155 D75 0.07275 -0.02317 0.000001000.00000 156 D76 0.04625 -0.00325 0.000001000.00000 157 D77 0.05607 -0.02306 0.000001000.00000 158 D78 0.07486 -0.13113 0.000001000.00000 159 D79 0.04836 -0.11121 0.000001000.00000 160 D80 0.05819 -0.13103 0.000001000.00000 161 D81 -0.00927 0.04551 0.000001000.00000 162 D82 -0.03577 0.06544 0.000001000.00000 163 D83 -0.02594 0.04562 0.000001000.00000 164 D84 -0.11216 0.09131 0.000001000.00000 165 D85 -0.10832 0.05913 0.000001000.00000 166 D86 -0.12557 0.06042 0.000001000.00000 167 D87 -0.01381 0.00624 0.000001000.00000 168 D88 -0.01467 -0.01043 0.000001000.00000 169 D89 -0.00335 -0.00463 0.000001000.00000 170 D90 -0.01395 0.01876 0.000001000.00000 171 D91 -0.01480 0.00209 0.000001000.00000 172 D92 -0.00349 0.00788 0.000001000.00000 173 D93 -0.03376 0.02160 0.000001000.00000 174 D94 -0.03461 0.00493 0.000001000.00000 175 D95 -0.02330 0.01073 0.000001000.00000 176 D96 0.01035 -0.03845 0.000001000.00000 177 D97 0.03377 -0.01730 0.000001000.00000 178 D98 0.01615 -0.01519 0.000001000.00000 RFO step: Lambda0=7.652650957D-04 Lambda=-6.48793957D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06267362 RMS(Int)= 0.00347027 Iteration 2 RMS(Cart)= 0.00342799 RMS(Int)= 0.00130729 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00130724 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66824 -0.00319 0.00000 -0.00641 -0.00576 2.66247 R2 2.66761 -0.00273 0.00000 -0.00563 -0.00518 2.66243 R3 2.06551 -0.00151 0.00000 -0.00400 -0.00400 2.06150 R4 2.67063 -0.00577 0.00000 -0.00641 -0.00700 2.66364 R5 2.81929 -0.00498 0.00000 -0.02037 -0.01910 2.80019 R6 4.15238 0.00226 0.00000 -0.09093 -0.09286 4.05951 R7 2.06702 -0.00192 0.00000 -0.00542 -0.00542 2.06160 R8 2.82784 -0.00684 0.00000 -0.02736 -0.02716 2.80068 R9 4.15139 0.00212 0.00000 -0.07982 -0.07914 4.07225 R10 2.30704 -0.00200 0.00000 -0.00060 -0.00043 2.30661 R11 2.30411 0.00171 0.00000 0.00292 0.00549 2.30960 R12 5.08037 0.00038 0.00000 -0.02387 -0.02324 5.05713 R13 4.96271 0.00211 0.00000 0.14103 0.13987 5.10258 R14 2.64376 -0.01008 0.00000 -0.01117 -0.00986 2.63390 R15 2.08547 -0.00193 0.00000 -0.00571 -0.00571 2.07976 R16 2.83812 -0.00916 0.00000 -0.04045 -0.04141 2.79671 R17 2.60949 0.01907 0.00000 0.04061 0.04216 2.65165 R18 2.07596 0.00051 0.00000 0.00009 0.00009 2.07605 R19 2.64357 -0.01064 0.00000 -0.01239 -0.01224 2.63133 R20 2.07703 0.00071 0.00000 0.00101 0.00101 2.07804 R21 2.08658 -0.00177 0.00000 -0.00327 -0.00327 2.08331 R22 2.84034 -0.01006 0.00000 -0.04060 -0.04105 2.79929 R23 2.12407 -0.00044 0.00000 -0.00475 -0.00480 2.11928 R24 2.13032 -0.00020 0.00000 -0.00283 -0.00283 2.12749 R25 2.84216 0.01347 0.00000 0.05207 0.05006 2.89221 R26 2.13166 -0.00144 0.00000 -0.00755 -0.00851 2.12315 R27 2.12854 -0.00042 0.00000 -0.00525 -0.00525 2.12328 A1 1.88602 -0.00225 0.00000 0.00279 0.00089 1.88692 A2 2.20893 0.00039 0.00000 -0.01274 -0.01326 2.19567 A3 2.11172 -0.00057 0.00000 -0.00718 -0.00780 2.10392 A4 1.58451 -0.00087 0.00000 0.03661 0.03863 1.62314 A5 1.87019 0.00012 0.00000 0.00218 0.00299 1.87318 A6 1.85361 0.00147 0.00000 -0.00319 -0.00510 1.84852 A7 1.68527 -0.00049 0.00000 0.00193 0.00063 1.68591 A8 2.20554 0.00030 0.00000 -0.01440 -0.01431 2.19123 A9 1.86357 0.00022 0.00000 0.00313 0.00141 1.86498 A10 1.87972 0.00167 0.00000 0.01561 0.01437 1.89409 A11 2.11501 -0.00064 0.00000 -0.01657 -0.01665 2.09835 A12 1.53191 -0.00092 0.00000 0.00017 0.00079 1.53270 A13 1.73609 -0.00053 0.00000 0.04521 0.04539 1.78148 A14 1.89954 0.00145 0.00000 0.00354 0.00228 1.90183 A15 2.02067 -0.00086 0.00000 -0.00034 0.00101 2.02168 A16 2.36297 -0.00059 0.00000 -0.00326 -0.00368 2.35930 A17 1.89890 0.00057 0.00000 0.00025 -0.00198 1.89693 A18 2.02905 -0.00076 0.00000 -0.00024 0.00088 2.02992 A19 2.35524 0.00019 0.00000 -0.00001 0.00108 2.35632 A20 1.16756 0.00138 0.00000 0.07669 0.07539 1.24295 A21 0.98984 0.00101 0.00000 -0.04157 -0.04360 0.94623 A22 1.63542 -0.00145 0.00000 0.02211 0.02355 1.65897 A23 1.67786 0.00068 0.00000 0.00132 0.00170 1.67957 A24 1.73800 0.00108 0.00000 0.02017 0.01855 1.75654 A25 2.11047 0.00001 0.00000 0.00128 0.00077 2.11125 A26 2.08334 -0.00089 0.00000 -0.03019 -0.03024 2.05311 A27 2.02453 0.00078 0.00000 0.01219 0.01169 2.03622 A28 2.05379 -0.00027 0.00000 -0.00482 -0.00752 2.04627 A29 2.12769 -0.00211 0.00000 -0.01532 -0.02015 2.10754 A30 2.10115 0.00229 0.00000 0.01472 0.00887 2.11002 A31 2.06910 -0.00028 0.00000 -0.00230 -0.00224 2.06687 A32 2.09435 0.00226 0.00000 0.01505 0.01438 2.10872 A33 2.11525 -0.00216 0.00000 -0.01736 -0.01807 2.09718 A34 1.61258 -0.00128 0.00000 -0.00640 -0.00477 1.60781 A35 1.69414 0.00110 0.00000 0.02349 0.02314 1.71728 A36 1.69438 0.00098 0.00000 0.02570 0.02374 1.71812 A37 2.09622 -0.00007 0.00000 -0.00207 -0.00200 2.09422 A38 2.12200 -0.00076 0.00000 -0.01151 -0.01180 2.11020 A39 2.01798 0.00059 0.00000 -0.00014 -0.00070 2.01728 A40 1.90806 0.00020 0.00000 -0.01159 -0.01179 1.89627 A41 1.87067 -0.00114 0.00000 -0.00588 -0.00458 1.86609 A42 1.97777 0.00006 0.00000 -0.00913 -0.01120 1.96657 A43 1.86711 -0.00016 0.00000 0.01151 0.01166 1.87877 A44 1.94546 -0.00082 0.00000 0.00532 0.00568 1.95114 A45 1.88988 0.00185 0.00000 0.01092 0.01123 1.90111 A46 2.17839 -0.00237 0.00000 -0.02986 -0.03304 2.14535 A47 1.97377 0.00086 0.00000 -0.00036 -0.00026 1.97351 A48 1.92432 0.00033 0.00000 -0.01838 -0.01817 1.90615 A49 1.89683 -0.00200 0.00000 -0.00128 -0.00220 1.89463 A50 1.92212 -0.00180 0.00000 -0.00754 -0.01017 1.91196 A51 1.90117 0.00228 0.00000 0.02059 0.02176 1.92293 A52 1.84050 0.00031 0.00000 0.00828 0.01000 1.85049 A53 2.24990 -0.00123 0.00000 -0.03957 -0.04340 2.20650 D1 -0.10129 0.00094 0.00000 0.10908 0.10952 0.00823 D2 3.03818 0.00013 0.00000 0.08547 0.08638 3.12457 D3 0.10951 -0.00090 0.00000 -0.09180 -0.09220 0.01731 D4 -3.03234 -0.00074 0.00000 -0.09645 -0.09745 -3.12980 D5 0.02751 0.00028 0.00000 0.05085 0.05111 0.07861 D6 2.70345 -0.00018 0.00000 -0.01386 -0.01284 2.69062 D7 -1.72869 0.00000 0.00000 0.04465 0.04530 -1.68339 D8 -2.66274 0.00059 0.00000 0.09264 0.09169 -2.57105 D9 0.01321 0.00014 0.00000 0.02793 0.02774 0.04095 D10 1.86425 0.00031 0.00000 0.08645 0.08588 1.95014 D11 1.83378 0.00053 0.00000 0.09092 0.09184 1.92563 D12 -1.77345 0.00008 0.00000 0.02621 0.02790 -1.74556 D13 0.07759 0.00025 0.00000 0.08473 0.08604 0.16363 D14 -2.79641 0.00036 0.00000 0.07890 0.07848 -2.71793 D15 0.34551 0.00015 0.00000 0.08479 0.08513 0.43064 D16 -0.07583 0.00036 0.00000 0.03799 0.03854 -0.03729 D17 3.06609 0.00015 0.00000 0.04388 0.04520 3.11128 D18 1.83070 0.00178 0.00000 0.03578 0.03400 1.86470 D19 -1.31056 0.00157 0.00000 0.04167 0.04065 -1.26991 D20 1.14495 -0.00017 0.00000 -0.07226 -0.07181 1.07314 D21 -0.96224 -0.00002 0.00000 -0.07195 -0.07184 -1.03408 D22 -3.00483 -0.00104 0.00000 -0.08178 -0.08159 -3.08641 D23 -1.10019 -0.00063 0.00000 -0.07184 -0.07141 -1.17160 D24 3.07580 -0.00047 0.00000 -0.07153 -0.07144 3.00436 D25 1.03321 -0.00150 0.00000 -0.08136 -0.08118 0.95203 D26 -3.02065 -0.00092 0.00000 -0.07411 -0.07365 -3.09430 D27 1.15534 -0.00076 0.00000 -0.07381 -0.07368 1.08166 D28 -0.88725 -0.00179 0.00000 -0.08363 -0.08343 -0.97067 D29 0.05351 -0.00056 0.00000 -0.08500 -0.08511 -0.03160 D30 -3.08536 0.00047 0.00000 -0.05474 -0.05558 -3.14094 D31 2.75879 -0.00070 0.00000 -0.14532 -0.14457 2.61423 D32 -0.38007 0.00033 0.00000 -0.11506 -0.11504 -0.49511 D33 -1.89868 -0.00224 0.00000 -0.12062 -0.11987 -2.01855 D34 1.24563 -0.00121 0.00000 -0.09035 -0.09034 1.15530 D35 0.97010 0.00024 0.00000 -0.07725 -0.07682 0.89328 D36 3.09344 0.00010 0.00000 -0.07209 -0.07164 3.02180 D37 -1.13507 0.00131 0.00000 -0.05490 -0.05500 -1.19006 D38 -1.25738 -0.00007 0.00000 -0.06501 -0.06468 -1.32205 D39 0.86597 -0.00021 0.00000 -0.05984 -0.05950 0.80646 D40 2.92064 0.00099 0.00000 -0.04266 -0.04286 2.87779 D41 2.90956 0.00077 0.00000 -0.05073 -0.05096 2.85860 D42 -1.25028 0.00063 0.00000 -0.04557 -0.04579 -1.29607 D43 0.80440 0.00184 0.00000 -0.02838 -0.02914 0.77526 D44 1.54879 0.00204 0.00000 0.16221 0.16186 1.71064 D45 -1.59567 0.00096 0.00000 0.13041 0.13083 -1.46484 D46 -1.36380 -0.00253 0.00000 -0.00630 -0.00679 -1.37059 D47 1.77745 -0.00231 0.00000 -0.01252 -0.01383 1.76362 D48 0.65066 0.00165 0.00000 -0.12670 -0.12860 0.52206 D49 -1.12781 0.00016 0.00000 -0.14466 -0.14379 -1.27160 D50 -1.19557 0.00089 0.00000 0.03083 0.03235 -1.16322 D51 1.91029 -0.00201 0.00000 -0.14281 -0.14018 1.77011 D52 -2.93070 0.00099 0.00000 0.01541 0.01556 -2.91515 D53 0.17516 -0.00192 0.00000 -0.15823 -0.15697 0.01819 D54 0.60502 0.00111 0.00000 0.06145 0.06098 0.66600 D55 -2.57231 -0.00179 0.00000 -0.11220 -0.11155 -2.68385 D56 -1.12820 -0.00097 0.00000 -0.06167 -0.06065 -1.18885 D57 3.13714 -0.00028 0.00000 -0.06613 -0.06592 3.07122 D58 1.05330 -0.00185 0.00000 -0.07031 -0.07014 0.98316 D59 -2.86995 0.00033 0.00000 -0.09173 -0.09056 -2.96051 D60 1.39539 0.00102 0.00000 -0.09618 -0.09583 1.29956 D61 -0.68845 -0.00055 0.00000 -0.10036 -0.10006 -0.78851 D62 0.64690 0.00060 0.00000 -0.04608 -0.04521 0.60169 D63 -1.37094 0.00129 0.00000 -0.05054 -0.05048 -1.42142 D64 2.82840 -0.00028 0.00000 -0.05472 -0.05470 2.77369 D65 0.01567 0.00015 0.00000 0.00227 0.00285 0.01853 D66 3.05690 -0.00200 0.00000 -0.05030 -0.05112 3.00578 D67 -3.09075 0.00310 0.00000 0.17379 0.17626 -2.91449 D68 -0.04953 0.00095 0.00000 0.12122 0.12229 0.07276 D69 1.20632 -0.00102 0.00000 -0.00018 -0.00118 1.20514 D70 2.94448 -0.00052 0.00000 0.02307 0.02263 2.96711 D71 -0.53584 -0.00127 0.00000 -0.02484 -0.02440 -0.56024 D72 -1.83364 0.00089 0.00000 0.05109 0.05048 -1.78316 D73 -0.09549 0.00139 0.00000 0.07435 0.07430 -0.02119 D74 2.70738 0.00065 0.00000 0.02644 0.02726 2.73464 D75 -1.29214 0.00307 0.00000 -0.02287 -0.02316 -1.31530 D76 0.86833 0.00160 0.00000 -0.04697 -0.04998 0.81835 D77 2.87761 0.00103 0.00000 -0.04782 -0.04910 2.82851 D78 0.40477 0.00202 0.00000 -0.01650 -0.01644 0.38832 D79 2.56524 0.00055 0.00000 -0.04061 -0.04326 2.52197 D80 -1.70867 -0.00003 0.00000 -0.04146 -0.04239 -1.75105 D81 -3.06131 0.00120 0.00000 -0.06262 -0.06163 -3.12294 D82 -0.90084 -0.00027 0.00000 -0.08673 -0.08846 -0.98929 D83 1.10845 -0.00085 0.00000 -0.08758 -0.08758 1.02087 D84 0.60115 -0.00024 0.00000 0.11432 0.11298 0.71414 D85 2.62128 -0.00155 0.00000 0.10769 0.10778 2.72905 D86 -1.59899 0.00013 0.00000 0.13090 0.13202 -1.46697 D87 0.17965 -0.00031 0.00000 0.07577 0.07627 0.25592 D88 -1.98203 -0.00001 0.00000 0.10580 0.10755 -1.87448 D89 2.29062 -0.00069 0.00000 0.08837 0.08883 2.37945 D90 2.34084 -0.00064 0.00000 0.05756 0.05663 2.39747 D91 0.17917 -0.00034 0.00000 0.08760 0.08790 0.26707 D92 -1.83137 -0.00102 0.00000 0.07016 0.06919 -1.76218 D93 -1.89315 -0.00017 0.00000 0.08137 0.08139 -1.81176 D94 2.22836 0.00013 0.00000 0.11140 0.11267 2.34103 D95 0.21782 -0.00055 0.00000 0.09397 0.09395 0.31178 D96 -0.12576 -0.00170 0.00000 0.13702 0.13387 0.00811 D97 2.06433 -0.00164 0.00000 0.11806 0.11399 2.17833 D98 -2.17030 0.00031 0.00000 0.14311 0.14006 -2.03024 Item Value Threshold Converged? Maximum Force 0.019071 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.216868 0.001800 NO RMS Displacement 0.062650 0.001200 NO Predicted change in Energy=-4.310500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.012206 0.223405 0.361807 2 6 0 0.213525 0.719006 -1.065614 3 1 0 -0.196759 1.283033 -1.904426 4 6 0 0.308168 -0.684954 -0.983566 5 1 0 0.046510 -1.385787 -1.777635 6 6 0 1.428006 -0.986987 -0.060945 7 6 0 1.307833 1.283957 -0.241578 8 8 0 1.945933 -2.005786 0.367636 9 8 0 1.702212 2.411792 0.015697 10 6 0 -1.392491 -1.422700 0.115186 11 6 0 -2.337760 -0.741772 -0.649985 12 6 0 -2.340937 0.659103 -0.569447 13 6 0 -1.395191 1.278367 0.243555 14 1 0 -1.189932 -2.491094 -0.054339 15 1 0 -2.912444 -1.263404 -1.427516 16 1 0 -2.971992 1.260552 -1.239714 17 1 0 -1.263948 2.372163 0.201530 18 6 0 -1.094509 -0.896323 1.465891 19 1 0 -0.193861 -1.429971 1.868078 20 1 0 -1.970011 -1.162460 2.121742 21 6 0 -0.907922 0.622696 1.479262 22 1 0 0.179311 0.866630 1.623228 23 1 0 -1.445497 1.071453 2.357951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.349129 0.000000 3 H 3.337387 1.090901 0.000000 4 C 2.353484 1.409536 2.230674 0.000000 5 H 3.321245 2.228233 2.682882 1.090953 0.000000 6 C 1.408921 2.322657 3.345336 1.482056 2.239330 7 C 1.408895 1.481795 2.242512 2.329482 3.328354 8 O 2.230183 3.532695 4.535386 2.500524 2.931620 9 O 2.237169 2.500190 2.926954 3.540017 4.514310 10 C 3.789782 2.925830 3.581843 2.154940 2.377995 11 C 4.569190 2.969121 3.202709 2.667478 2.714976 12 C 4.472910 2.602892 2.601722 2.999290 3.367670 13 C 3.568933 2.148202 2.459691 2.874349 3.641624 14 H 4.218455 3.646520 4.318941 2.523867 2.391703 15 H 5.446509 3.719221 3.753229 3.302126 2.982108 16 H 5.336925 3.235907 2.853816 3.822310 4.050163 17 H 3.921229 2.553724 2.600028 3.636202 4.444838 18 C 3.482021 3.275479 4.112735 2.830551 3.473034 19 H 3.141534 3.659319 4.646739 2.989808 3.653896 20 H 4.569031 4.297323 5.033377 3.880856 4.395609 21 C 3.152029 2.782682 3.520106 3.042095 3.943644 22 H 2.316123 2.693109 3.571997 3.036345 4.081286 23 H 4.081604 3.820651 4.446568 4.162456 5.036585 6 7 8 9 10 6 C 0.000000 7 C 2.281284 0.000000 8 O 1.220607 3.405983 0.000000 9 O 3.410683 1.222186 4.438271 0.000000 10 C 2.859383 3.839925 3.398352 4.928531 0.000000 11 C 3.819436 4.190552 4.580754 5.168121 1.393801 12 C 4.144046 3.716377 5.133908 4.445376 2.387923 13 C 3.632491 2.746219 4.686594 3.306127 2.704118 14 H 3.019268 4.530441 3.201130 5.692775 1.100561 15 H 4.558885 5.070131 5.232354 6.073301 2.171534 16 H 5.079459 4.394738 6.118702 4.974896 3.395647 17 H 4.312702 2.827471 5.431147 2.972240 3.798021 18 C 2.950005 3.666104 3.417800 4.568187 1.479957 19 H 2.558870 3.751151 2.676118 4.667499 2.123534 20 H 4.042454 4.723822 4.372951 5.540390 2.104168 21 C 3.227983 2.882382 4.035978 3.486501 2.505825 22 H 2.798495 2.219285 3.598366 2.700168 3.160030 23 H 4.283136 3.792563 4.993250 4.146171 3.354639 11 12 13 14 15 11 C 0.000000 12 C 1.403192 0.000000 13 C 2.401628 1.392442 0.000000 14 H 2.175415 3.393213 3.786781 0.000000 15 H 1.098597 2.181499 3.399285 2.521882 0.000000 16 H 2.181590 1.099649 2.164880 4.319225 2.531634 17 H 3.402168 2.165383 1.102443 4.870546 4.311459 18 C 2.458962 2.848778 2.512727 2.205335 3.436778 19 H 3.377952 3.862084 3.378959 2.411187 4.275439 20 H 2.827487 3.270806 3.132993 2.666293 3.673636 21 C 2.905151 2.500413 1.481320 3.482405 4.003104 22 H 3.753679 3.347020 2.133561 3.995418 4.837668 23 H 3.623754 3.088932 2.125092 4.310011 4.683295 16 17 18 19 20 16 H 0.000000 17 H 2.496052 0.000000 18 C 3.936668 3.508607 0.000000 19 H 4.961380 4.287037 1.121472 0.000000 20 H 4.263137 4.084029 1.125821 1.814006 0.000000 21 C 3.472762 2.195448 1.530494 2.207827 2.174303 22 H 4.275783 2.524054 2.180682 2.339569 2.997550 23 H 3.912689 2.524868 2.188859 2.839663 2.306789 21 22 23 21 C 0.000000 22 H 1.123524 0.000000 23 H 1.123594 1.794929 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 8 0 -2.061926 0.150591 0.260186 2 6 0 -0.343644 -0.750166 -1.064409 3 1 0 -0.014451 -1.450946 -1.832917 4 6 0 -0.225219 0.653170 -1.122858 5 1 0 0.148362 1.223235 -1.974704 6 6 0 -1.296362 1.210976 -0.263792 7 6 0 -1.519925 -1.058861 -0.217776 8 8 0 -1.658498 2.333812 0.049220 9 8 0 -2.083543 -2.083158 0.138435 10 6 0 1.555488 1.234881 -0.057747 11 6 0 2.394917 0.346426 -0.727589 12 6 0 2.184774 -1.023785 -0.510078 13 6 0 1.147214 -1.409262 0.334773 14 1 0 1.519130 2.298962 -0.336396 15 1 0 3.050534 0.695023 -1.537257 16 1 0 2.724650 -1.777440 -1.101488 17 1 0 0.852116 -2.469665 0.396751 18 6 0 1.166353 0.897969 1.329818 19 1 0 0.352675 1.598283 1.654146 20 1 0 2.064842 1.094742 1.979025 21 6 0 0.751475 -0.566796 1.487141 22 1 0 -0.361685 -0.629379 1.625930 23 1 0 1.205130 -1.000092 2.419297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323829 0.8909450 0.6792026 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 471.9712070798 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 0.020544 -0.004583 0.024748 Ang= 3.72 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) = -0.470552687199E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 8 0.004303681 0.001273207 0.002270707 2 6 -0.004612927 0.003959360 -0.001823981 3 1 -0.000439461 0.000685506 -0.001230714 4 6 -0.005857667 -0.004616281 -0.001693679 5 1 -0.000022108 -0.001086694 -0.001893859 6 6 0.005112419 -0.002397148 0.000168246 7 6 0.005620010 0.004884506 0.000031987 8 8 -0.000697485 -0.000548028 0.000776078 9 8 -0.000540775 -0.003134033 -0.000810241 10 6 -0.000388342 -0.002883274 -0.005118356 11 6 0.001265343 0.011461379 -0.007215210 12 6 -0.007127587 -0.009978012 -0.001936018 13 6 0.000791380 0.004453714 -0.004910152 14 1 -0.001133534 -0.001484283 0.000334602 15 1 -0.001529283 0.000806126 0.000438645 16 1 -0.000153799 -0.001072604 -0.000637975 17 1 0.000376159 0.000950232 -0.000358664 18 6 0.002704595 0.006184826 0.005907651 19 1 0.001671781 0.003442296 0.003237312 20 1 0.001129877 -0.000162092 0.001800500 21 6 0.001857805 -0.008808259 0.006361628 22 1 -0.000778766 -0.000210235 0.005928089 23 1 -0.001551315 -0.001720212 0.000373406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011461379 RMS 0.003673995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010394417 RMS 0.001915176 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08422 0.00023 0.00490 0.00616 0.00749 Eigenvalues --- 0.01126 0.01385 0.01683 0.01952 0.02333 Eigenvalues --- 0.02492 0.02661 0.02689 0.03229 0.03519 Eigenvalues --- 0.03612 0.03702 0.03843 0.04798 0.05179 Eigenvalues --- 0.05432 0.06452 0.06829 0.06875 0.07194 Eigenvalues --- 0.07362 0.08083 0.08725 0.09393 0.10032 Eigenvalues --- 0.10463 0.11784 0.12160 0.14252 0.15601 Eigenvalues --- 0.16090 0.17658 0.18645 0.19373 0.20942 Eigenvalues --- 0.23363 0.26395 0.27540 0.29463 0.29636 Eigenvalues --- 0.30187 0.32510 0.33285 0.35267 0.35825 Eigenvalues --- 0.35885 0.35977 0.36021 0.36255 0.36633 Eigenvalues --- 0.37070 0.38335 0.44361 0.53599 0.56779 Eigenvalues --- 0.64186 0.99485 1.051021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D15 D8 1 0.49319 0.48268 0.17005 -0.16047 -0.16037 D6 D55 D31 R17 D14 1 0.15119 -0.14952 0.14485 0.14442 -0.13921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05005 -0.00309 -0.00357 -0.08422 2 R2 0.04453 -0.00460 -0.00015 0.00023 3 R3 -0.00194 -0.00392 -0.00327 0.00490 4 R4 0.01986 -0.10521 0.00264 0.00616 5 R5 0.01005 -0.01979 -0.00141 0.00749 6 R6 -0.32904 0.48268 0.00015 0.01126 7 R7 -0.00195 -0.00463 0.00062 0.01385 8 R8 0.00960 -0.01695 0.00257 0.01683 9 R9 -0.34593 0.49319 -0.00062 0.01952 10 R10 -0.00593 -0.00489 -0.00118 0.02333 11 R11 0.00824 -0.00655 0.00184 0.02492 12 R12 0.29250 -0.01588 -0.00027 0.02661 13 R13 0.25979 0.02999 -0.00043 0.02689 14 R14 0.03921 -0.07445 0.00105 0.03229 15 R15 -0.00404 -0.00179 0.00111 0.03519 16 R16 0.01245 0.00209 -0.00081 0.03612 17 R17 -0.24092 0.14442 0.00143 0.03702 18 R18 -0.00531 0.00908 -0.00124 0.03843 19 R19 0.03843 -0.07102 0.00177 0.04798 20 R20 -0.00551 0.00919 0.00038 0.05179 21 R21 -0.00440 -0.00277 0.00026 0.05432 22 R22 0.01558 0.00434 -0.00085 0.06452 23 R23 -0.01010 0.00767 -0.00081 0.06829 24 R24 -0.00862 0.01417 0.00024 0.06875 25 R25 -0.16697 0.08632 -0.00081 0.07194 26 R26 -0.01424 0.01158 0.00059 0.07362 27 R27 -0.00819 0.01453 -0.00017 0.08083 28 A1 0.04738 -0.01449 0.00039 0.08725 29 A2 0.02954 0.05833 0.00063 0.09393 30 A3 -0.11441 0.00390 0.00253 0.10032 31 A4 -0.00823 -0.09285 -0.00023 0.10463 32 A5 0.02995 0.01480 -0.00203 0.11784 33 A6 0.04953 -0.00485 0.00054 0.12160 34 A7 0.06529 -0.05646 0.00048 0.14252 35 A8 0.02708 0.05434 -0.00002 0.15601 36 A9 0.01699 0.01792 0.00089 0.16090 37 A10 0.00201 0.00496 -0.00019 0.17658 38 A11 -0.10434 0.00937 -0.00055 0.18645 39 A12 0.02425 -0.10419 0.00129 0.19373 40 A13 0.08031 -0.05000 -0.00577 0.20942 41 A14 -0.04293 -0.01102 0.00019 0.23363 42 A15 0.05188 -0.01530 0.00485 0.26395 43 A16 -0.00689 0.02661 0.00067 0.27540 44 A17 -0.05176 -0.00673 -0.01008 0.29463 45 A18 0.06111 -0.01712 -0.00501 0.29636 46 A19 -0.00977 0.02396 0.00459 0.30187 47 A20 -0.09290 0.05620 -0.00104 0.32510 48 A21 -0.03847 0.03541 -0.00314 0.33285 49 A22 0.02732 -0.07172 0.00398 0.35267 50 A23 0.03282 -0.03497 0.00010 0.35825 51 A24 0.01811 -0.05607 -0.00028 0.35885 52 A25 0.04694 0.03199 -0.00447 0.35977 53 A26 -0.11307 0.02943 -0.00059 0.36021 54 A27 0.03329 0.00861 -0.00129 0.36255 55 A28 0.04746 0.02407 0.00555 0.36633 56 A29 -0.01767 -0.00049 0.00012 0.37070 57 A30 -0.02754 -0.02747 -0.00729 0.38335 58 A31 0.04414 0.02692 -0.01296 0.44361 59 A32 -0.02722 -0.02874 0.00576 0.53599 60 A33 -0.01612 -0.00233 0.00086 0.56779 61 A34 0.01867 -0.06817 0.00455 0.64186 62 A35 0.05185 -0.04098 -0.00447 0.99485 63 A36 0.01224 -0.05040 -0.00095 1.05102 64 A37 0.05397 0.02412 0.000001000.00000 65 A38 -0.12545 0.02311 0.000001000.00000 66 A39 0.03995 0.01248 0.000001000.00000 67 A40 0.00606 -0.01005 0.000001000.00000 68 A41 0.00574 -0.02586 0.000001000.00000 69 A42 0.02208 0.03198 0.000001000.00000 70 A43 -0.00577 0.00278 0.000001000.00000 71 A44 -0.02943 0.00033 0.000001000.00000 72 A45 0.00165 -0.00147 0.000001000.00000 73 A46 -0.04530 0.04418 0.000001000.00000 74 A47 0.04439 0.00992 0.000001000.00000 75 A48 0.00621 0.00472 0.000001000.00000 76 A49 -0.01643 -0.01539 0.000001000.00000 77 A50 -0.04779 0.00768 0.000001000.00000 78 A51 -0.00295 0.00314 0.000001000.00000 79 A52 0.01518 -0.01159 0.000001000.00000 80 A53 -0.09385 0.03994 0.000001000.00000 81 D1 -0.15666 0.03185 0.000001000.00000 82 D2 -0.08925 0.04153 0.000001000.00000 83 D3 0.14969 -0.03667 0.000001000.00000 84 D4 0.08589 -0.01973 0.000001000.00000 85 D5 -0.00822 -0.00294 0.000001000.00000 86 D6 -0.15528 0.15119 0.000001000.00000 87 D7 -0.05480 0.10453 0.000001000.00000 88 D8 0.13878 -0.16037 0.000001000.00000 89 D9 -0.00828 -0.00624 0.000001000.00000 90 D10 0.09220 -0.05291 0.000001000.00000 91 D11 0.03676 -0.10131 0.000001000.00000 92 D12 -0.11030 0.05282 0.000001000.00000 93 D13 -0.00982 0.00615 0.000001000.00000 94 D14 0.00652 -0.13921 0.000001000.00000 95 D15 0.08713 -0.16047 0.000001000.00000 96 D16 -0.08561 0.02645 0.000001000.00000 97 D17 -0.00500 0.00519 0.000001000.00000 98 D18 -0.00149 0.00378 0.000001000.00000 99 D19 0.07913 -0.01748 0.000001000.00000 100 D20 0.12361 0.01140 0.000001000.00000 101 D21 0.05821 0.00537 0.000001000.00000 102 D22 0.00099 0.01471 0.000001000.00000 103 D23 0.08043 -0.01246 0.000001000.00000 104 D24 0.01503 -0.01848 0.000001000.00000 105 D25 -0.04219 -0.00914 0.000001000.00000 106 D26 0.01467 -0.00756 0.000001000.00000 107 D27 -0.05073 -0.01359 0.000001000.00000 108 D28 -0.10795 -0.00425 0.000001000.00000 109 D29 0.10258 -0.01559 0.000001000.00000 110 D30 0.01545 -0.02684 0.000001000.00000 111 D31 0.01006 0.14485 0.000001000.00000 112 D32 -0.07707 0.13360 0.000001000.00000 113 D33 0.05991 -0.00639 0.000001000.00000 114 D34 -0.02722 -0.01764 0.000001000.00000 115 D35 -0.04637 -0.01188 0.000001000.00000 116 D36 0.01221 0.00155 0.000001000.00000 117 D37 0.06003 -0.01180 0.000001000.00000 118 D38 -0.08535 -0.03058 0.000001000.00000 119 D39 -0.02676 -0.01715 0.000001000.00000 120 D40 0.02105 -0.03049 0.000001000.00000 121 D41 0.00966 -0.01260 0.000001000.00000 122 D42 0.06825 0.00083 0.000001000.00000 123 D43 0.11607 -0.01251 0.000001000.00000 124 D44 -0.07445 -0.01017 0.000001000.00000 125 D45 0.01575 0.00178 0.000001000.00000 126 D46 0.01218 0.00893 0.000001000.00000 127 D47 -0.07336 0.03144 0.000001000.00000 128 D48 0.12165 -0.03915 0.000001000.00000 129 D49 -0.00829 -0.01622 0.000001000.00000 130 D50 0.04324 -0.02726 0.000001000.00000 131 D51 0.05211 -0.05118 0.000001000.00000 132 D52 -0.02207 0.05264 0.000001000.00000 133 D53 -0.01320 0.02872 0.000001000.00000 134 D54 0.05356 -0.12560 0.000001000.00000 135 D55 0.06242 -0.14952 0.000001000.00000 136 D56 -0.00241 0.00377 0.000001000.00000 137 D57 -0.00171 0.01910 0.000001000.00000 138 D58 -0.02048 0.01903 0.000001000.00000 139 D59 -0.01094 0.11083 0.000001000.00000 140 D60 -0.01024 0.12616 0.000001000.00000 141 D61 -0.02901 0.12609 0.000001000.00000 142 D62 0.05587 -0.06537 0.000001000.00000 143 D63 0.05657 -0.05004 0.000001000.00000 144 D64 0.03781 -0.05011 0.000001000.00000 145 D65 -0.00213 -0.00507 0.000001000.00000 146 D66 0.00249 -0.03568 0.000001000.00000 147 D67 -0.01227 0.01547 0.000001000.00000 148 D68 -0.00765 -0.01514 0.000001000.00000 149 D69 -0.06641 0.03947 0.000001000.00000 150 D70 0.01313 -0.04520 0.000001000.00000 151 D71 -0.07278 0.13722 0.000001000.00000 152 D72 -0.06993 0.07230 0.000001000.00000 153 D73 0.00960 -0.01236 0.000001000.00000 154 D74 -0.07631 0.17005 0.000001000.00000 155 D75 0.07310 -0.01950 0.000001000.00000 156 D76 0.04653 0.00051 0.000001000.00000 157 D77 0.05894 -0.01908 0.000001000.00000 158 D78 0.07410 -0.12661 0.000001000.00000 159 D79 0.04752 -0.10660 0.000001000.00000 160 D80 0.05993 -0.12619 0.000001000.00000 161 D81 -0.00322 0.05052 0.000001000.00000 162 D82 -0.02979 0.07053 0.000001000.00000 163 D83 -0.01738 0.05094 0.000001000.00000 164 D84 -0.12584 0.08635 0.000001000.00000 165 D85 -0.11903 0.05231 0.000001000.00000 166 D86 -0.13814 0.05248 0.000001000.00000 167 D87 -0.01760 0.00154 0.000001000.00000 168 D88 -0.02137 -0.01689 0.000001000.00000 169 D89 -0.01011 -0.00914 0.000001000.00000 170 D90 -0.01539 0.01235 0.000001000.00000 171 D91 -0.01916 -0.00608 0.000001000.00000 172 D92 -0.00790 0.00167 0.000001000.00000 173 D93 -0.03946 0.01505 0.000001000.00000 174 D94 -0.04323 -0.00338 0.000001000.00000 175 D95 -0.03197 0.00436 0.000001000.00000 176 D96 -0.00887 -0.04403 0.000001000.00000 177 D97 0.01910 -0.02335 0.000001000.00000 178 D98 -0.00086 -0.02216 0.000001000.00000 RFO step: Lambda0=1.508907723D-04 Lambda=-4.45745034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03023951 RMS(Int)= 0.00100210 Iteration 2 RMS(Cart)= 0.00081898 RMS(Int)= 0.00048291 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00048290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66247 0.00306 0.00000 0.00480 0.00413 2.66660 R2 2.66243 0.00215 0.00000 0.00286 0.00261 2.66504 R3 2.06150 0.00147 0.00000 0.00393 0.00393 2.06543 R4 2.66364 0.00392 0.00000 0.00700 0.00683 2.67047 R5 2.80019 0.00579 0.00000 0.01659 0.01636 2.81655 R6 4.05951 0.00025 0.00000 0.03608 0.03649 4.09601 R7 2.06160 0.00208 0.00000 0.00545 0.00545 2.06705 R8 2.80068 0.00653 0.00000 0.01917 0.01910 2.81978 R9 4.07225 -0.00112 0.00000 0.02028 0.01991 4.09215 R10 2.30661 -0.00048 0.00000 0.00020 0.00003 2.30664 R11 2.30960 -0.00425 0.00000 -0.00344 -0.00473 2.30486 R12 5.05713 0.00223 0.00000 -0.05331 -0.05329 5.00384 R13 5.10258 0.00338 0.00000 0.18126 0.18195 5.28453 R14 2.63390 0.00671 0.00000 0.00998 0.00983 2.64373 R15 2.07976 0.00118 0.00000 0.00195 0.00195 2.08171 R16 2.79671 0.01039 0.00000 0.03463 0.03456 2.83127 R17 2.65165 -0.00802 0.00000 -0.01833 -0.01818 2.63347 R18 2.07605 0.00011 0.00000 0.00165 0.00165 2.07769 R19 2.63133 0.00702 0.00000 0.01146 0.01177 2.64310 R20 2.07804 -0.00011 0.00000 0.00061 0.00061 2.07865 R21 2.08331 0.00100 0.00000 0.00088 0.00088 2.08420 R22 2.79929 0.00989 0.00000 0.02956 0.02950 2.82879 R23 2.11928 0.00172 0.00000 0.00332 0.00331 2.12259 R24 2.12749 0.00021 0.00000 0.00321 0.00321 2.13071 R25 2.89221 -0.00684 0.00000 -0.02235 -0.02175 2.87047 R26 2.12315 0.00147 0.00000 0.00153 0.00204 2.12519 R27 2.12328 0.00035 0.00000 0.00417 0.00417 2.12745 A1 1.88692 -0.00074 0.00000 -0.00345 -0.00371 1.88321 A2 2.19567 0.00022 0.00000 0.00229 0.00229 2.19796 A3 2.10392 0.00071 0.00000 0.00062 0.00108 2.10500 A4 1.62314 -0.00014 0.00000 -0.01712 -0.01712 1.60603 A5 1.87318 -0.00090 0.00000 -0.00385 -0.00435 1.86883 A6 1.84852 -0.00058 0.00000 0.00520 0.00509 1.85361 A7 1.68591 0.00081 0.00000 0.01697 0.01721 1.70312 A8 2.19123 0.00022 0.00000 0.00497 0.00493 2.19616 A9 1.86498 -0.00077 0.00000 -0.00277 -0.00262 1.86236 A10 1.89409 -0.00044 0.00000 -0.00854 -0.00867 1.88542 A11 2.09835 0.00059 0.00000 -0.00354 -0.00359 2.09477 A12 1.53270 0.00013 0.00000 -0.00533 -0.00516 1.52754 A13 1.78148 0.00038 0.00000 0.01795 0.01782 1.79930 A14 1.90183 0.00088 0.00000 0.00341 0.00312 1.90495 A15 2.02168 -0.00105 0.00000 -0.00447 -0.00462 2.01705 A16 2.35930 0.00019 0.00000 0.00161 0.00185 2.36115 A17 1.89693 0.00154 0.00000 0.00615 0.00639 1.90332 A18 2.02992 -0.00098 0.00000 -0.00580 -0.00695 2.02297 A19 2.35632 -0.00057 0.00000 -0.00042 0.00045 2.35676 A20 1.24295 0.00076 0.00000 0.01886 0.01868 1.26163 A21 0.94623 0.00143 0.00000 0.03841 0.03805 0.98428 A22 1.65897 -0.00034 0.00000 -0.02267 -0.02212 1.63685 A23 1.67957 0.00000 0.00000 0.00675 0.00649 1.68606 A24 1.75654 -0.00005 0.00000 -0.01137 -0.01148 1.74506 A25 2.11125 -0.00001 0.00000 -0.00319 -0.00310 2.10815 A26 2.05311 0.00074 0.00000 0.01622 0.01544 2.06854 A27 2.03622 -0.00056 0.00000 -0.00141 -0.00114 2.03507 A28 2.04627 0.00074 0.00000 0.01244 0.01170 2.05797 A29 2.10754 0.00092 0.00000 0.00341 0.00344 2.11098 A30 2.11002 -0.00135 0.00000 -0.00836 -0.00836 2.10166 A31 2.06687 -0.00026 0.00000 -0.00239 -0.00286 2.06401 A32 2.10872 -0.00114 0.00000 -0.00990 -0.01033 2.09839 A33 2.09718 0.00137 0.00000 0.00410 0.00345 2.10063 A34 1.60781 -0.00002 0.00000 -0.00814 -0.00809 1.59972 A35 1.71728 -0.00023 0.00000 -0.00638 -0.00590 1.71139 A36 1.71812 0.00030 0.00000 0.01833 0.01775 1.73587 A37 2.09422 0.00022 0.00000 0.00687 0.00678 2.10100 A38 2.11020 0.00030 0.00000 -0.00893 -0.00868 2.10153 A39 2.01728 -0.00053 0.00000 0.00070 0.00058 2.01786 A40 1.89627 0.00137 0.00000 0.02381 0.02347 1.91974 A41 1.86609 0.00077 0.00000 0.00509 0.00559 1.87168 A42 1.96657 -0.00060 0.00000 0.00784 0.00737 1.97394 A43 1.87877 -0.00023 0.00000 -0.01616 -0.01650 1.86227 A44 1.95114 -0.00048 0.00000 -0.01708 -0.01632 1.93482 A45 1.90111 -0.00077 0.00000 -0.00382 -0.00437 1.89674 A46 2.14535 -0.00061 0.00000 0.02052 0.02009 2.16544 A47 1.97351 0.00000 0.00000 0.00491 0.00387 1.97739 A48 1.90615 0.00044 0.00000 0.01198 0.01101 1.91716 A49 1.89463 0.00055 0.00000 -0.00753 -0.00663 1.88800 A50 1.91196 -0.00021 0.00000 -0.00206 0.00000 1.91196 A51 1.92293 -0.00100 0.00000 -0.00923 -0.00955 1.91338 A52 1.85049 0.00025 0.00000 0.00187 0.00111 1.85161 A53 2.20650 -0.00091 0.00000 -0.03683 -0.03746 2.16903 D1 0.00823 0.00058 0.00000 0.03477 0.03472 0.04296 D2 3.12457 0.00132 0.00000 0.05272 0.05263 -3.10599 D3 0.01731 -0.00048 0.00000 -0.02554 -0.02547 -0.00817 D4 -3.12980 -0.00120 0.00000 -0.03466 -0.03461 3.11878 D5 0.07861 0.00011 0.00000 0.01640 0.01639 0.09500 D6 2.69062 0.00029 0.00000 0.01233 0.01242 2.70303 D7 -1.68339 0.00018 0.00000 0.02782 0.02774 -1.65565 D8 -2.57105 -0.00009 0.00000 0.01848 0.01842 -2.55263 D9 0.04095 0.00010 0.00000 0.01441 0.01445 0.05541 D10 1.95014 -0.00002 0.00000 0.02989 0.02977 1.97991 D11 1.92563 -0.00044 0.00000 -0.00092 -0.00103 1.92460 D12 -1.74556 -0.00026 0.00000 -0.00498 -0.00500 -1.75055 D13 0.16363 -0.00037 0.00000 0.01050 0.01032 0.17395 D14 -2.71793 0.00013 0.00000 0.00742 0.00741 -2.71052 D15 0.43064 0.00105 0.00000 0.01900 0.01907 0.44971 D16 -0.03729 0.00019 0.00000 0.00614 0.00603 -0.03126 D17 3.11128 0.00110 0.00000 0.01772 0.01769 3.12897 D18 1.86470 -0.00034 0.00000 0.01711 0.01685 1.88155 D19 -1.26991 0.00057 0.00000 0.02869 0.02851 -1.24140 D20 1.07314 0.00026 0.00000 -0.01193 -0.01179 1.06135 D21 -1.03408 0.00007 0.00000 -0.01652 -0.01644 -1.05052 D22 -3.08641 0.00060 0.00000 -0.02016 -0.01991 -3.10633 D23 -1.17160 0.00025 0.00000 -0.00897 -0.00882 -1.18042 D24 3.00436 0.00006 0.00000 -0.01356 -0.01346 2.99090 D25 0.95203 0.00059 0.00000 -0.01720 -0.01694 0.93509 D26 -3.09430 0.00106 0.00000 -0.01193 -0.01145 -3.10576 D27 1.08166 0.00087 0.00000 -0.01652 -0.01610 1.06556 D28 -0.97067 0.00140 0.00000 -0.02016 -0.01958 -0.99025 D29 -0.03160 -0.00046 0.00000 -0.03085 -0.03095 -0.06255 D30 -3.14094 -0.00138 0.00000 -0.05365 -0.05378 3.08847 D31 2.61423 -0.00039 0.00000 -0.03157 -0.03156 2.58267 D32 -0.49511 -0.00131 0.00000 -0.05437 -0.05439 -0.54950 D33 -2.01855 0.00015 0.00000 -0.02802 -0.02796 -2.04651 D34 1.15530 -0.00077 0.00000 -0.05082 -0.05079 1.10450 D35 0.89328 0.00015 0.00000 -0.00627 -0.00637 0.88691 D36 3.02180 0.00008 0.00000 -0.01253 -0.01247 3.00932 D37 -1.19006 -0.00051 0.00000 -0.01474 -0.01453 -1.20459 D38 -1.32205 -0.00004 0.00000 -0.00779 -0.00797 -1.33002 D39 0.80646 -0.00011 0.00000 -0.01405 -0.01407 0.79239 D40 2.87779 -0.00071 0.00000 -0.01626 -0.01613 2.86166 D41 2.85860 -0.00070 0.00000 -0.00442 -0.00456 2.85404 D42 -1.29607 -0.00077 0.00000 -0.01068 -0.01066 -1.30673 D43 0.77526 -0.00137 0.00000 -0.01289 -0.01272 0.76254 D44 1.71064 -0.00141 0.00000 0.01032 0.01057 1.72121 D45 -1.46484 -0.00041 0.00000 0.03440 0.03459 -1.43025 D46 -1.37059 0.00081 0.00000 -0.03083 -0.03121 -1.40180 D47 1.76362 -0.00015 0.00000 -0.04303 -0.04342 1.72020 D48 0.52206 0.00030 0.00000 0.03476 0.03428 0.55634 D49 -1.27160 0.00149 0.00000 0.08212 0.08141 -1.19018 D50 -1.16322 -0.00135 0.00000 -0.04704 -0.04729 -1.21051 D51 1.77011 0.00009 0.00000 -0.00827 -0.00806 1.76205 D52 -2.91515 -0.00114 0.00000 -0.04019 -0.04063 -2.95577 D53 0.01819 0.00030 0.00000 -0.00142 -0.00139 0.01679 D54 0.66600 -0.00143 0.00000 -0.06922 -0.06983 0.59617 D55 -2.68385 0.00002 0.00000 -0.03045 -0.03060 -2.71445 D56 -1.18885 0.00106 0.00000 0.04418 0.04412 -1.14473 D57 3.07122 0.00024 0.00000 0.04845 0.04853 3.11976 D58 0.98316 0.00104 0.00000 0.04522 0.04586 1.02902 D59 -2.96051 0.00127 0.00000 0.07232 0.07219 -2.88832 D60 1.29956 0.00045 0.00000 0.07659 0.07660 1.37616 D61 -0.78851 0.00125 0.00000 0.07336 0.07393 -0.71458 D62 0.60169 0.00087 0.00000 0.04525 0.04493 0.64662 D63 -1.42142 0.00005 0.00000 0.04951 0.04934 -1.37209 D64 2.77369 0.00085 0.00000 0.04629 0.04666 2.82036 D65 0.01853 0.00079 0.00000 0.05417 0.05405 0.07258 D66 3.00578 0.00068 0.00000 -0.00573 -0.00517 3.00061 D67 -2.91449 -0.00095 0.00000 0.01386 0.01357 -2.90093 D68 0.07276 -0.00106 0.00000 -0.04604 -0.04566 0.02710 D69 1.20514 -0.00004 0.00000 -0.03060 -0.03049 1.17466 D70 2.96711 -0.00028 0.00000 -0.04184 -0.04123 2.92588 D71 -0.56024 -0.00042 0.00000 -0.04574 -0.04501 -0.60525 D72 -1.78316 0.00031 0.00000 0.03016 0.03007 -1.75309 D73 -0.02119 0.00006 0.00000 0.01893 0.01933 -0.00186 D74 2.73464 -0.00008 0.00000 0.01502 0.01555 2.75019 D75 -1.31530 -0.00042 0.00000 0.04763 0.04779 -1.26750 D76 0.81835 -0.00036 0.00000 0.05700 0.05857 0.87692 D77 2.82851 0.00046 0.00000 0.06154 0.06213 2.89065 D78 0.38832 -0.00018 0.00000 0.04735 0.04712 0.43544 D79 2.52197 -0.00013 0.00000 0.05672 0.05789 2.57986 D80 -1.75105 0.00070 0.00000 0.06126 0.06146 -1.68960 D81 -3.12294 -0.00017 0.00000 0.04503 0.04494 -3.07800 D82 -0.98929 -0.00012 0.00000 0.05440 0.05572 -0.93357 D83 1.02087 0.00071 0.00000 0.05894 0.05928 1.08015 D84 0.71414 -0.00179 0.00000 -0.04312 -0.04393 0.67021 D85 2.72905 -0.00031 0.00000 -0.03342 -0.03421 2.69484 D86 -1.46697 -0.00168 0.00000 -0.05858 -0.05895 -1.52592 D87 0.25592 -0.00086 0.00000 -0.05978 -0.05992 0.19600 D88 -1.87448 -0.00128 0.00000 -0.07705 -0.07682 -1.95130 D89 2.37945 -0.00087 0.00000 -0.07279 -0.07268 2.30677 D90 2.39747 0.00014 0.00000 -0.03552 -0.03596 2.36151 D91 0.26707 -0.00028 0.00000 -0.05279 -0.05286 0.21421 D92 -1.76218 0.00012 0.00000 -0.04853 -0.04872 -1.81090 D93 -1.81176 -0.00093 0.00000 -0.06843 -0.06856 -1.88031 D94 2.34103 -0.00135 0.00000 -0.08570 -0.08545 2.25557 D95 0.31178 -0.00095 0.00000 -0.08144 -0.08132 0.23046 D96 0.00811 -0.00065 0.00000 -0.09409 -0.09232 -0.08421 D97 2.17833 -0.00049 0.00000 -0.08131 -0.07999 2.09834 D98 -2.03024 -0.00164 0.00000 -0.09225 -0.09066 -2.12090 Item Value Threshold Converged? Maximum Force 0.010394 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.164943 0.001800 NO RMS Displacement 0.030190 0.001200 NO Predicted change in Energy=-2.671205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.062493 0.221009 0.307854 2 6 0 0.209877 0.710837 -1.074353 3 1 0 -0.222110 1.274277 -1.905333 4 6 0 0.308768 -0.696265 -0.989057 5 1 0 0.042838 -1.405851 -1.777883 6 6 0 1.448859 -0.991358 -0.072724 7 6 0 1.333566 1.277740 -0.275982 8 8 0 1.949039 -2.003409 0.391481 9 8 0 1.727784 2.402944 -0.018828 10 6 0 -1.407485 -1.423050 0.113456 11 6 0 -2.326865 -0.721817 -0.674084 12 6 0 -2.353105 0.667271 -0.565485 13 6 0 -1.403358 1.285464 0.254328 14 1 0 -1.222157 -2.495600 -0.056248 15 1 0 -2.894515 -1.228953 -1.467442 16 1 0 -2.963229 1.265478 -1.258185 17 1 0 -1.256609 2.377756 0.212229 18 6 0 -1.083381 -0.893765 1.477110 19 1 0 -0.158963 -1.393788 1.873425 20 1 0 -1.930076 -1.189715 2.160356 21 6 0 -0.937164 0.617801 1.510391 22 1 0 0.136073 0.887698 1.710512 23 1 0 -1.529837 1.036213 2.371260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362756 0.000000 3 H 3.350669 1.092980 0.000000 4 C 2.366204 1.413149 2.237058 0.000000 5 H 3.328059 2.236789 2.696206 1.093836 0.000000 6 C 1.411106 2.331481 3.359121 1.492164 2.248614 7 C 1.410276 1.490454 2.252760 2.335677 3.335169 8 O 2.228878 3.541255 4.553292 2.510976 2.949037 9 O 2.231501 2.506272 2.938516 3.544016 4.521088 10 C 3.844667 2.929202 3.571581 2.165474 2.383464 11 C 4.595605 2.940710 3.151247 2.654510 2.702179 12 C 4.523204 2.613373 2.589361 3.020631 3.392387 13 C 3.626025 2.167514 2.461627 2.899075 3.669406 14 H 4.278021 3.656296 4.316385 2.539975 2.398290 15 H 5.461318 3.681651 3.687771 3.282321 2.959005 16 H 5.366683 3.226457 2.816489 3.824505 4.054939 17 H 3.959437 2.566026 2.602292 3.652820 4.468198 18 C 3.536440 3.279821 4.108907 2.838850 3.482181 19 H 3.161241 3.640726 4.626183 2.983138 3.656900 20 H 4.621960 4.319125 5.051557 3.895474 4.410083 21 C 3.255992 2.829357 3.550977 3.086480 3.983506 22 H 2.474473 2.791451 3.654049 3.134715 4.175879 23 H 4.222208 3.873593 4.478401 4.204008 5.064818 6 7 8 9 10 6 C 0.000000 7 C 2.281099 0.000000 8 O 1.220620 3.404446 0.000000 9 O 3.406170 1.219680 4.430943 0.000000 10 C 2.894775 3.867724 3.417655 4.948297 0.000000 11 C 3.832803 4.189925 4.589256 5.160782 1.399002 12 C 4.177175 3.748070 5.153325 4.468227 2.392614 13 C 3.664154 2.787839 4.698304 3.335780 2.712178 14 H 3.065509 4.562686 3.240247 5.718329 1.101594 15 H 4.567996 5.057644 5.245512 6.054322 2.179030 16 H 5.095601 4.407644 6.126778 4.983517 3.395574 17 H 4.330321 2.856115 5.431658 2.993430 3.805081 18 C 2.970480 3.691937 3.406681 4.583533 1.498245 19 H 2.556274 3.739606 2.647918 4.642802 2.158044 20 H 4.055021 4.761873 4.340340 5.570995 2.125404 21 C 3.284624 2.963590 4.056214 3.553477 2.517479 22 H 2.904168 2.352080 3.658577 2.796450 3.205108 23 H 4.353934 3.907084 5.026073 4.265275 3.340752 11 12 13 14 15 11 C 0.000000 12 C 1.393573 0.000000 13 C 2.396662 1.398669 0.000000 14 H 2.179084 3.397369 3.798123 0.000000 15 H 1.099468 2.168483 3.392688 2.528368 0.000000 16 H 2.166905 1.099972 2.172854 4.315287 2.504136 17 H 3.396815 2.175523 1.102909 4.880867 4.302602 18 C 2.490674 2.867268 2.519250 2.221783 3.473175 19 H 3.411912 3.874339 3.368736 2.463333 4.321089 20 H 2.900072 3.325290 3.168104 2.668299 3.754011 21 C 2.915095 2.513284 1.496932 3.496977 4.013629 22 H 3.787202 3.380053 2.156047 4.051288 4.874841 23 H 3.605558 3.072192 2.135305 4.296646 4.661434 16 17 18 19 20 16 H 0.000000 17 H 2.512336 0.000000 18 C 3.959546 3.511806 0.000000 19 H 4.974192 4.264849 1.123226 0.000000 20 H 4.333797 4.120146 1.127521 1.805773 0.000000 21 C 3.491338 2.210138 1.518986 2.187209 2.162277 22 H 4.308313 2.530748 2.171441 2.306244 2.964283 23 H 3.908971 2.556522 2.173395 2.834086 2.271438 21 22 23 21 C 0.000000 22 H 1.124603 0.000000 23 H 1.125800 1.798305 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 8 0 -2.104176 0.133074 0.232638 2 6 0 -0.335995 -0.759936 -1.055260 3 1 0 0.014391 -1.467119 -1.811386 4 6 0 -0.237856 0.647936 -1.127761 5 1 0 0.125527 1.221158 -1.985576 6 6 0 -1.326964 1.198599 -0.269176 7 6 0 -1.528879 -1.072977 -0.218308 8 8 0 -1.681810 2.315644 0.071716 9 8 0 -2.076491 -2.096901 0.154947 10 6 0 1.561403 1.248928 -0.083371 11 6 0 2.375148 0.343558 -0.772815 12 6 0 2.207305 -1.014844 -0.510862 13 6 0 1.179483 -1.400030 0.356024 14 1 0 1.527667 2.311026 -0.373749 15 1 0 3.009083 0.675298 -1.607623 16 1 0 2.729044 -1.765425 -1.122706 17 1 0 0.881934 -2.459289 0.432470 18 6 0 1.164740 0.925479 1.324740 19 1 0 0.318507 1.589785 1.647576 20 1 0 2.043460 1.175954 1.985358 21 6 0 0.809154 -0.538005 1.522460 22 1 0 -0.291513 -0.632681 1.732935 23 1 0 1.336482 -0.935467 2.434258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251657 0.8757654 0.6730593 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 470.3308038810 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003918 -0.003212 -0.004675 Ang= 0.79 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) = -0.488257086074E-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 8 -0.002692655 -0.000307854 -0.000654707 2 6 0.001860631 0.000257643 0.002886203 3 1 0.000625104 -0.000224025 0.000445043 4 6 -0.000601955 -0.000294869 0.001991931 5 1 0.000402489 0.000529539 0.000187497 6 6 0.000527501 0.001059080 -0.001879513 7 6 -0.001654156 -0.002913090 -0.000265642 8 8 -0.001047142 -0.000390655 -0.000837271 9 8 0.000413836 0.001840047 -0.000739583 10 6 0.001667800 0.004961019 0.002615984 11 6 0.001773998 -0.003144425 0.002782942 12 6 0.004024078 0.002715796 -0.000684205 13 6 0.000478887 -0.003048203 0.001786887 14 1 -0.000849119 0.000296049 0.001048578 15 1 -0.000476507 -0.000297003 0.000821002 16 1 -0.000703901 0.000202328 0.000792950 17 1 -0.000164601 -0.000524239 0.000027491 18 6 -0.003139816 -0.004130643 -0.004984541 19 1 0.000443474 0.001281091 -0.000548438 20 1 0.000870021 -0.000900468 -0.000612487 21 6 -0.000696626 0.002750258 -0.004207157 22 1 -0.000529021 0.000815218 0.001131892 23 1 -0.000532319 -0.000532593 -0.001104856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004984541 RMS 0.001822516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006615015 RMS 0.000913041 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 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 --- -0.08388 -0.00325 0.00537 0.00629 0.00737 Eigenvalues --- 0.01214 0.01381 0.01808 0.01955 0.02322 Eigenvalues --- 0.02472 0.02664 0.02697 0.03211 0.03545 Eigenvalues --- 0.03624 0.03671 0.03798 0.04789 0.05192 Eigenvalues --- 0.05434 0.06535 0.06859 0.06876 0.07179 Eigenvalues --- 0.07363 0.08025 0.08692 0.09452 0.10053 Eigenvalues --- 0.10409 0.11878 0.12318 0.14288 0.15598 Eigenvalues --- 0.16061 0.17838 0.18677 0.19394 0.21008 Eigenvalues --- 0.23427 0.26553 0.27656 0.29551 0.29761 Eigenvalues --- 0.30400 0.32654 0.33255 0.35290 0.35825 Eigenvalues --- 0.35885 0.36002 0.36022 0.36261 0.36659 Eigenvalues --- 0.37070 0.38424 0.44677 0.53768 0.56743 Eigenvalues --- 0.64279 1.00306 1.050591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D15 1 0.49331 0.48224 0.16945 -0.16247 -0.16130 D6 D55 D31 R17 D71 1 0.15100 -0.14748 0.14665 0.14586 0.14115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04712 -0.00332 -0.00118 -0.08388 2 R2 0.04190 -0.00474 0.00280 -0.00325 3 R3 -0.00251 -0.00424 0.00002 0.00537 4 R4 0.02187 -0.10600 0.00022 0.00629 5 R5 0.00621 -0.02038 -0.00022 0.00737 6 R6 -0.33736 0.48224 -0.00094 0.01214 7 R7 -0.00269 -0.00492 -0.00006 0.01381 8 R8 0.00915 -0.01902 -0.00070 0.01808 9 R9 -0.35315 0.49331 -0.00087 0.01955 10 R10 -0.00692 -0.00515 -0.00016 0.02322 11 R11 0.00538 -0.00625 0.00011 0.02472 12 R12 0.29862 -0.01280 0.00015 0.02664 13 R13 0.23929 0.01931 0.00085 0.02697 14 R14 0.04013 -0.07567 0.00056 0.03211 15 R15 -0.00453 -0.00194 -0.00010 0.03545 16 R16 0.00878 -0.00093 0.00012 0.03624 17 R17 -0.23728 0.14586 -0.00003 0.03671 18 R18 -0.00586 0.00898 0.00016 0.03798 19 R19 0.03730 -0.07131 0.00003 0.04789 20 R20 -0.00597 0.00920 0.00065 0.05192 21 R21 -0.00481 -0.00287 0.00012 0.05434 22 R22 0.01455 0.00209 0.00035 0.06535 23 R23 -0.01095 0.00765 0.00017 0.06859 24 R24 -0.00959 0.01380 0.00073 0.06876 25 R25 -0.16014 0.08678 0.00018 0.07179 26 R26 -0.01362 0.01125 -0.00017 0.07363 27 R27 -0.00923 0.01414 0.00000 0.08025 28 A1 0.04992 -0.01464 -0.00026 0.08692 29 A2 0.02749 0.05844 -0.00039 0.09452 30 A3 -0.11425 0.00449 0.00056 0.10053 31 A4 -0.00208 -0.09315 0.00001 0.10409 32 A5 0.02962 0.01494 0.00032 0.11878 33 A6 0.04746 -0.00508 0.00070 0.12318 34 A7 0.06451 -0.05651 -0.00089 0.14288 35 A8 0.02478 0.05423 -0.00013 0.15598 36 A9 0.01671 0.01795 0.00033 0.16061 37 A10 0.00466 0.00508 -0.00102 0.17838 38 A11 -0.10338 0.01012 -0.00033 0.18677 39 A12 0.02683 -0.10338 -0.00064 0.19394 40 A13 0.07835 -0.05125 0.00193 0.21008 41 A14 -0.04128 -0.01114 -0.00137 0.23427 42 A15 0.04977 -0.01442 -0.00271 0.26553 43 A16 -0.00791 0.02564 -0.00021 0.27656 44 A17 -0.04975 -0.00757 -0.00082 0.29551 45 A18 0.06022 -0.01622 0.00325 0.29761 46 A19 -0.01156 0.02409 -0.00430 0.30400 47 A20 -0.09475 0.05505 0.00063 0.32654 48 A21 -0.04090 0.03266 0.00077 0.33255 49 A22 0.03150 -0.07124 -0.00069 0.35290 50 A23 0.03348 -0.03434 -0.00008 0.35825 51 A24 0.01919 -0.05416 -0.00013 0.35885 52 A25 0.04682 0.03111 0.00143 0.36002 53 A26 -0.11397 0.02607 0.00046 0.36022 54 A27 0.03374 0.00702 -0.00007 0.36261 55 A28 0.04659 0.02244 -0.00141 0.36659 56 A29 -0.01820 0.00066 -0.00014 0.37070 57 A30 -0.02682 -0.02651 0.00250 0.38424 58 A31 0.04350 0.02749 0.00624 0.44677 59 A32 -0.02440 -0.02879 -0.00526 0.53768 60 A33 -0.01642 -0.00345 -0.00023 0.56743 61 A34 0.02001 -0.06733 -0.00239 0.64279 62 A35 0.05478 -0.04158 0.00196 1.00306 63 A36 0.01057 -0.05185 -0.00030 1.05059 64 A37 0.05173 0.02367 0.000001000.00000 65 A38 -0.12302 0.02475 0.000001000.00000 66 A39 0.03866 0.01237 0.000001000.00000 67 A40 0.00279 -0.00911 0.000001000.00000 68 A41 0.00338 -0.02585 0.000001000.00000 69 A42 0.02308 0.02911 0.000001000.00000 70 A43 -0.00323 0.00268 0.000001000.00000 71 A44 -0.02773 0.00149 0.000001000.00000 72 A45 0.00132 -0.00060 0.000001000.00000 73 A46 -0.05067 0.04373 0.000001000.00000 74 A47 0.04011 0.01138 0.000001000.00000 75 A48 0.00524 0.00244 0.000001000.00000 76 A49 -0.01256 -0.01541 0.000001000.00000 77 A50 -0.04411 0.00734 0.000001000.00000 78 A51 -0.00182 0.00276 0.000001000.00000 79 A52 0.01194 -0.01022 0.000001000.00000 80 A53 -0.08890 0.04183 0.000001000.00000 81 D1 -0.15744 0.02926 0.000001000.00000 82 D2 -0.09221 0.03810 0.000001000.00000 83 D3 0.15000 -0.03535 0.000001000.00000 84 D4 0.08798 -0.01789 0.000001000.00000 85 D5 -0.01045 -0.00406 0.000001000.00000 86 D6 -0.15996 0.15100 0.000001000.00000 87 D7 -0.06094 0.10302 0.000001000.00000 88 D8 0.14051 -0.16247 0.000001000.00000 89 D9 -0.00899 -0.00742 0.000001000.00000 90 D10 0.09003 -0.05539 0.000001000.00000 91 D11 0.03956 -0.10333 0.000001000.00000 92 D12 -0.10995 0.05172 0.000001000.00000 93 D13 -0.01093 0.00375 0.000001000.00000 94 D14 0.01057 -0.13967 0.000001000.00000 95 D15 0.08874 -0.16130 0.000001000.00000 96 D16 -0.08554 0.02672 0.000001000.00000 97 D17 -0.00736 0.00509 0.000001000.00000 98 D18 -0.00297 0.00390 0.000001000.00000 99 D19 0.07520 -0.01773 0.000001000.00000 100 D20 0.12339 0.01292 0.000001000.00000 101 D21 0.06062 0.00608 0.000001000.00000 102 D22 0.00326 0.01695 0.000001000.00000 103 D23 0.08153 -0.01146 0.000001000.00000 104 D24 0.01876 -0.01830 0.000001000.00000 105 D25 -0.03861 -0.00743 0.000001000.00000 106 D26 0.01480 -0.00590 0.000001000.00000 107 D27 -0.04797 -0.01274 0.000001000.00000 108 D28 -0.10534 -0.00187 0.000001000.00000 109 D29 0.10466 -0.01355 0.000001000.00000 110 D30 0.02073 -0.02457 0.000001000.00000 111 D31 0.00963 0.14665 0.000001000.00000 112 D32 -0.07430 0.13563 0.000001000.00000 113 D33 0.05937 -0.00411 0.000001000.00000 114 D34 -0.02456 -0.01512 0.000001000.00000 115 D35 -0.04423 -0.01072 0.000001000.00000 116 D36 0.01397 0.00324 0.000001000.00000 117 D37 0.06226 -0.01083 0.000001000.00000 118 D38 -0.08167 -0.03089 0.000001000.00000 119 D39 -0.02347 -0.01693 0.000001000.00000 120 D40 0.02482 -0.03100 0.000001000.00000 121 D41 0.01159 -0.01170 0.000001000.00000 122 D42 0.06978 0.00226 0.000001000.00000 123 D43 0.11807 -0.01181 0.000001000.00000 124 D44 -0.07612 -0.00944 0.000001000.00000 125 D45 0.01140 0.00213 0.000001000.00000 126 D46 0.01266 0.01120 0.000001000.00000 127 D47 -0.07040 0.03403 0.000001000.00000 128 D48 0.11933 -0.03895 0.000001000.00000 129 D49 -0.01710 -0.01836 0.000001000.00000 130 D50 0.04680 -0.02388 0.000001000.00000 131 D51 0.05481 -0.04914 0.000001000.00000 132 D52 -0.02008 0.05510 0.000001000.00000 133 D53 -0.01207 0.02984 0.000001000.00000 134 D54 0.06443 -0.12223 0.000001000.00000 135 D55 0.07244 -0.14748 0.000001000.00000 136 D56 -0.00592 -0.00001 0.000001000.00000 137 D57 -0.00541 0.01584 0.000001000.00000 138 D58 -0.02320 0.01636 0.000001000.00000 139 D59 -0.02278 0.10779 0.000001000.00000 140 D60 -0.02227 0.12363 0.000001000.00000 141 D61 -0.04006 0.12416 0.000001000.00000 142 D62 0.05326 -0.06759 0.000001000.00000 143 D63 0.05377 -0.05174 0.000001000.00000 144 D64 0.03598 -0.05121 0.000001000.00000 145 D65 -0.00533 -0.00829 0.000001000.00000 146 D66 0.00678 -0.03335 0.000001000.00000 147 D67 -0.01411 0.01411 0.000001000.00000 148 D68 -0.00201 -0.01095 0.000001000.00000 149 D69 -0.06371 0.04351 0.000001000.00000 150 D70 0.01931 -0.04227 0.000001000.00000 151 D71 -0.06925 0.14115 0.000001000.00000 152 D72 -0.07484 0.07181 0.000001000.00000 153 D73 0.00818 -0.01397 0.000001000.00000 154 D74 -0.08037 0.16945 0.000001000.00000 155 D75 0.07114 -0.02367 0.000001000.00000 156 D76 0.04616 -0.00426 0.000001000.00000 157 D77 0.05619 -0.02367 0.000001000.00000 158 D78 0.07108 -0.12924 0.000001000.00000 159 D79 0.04610 -0.10982 0.000001000.00000 160 D80 0.05613 -0.12924 0.000001000.00000 161 D81 -0.00844 0.04811 0.000001000.00000 162 D82 -0.03342 0.06752 0.000001000.00000 163 D83 -0.02339 0.04811 0.000001000.00000 164 D84 -0.12247 0.08697 0.000001000.00000 165 D85 -0.11883 0.05328 0.000001000.00000 166 D86 -0.13426 0.05495 0.000001000.00000 167 D87 -0.01581 0.00361 0.000001000.00000 168 D88 -0.01798 -0.01303 0.000001000.00000 169 D89 -0.00617 -0.00648 0.000001000.00000 170 D90 -0.01628 0.01453 0.000001000.00000 171 D91 -0.01845 -0.00211 0.000001000.00000 172 D92 -0.00664 0.00444 0.000001000.00000 173 D93 -0.03530 0.01827 0.000001000.00000 174 D94 -0.03747 0.00163 0.000001000.00000 175 D95 -0.02565 0.00819 0.000001000.00000 176 D96 0.00200 -0.04056 0.000001000.00000 177 D97 0.02594 -0.01941 0.000001000.00000 178 D98 0.00758 -0.01805 0.000001000.00000 RFO step: Lambda0=1.672614635D-05 Lambda=-4.99346828D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06313772 RMS(Int)= 0.00352335 Iteration 2 RMS(Cart)= 0.00400050 RMS(Int)= 0.00124893 Iteration 3 RMS(Cart)= 0.00001452 RMS(Int)= 0.00124887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66660 -0.00126 0.00000 -0.00481 -0.00531 2.66130 R2 2.66504 -0.00122 0.00000 -0.00463 -0.00489 2.66015 R3 2.06543 -0.00070 0.00000 -0.00334 -0.00334 2.06209 R4 2.67047 -0.00083 0.00000 -0.00699 -0.00745 2.66301 R5 2.81655 -0.00303 0.00000 -0.02179 -0.02124 2.79532 R6 4.09601 -0.00133 0.00000 0.01319 0.01231 4.10831 R7 2.06705 -0.00058 0.00000 -0.00374 -0.00374 2.06331 R8 2.81978 -0.00301 0.00000 -0.02144 -0.02132 2.79846 R9 4.09215 -0.00070 0.00000 0.03106 0.03070 4.12286 R10 2.30664 -0.00048 0.00000 -0.00137 -0.00179 2.30485 R11 2.30486 0.00179 0.00000 0.00244 0.00229 2.30715 R12 5.00384 -0.00046 0.00000 -0.07090 -0.07056 4.93328 R13 5.28453 -0.00013 0.00000 -0.00568 -0.00468 5.27985 R14 2.64373 -0.00384 0.00000 -0.01927 -0.01873 2.62500 R15 2.08171 -0.00059 0.00000 -0.00118 -0.00118 2.08053 R16 2.83127 -0.00662 0.00000 -0.05323 -0.05414 2.77713 R17 2.63347 0.00099 0.00000 0.01143 0.01240 2.64587 R18 2.07769 -0.00021 0.00000 -0.00030 -0.00030 2.07739 R19 2.64310 -0.00333 0.00000 -0.01724 -0.01684 2.62626 R20 2.07865 0.00000 0.00000 0.00015 0.00015 2.07880 R21 2.08420 -0.00054 0.00000 -0.00245 -0.00245 2.08174 R22 2.82879 -0.00476 0.00000 -0.03101 -0.03174 2.79705 R23 2.12259 -0.00060 0.00000 -0.00028 -0.00025 2.12234 R24 2.13071 -0.00079 0.00000 -0.00305 -0.00305 2.12765 R25 2.87047 0.00137 0.00000 0.01280 0.01280 2.88327 R26 2.12519 -0.00008 0.00000 -0.00115 -0.00100 2.12419 R27 2.12745 -0.00076 0.00000 -0.00083 -0.00083 2.12662 A1 1.88321 0.00045 0.00000 0.00716 0.00753 1.89074 A2 2.19796 -0.00009 0.00000 0.00291 0.00280 2.20076 A3 2.10500 -0.00037 0.00000 -0.00354 -0.00299 2.10201 A4 1.60603 0.00000 0.00000 -0.03561 -0.03466 1.57137 A5 1.86883 0.00046 0.00000 0.00876 0.00864 1.87747 A6 1.85361 -0.00016 0.00000 0.00992 0.00861 1.86222 A7 1.70312 0.00013 0.00000 0.01328 0.01230 1.71542 A8 2.19616 0.00006 0.00000 0.00717 0.00703 2.20319 A9 1.86236 0.00003 0.00000 0.00091 0.00087 1.86323 A10 1.88542 -0.00007 0.00000 0.00003 -0.00149 1.88393 A11 2.09477 -0.00034 0.00000 -0.00264 -0.00213 2.09264 A12 1.52754 0.00040 0.00000 0.01143 0.01262 1.54016 A13 1.79930 0.00009 0.00000 -0.02437 -0.02503 1.77427 A14 1.90495 -0.00032 0.00000 -0.00410 -0.00489 1.90006 A15 2.01705 0.00084 0.00000 0.01273 0.01130 2.02835 A16 2.36115 -0.00052 0.00000 -0.00841 -0.00657 2.35458 A17 1.90332 -0.00059 0.00000 -0.00981 -0.01042 1.89290 A18 2.02297 0.00102 0.00000 0.01310 0.01097 2.03394 A19 2.35676 -0.00042 0.00000 -0.00279 -0.00052 2.35625 A20 1.26163 -0.00026 0.00000 -0.05422 -0.05741 1.20422 A21 0.98428 -0.00046 0.00000 0.05527 0.05304 1.03732 A22 1.63685 -0.00011 0.00000 -0.00425 -0.00283 1.63402 A23 1.68606 0.00029 0.00000 0.02077 0.02170 1.70776 A24 1.74506 0.00059 0.00000 -0.01268 -0.01576 1.72930 A25 2.10815 -0.00003 0.00000 -0.00228 -0.00203 2.10611 A26 2.06854 -0.00004 0.00000 0.01468 0.01442 2.08296 A27 2.03507 -0.00023 0.00000 -0.01390 -0.01356 2.02151 A28 2.05797 0.00020 0.00000 0.00752 0.00634 2.06431 A29 2.11098 -0.00036 0.00000 -0.00455 -0.00404 2.10694 A30 2.10166 0.00017 0.00000 -0.00364 -0.00298 2.09868 A31 2.06401 -0.00026 0.00000 -0.00006 -0.00275 2.06125 A32 2.09839 0.00042 0.00000 0.00624 0.00546 2.10385 A33 2.10063 0.00004 0.00000 0.01197 0.01133 2.11196 A34 1.59972 0.00003 0.00000 -0.00925 -0.00778 1.59194 A35 1.71139 0.00005 0.00000 -0.01355 -0.01305 1.69834 A36 1.73587 0.00022 0.00000 0.00763 0.00479 1.74066 A37 2.10100 -0.00001 0.00000 0.00826 0.00848 2.10948 A38 2.10153 -0.00035 0.00000 -0.00453 -0.00463 2.09690 A39 2.01786 0.00025 0.00000 0.00205 0.00211 2.01997 A40 1.91974 0.00004 0.00000 0.00995 0.00854 1.92829 A41 1.87168 -0.00048 0.00000 -0.00746 -0.00603 1.86565 A42 1.97394 0.00015 0.00000 0.00723 0.00421 1.97814 A43 1.86227 -0.00006 0.00000 -0.01830 -0.01859 1.84369 A44 1.93482 -0.00008 0.00000 -0.00465 -0.00178 1.93304 A45 1.89674 0.00042 0.00000 0.01161 0.01206 1.90880 A46 2.16544 -0.00034 0.00000 0.04753 0.04275 2.20818 A47 1.97739 0.00011 0.00000 0.01525 0.01334 1.99073 A48 1.91716 0.00010 0.00000 0.00967 0.00637 1.92353 A49 1.88800 -0.00036 0.00000 -0.02110 -0.01949 1.86851 A50 1.91196 0.00018 0.00000 0.01308 0.01593 1.92789 A51 1.91338 -0.00003 0.00000 -0.01745 -0.01768 1.89570 A52 1.85161 -0.00001 0.00000 -0.00107 -0.00058 1.85102 A53 2.16903 -0.00057 0.00000 -0.00225 -0.00893 2.16010 D1 0.04296 -0.00054 0.00000 -0.04321 -0.04307 -0.00011 D2 -3.10599 -0.00033 0.00000 -0.01877 -0.01760 -3.12358 D3 -0.00817 0.00032 0.00000 0.02397 0.02366 0.01550 D4 3.11878 0.00053 0.00000 0.05192 0.05101 -3.11339 D5 0.09500 0.00016 0.00000 -0.02342 -0.02340 0.07160 D6 2.70303 -0.00042 0.00000 -0.01445 -0.01348 2.68955 D7 -1.65565 -0.00034 0.00000 -0.04181 -0.04220 -1.69785 D8 -2.55263 0.00024 0.00000 -0.03929 -0.04055 -2.59318 D9 0.05541 -0.00034 0.00000 -0.03033 -0.03063 0.02478 D10 1.97991 -0.00026 0.00000 -0.05768 -0.05935 1.92056 D11 1.92460 -0.00002 0.00000 -0.06113 -0.06098 1.86362 D12 -1.75055 -0.00060 0.00000 -0.05217 -0.05106 -1.80161 D13 0.17395 -0.00051 0.00000 -0.07952 -0.07977 0.09418 D14 -2.71052 0.00004 0.00000 -0.01146 -0.01206 -2.72258 D15 0.44971 -0.00024 0.00000 -0.04720 -0.04678 0.40294 D16 -0.03126 0.00005 0.00000 0.00533 0.00563 -0.02563 D17 3.12897 -0.00023 0.00000 -0.03042 -0.02909 3.09988 D18 1.88155 0.00004 0.00000 0.02315 0.02190 1.90345 D19 -1.24140 -0.00024 0.00000 -0.01259 -0.01281 -1.25421 D20 1.06135 0.00009 0.00000 0.04910 0.04969 1.11105 D21 -1.05052 0.00009 0.00000 0.04400 0.04388 -1.00664 D22 -3.10633 -0.00023 0.00000 0.04353 0.04394 -3.06239 D23 -1.18042 0.00023 0.00000 0.05744 0.05801 -1.12241 D24 2.99090 0.00023 0.00000 0.05235 0.05219 3.04308 D25 0.93509 -0.00010 0.00000 0.05187 0.05225 0.98734 D26 -3.10576 -0.00027 0.00000 0.04082 0.04194 -3.06382 D27 1.06556 -0.00027 0.00000 0.03572 0.03612 1.10168 D28 -0.99025 -0.00060 0.00000 0.03525 0.03618 -0.95407 D29 -0.06255 0.00060 0.00000 0.04683 0.04662 -0.01593 D30 3.08847 0.00031 0.00000 0.01536 0.01424 3.10271 D31 2.58267 0.00020 0.00000 0.05867 0.05906 2.64173 D32 -0.54950 -0.00009 0.00000 0.02720 0.02669 -0.52281 D33 -2.04651 0.00062 0.00000 0.05691 0.05851 -1.98800 D34 1.10450 0.00033 0.00000 0.02544 0.02613 1.13064 D35 0.88691 0.00045 0.00000 0.06335 0.06266 0.94957 D36 3.00932 0.00045 0.00000 0.06337 0.06339 3.07272 D37 -1.20459 0.00041 0.00000 0.05149 0.05120 -1.15339 D38 -1.33002 0.00025 0.00000 0.05139 0.05064 -1.27938 D39 0.79239 0.00024 0.00000 0.05141 0.05137 0.84377 D40 2.86166 0.00021 0.00000 0.03953 0.03918 2.90084 D41 2.85404 0.00050 0.00000 0.05341 0.05202 2.90607 D42 -1.30673 0.00049 0.00000 0.05343 0.05276 -1.25397 D43 0.76254 0.00046 0.00000 0.04155 0.04057 0.80310 D44 1.72121 0.00015 0.00000 -0.10200 -0.10189 1.61932 D45 -1.43025 0.00045 0.00000 -0.06911 -0.06781 -1.49806 D46 -1.40180 -0.00055 0.00000 -0.06373 -0.06441 -1.46621 D47 1.72020 -0.00027 0.00000 -0.02636 -0.02777 1.69243 D48 0.55634 0.00088 0.00000 0.16571 0.16701 0.72335 D49 -1.19018 -0.00017 0.00000 0.18461 0.18298 -1.00720 D50 -1.21051 0.00024 0.00000 0.04595 0.04735 -1.16317 D51 1.76205 0.00034 0.00000 0.04117 0.04256 1.80461 D52 -2.95577 -0.00003 0.00000 0.02452 0.02392 -2.93185 D53 0.01679 0.00007 0.00000 0.01974 0.01913 0.03592 D54 0.59617 0.00085 0.00000 0.03177 0.03023 0.62640 D55 -2.71445 0.00095 0.00000 0.02699 0.02544 -2.68901 D56 -1.14473 -0.00005 0.00000 0.07703 0.07647 -1.06826 D57 3.11976 0.00026 0.00000 0.09766 0.09739 -3.06604 D58 1.02902 -0.00002 0.00000 0.08388 0.08391 1.11292 D59 -2.88832 -0.00025 0.00000 0.08538 0.08526 -2.80306 D60 1.37616 0.00006 0.00000 0.10601 0.10619 1.48235 D61 -0.71458 -0.00022 0.00000 0.09223 0.09270 -0.62188 D62 0.64662 0.00055 0.00000 0.08996 0.08899 0.73560 D63 -1.37209 0.00086 0.00000 0.11059 0.10991 -1.26218 D64 2.82036 0.00058 0.00000 0.09681 0.09643 2.91678 D65 0.07258 -0.00061 0.00000 -0.09787 -0.09811 -0.02553 D66 3.00061 0.00038 0.00000 -0.00159 -0.00208 2.99852 D67 -2.90093 -0.00065 0.00000 -0.09301 -0.09323 -2.99415 D68 0.02710 0.00034 0.00000 0.00327 0.00280 0.02990 D69 1.17466 0.00071 0.00000 0.06083 0.05928 1.23394 D70 2.92588 0.00078 0.00000 0.04058 0.04041 2.96629 D71 -0.60525 0.00049 0.00000 0.05821 0.05907 -0.54618 D72 -1.75309 -0.00033 0.00000 -0.03485 -0.03646 -1.78954 D73 -0.00186 -0.00026 0.00000 -0.05510 -0.05533 -0.05719 D74 2.75019 -0.00056 0.00000 -0.03747 -0.03667 2.71352 D75 -1.26750 0.00018 0.00000 0.07464 0.07335 -1.19415 D76 0.87692 0.00056 0.00000 0.10963 0.10903 0.98595 D77 2.89065 0.00040 0.00000 0.10181 0.10091 2.99155 D78 0.43544 0.00026 0.00000 0.06725 0.06593 0.50137 D79 2.57986 0.00065 0.00000 0.10225 0.10160 2.68147 D80 -1.68960 0.00049 0.00000 0.09442 0.09348 -1.59612 D81 -3.07800 -0.00007 0.00000 0.08550 0.08514 -2.99286 D82 -0.93357 0.00032 0.00000 0.12049 0.12082 -0.81276 D83 1.08015 0.00016 0.00000 0.11267 0.11269 1.19284 D84 0.67021 -0.00015 0.00000 -0.14253 -0.14427 0.52594 D85 2.69484 -0.00074 0.00000 -0.15634 -0.15729 2.53755 D86 -1.52592 -0.00031 0.00000 -0.15578 -0.15474 -1.68066 D87 0.19600 -0.00012 0.00000 -0.12774 -0.12832 0.06768 D88 -1.95130 -0.00045 0.00000 -0.16074 -0.15879 -2.11009 D89 2.30677 -0.00053 0.00000 -0.15697 -0.15692 2.14985 D90 2.36151 -0.00002 0.00000 -0.11280 -0.11521 2.24630 D91 0.21421 -0.00035 0.00000 -0.14580 -0.14569 0.06852 D92 -1.81090 -0.00043 0.00000 -0.14203 -0.14381 -1.95472 D93 -1.88031 0.00012 0.00000 -0.13072 -0.13161 -2.01193 D94 2.25557 -0.00022 0.00000 -0.16373 -0.16209 2.09348 D95 0.23046 -0.00029 0.00000 -0.15995 -0.16021 0.07024 D96 -0.08421 -0.00044 0.00000 -0.18618 -0.18596 -0.27017 D97 2.09834 -0.00011 0.00000 -0.15121 -0.15291 1.94543 D98 -2.12090 -0.00006 0.00000 -0.16564 -0.16591 -2.28681 Item Value Threshold Converged? Maximum Force 0.006615 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.302549 0.001800 NO RMS Displacement 0.063219 0.001200 NO Predicted change in Energy=-3.831642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.042880 0.148616 0.329332 2 6 0 0.238892 0.719250 -1.051986 3 1 0 -0.176892 1.321852 -1.861142 4 6 0 0.305204 -0.687895 -1.014436 5 1 0 0.008064 -1.369551 -1.813941 6 6 0 1.439306 -1.038366 -0.129006 7 6 0 1.346974 1.240813 -0.222403 8 8 0 1.921403 -2.081042 0.280887 9 8 0 1.768038 2.352558 0.055635 10 6 0 -1.397308 -1.410276 0.142942 11 6 0 -2.326785 -0.733173 -0.636271 12 6 0 -2.326448 0.666561 -0.602765 13 6 0 -1.415331 1.301134 0.233061 14 1 0 -1.226974 -2.489021 0.003563 15 1 0 -2.931573 -1.269075 -1.381602 16 1 0 -2.951120 1.242603 -1.301391 17 1 0 -1.260168 2.390303 0.176671 18 6 0 -1.029737 -0.868897 1.458812 19 1 0 -0.051433 -1.300668 1.802088 20 1 0 -1.799272 -1.240292 2.191984 21 6 0 -0.990380 0.655911 1.495560 22 1 0 0.033046 1.015565 1.790154 23 1 0 -1.689939 1.014010 2.301053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.342656 0.000000 3 H 3.331974 1.091210 0.000000 4 C 2.350528 1.409207 2.233475 0.000000 5 H 3.322488 2.235385 2.698163 1.091858 0.000000 6 C 1.408297 2.319936 3.344102 1.480880 2.235429 7 C 1.407690 1.479217 2.239241 2.330776 3.337615 8 O 2.233489 3.528318 4.535506 2.496161 2.924959 9 O 2.237814 2.496559 2.918757 3.539674 4.521827 10 C 3.781505 2.939368 3.601430 2.181721 2.409590 11 C 4.561131 2.977423 3.216439 2.659403 2.691357 12 C 4.497566 2.604908 2.575561 2.988246 3.326056 13 C 3.646476 2.174026 2.433074 2.910794 3.653605 14 H 4.213692 3.681841 4.370647 2.574480 2.466142 15 H 5.448149 3.756851 3.811972 3.308974 2.972959 16 H 5.366200 3.242264 2.831244 3.796420 3.980305 17 H 3.994821 2.559140 2.543179 3.653003 4.439308 18 C 3.428123 3.230439 4.068024 2.816342 3.469668 19 H 2.942036 3.508574 4.506951 2.904391 3.617174 20 H 4.490063 4.303168 5.062068 3.874931 4.396659 21 C 3.289089 2.829331 3.517484 3.128008 4.006518 22 H 2.631546 2.864949 3.670129 3.292654 4.321909 23 H 4.309353 3.879451 4.439364 4.227238 5.049530 6 7 8 9 10 6 C 0.000000 7 C 2.282960 0.000000 8 O 1.219673 3.408517 0.000000 9 O 3.411821 1.220892 4.441966 0.000000 10 C 2.873788 3.833124 3.388628 4.917922 0.000000 11 C 3.812336 4.190992 4.550278 5.173784 1.389089 12 C 4.160785 3.737442 5.135601 4.476706 2.394292 13 C 3.708545 2.800253 4.751336 3.357203 2.712967 14 H 3.038261 4.537393 3.186791 5.693303 1.100968 15 H 4.552671 5.094041 5.193702 6.104770 2.167520 16 H 5.084599 4.431459 6.106693 5.034280 3.396792 17 H 4.374514 2.877113 5.488732 3.030859 3.803203 18 C 2.940418 3.595291 3.400886 4.491572 1.469596 19 H 2.453616 3.537405 2.610578 4.439215 2.139196 20 H 3.989507 4.678035 4.266448 5.495294 2.095004 21 C 3.378338 2.959178 4.176700 3.544131 2.502857 22 H 3.143147 2.414028 3.928454 2.793976 3.262503 23 H 4.462019 3.955011 5.167417 4.334883 3.258871 11 12 13 14 15 11 C 0.000000 12 C 1.400135 0.000000 13 C 2.392674 1.389756 0.000000 14 H 2.168404 3.396200 3.801766 0.000000 15 H 1.099308 2.172430 3.392949 2.512491 0.000000 16 H 2.176205 1.100053 2.171777 4.312842 2.513034 17 H 3.399213 2.171580 1.101611 4.882507 4.314263 18 C 2.467819 2.879096 2.521940 2.186654 3.441668 19 H 3.383027 3.850844 3.330381 2.455356 4.293261 20 H 2.921381 3.424124 3.231662 2.583803 3.748794 21 C 2.874063 2.487601 1.480136 3.488930 3.968862 22 H 3.809780 3.378621 2.145667 4.130579 4.905974 23 H 3.476506 2.992996 2.105811 4.214739 4.507337 16 17 18 19 20 16 H 0.000000 17 H 2.522142 0.000000 18 C 3.971003 3.509896 0.000000 19 H 4.950555 4.210260 1.123095 0.000000 20 H 4.437926 4.187284 1.125904 1.791816 0.000000 21 C 3.465782 2.195535 1.525758 2.191753 2.175982 22 H 4.302841 2.483070 2.188719 2.317803 2.933897 23 H 3.823668 2.567467 2.165774 2.879479 2.259586 21 22 23 21 C 0.000000 22 H 1.124072 0.000000 23 H 1.125360 1.797136 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 8 0 -2.078766 0.099507 0.265546 2 6 0 -0.341090 -0.739908 -1.062572 3 1 0 0.011858 -1.432908 -1.828026 4 6 0 -0.263806 0.666147 -1.116416 5 1 0 0.101877 1.260715 -1.956011 6 6 0 -1.357077 1.186759 -0.263933 7 6 0 -1.497224 -1.091242 -0.209342 8 8 0 -1.730844 2.297418 0.074203 9 8 0 -2.029538 -2.134053 0.136724 10 6 0 1.502432 1.285550 0.004589 11 6 0 2.358792 0.468369 -0.722346 12 6 0 2.215900 -0.918945 -0.598572 13 6 0 1.244195 -1.402060 0.269650 14 1 0 1.442945 2.364670 -0.205390 15 1 0 3.015637 0.890522 -1.496181 16 1 0 2.779261 -1.599610 -1.253885 17 1 0 0.978981 -2.471192 0.282519 18 6 0 1.080530 0.870934 1.349879 19 1 0 0.150986 1.421209 1.657268 20 1 0 1.883261 1.209101 2.063269 21 6 0 0.886083 -0.636368 1.484670 22 1 0 -0.168895 -0.870326 1.794222 23 1 0 1.544859 -1.010570 2.316789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242147 0.8831352 0.6747044 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 470.9349522260 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.017489 -0.002043 -0.013165 Ang= -2.52 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) = -0.492531618471E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 8 0.005964520 0.000847780 0.004413855 2 6 -0.004235742 -0.002860726 -0.006279676 3 1 -0.000327006 0.000396511 -0.001265086 4 6 -0.001315968 0.002973508 -0.006749452 5 1 -0.001674105 -0.000073561 -0.000455197 6 6 0.000452000 -0.000716807 0.003972273 7 6 0.003365926 0.001324367 0.001865194 8 8 0.002274393 -0.001792649 0.000211144 9 8 -0.000108590 -0.001114397 0.000668334 10 6 -0.003945586 -0.006630133 -0.008989073 11 6 -0.001551725 0.001733907 -0.006261773 12 6 -0.006267612 -0.001219621 0.002377463 13 6 -0.000982386 0.003353133 -0.004975084 14 1 0.000059253 -0.001461229 -0.001189669 15 1 0.000049929 0.000198481 -0.000656382 16 1 0.001312024 -0.000508854 -0.000740934 17 1 -0.000362873 0.000940597 -0.000454740 18 6 0.004992985 0.006739340 0.012717259 19 1 0.001699033 0.001389838 0.000351689 20 1 -0.000879525 0.000806286 0.001703971 21 6 0.001497676 -0.003628594 0.008286887 22 1 0.000464856 -0.001015922 0.000172576 23 1 -0.000481476 0.000318745 0.001276422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717259 RMS 0.003468952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015671271 RMS 0.001893370 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 19 20 21 29 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 --- -0.08169 0.00052 0.00289 0.00436 0.00709 Eigenvalues --- 0.01263 0.01404 0.01808 0.01834 0.02165 Eigenvalues --- 0.02397 0.02653 0.02697 0.03157 0.03518 Eigenvalues --- 0.03566 0.03653 0.03738 0.04798 0.05186 Eigenvalues --- 0.05439 0.06607 0.06859 0.06936 0.07290 Eigenvalues --- 0.07376 0.08184 0.08373 0.09402 0.09876 Eigenvalues --- 0.10389 0.11818 0.12344 0.14434 0.15743 Eigenvalues --- 0.16177 0.18230 0.18660 0.19290 0.21050 Eigenvalues --- 0.23621 0.26678 0.27658 0.29597 0.29931 Eigenvalues --- 0.31473 0.32826 0.33015 0.35276 0.35825 Eigenvalues --- 0.35886 0.36011 0.36038 0.36282 0.36673 Eigenvalues --- 0.37072 0.38393 0.45117 0.53798 0.56803 Eigenvalues --- 0.64295 1.01202 1.041921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D15 1 0.49642 0.47846 0.16650 -0.15982 -0.15647 D55 D6 D71 R17 D31 1 -0.15037 0.14850 0.14493 0.14389 0.13753 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04503 -0.00328 0.00171 -0.08169 2 R2 0.04218 -0.00558 0.00126 0.00052 3 R3 -0.00240 -0.00420 0.00007 0.00289 4 R4 0.02596 -0.10418 0.00045 0.00436 5 R5 0.00817 -0.02100 -0.00019 0.00709 6 R6 -0.34213 0.47846 0.00002 0.01263 7 R7 -0.00255 -0.00471 -0.00028 0.01404 8 R8 0.01094 -0.02152 0.00172 0.01808 9 R9 -0.37153 0.49642 0.00053 0.01834 10 R10 -0.00527 -0.00548 0.00067 0.02165 11 R11 0.00038 -0.00572 0.00015 0.02397 12 R12 0.30836 -0.01992 -0.00058 0.02653 13 R13 0.23418 0.03714 -0.00096 0.02697 14 R14 0.04301 -0.07585 -0.00038 0.03157 15 R15 -0.00494 -0.00239 -0.00004 0.03518 16 R16 0.01635 -0.00798 -0.00020 0.03566 17 R17 -0.23439 0.14389 0.00013 0.03653 18 R18 -0.00653 0.00896 0.00057 0.03738 19 R19 0.04408 -0.07158 0.00035 0.04798 20 R20 -0.00671 0.00938 0.00030 0.05186 21 R21 -0.00509 -0.00297 -0.00040 0.05439 22 R22 0.02059 0.00017 -0.00028 0.06607 23 R23 -0.01268 0.00697 -0.00126 0.06859 24 R24 -0.01037 0.01386 -0.00125 0.06936 25 R25 -0.15605 0.08846 0.00108 0.07290 26 R26 -0.01444 0.01028 -0.00090 0.07376 27 R27 -0.01024 0.01451 0.00016 0.08184 28 A1 0.04673 -0.01290 -0.00125 0.08373 29 A2 0.02598 0.05557 -0.00027 0.09402 30 A3 -0.10978 0.00177 0.00067 0.09876 31 A4 0.00645 -0.09210 -0.00012 0.10389 32 A5 0.02388 0.01653 0.00024 0.11818 33 A6 0.04396 -0.00528 -0.00153 0.12344 34 A7 0.06850 -0.05513 0.00184 0.14434 35 A8 0.02058 0.05399 -0.00036 0.15743 36 A9 0.01806 0.01709 -0.00052 0.16177 37 A10 0.00662 0.00488 0.00066 0.18230 38 A11 -0.10183 0.00707 -0.00037 0.18660 39 A12 0.02899 -0.10387 0.00083 0.19290 40 A13 0.07902 -0.04606 0.00403 0.21050 41 A14 -0.04356 -0.01076 -0.00394 0.23621 42 A15 0.05170 -0.01567 0.00594 0.26678 43 A16 -0.00945 0.02616 -0.00153 0.27658 44 A17 -0.04633 -0.00932 0.00002 0.29597 45 A18 0.05782 -0.01562 -0.00100 0.29931 46 A19 -0.01053 0.02463 0.01569 0.31473 47 A20 -0.08730 0.06142 -0.00109 0.32826 48 A21 -0.04560 0.03567 0.00189 0.33015 49 A22 0.03163 -0.06932 -0.00111 0.35276 50 A23 0.03264 -0.03420 0.00022 0.35825 51 A24 0.02428 -0.05645 -0.00039 0.35886 52 A25 0.04478 0.03189 -0.00136 0.36011 53 A26 -0.11479 0.02515 -0.00268 0.36038 54 A27 0.03390 0.00780 -0.00047 0.36282 55 A28 0.04284 0.02464 0.00242 0.36673 56 A29 -0.01682 -0.00079 0.00077 0.37072 57 A30 -0.02393 -0.02769 -0.00341 0.38393 58 A31 0.04405 0.02473 -0.01222 0.45117 59 A32 -0.02509 -0.02684 0.00949 0.53798 60 A33 -0.01833 0.00005 0.00053 0.56803 61 A34 0.02423 -0.07087 0.00424 0.64295 62 A35 0.06059 -0.04481 -0.00162 1.01202 63 A36 0.00965 -0.04899 0.00142 1.04192 64 A37 0.04881 0.02515 0.000001000.00000 65 A38 -0.12071 0.02317 0.000001000.00000 66 A39 0.03772 0.01105 0.000001000.00000 67 A40 0.00005 -0.00629 0.000001000.00000 68 A41 0.00122 -0.02626 0.000001000.00000 69 A42 0.02656 0.02491 0.000001000.00000 70 A43 0.00320 -0.00167 0.000001000.00000 71 A44 -0.03047 0.00637 0.000001000.00000 72 A45 -0.00094 -0.00007 0.000001000.00000 73 A46 -0.06916 0.05013 0.000001000.00000 74 A47 0.03198 0.01581 0.000001000.00000 75 A48 0.00497 -0.00158 0.000001000.00000 76 A49 -0.00531 -0.01784 0.000001000.00000 77 A50 -0.04003 0.01058 0.000001000.00000 78 A51 0.00114 -0.00129 0.000001000.00000 79 A52 0.00682 -0.00845 0.000001000.00000 80 A53 -0.08479 0.03768 0.000001000.00000 81 D1 -0.14821 0.03963 0.000001000.00000 82 D2 -0.08759 0.05143 0.000001000.00000 83 D3 0.14490 -0.04565 0.000001000.00000 84 D4 0.08173 -0.02540 0.000001000.00000 85 D5 -0.00941 -0.00234 0.000001000.00000 86 D6 -0.16361 0.14850 0.000001000.00000 87 D7 -0.06314 0.10590 0.000001000.00000 88 D8 0.15112 -0.15982 0.000001000.00000 89 D9 -0.00308 -0.00897 0.000001000.00000 90 D10 0.09740 -0.05157 0.000001000.00000 91 D11 0.04719 -0.10242 0.000001000.00000 92 D12 -0.10701 0.04843 0.000001000.00000 93 D13 -0.00654 0.00582 0.000001000.00000 94 D14 0.02210 -0.13032 0.000001000.00000 95 D15 0.10266 -0.15647 0.000001000.00000 96 D16 -0.08621 0.03373 0.000001000.00000 97 D17 -0.00565 0.00758 0.000001000.00000 98 D18 -0.00511 0.01089 0.000001000.00000 99 D19 0.07545 -0.01526 0.000001000.00000 100 D20 0.11562 0.01272 0.000001000.00000 101 D21 0.05596 0.00339 0.000001000.00000 102 D22 -0.00144 0.01513 0.000001000.00000 103 D23 0.07503 -0.01042 0.000001000.00000 104 D24 0.01538 -0.01975 0.000001000.00000 105 D25 -0.04202 -0.00801 0.000001000.00000 106 D26 0.01135 -0.00595 0.000001000.00000 107 D27 -0.04830 -0.01528 0.000001000.00000 108 D28 -0.10570 -0.00354 0.000001000.00000 109 D29 0.09319 -0.01844 0.000001000.00000 110 D30 0.01719 -0.03416 0.000001000.00000 111 D31 -0.00848 0.13753 0.000001000.00000 112 D32 -0.08447 0.12181 0.000001000.00000 113 D33 0.04678 -0.01073 0.000001000.00000 114 D34 -0.02922 -0.02646 0.000001000.00000 115 D35 -0.04979 -0.00978 0.000001000.00000 116 D36 0.00753 0.00344 0.000001000.00000 117 D37 0.05693 -0.01069 0.000001000.00000 118 D38 -0.08443 -0.02865 0.000001000.00000 119 D39 -0.02712 -0.01543 0.000001000.00000 120 D40 0.02229 -0.02956 0.000001000.00000 121 D41 0.00682 -0.00905 0.000001000.00000 122 D42 0.06413 0.00416 0.000001000.00000 123 D43 0.11354 -0.00996 0.000001000.00000 124 D44 -0.05853 -0.00109 0.000001000.00000 125 D45 0.02261 0.01540 0.000001000.00000 126 D46 0.01690 0.00368 0.000001000.00000 127 D47 -0.06776 0.03132 0.000001000.00000 128 D48 0.09815 -0.03679 0.000001000.00000 129 D49 -0.03954 -0.00190 0.000001000.00000 130 D50 0.04100 -0.02091 0.000001000.00000 131 D51 0.05227 -0.04861 0.000001000.00000 132 D52 -0.02517 0.05630 0.000001000.00000 133 D53 -0.01389 0.02861 0.000001000.00000 134 D54 0.06610 -0.12268 0.000001000.00000 135 D55 0.07737 -0.15037 0.000001000.00000 136 D56 -0.01110 -0.00339 0.000001000.00000 137 D57 -0.01557 0.01616 0.000001000.00000 138 D58 -0.03136 0.01898 0.000001000.00000 139 D59 -0.03346 0.10533 0.000001000.00000 140 D60 -0.03793 0.12487 0.000001000.00000 141 D61 -0.05373 0.12770 0.000001000.00000 142 D62 0.04875 -0.07060 0.000001000.00000 143 D63 0.04428 -0.05106 0.000001000.00000 144 D64 0.02849 -0.04823 0.000001000.00000 145 D65 0.00411 -0.01624 0.000001000.00000 146 D66 0.00899 -0.03583 0.000001000.00000 147 D67 -0.00779 0.00857 0.000001000.00000 148 D68 -0.00292 -0.01101 0.000001000.00000 149 D69 -0.07149 0.04881 0.000001000.00000 150 D70 0.02002 -0.04382 0.000001000.00000 151 D71 -0.07974 0.14493 0.000001000.00000 152 D72 -0.07594 0.07038 0.000001000.00000 153 D73 0.01557 -0.02226 0.000001000.00000 154 D74 -0.08418 0.16650 0.000001000.00000 155 D75 0.06636 -0.02338 0.000001000.00000 156 D76 0.04129 0.00149 0.000001000.00000 157 D77 0.04897 -0.01909 0.000001000.00000 158 D78 0.07121 -0.13119 0.000001000.00000 159 D79 0.04614 -0.10632 0.000001000.00000 160 D80 0.05382 -0.12689 0.000001000.00000 161 D81 -0.01915 0.05101 0.000001000.00000 162 D82 -0.04422 0.07588 0.000001000.00000 163 D83 -0.03655 0.05531 0.000001000.00000 164 D84 -0.10506 0.08986 0.000001000.00000 165 D85 -0.10186 0.05509 0.000001000.00000 166 D86 -0.11703 0.05736 0.000001000.00000 167 D87 -0.00539 -0.00275 0.000001000.00000 168 D88 -0.00433 -0.02122 0.000001000.00000 169 D89 0.00905 -0.01618 0.000001000.00000 170 D90 -0.00913 0.01290 0.000001000.00000 171 D91 -0.00808 -0.00557 0.000001000.00000 172 D92 0.00530 -0.00053 0.000001000.00000 173 D93 -0.02337 0.01449 0.000001000.00000 174 D94 -0.02231 -0.00397 0.000001000.00000 175 D95 -0.00893 0.00106 0.000001000.00000 176 D96 0.02904 -0.05542 0.000001000.00000 177 D97 0.04463 -0.02821 0.000001000.00000 178 D98 0.02910 -0.02907 0.000001000.00000 RFO step: Lambda0=3.559159101D-05 Lambda=-2.61310488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03181798 RMS(Int)= 0.00087761 Iteration 2 RMS(Cart)= 0.00093946 RMS(Int)= 0.00031039 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00031039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66130 0.00289 0.00000 0.00497 0.00483 2.66613 R2 2.66015 0.00259 0.00000 0.00606 0.00619 2.66634 R3 2.06209 0.00128 0.00000 0.00332 0.00332 2.06541 R4 2.66301 -0.00167 0.00000 -0.00677 -0.00701 2.65600 R5 2.79532 0.00739 0.00000 0.02518 0.02539 2.82070 R6 4.10831 0.00313 0.00000 0.01815 0.01790 4.12622 R7 2.06331 0.00083 0.00000 0.00188 0.00188 2.06519 R8 2.79846 0.00836 0.00000 0.02792 0.02793 2.82639 R9 4.12286 0.00141 0.00000 -0.00549 -0.00582 4.11704 R10 2.30485 0.00167 0.00000 0.00273 0.00300 2.30784 R11 2.30715 -0.00106 0.00000 -0.00005 -0.00017 2.30698 R12 4.93328 0.00140 0.00000 0.09932 0.09937 5.03265 R13 5.27985 0.00053 0.00000 0.08381 0.08415 5.36400 R14 2.62500 0.00505 0.00000 0.00532 0.00542 2.63042 R15 2.08053 0.00159 0.00000 0.00490 0.00490 2.08542 R16 2.77713 0.01567 0.00000 0.05640 0.05629 2.83342 R17 2.64587 0.00028 0.00000 -0.00249 -0.00216 2.64371 R18 2.07739 0.00032 0.00000 0.00015 0.00015 2.07755 R19 2.62626 0.00417 0.00000 0.00287 0.00308 2.62933 R20 2.07880 -0.00054 0.00000 -0.00265 -0.00265 2.07615 R21 2.08174 0.00090 0.00000 0.00174 0.00174 2.08349 R22 2.79705 0.00913 0.00000 0.02319 0.02283 2.81988 R23 2.12234 0.00168 0.00000 0.00272 0.00254 2.12488 R24 2.12765 0.00144 0.00000 0.00441 0.00441 2.13206 R25 2.88327 -0.00278 0.00000 -0.00945 -0.00953 2.87373 R26 2.12419 0.00030 0.00000 -0.00133 -0.00121 2.12298 R27 2.12662 0.00131 0.00000 0.00494 0.00494 2.13156 A1 1.89074 -0.00297 0.00000 -0.01156 -0.01158 1.87917 A2 2.20076 -0.00030 0.00000 -0.00573 -0.00583 2.19492 A3 2.10201 0.00104 0.00000 0.00324 0.00331 2.10532 A4 1.57137 0.00030 0.00000 0.00042 0.00065 1.57202 A5 1.87747 -0.00081 0.00000 -0.00793 -0.00806 1.86941 A6 1.86222 0.00048 0.00000 0.00690 0.00664 1.86886 A7 1.71542 -0.00057 0.00000 0.01645 0.01627 1.73169 A8 2.20319 -0.00042 0.00000 -0.01095 -0.01101 2.19218 A9 1.86323 -0.00038 0.00000 0.00122 0.00144 1.86467 A10 1.88393 0.00057 0.00000 -0.00323 -0.00346 1.88047 A11 2.09264 0.00113 0.00000 0.00939 0.00936 2.10200 A12 1.54016 -0.00068 0.00000 0.01415 0.01449 1.55465 A13 1.77427 -0.00039 0.00000 -0.01157 -0.01195 1.76232 A14 1.90006 0.00168 0.00000 0.00587 0.00563 1.90568 A15 2.02835 -0.00195 0.00000 -0.00668 -0.00637 2.02198 A16 2.35458 0.00027 0.00000 0.00124 0.00094 2.35552 A17 1.89290 0.00247 0.00000 0.01223 0.01206 1.90497 A18 2.03394 -0.00190 0.00000 -0.00950 -0.01012 2.02381 A19 2.35625 -0.00056 0.00000 -0.00310 -0.00264 2.35360 A20 1.20422 0.00007 0.00000 -0.05268 -0.05325 1.15097 A21 1.03732 0.00092 0.00000 0.01304 0.01222 1.04954 A22 1.63402 0.00033 0.00000 -0.00564 -0.00518 1.62884 A23 1.70776 0.00005 0.00000 -0.00208 -0.00217 1.70559 A24 1.72930 -0.00130 0.00000 0.00029 -0.00038 1.72892 A25 2.10611 -0.00043 0.00000 -0.00620 -0.00619 2.09992 A26 2.08296 0.00049 0.00000 0.00551 0.00542 2.08838 A27 2.02151 0.00029 0.00000 0.00367 0.00381 2.02532 A28 2.06431 -0.00114 0.00000 -0.00350 -0.00367 2.06064 A29 2.10694 0.00088 0.00000 0.00196 0.00204 2.10898 A30 2.09868 0.00029 0.00000 0.00254 0.00260 2.10128 A31 2.06125 0.00087 0.00000 0.00376 0.00347 2.06472 A32 2.10385 -0.00075 0.00000 -0.00378 -0.00400 2.09985 A33 2.11196 -0.00029 0.00000 -0.00419 -0.00440 2.10756 A34 1.59194 -0.00009 0.00000 0.00803 0.00845 1.60039 A35 1.69834 0.00034 0.00000 -0.01041 -0.01022 1.68812 A36 1.74066 -0.00031 0.00000 0.00737 0.00664 1.74729 A37 2.10948 -0.00041 0.00000 -0.00349 -0.00339 2.10609 A38 2.09690 0.00134 0.00000 -0.00051 -0.00055 2.09635 A39 2.01997 -0.00089 0.00000 0.00207 0.00204 2.02201 A40 1.92829 0.00000 0.00000 0.00245 0.00225 1.93054 A41 1.86565 0.00114 0.00000 0.01045 0.01070 1.87635 A42 1.97814 -0.00082 0.00000 0.00033 0.00005 1.97820 A43 1.84369 0.00020 0.00000 -0.00085 -0.00066 1.84303 A44 1.93304 0.00031 0.00000 -0.00267 -0.00265 1.93039 A45 1.90880 -0.00075 0.00000 -0.00954 -0.00954 1.89926 A46 2.20818 0.00089 0.00000 0.00101 -0.00016 2.20802 A47 1.99073 -0.00042 0.00000 -0.00690 -0.00718 1.98355 A48 1.92353 0.00035 0.00000 0.00860 0.00809 1.93162 A49 1.86851 0.00056 0.00000 0.00188 0.00197 1.87048 A50 1.92789 -0.00053 0.00000 -0.00056 -0.00006 1.92783 A51 1.89570 0.00013 0.00000 -0.00144 -0.00135 1.89435 A52 1.85102 -0.00002 0.00000 -0.00132 -0.00121 1.84981 A53 2.16010 0.00076 0.00000 -0.00620 -0.00778 2.15233 D1 -0.00011 0.00038 0.00000 -0.02511 -0.02487 -0.02498 D2 -3.12358 0.00010 0.00000 -0.04530 -0.04477 3.11483 D3 0.01550 -0.00016 0.00000 0.02372 0.02354 0.03904 D4 -3.11339 -0.00043 0.00000 0.04782 0.04739 -3.06600 D5 0.07160 -0.00054 0.00000 -0.02679 -0.02671 0.04489 D6 2.68955 0.00046 0.00000 -0.02377 -0.02346 2.66609 D7 -1.69785 0.00010 0.00000 -0.03774 -0.03783 -1.73568 D8 -2.59318 -0.00066 0.00000 -0.00521 -0.00550 -2.59868 D9 0.02478 0.00034 0.00000 -0.00219 -0.00225 0.02253 D10 1.92056 -0.00002 0.00000 -0.01616 -0.01663 1.90394 D11 1.86362 0.00011 0.00000 -0.02332 -0.02322 1.84040 D12 -1.80161 0.00111 0.00000 -0.02030 -0.01997 -1.82158 D13 0.09418 0.00074 0.00000 -0.03427 -0.03435 0.05983 D14 -2.72258 0.00009 0.00000 0.00947 0.00940 -2.71319 D15 0.40294 0.00044 0.00000 -0.02105 -0.02089 0.38204 D16 -0.02563 -0.00019 0.00000 -0.01334 -0.01325 -0.03889 D17 3.09988 0.00015 0.00000 -0.04386 -0.04354 3.05635 D18 1.90345 -0.00012 0.00000 -0.00157 -0.00194 1.90152 D19 -1.25421 0.00023 0.00000 -0.03209 -0.03222 -1.28644 D20 1.11105 -0.00028 0.00000 0.02877 0.02890 1.13995 D21 -1.00664 0.00012 0.00000 0.03206 0.03206 -0.97458 D22 -3.06239 0.00103 0.00000 0.03089 0.03108 -3.03131 D23 -1.12241 -0.00019 0.00000 0.03312 0.03333 -1.08909 D24 3.04308 0.00021 0.00000 0.03642 0.03648 3.07957 D25 0.98734 0.00112 0.00000 0.03525 0.03551 1.02285 D26 -3.06382 0.00077 0.00000 0.03357 0.03390 -3.02992 D27 1.10168 0.00117 0.00000 0.03686 0.03706 1.13873 D28 -0.95407 0.00208 0.00000 0.03569 0.03608 -0.91799 D29 -0.01593 -0.00050 0.00000 0.01656 0.01660 0.00066 D30 3.10271 -0.00018 0.00000 0.04204 0.04182 -3.13866 D31 2.64173 -0.00009 0.00000 0.01225 0.01249 2.65422 D32 -0.52281 0.00023 0.00000 0.03773 0.03772 -0.48510 D33 -1.98800 -0.00083 0.00000 0.02449 0.02482 -1.96318 D34 1.13064 -0.00051 0.00000 0.04997 0.05005 1.18068 D35 0.94957 -0.00024 0.00000 0.03349 0.03343 0.98300 D36 3.07272 -0.00061 0.00000 0.02569 0.02575 3.09847 D37 -1.15339 -0.00060 0.00000 0.02905 0.02908 -1.12431 D38 -1.27938 0.00034 0.00000 0.04046 0.04038 -1.23900 D39 0.84377 -0.00002 0.00000 0.03266 0.03270 0.87647 D40 2.90084 -0.00001 0.00000 0.03602 0.03603 2.93687 D41 2.90607 -0.00063 0.00000 0.02869 0.02871 2.93478 D42 -1.25397 -0.00100 0.00000 0.02088 0.02104 -1.23294 D43 0.80310 -0.00099 0.00000 0.02424 0.02436 0.82746 D44 1.61932 -0.00129 0.00000 -0.04073 -0.04121 1.57812 D45 -1.49806 -0.00167 0.00000 -0.06773 -0.06780 -1.56586 D46 -1.46621 0.00077 0.00000 -0.03726 -0.03723 -1.50343 D47 1.69243 0.00037 0.00000 -0.00505 -0.00556 1.68687 D48 0.72335 0.00002 0.00000 0.07918 0.07870 0.80205 D49 -1.00720 0.00003 0.00000 0.08796 0.08751 -0.91969 D50 -1.16317 -0.00015 0.00000 -0.02085 -0.02040 -1.18357 D51 1.80461 0.00007 0.00000 -0.01408 -0.01377 1.79084 D52 -2.93185 -0.00033 0.00000 -0.01377 -0.01358 -2.94544 D53 0.03592 -0.00011 0.00000 -0.00700 -0.00695 0.02897 D54 0.62640 -0.00137 0.00000 -0.02280 -0.02290 0.60350 D55 -2.68901 -0.00115 0.00000 -0.01603 -0.01627 -2.70528 D56 -1.06826 0.00048 0.00000 0.03335 0.03411 -1.03414 D57 -3.06604 -0.00038 0.00000 0.02738 0.02781 -3.03823 D58 1.11292 0.00027 0.00000 0.03197 0.03240 1.14532 D59 -2.80306 0.00074 0.00000 0.03840 0.03907 -2.76399 D60 1.48235 -0.00012 0.00000 0.03244 0.03276 1.51511 D61 -0.62188 0.00053 0.00000 0.03703 0.03735 -0.58452 D62 0.73560 -0.00008 0.00000 0.03214 0.03249 0.76809 D63 -1.26218 -0.00094 0.00000 0.02618 0.02618 -1.23599 D64 2.91678 -0.00029 0.00000 0.03076 0.03077 2.94756 D65 -0.02553 0.00096 0.00000 0.01686 0.01679 -0.00874 D66 2.99852 -0.00064 0.00000 -0.02363 -0.02371 2.97482 D67 -2.99415 0.00069 0.00000 0.01017 0.01024 -2.98391 D68 0.02990 -0.00092 0.00000 -0.03031 -0.03026 -0.00036 D69 1.23394 -0.00147 0.00000 -0.02160 -0.02198 1.21196 D70 2.96629 -0.00118 0.00000 -0.02932 -0.02922 2.93707 D71 -0.54618 -0.00124 0.00000 -0.03492 -0.03470 -0.58089 D72 -1.78954 0.00018 0.00000 0.01905 0.01868 -1.77087 D73 -0.05719 0.00046 0.00000 0.01133 0.01143 -0.04576 D74 2.71352 0.00040 0.00000 0.00573 0.00595 2.71947 D75 -1.19415 0.00014 0.00000 0.03279 0.03273 -1.16141 D76 0.98595 -0.00061 0.00000 0.03368 0.03364 1.01959 D77 2.99155 -0.00015 0.00000 0.03753 0.03746 3.02901 D78 0.50137 0.00017 0.00000 0.04663 0.04664 0.54801 D79 2.68147 -0.00057 0.00000 0.04752 0.04754 2.72901 D80 -1.59612 -0.00011 0.00000 0.05138 0.05136 -1.54475 D81 -2.99286 0.00018 0.00000 0.04019 0.04032 -2.95253 D82 -0.81276 -0.00057 0.00000 0.04108 0.04123 -0.77153 D83 1.19284 -0.00011 0.00000 0.04494 0.04505 1.23789 D84 0.52594 -0.00121 0.00000 -0.08036 -0.08022 0.44572 D85 2.53755 0.00023 0.00000 -0.06738 -0.06691 2.47065 D86 -1.68066 -0.00038 0.00000 -0.08062 -0.07999 -1.76065 D87 0.06768 -0.00022 0.00000 -0.04744 -0.04726 0.02042 D88 -2.11009 0.00006 0.00000 -0.05320 -0.05252 -2.16261 D89 2.14985 0.00031 0.00000 -0.05046 -0.05025 2.09960 D90 2.24630 -0.00060 0.00000 -0.04605 -0.04633 2.19997 D91 0.06852 -0.00032 0.00000 -0.05181 -0.05159 0.01693 D92 -1.95472 -0.00008 0.00000 -0.04907 -0.04932 -2.00404 D93 -2.01193 -0.00063 0.00000 -0.05428 -0.05423 -2.06616 D94 2.09348 -0.00035 0.00000 -0.06004 -0.05949 2.03399 D95 0.07024 -0.00010 0.00000 -0.05730 -0.05722 0.01302 D96 -0.27017 0.00046 0.00000 -0.08070 -0.08074 -0.35092 D97 1.94543 -0.00023 0.00000 -0.08369 -0.08410 1.86133 D98 -2.28681 -0.00036 0.00000 -0.08645 -0.08642 -2.37323 Item Value Threshold Converged? Maximum Force 0.015671 0.000450 NO RMS Force 0.001893 0.000300 NO Maximum Displacement 0.132370 0.001800 NO RMS Displacement 0.031898 0.001200 NO Predicted change in Energy=-1.531182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.048437 0.105885 0.351111 2 6 0 0.238644 0.719830 -1.044630 3 1 0 -0.159140 1.336339 -1.854733 4 6 0 0.295025 -0.684485 -1.032883 5 1 0 -0.015773 -1.340546 -1.849777 6 6 0 1.440726 -1.064700 -0.149817 7 6 0 1.364901 1.211630 -0.197467 8 8 0 1.939225 -2.119640 0.210839 9 8 0 1.822012 2.310621 0.073859 10 6 0 -1.391563 -1.406858 0.141886 11 6 0 -2.328171 -0.741114 -0.643669 12 6 0 -2.346752 0.657155 -0.602806 13 6 0 -1.437060 1.304965 0.227104 14 1 0 -1.216268 -2.487646 0.004004 15 1 0 -2.924380 -1.283714 -1.391184 16 1 0 -2.957555 1.224739 -1.318213 17 1 0 -1.282822 2.393990 0.150846 18 6 0 -1.008042 -0.842850 1.477159 19 1 0 -0.006790 -1.238804 1.801311 20 1 0 -1.747863 -1.231725 2.235023 21 6 0 -1.020121 0.677342 1.515108 22 1 0 -0.019554 1.069900 1.842010 23 1 0 -1.756671 1.010602 2.301717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366511 0.000000 3 H 3.354573 1.092969 0.000000 4 C 2.369510 1.405496 2.228324 0.000000 5 H 3.346197 2.226688 2.680726 1.092853 0.000000 6 C 1.410854 2.330288 3.351313 1.495661 2.255515 7 C 1.410968 1.492651 2.254946 2.331910 3.339160 8 O 2.232613 3.539883 4.540210 2.511953 2.945360 9 O 2.233607 2.507726 2.931494 3.539383 4.517616 10 C 3.763744 2.930563 3.609776 2.178643 2.421552 11 C 4.567460 2.980548 3.238392 2.652518 2.676041 12 C 4.531175 2.623626 2.610414 2.993986 3.313489 13 C 3.688070 2.183501 2.442972 2.923285 3.651331 14 H 4.183920 3.674821 4.381242 2.571096 2.488680 15 H 5.449356 3.760187 3.837461 3.294241 2.945086 16 H 5.394297 3.247379 2.851568 3.782305 3.939204 17 H 4.046334 2.558678 2.530541 3.656204 4.422066 18 C 3.392661 3.218015 4.070750 2.832557 3.507250 19 H 2.852232 3.463505 4.474509 2.903622 3.652516 20 H 4.444122 4.302430 5.083807 3.892566 4.438194 21 C 3.331291 2.852816 3.539971 3.174341 4.050067 22 H 2.725563 2.919230 3.708960 3.382578 4.409031 23 H 4.370609 3.906900 4.464783 4.266419 5.078733 6 7 8 9 10 6 C 0.000000 7 C 2.278091 0.000000 8 O 1.221258 3.404984 0.000000 9 O 3.404145 1.220799 4.433928 0.000000 10 C 2.867756 3.817032 3.406899 4.914402 0.000000 11 C 3.814863 4.201320 4.565214 5.201150 1.391957 12 C 4.185090 3.774667 5.171287 4.535463 2.393136 13 C 3.746870 2.835482 4.809104 3.414144 2.713543 14 H 3.017955 4.515270 3.183606 5.679736 1.103559 15 H 4.543469 5.103884 5.188439 6.131381 2.171403 16 H 5.094267 4.465408 6.123833 5.095221 3.392569 17 H 4.412556 2.920571 5.545993 3.106908 3.802414 18 C 2.948344 3.557544 3.452556 4.463501 1.499383 19 H 2.435675 3.446923 2.663164 4.350521 2.167841 20 H 3.985280 4.645029 4.298875 5.473834 2.130456 21 C 3.444191 2.984411 4.275740 3.580855 2.523411 22 H 3.264400 2.469063 4.082976 2.838506 3.302599 23 H 4.532134 4.003817 5.275398 4.411392 3.262252 11 12 13 14 15 11 C 0.000000 12 C 1.398990 0.000000 13 C 2.395573 1.391384 0.000000 14 H 2.169373 3.396467 3.805578 0.000000 15 H 1.099389 2.173054 3.395915 2.512697 0.000000 16 H 2.171570 1.098653 2.169412 4.308381 2.509733 17 H 3.398954 2.171758 1.102533 4.884298 4.312548 18 C 2.500200 2.892821 2.521865 2.217859 3.477657 19 H 3.407995 3.853552 3.315805 2.500551 4.325086 20 H 2.977301 3.461186 3.250097 2.614838 3.812646 21 C 2.895399 2.499184 1.492214 3.512700 3.989797 22 H 3.845528 3.400490 2.161596 4.179297 4.942777 23 H 3.474251 2.984857 2.119627 4.220102 4.501660 16 17 18 19 20 16 H 0.000000 17 H 2.515952 0.000000 18 C 3.986180 3.508809 0.000000 19 H 4.950504 4.189211 1.124438 0.000000 20 H 4.485872 4.207833 1.128236 1.794294 0.000000 21 C 3.475774 2.208416 1.520713 2.186405 2.166200 22 H 4.317735 2.491806 2.183766 2.309098 2.904993 23 H 3.819930 2.600873 2.162319 2.893496 2.243335 21 22 23 21 C 0.000000 22 H 1.123432 0.000000 23 H 1.127972 1.797894 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 8 0 -2.079602 0.058701 0.294122 2 6 0 -0.316828 -0.730705 -1.073298 3 1 0 0.037117 -1.402784 -1.859182 4 6 0 -0.275180 0.673607 -1.113190 5 1 0 0.080702 1.275954 -1.952746 6 6 0 -1.391704 1.164906 -0.247742 7 6 0 -1.474738 -1.111386 -0.211710 8 8 0 -1.815498 2.264549 0.072655 9 8 0 -2.007382 -2.165149 0.098490 10 6 0 1.457509 1.319434 0.038843 11 6 0 2.345532 0.561643 -0.719254 12 6 0 2.266591 -0.832076 -0.627110 13 6 0 1.313845 -1.384002 0.223538 14 1 0 1.357999 2.404007 -0.139037 15 1 0 2.978212 1.033550 -1.484550 16 1 0 2.836435 -1.466739 -1.319583 17 1 0 1.084078 -2.461703 0.186839 18 6 0 1.035431 0.832973 1.392858 19 1 0 0.064174 1.309357 1.699580 20 1 0 1.800462 1.196963 2.137945 21 6 0 0.941504 -0.681943 1.486542 22 1 0 -0.084035 -0.991568 1.824920 23 1 0 1.652930 -1.036560 2.286818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196393 0.8698951 0.6698332 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 469.6339608883 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.011063 -0.000333 -0.013015 Ang= -1.96 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) = -0.499460780492E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003443925 -0.000207162 -0.002760917 2 6 0.004851838 0.000973659 0.001181362 3 1 0.000108906 0.000567226 0.000999565 4 6 0.006107266 -0.000987999 0.000987464 5 1 -0.000514586 -0.000817463 0.001143580 6 6 -0.002196442 -0.000414796 -0.000104929 7 6 -0.000084723 -0.000506873 -0.001854392 8 8 -0.001364871 0.001615239 -0.001228253 9 8 -0.002040141 -0.000911188 0.000795133 10 6 0.000242664 0.000815743 0.007742681 11 6 0.001497306 -0.000405431 0.000841462 12 6 -0.000679731 0.000447769 0.001777715 13 6 0.000758768 -0.000022208 0.001882749 14 1 0.000308177 0.001352080 0.000747124 15 1 0.000259054 0.000160309 -0.000310531 16 1 -0.000111710 0.000260661 -0.000704367 17 1 -0.000652091 -0.000179565 0.000386635 18 6 -0.001958711 -0.003686706 -0.005080579 19 1 -0.000096722 0.000802558 -0.001666680 20 1 0.000167143 -0.000120537 -0.001729477 21 6 -0.002094800 0.001043796 -0.000911989 22 1 0.000534229 -0.000350327 -0.001425576 23 1 0.000403102 0.000571216 -0.000707778 ------------------------------------------------------------------- Cartesian Forces: Max 0.007742681 RMS 0.001878867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007875299 RMS 0.001003075 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 20 21 29 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 --- -0.08127 -0.00525 0.00347 0.00517 0.00711 Eigenvalues --- 0.01324 0.01419 0.01786 0.01883 0.02100 Eigenvalues --- 0.02393 0.02693 0.02713 0.03162 0.03514 Eigenvalues --- 0.03590 0.03670 0.03706 0.04760 0.05209 Eigenvalues --- 0.05450 0.06616 0.06835 0.06927 0.07296 Eigenvalues --- 0.07362 0.08205 0.08298 0.09430 0.09839 Eigenvalues --- 0.10397 0.11792 0.12341 0.14403 0.15709 Eigenvalues --- 0.16132 0.18242 0.18602 0.19107 0.21103 Eigenvalues --- 0.23677 0.26821 0.27692 0.29595 0.29983 Eigenvalues --- 0.31902 0.32892 0.33045 0.35294 0.35826 Eigenvalues --- 0.35886 0.36011 0.36053 0.36296 0.36684 Eigenvalues --- 0.37074 0.38437 0.45334 0.53850 0.56769 Eigenvalues --- 0.64390 1.01546 1.039091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D15 D8 1 0.49900 0.48178 0.16622 -0.15648 -0.15542 D55 D71 R17 D6 D31 1 -0.15098 0.14593 0.14348 0.14279 0.13523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04236 -0.00289 0.00222 -0.08127 2 R2 0.04077 -0.00534 0.00113 -0.00525 3 R3 -0.00312 -0.00395 -0.00043 0.00347 4 R4 0.02978 -0.10490 -0.00102 0.00517 5 R5 0.00538 -0.01946 0.00018 0.00711 6 R6 -0.35321 0.48178 -0.00092 0.01324 7 R7 -0.00309 -0.00461 0.00030 0.01419 8 R8 0.00689 -0.02000 -0.00052 0.01786 9 R9 -0.38378 0.49900 0.00087 0.01883 10 R10 -0.00499 -0.00539 0.00051 0.02100 11 R11 -0.00168 -0.00545 0.00038 0.02393 12 R12 0.29638 -0.00990 -0.00078 0.02693 13 R13 0.21804 0.06529 -0.00055 0.02713 14 R14 0.04549 -0.07671 0.00010 0.03162 15 R15 -0.00615 -0.00207 -0.00023 0.03514 16 R16 0.01086 -0.00624 0.00088 0.03590 17 R17 -0.22964 0.14348 -0.00002 0.03670 18 R18 -0.00728 0.00893 0.00046 0.03706 19 R19 0.04688 -0.07248 0.00074 0.04760 20 R20 -0.00709 0.00910 -0.00028 0.05209 21 R21 -0.00589 -0.00299 -0.00035 0.05450 22 R22 0.01904 0.00010 0.00011 0.06616 23 R23 -0.01379 0.00696 0.00025 0.06835 24 R24 -0.01212 0.01416 0.00042 0.06927 25 R25 -0.15028 0.08900 -0.00033 0.07296 26 R26 -0.01489 0.00975 -0.00116 0.07362 27 R27 -0.01205 0.01497 0.00089 0.08205 28 A1 0.04671 -0.01261 -0.00008 0.08298 29 A2 0.02258 0.05540 -0.00050 0.09430 30 A3 -0.10906 0.00348 0.00072 0.09839 31 A4 0.01216 -0.09352 -0.00053 0.10397 32 A5 0.02125 0.01705 0.00076 0.11792 33 A6 0.04148 -0.00412 0.00006 0.12341 34 A7 0.07026 -0.05108 -0.00012 0.14403 35 A8 0.01837 0.05265 0.00007 0.15709 36 A9 0.01849 0.01640 0.00047 0.16132 37 A10 0.00901 0.00426 -0.00038 0.18242 38 A11 -0.10289 0.00700 0.00015 0.18602 39 A12 0.03172 -0.10196 -0.00030 0.19107 40 A13 0.07874 -0.04301 -0.00180 0.21103 41 A14 -0.04492 -0.00980 0.00287 0.23677 42 A15 0.05601 -0.01648 -0.00231 0.26821 43 A16 -0.01096 0.02631 0.00119 0.27692 44 A17 -0.04665 -0.00921 -0.00003 0.29595 45 A18 0.05914 -0.01605 -0.00094 0.29983 46 A19 -0.00962 0.02424 -0.00866 0.31902 47 A20 -0.07881 0.05716 -0.00251 0.32892 48 A21 -0.04499 0.03767 -0.00146 0.33045 49 A22 0.03585 -0.06975 0.00093 0.35294 50 A23 0.03452 -0.03174 -0.00052 0.35826 51 A24 0.02610 -0.05702 0.00022 0.35886 52 A25 0.04435 0.03027 -0.00019 0.36011 53 A26 -0.11517 0.02509 0.00135 0.36053 54 A27 0.03234 0.00760 -0.00046 0.36296 55 A28 0.04114 0.02517 -0.00107 0.36684 56 A29 -0.01641 -0.00097 -0.00058 0.37074 57 A30 -0.02246 -0.02803 0.00209 0.38437 58 A31 0.04170 0.02549 0.00546 0.45334 59 A32 -0.02252 -0.02742 -0.00258 0.53850 60 A33 -0.01726 -0.00058 -0.00008 0.56769 61 A34 0.02605 -0.07240 -0.00277 0.64390 62 A35 0.06520 -0.04752 -0.00022 1.01546 63 A36 0.01069 -0.04685 -0.00243 1.03909 64 A37 0.04717 0.02579 0.000001000.00000 65 A38 -0.11975 0.02423 0.000001000.00000 66 A39 0.03561 0.01107 0.000001000.00000 67 A40 0.00039 -0.00297 0.000001000.00000 68 A41 -0.00220 -0.02445 0.000001000.00000 69 A42 0.02727 0.02304 0.000001000.00000 70 A43 0.00583 -0.00457 0.000001000.00000 71 A44 -0.03249 0.00537 0.000001000.00000 72 A45 0.00071 0.00072 0.000001000.00000 73 A46 -0.07587 0.05219 0.000001000.00000 74 A47 0.02845 0.01723 0.000001000.00000 75 A48 0.00354 -0.00089 0.000001000.00000 76 A49 -0.00275 -0.01875 0.000001000.00000 77 A50 -0.03662 0.00948 0.000001000.00000 78 A51 0.00188 -0.00226 0.000001000.00000 79 A52 0.00517 -0.00759 0.000001000.00000 80 A53 -0.08121 0.03216 0.000001000.00000 81 D1 -0.13981 0.03912 0.000001000.00000 82 D2 -0.07915 0.05295 0.000001000.00000 83 D3 0.13804 -0.04577 0.000001000.00000 84 D4 0.07302 -0.02317 0.000001000.00000 85 D5 -0.00775 -0.00290 0.000001000.00000 86 D6 -0.16650 0.14279 0.000001000.00000 87 D7 -0.06564 0.10304 0.000001000.00000 88 D8 0.15701 -0.15542 0.000001000.00000 89 D9 -0.00173 -0.00973 0.000001000.00000 90 D10 0.09912 -0.04948 0.000001000.00000 91 D11 0.05272 -0.10333 0.000001000.00000 92 D12 -0.10602 0.04236 0.000001000.00000 93 D13 -0.00517 0.00261 0.000001000.00000 94 D14 0.02917 -0.12633 0.000001000.00000 95 D15 0.11344 -0.15648 0.000001000.00000 96 D16 -0.08294 0.03429 0.000001000.00000 97 D17 0.00133 0.00413 0.000001000.00000 98 D18 -0.00402 0.01473 0.000001000.00000 99 D19 0.08025 -0.01542 0.000001000.00000 100 D20 0.11015 0.01553 0.000001000.00000 101 D21 0.05144 0.00571 0.000001000.00000 102 D22 -0.00528 0.01738 0.000001000.00000 103 D23 0.07126 -0.00653 0.000001000.00000 104 D24 0.01255 -0.01635 0.000001000.00000 105 D25 -0.04416 -0.00468 0.000001000.00000 106 D26 0.00843 -0.00380 0.000001000.00000 107 D27 -0.05029 -0.01361 0.000001000.00000 108 D28 -0.10700 -0.00194 0.000001000.00000 109 D29 0.08744 -0.01755 0.000001000.00000 110 D30 0.01020 -0.03506 0.000001000.00000 111 D31 -0.02054 0.13523 0.000001000.00000 112 D32 -0.09778 0.11773 0.000001000.00000 113 D33 0.03923 -0.01017 0.000001000.00000 114 D34 -0.03801 -0.02768 0.000001000.00000 115 D35 -0.05285 -0.00586 0.000001000.00000 116 D36 0.00452 0.00675 0.000001000.00000 117 D37 0.05313 -0.00698 0.000001000.00000 118 D38 -0.08695 -0.02356 0.000001000.00000 119 D39 -0.02958 -0.01096 0.000001000.00000 120 D40 0.01903 -0.02468 0.000001000.00000 121 D41 0.00383 -0.00451 0.000001000.00000 122 D42 0.06120 0.00810 0.000001000.00000 123 D43 0.10981 -0.00563 0.000001000.00000 124 D44 -0.04731 -0.00417 0.000001000.00000 125 D45 0.03365 0.01421 0.000001000.00000 126 D46 0.01720 -0.00389 0.000001000.00000 127 D47 -0.06916 0.02757 0.000001000.00000 128 D48 0.08550 -0.01805 0.000001000.00000 129 D49 -0.05090 0.01346 0.000001000.00000 130 D50 0.04439 -0.01910 0.000001000.00000 131 D51 0.05768 -0.04760 0.000001000.00000 132 D52 -0.02543 0.05519 0.000001000.00000 133 D53 -0.01214 0.02669 0.000001000.00000 134 D54 0.07491 -0.12248 0.000001000.00000 135 D55 0.08820 -0.15098 0.000001000.00000 136 D56 -0.01284 0.00224 0.000001000.00000 137 D57 -0.01874 0.02293 0.000001000.00000 138 D58 -0.03496 0.02453 0.000001000.00000 139 D59 -0.04168 0.11242 0.000001000.00000 140 D60 -0.04758 0.13311 0.000001000.00000 141 D61 -0.06380 0.13471 0.000001000.00000 142 D62 0.04987 -0.06283 0.000001000.00000 143 D63 0.04398 -0.04214 0.000001000.00000 144 D64 0.02776 -0.04054 0.000001000.00000 145 D65 0.00264 -0.01930 0.000001000.00000 146 D66 0.01479 -0.03700 0.000001000.00000 147 D67 -0.01116 0.00640 0.000001000.00000 148 D68 0.00099 -0.01130 0.000001000.00000 149 D69 -0.07161 0.05163 0.000001000.00000 150 D70 0.02613 -0.04456 0.000001000.00000 151 D71 -0.08042 0.14593 0.000001000.00000 152 D72 -0.08335 0.07192 0.000001000.00000 153 D73 0.01439 -0.02427 0.000001000.00000 154 D74 -0.09216 0.16622 0.000001000.00000 155 D75 0.06403 -0.01694 0.000001000.00000 156 D76 0.03983 0.00821 0.000001000.00000 157 D77 0.04625 -0.01180 0.000001000.00000 158 D78 0.07017 -0.12501 0.000001000.00000 159 D79 0.04596 -0.09987 0.000001000.00000 160 D80 0.05239 -0.11988 0.000001000.00000 161 D81 -0.02697 0.05956 0.000001000.00000 162 D82 -0.05118 0.08471 0.000001000.00000 163 D83 -0.04475 0.06470 0.000001000.00000 164 D84 -0.09245 0.07291 0.000001000.00000 165 D85 -0.09162 0.04013 0.000001000.00000 166 D86 -0.10407 0.04112 0.000001000.00000 167 D87 -0.00264 -0.01217 0.000001000.00000 168 D88 0.00011 -0.03169 0.000001000.00000 169 D89 0.01305 -0.02651 0.000001000.00000 170 D90 -0.00702 0.00561 0.000001000.00000 171 D91 -0.00428 -0.01392 0.000001000.00000 172 D92 0.00867 -0.00873 0.000001000.00000 173 D93 -0.01771 0.00351 0.000001000.00000 174 D94 -0.01496 -0.01601 0.000001000.00000 175 D95 -0.00201 -0.01083 0.000001000.00000 176 D96 0.04140 -0.06839 0.000001000.00000 177 D97 0.05371 -0.03948 0.000001000.00000 178 D98 0.03999 -0.04158 0.000001000.00000 RFO step: Lambda0=6.033284213D-05 Lambda=-5.52069200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05520588 RMS(Int)= 0.00291718 Iteration 2 RMS(Cart)= 0.00311197 RMS(Int)= 0.00118002 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00117998 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66613 -0.00185 0.00000 -0.00641 -0.00670 2.65942 R2 2.66634 -0.00187 0.00000 -0.00537 -0.00640 2.65995 R3 2.06541 -0.00046 0.00000 -0.00181 -0.00181 2.06360 R4 2.65600 0.00139 0.00000 0.01744 0.01694 2.67294 R5 2.82070 -0.00443 0.00000 -0.02594 -0.02561 2.79509 R6 4.12622 0.00144 0.00000 -0.00411 -0.00442 4.12180 R7 2.06519 -0.00022 0.00000 -0.00132 -0.00132 2.06388 R8 2.82639 -0.00556 0.00000 -0.03678 -0.03631 2.79008 R9 4.11704 0.00152 0.00000 -0.01455 -0.01530 4.10174 R10 2.30784 -0.00203 0.00000 -0.00331 -0.00450 2.30334 R11 2.30698 -0.00104 0.00000 -0.00124 -0.00099 2.30599 R12 5.03265 -0.00091 0.00000 -0.07263 -0.07055 4.96210 R13 5.36400 -0.00072 0.00000 -0.03359 -0.03430 5.32970 R14 2.63042 -0.00079 0.00000 0.00602 0.00646 2.63687 R15 2.08542 -0.00137 0.00000 -0.00572 -0.00572 2.07970 R16 2.83342 -0.00788 0.00000 -0.05965 -0.06101 2.77241 R17 2.64371 0.00033 0.00000 -0.01055 -0.00975 2.63396 R18 2.07755 -0.00001 0.00000 0.00019 0.00019 2.07773 R19 2.62933 -0.00094 0.00000 0.00587 0.00619 2.63552 R20 2.07615 0.00066 0.00000 0.00316 0.00316 2.07931 R21 2.08349 -0.00030 0.00000 -0.00030 -0.00030 2.08319 R22 2.81988 -0.00321 0.00000 -0.02000 -0.01992 2.79995 R23 2.12488 -0.00128 0.00000 -0.00335 -0.00229 2.12259 R24 2.13206 -0.00123 0.00000 -0.00940 -0.00940 2.12266 R25 2.87373 0.00077 0.00000 -0.00411 -0.00356 2.87017 R26 2.12298 -0.00045 0.00000 -0.00343 -0.00427 2.11871 R27 2.13156 -0.00059 0.00000 -0.00352 -0.00352 2.12804 A1 1.87917 0.00165 0.00000 0.01461 0.01486 1.89402 A2 2.19492 0.00072 0.00000 0.00715 0.00699 2.20192 A3 2.10532 -0.00048 0.00000 -0.01111 -0.01127 2.09405 A4 1.57202 -0.00043 0.00000 -0.01685 -0.01558 1.55644 A5 1.86941 0.00002 0.00000 -0.00080 -0.00034 1.86907 A6 1.86886 -0.00027 0.00000 0.00835 0.00701 1.87588 A7 1.73169 0.00019 0.00000 0.01997 0.01948 1.75118 A8 2.19218 0.00053 0.00000 0.00986 0.00994 2.20211 A9 1.86467 0.00039 0.00000 0.00628 0.00562 1.87029 A10 1.88047 -0.00045 0.00000 -0.01273 -0.01350 1.86697 A11 2.10200 -0.00070 0.00000 -0.00464 -0.00390 2.09810 A12 1.55465 0.00007 0.00000 0.01220 0.01258 1.56723 A13 1.76232 -0.00015 0.00000 -0.02506 -0.02559 1.73673 A14 1.90568 -0.00090 0.00000 -0.00958 -0.00944 1.89625 A15 2.02198 0.00102 0.00000 0.01861 0.01583 2.03781 A16 2.35552 -0.00012 0.00000 -0.00902 -0.00641 2.34911 A17 1.90497 -0.00116 0.00000 -0.01018 -0.01045 1.89452 A18 2.02381 0.00100 0.00000 0.01352 0.01336 2.03718 A19 2.35360 0.00017 0.00000 -0.00258 -0.00233 2.35128 A20 1.15097 0.00008 0.00000 -0.06623 -0.06832 1.08265 A21 1.04954 0.00035 0.00000 0.06520 0.06328 1.11282 A22 1.62884 -0.00016 0.00000 -0.01052 -0.00925 1.61959 A23 1.70559 -0.00046 0.00000 0.00507 0.00564 1.71123 A24 1.72892 0.00067 0.00000 0.00008 -0.00210 1.72682 A25 2.09992 0.00040 0.00000 0.00367 0.00392 2.10384 A26 2.08838 -0.00036 0.00000 0.01282 0.01277 2.10115 A27 2.02532 -0.00005 0.00000 -0.01405 -0.01412 2.01121 A28 2.06064 0.00060 0.00000 0.00587 0.00528 2.06592 A29 2.10898 -0.00016 0.00000 0.00111 0.00135 2.11033 A30 2.10128 -0.00042 0.00000 -0.00457 -0.00431 2.09696 A31 2.06472 -0.00068 0.00000 -0.01127 -0.01209 2.05263 A32 2.09985 0.00030 0.00000 -0.00023 -0.00003 2.09982 A33 2.10756 0.00034 0.00000 0.00698 0.00712 2.11467 A34 1.60039 0.00041 0.00000 0.02319 0.02484 1.62523 A35 1.68812 -0.00004 0.00000 0.00844 0.00843 1.69654 A36 1.74729 -0.00006 0.00000 0.01464 0.01259 1.75988 A37 2.10609 0.00021 0.00000 0.00334 0.00295 2.10903 A38 2.09635 -0.00088 0.00000 -0.02435 -0.02517 2.07118 A39 2.02201 0.00054 0.00000 0.00405 0.00426 2.02627 A40 1.93054 -0.00051 0.00000 -0.00524 -0.00848 1.92205 A41 1.87635 -0.00079 0.00000 -0.00624 -0.00530 1.87105 A42 1.97820 0.00099 0.00000 0.00921 0.00754 1.98574 A43 1.84303 0.00057 0.00000 0.01162 0.01190 1.85493 A44 1.93039 -0.00040 0.00000 -0.02084 -0.01690 1.91348 A45 1.89926 0.00011 0.00000 0.01261 0.01235 1.91161 A46 2.20802 -0.00005 0.00000 0.03902 0.03129 2.23931 A47 1.98355 0.00016 0.00000 -0.00098 -0.00341 1.98014 A48 1.93162 -0.00024 0.00000 -0.00428 -0.00511 1.92651 A49 1.87048 -0.00040 0.00000 -0.00507 -0.00341 1.86706 A50 1.92783 -0.00015 0.00000 -0.01329 -0.01124 1.91659 A51 1.89435 0.00043 0.00000 0.01282 0.01277 1.90712 A52 1.84981 0.00022 0.00000 0.01262 0.01220 1.86201 A53 2.15233 -0.00028 0.00000 -0.01195 -0.01338 2.13895 D1 -0.02498 0.00009 0.00000 -0.00344 -0.00292 -0.02790 D2 3.11483 -0.00005 0.00000 0.00312 0.00414 3.11897 D3 0.03904 -0.00020 0.00000 -0.00422 -0.00437 0.03467 D4 -3.06600 -0.00048 0.00000 -0.02123 -0.02223 -3.08823 D5 0.04489 -0.00002 0.00000 -0.04594 -0.04629 -0.00140 D6 2.66609 0.00018 0.00000 -0.02561 -0.02471 2.64139 D7 -1.73568 -0.00001 0.00000 -0.05659 -0.05677 -1.79245 D8 -2.59868 -0.00036 0.00000 -0.03257 -0.03322 -2.63189 D9 0.02253 -0.00016 0.00000 -0.01223 -0.01164 0.01089 D10 1.90394 -0.00035 0.00000 -0.04322 -0.04370 1.86024 D11 1.84040 -0.00048 0.00000 -0.05804 -0.05789 1.78251 D12 -1.82158 -0.00028 0.00000 -0.03770 -0.03631 -1.85789 D13 0.05983 -0.00047 0.00000 -0.06869 -0.06837 -0.00854 D14 -2.71319 -0.00044 0.00000 0.01761 0.01677 -2.69642 D15 0.38204 -0.00007 0.00000 0.03961 0.03963 0.42168 D16 -0.03889 0.00028 0.00000 0.01112 0.01066 -0.02823 D17 3.05635 0.00065 0.00000 0.03312 0.03352 3.08987 D18 1.90152 0.00007 0.00000 0.02781 0.02598 1.92750 D19 -1.28644 0.00043 0.00000 0.04981 0.04885 -1.23759 D20 1.13995 0.00054 0.00000 0.05960 0.05981 1.19975 D21 -0.97458 0.00027 0.00000 0.05172 0.05158 -0.92300 D22 -3.03131 -0.00027 0.00000 0.04194 0.04183 -2.98948 D23 -1.08909 0.00001 0.00000 0.05648 0.05673 -1.03236 D24 3.07957 -0.00027 0.00000 0.04860 0.04850 3.12807 D25 1.02285 -0.00081 0.00000 0.03882 0.03875 1.06159 D26 -3.02992 -0.00001 0.00000 0.04706 0.04711 -2.98281 D27 1.13873 -0.00028 0.00000 0.03918 0.03888 1.17761 D28 -0.91799 -0.00083 0.00000 0.02940 0.02913 -0.88886 D29 0.00066 0.00006 0.00000 0.01016 0.00934 0.01000 D30 -3.13866 0.00024 0.00000 0.00177 0.00045 -3.13821 D31 2.65422 0.00066 0.00000 0.03419 0.03411 2.68833 D32 -0.48510 0.00084 0.00000 0.02581 0.02521 -0.45988 D33 -1.96318 0.00048 0.00000 0.03225 0.03259 -1.93059 D34 1.18068 0.00066 0.00000 0.02386 0.02370 1.20438 D35 0.98300 0.00018 0.00000 0.06107 0.06040 1.04340 D36 3.09847 0.00049 0.00000 0.06354 0.06343 -3.12129 D37 -1.12431 0.00048 0.00000 0.05022 0.04965 -1.07466 D38 -1.23900 -0.00032 0.00000 0.04858 0.04796 -1.19104 D39 0.87647 -0.00001 0.00000 0.05104 0.05099 0.92746 D40 2.93687 -0.00002 0.00000 0.03773 0.03722 2.97409 D41 2.93478 0.00040 0.00000 0.05312 0.05183 2.98661 D42 -1.23294 0.00071 0.00000 0.05558 0.05486 -1.17808 D43 0.82746 0.00070 0.00000 0.04227 0.04108 0.86855 D44 1.57812 0.00052 0.00000 -0.07410 -0.07199 1.50612 D45 -1.56586 0.00032 0.00000 -0.06533 -0.06258 -1.62844 D46 -1.50343 -0.00001 0.00000 -0.05131 -0.04894 -1.55237 D47 1.68687 -0.00036 0.00000 -0.07393 -0.07271 1.61416 D48 0.80205 0.00045 0.00000 0.19780 0.19894 1.00100 D49 -0.91969 -0.00046 0.00000 0.10421 0.10391 -0.81578 D50 -1.18357 -0.00069 0.00000 -0.03076 -0.02996 -1.21352 D51 1.79084 -0.00054 0.00000 -0.01495 -0.01385 1.77699 D52 -2.94544 -0.00012 0.00000 -0.03095 -0.03160 -2.97704 D53 0.02897 0.00002 0.00000 -0.01513 -0.01549 0.01347 D54 0.60350 -0.00007 0.00000 -0.03458 -0.03569 0.56781 D55 -2.70528 0.00007 0.00000 -0.01876 -0.01959 -2.72487 D56 -1.03414 0.00027 0.00000 0.10286 0.10207 -0.93207 D57 -3.03823 0.00031 0.00000 0.09527 0.09530 -2.94293 D58 1.14532 0.00010 0.00000 0.07806 0.07875 1.22407 D59 -2.76399 0.00015 0.00000 0.11197 0.11109 -2.65290 D60 1.51511 0.00019 0.00000 0.10439 0.10431 1.61942 D61 -0.58452 -0.00002 0.00000 0.08717 0.08776 -0.49676 D62 0.76809 0.00010 0.00000 0.10480 0.10351 0.87160 D63 -1.23599 0.00013 0.00000 0.09721 0.09673 -1.13926 D64 2.94756 -0.00007 0.00000 0.08000 0.08018 3.02774 D65 -0.00874 0.00040 0.00000 0.02150 0.02167 0.01293 D66 2.97482 0.00020 0.00000 -0.00994 -0.00970 2.96512 D67 -2.98391 0.00023 0.00000 0.00520 0.00514 -2.97877 D68 -0.00036 0.00003 0.00000 -0.02624 -0.02624 -0.02659 D69 1.21196 0.00005 0.00000 -0.02619 -0.02734 1.18462 D70 2.93707 0.00027 0.00000 -0.00189 -0.00187 2.93520 D71 -0.58089 0.00002 0.00000 -0.05329 -0.05212 -0.63301 D72 -1.77087 0.00025 0.00000 0.00609 0.00501 -1.76586 D73 -0.04576 0.00048 0.00000 0.03039 0.03048 -0.01528 D74 2.71947 0.00022 0.00000 -0.02102 -0.01977 2.69970 D75 -1.16141 0.00003 0.00000 0.07879 0.07765 -1.08376 D76 1.01959 -0.00024 0.00000 0.05689 0.05619 1.07578 D77 3.02901 -0.00033 0.00000 0.06682 0.06611 3.09512 D78 0.54801 0.00025 0.00000 0.10885 0.10760 0.65561 D79 2.72901 -0.00002 0.00000 0.08695 0.08614 2.81516 D80 -1.54475 -0.00011 0.00000 0.09688 0.09606 -1.44869 D81 -2.95253 -0.00005 0.00000 0.06005 0.05980 -2.89273 D82 -0.77153 -0.00032 0.00000 0.03816 0.03834 -0.73318 D83 1.23789 -0.00040 0.00000 0.04809 0.04826 1.28615 D84 0.44572 0.00038 0.00000 -0.19263 -0.19372 0.25200 D85 2.47065 -0.00049 0.00000 -0.19611 -0.19762 2.27303 D86 -1.76065 -0.00024 0.00000 -0.18520 -0.18500 -1.94564 D87 0.02042 0.00004 0.00000 -0.11633 -0.11687 -0.09645 D88 -2.16261 0.00036 0.00000 -0.09929 -0.09879 -2.26140 D89 2.09960 -0.00007 0.00000 -0.11450 -0.11454 1.98506 D90 2.19997 -0.00019 0.00000 -0.13271 -0.13563 2.06434 D91 0.01693 0.00012 0.00000 -0.11567 -0.11754 -0.10061 D92 -2.00404 -0.00030 0.00000 -0.13089 -0.13329 -2.13733 D93 -2.06616 0.00033 0.00000 -0.12302 -0.12370 -2.18986 D94 2.03399 0.00064 0.00000 -0.10598 -0.10562 1.92837 D95 0.01302 0.00022 0.00000 -0.12119 -0.12136 -0.10834 D96 -0.35092 -0.00005 0.00000 -0.09988 -0.09909 -0.45000 D97 1.86133 -0.00013 0.00000 -0.11431 -0.11547 1.74586 D98 -2.37323 0.00042 0.00000 -0.09880 -0.09927 -2.47250 Item Value Threshold Converged? Maximum Force 0.007875 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.239358 0.001800 NO RMS Displacement 0.054976 0.001200 NO Predicted change in Energy=-2.699141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.033793 0.030869 0.343482 2 6 0 0.257872 0.723887 -1.020112 3 1 0 -0.110815 1.374667 -1.815754 4 6 0 0.290798 -0.689947 -1.046306 5 1 0 -0.049010 -1.327574 -1.865312 6 6 0 1.417100 -1.115343 -0.191682 7 6 0 1.375681 1.168831 -0.159729 8 8 0 1.888393 -2.192587 0.129381 9 8 0 1.829289 2.253863 0.165879 10 6 0 -1.365905 -1.384874 0.171761 11 6 0 -2.312059 -0.740802 -0.626382 12 6 0 -2.360247 0.652001 -0.603141 13 6 0 -1.442845 1.316936 0.210064 14 1 0 -1.190108 -2.466342 0.068371 15 1 0 -2.906409 -1.301688 -1.361929 16 1 0 -2.972841 1.198759 -1.335601 17 1 0 -1.300151 2.406878 0.127029 18 6 0 -0.962008 -0.805701 1.457760 19 1 0 0.087860 -1.116198 1.708766 20 1 0 -1.621200 -1.257335 2.247198 21 6 0 -1.072578 0.708224 1.509188 22 1 0 -0.112120 1.146806 1.886272 23 1 0 -1.872045 0.997587 2.247593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.343835 0.000000 3 H 3.326776 1.092012 0.000000 4 C 2.342887 1.414460 2.239637 0.000000 5 H 3.325989 2.239873 2.703402 1.092157 0.000000 6 C 1.407307 2.326558 3.342496 1.476448 2.235074 7 C 1.407583 1.479098 2.234828 2.327669 3.342273 8 O 2.238468 3.533519 4.528320 2.488469 2.912143 9 O 2.239435 2.493342 2.909271 3.535869 4.525531 10 C 3.686701 2.916176 3.624987 2.170547 2.426347 11 C 4.519131 2.984105 3.276475 2.637003 2.645872 12 C 4.537565 2.652090 2.655678 3.004207 3.294482 13 C 3.709283 2.181164 2.425196 2.934546 3.639147 14 H 4.087210 3.668651 4.412273 2.567327 2.517544 15 H 5.393490 3.772594 3.896688 3.270471 2.901516 16 H 5.408296 3.280631 2.907350 3.781830 3.900223 17 H 4.099690 2.564338 2.500877 3.673984 4.413718 18 C 3.303981 3.157150 4.024230 2.802369 3.485502 19 H 2.639397 3.295693 4.320431 2.795227 3.582938 20 H 4.317705 4.258106 5.071121 3.850303 4.403345 21 C 3.386329 2.857919 3.524822 3.216244 4.071782 22 H 2.868878 2.960206 3.709032 3.483679 4.494543 23 H 4.451489 3.910161 4.444650 4.286658 5.064170 6 7 8 9 10 6 C 0.000000 7 C 2.284772 0.000000 8 O 1.218874 3.412563 0.000000 9 O 3.413107 1.220278 4.446993 0.000000 10 C 2.819548 3.761328 3.353304 4.842490 0.000000 11 C 3.773045 4.178981 4.508065 5.171698 1.395373 12 C 4.190603 3.797485 5.165192 4.550777 2.395422 13 C 3.775799 2.846537 4.839463 3.403916 2.703176 14 H 2.947941 4.455309 3.091251 5.604160 1.100530 15 H 4.482960 5.087734 5.099787 6.115798 2.175380 16 H 5.092661 4.504799 6.105652 5.140831 3.395517 17 H 4.459940 2.962274 5.596597 3.133420 3.792586 18 C 2.911476 3.461190 3.436979 4.338344 1.467096 19 H 2.319177 3.220421 2.625831 4.095167 2.132606 20 H 3.898661 4.545423 4.204412 5.344743 2.094966 21 C 3.523755 2.998569 4.368743 3.551664 2.501162 22 H 3.431285 2.529853 4.270862 2.820354 3.304683 23 H 4.607929 4.046264 5.367022 4.428503 3.200216 11 12 13 14 15 11 C 0.000000 12 C 1.393830 0.000000 13 C 2.385259 1.394657 0.000000 14 H 2.172312 3.397678 3.794356 0.000000 15 H 1.099489 2.165860 3.386794 2.519497 0.000000 16 H 2.168299 1.100324 2.178057 4.310711 2.501467 17 H 3.391088 2.176361 1.102375 4.874815 4.307032 18 C 2.484049 2.885703 2.508692 2.177191 3.460831 19 H 3.369488 3.803245 3.241806 2.479312 4.292927 20 H 3.000258 3.509442 3.287642 2.528799 3.831387 21 C 2.862978 2.474507 1.481671 3.488213 3.955501 22 H 3.836173 3.390588 2.146962 4.185888 4.934975 23 H 3.387527 2.912809 2.106590 4.148837 4.402866 16 17 18 19 20 16 H 0.000000 17 H 2.529176 0.000000 18 C 3.982986 3.493687 0.000000 19 H 4.898478 4.103722 1.123226 0.000000 20 H 4.549260 4.245544 1.123262 1.797419 0.000000 21 C 3.456073 2.201722 1.518828 2.171397 2.170038 22 H 4.308931 2.468630 2.172145 2.278747 2.861378 23 H 3.753865 2.609589 2.168837 2.932517 2.268831 21 22 23 21 C 0.000000 22 H 1.121172 0.000000 23 H 1.126109 1.802819 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 8 0 -2.066460 -0.005162 0.290982 2 6 0 -0.304652 -0.714181 -1.082659 3 1 0 0.051702 -1.362899 -1.885570 4 6 0 -0.313553 0.700204 -1.094260 5 1 0 0.035819 1.340370 -1.907238 6 6 0 -1.431159 1.135855 -0.233408 7 6 0 -1.428570 -1.148901 -0.225012 8 8 0 -1.883565 2.217589 0.099508 9 8 0 -1.900086 -2.229363 0.090189 10 6 0 1.356576 1.354270 0.128091 11 6 0 2.290424 0.702467 -0.678225 12 6 0 2.314938 -0.691120 -0.669387 13 6 0 1.387583 -1.348709 0.138485 14 1 0 1.199054 2.439579 0.036123 15 1 0 2.893121 1.260719 -1.408969 16 1 0 2.917030 -1.240634 -1.408462 17 1 0 1.226235 -2.435154 0.044490 18 6 0 0.944825 0.768822 1.408748 19 1 0 -0.099226 1.094520 1.664703 20 1 0 1.612800 1.201021 2.201674 21 6 0 1.029693 -0.747214 1.444421 22 1 0 0.062481 -1.173267 1.818595 23 1 0 1.825235 -1.057724 2.178463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227954 0.8807442 0.6738307 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 470.8350340879 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.018037 -0.001237 -0.020794 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) = -0.489524643044E-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 8 0.008380462 0.000401342 0.005799886 2 6 -0.006341533 -0.004301105 -0.004886928 3 1 -0.000992161 -0.000408904 -0.000694895 4 6 -0.008358930 0.005918646 -0.006750279 5 1 -0.000835518 0.000417993 -0.000737669 6 6 0.002062209 0.001071361 0.001395113 7 6 0.001261940 0.000813746 0.001688291 8 8 0.003376016 -0.002979411 0.001858544 9 8 0.000689211 -0.000454290 0.001785715 10 6 -0.005374430 -0.006147856 -0.016155945 11 6 -0.002425900 -0.004569550 0.000441599 12 6 0.002323968 0.003140957 -0.003841655 13 6 -0.002593248 0.004130386 -0.004517028 14 1 0.000224911 -0.002087327 -0.002098533 15 1 0.000354607 -0.000599232 -0.000054137 16 1 0.000192065 0.000116385 0.000824473 17 1 -0.000209752 -0.000129153 -0.000433769 18 6 0.004398614 0.004814566 0.014139706 19 1 0.000858177 -0.000886671 0.002730662 20 1 -0.001225546 -0.000017618 0.002987322 21 6 0.002320214 0.000736092 0.005201135 22 1 0.001813726 0.000868012 0.000382491 23 1 0.000100898 0.000151632 0.000935900 ------------------------------------------------------------------- Cartesian Forces: Max 0.016155945 RMS 0.004027598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018408220 RMS 0.002204334 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 22 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 --- -0.08103 -0.00113 0.00252 0.00430 0.00717 Eigenvalues --- 0.01274 0.01485 0.01828 0.01930 0.02069 Eigenvalues --- 0.02383 0.02716 0.02790 0.03168 0.03485 Eigenvalues --- 0.03608 0.03719 0.03730 0.04757 0.05184 Eigenvalues --- 0.05486 0.06638 0.06792 0.06904 0.07299 Eigenvalues --- 0.07419 0.08090 0.08513 0.09474 0.09874 Eigenvalues --- 0.10379 0.11798 0.12290 0.14337 0.15666 Eigenvalues --- 0.16123 0.18368 0.18577 0.19122 0.21148 Eigenvalues --- 0.23732 0.26901 0.27687 0.29606 0.29950 Eigenvalues --- 0.32459 0.33122 0.33392 0.35293 0.35837 Eigenvalues --- 0.35886 0.36014 0.36100 0.36303 0.36713 Eigenvalues --- 0.37076 0.38468 0.45902 0.54248 0.56828 Eigenvalues --- 0.64467 1.01694 1.032101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D15 1 0.50034 0.48278 0.16458 -0.15655 -0.15318 D55 D6 D71 R17 D61 1 -0.15181 0.14382 0.14324 0.14126 0.13645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04214 -0.00356 0.00096 -0.08103 2 R2 0.04313 -0.00635 -0.00020 -0.00113 3 R3 -0.00300 -0.00402 -0.00025 0.00252 4 R4 0.02821 -0.10331 -0.00050 0.00430 5 R5 0.01025 -0.02042 -0.00002 0.00717 6 R6 -0.35437 0.48278 0.00015 0.01274 7 R7 -0.00304 -0.00470 0.00042 0.01485 8 R8 0.01297 -0.02386 -0.00010 0.01828 9 R9 -0.38960 0.50034 -0.00174 0.01930 10 R10 -0.00042 -0.00621 -0.00002 0.02069 11 R11 -0.00327 -0.00538 0.00058 0.02383 12 R12 0.30643 -0.00930 0.00109 0.02716 13 R13 0.21899 0.06510 0.00012 0.02790 14 R14 0.04562 -0.07551 0.00012 0.03168 15 R15 -0.00561 -0.00253 -0.00025 0.03485 16 R16 0.02064 -0.01193 -0.00020 0.03608 17 R17 -0.22676 0.14126 -0.00044 0.03719 18 R18 -0.00763 0.00893 0.00044 0.03730 19 R19 0.04755 -0.07295 -0.00007 0.04757 20 R20 -0.00786 0.00924 -0.00023 0.05184 21 R21 -0.00611 -0.00292 0.00027 0.05486 22 R22 0.02177 -0.00170 0.00030 0.06638 23 R23 -0.01559 0.00722 0.00128 0.06792 24 R24 -0.01132 0.01365 0.00008 0.06904 25 R25 -0.14797 0.08969 -0.00082 0.07299 26 R26 -0.01486 0.00925 0.00167 0.07419 27 R27 -0.01208 0.01496 0.00056 0.08090 28 A1 0.04512 -0.01207 0.00024 0.08513 29 A2 0.02028 0.05585 -0.00052 0.09474 30 A3 -0.10605 0.00399 -0.00169 0.09874 31 A4 0.01733 -0.09399 -0.00019 0.10379 32 A5 0.01796 0.01791 -0.00141 0.11798 33 A6 0.03746 -0.00350 0.00017 0.12290 34 A7 0.07168 -0.05213 -0.00022 0.14337 35 A8 0.01568 0.05262 -0.00013 0.15666 36 A9 0.02110 0.01571 -0.00156 0.16123 37 A10 0.01300 0.00387 0.00094 0.18368 38 A11 -0.10183 0.00395 0.00134 0.18577 39 A12 0.03127 -0.10177 0.00012 0.19122 40 A13 0.07986 -0.04265 0.00495 0.21148 41 A14 -0.04579 -0.00898 -0.00497 0.23732 42 A15 0.05700 -0.01652 -0.00579 0.26901 43 A16 -0.01158 0.02541 -0.00403 0.27687 44 A17 -0.04338 -0.01084 0.00000 0.29606 45 A18 0.05575 -0.01469 0.00560 0.29950 46 A19 -0.01095 0.02504 -0.00557 0.32459 47 A20 -0.06872 0.05895 0.01085 0.33122 48 A21 -0.05440 0.03928 -0.01607 0.33392 49 A22 0.04030 -0.07004 -0.00258 0.35293 50 A23 0.03225 -0.03002 0.00214 0.35837 51 A24 0.02826 -0.05773 -0.00021 0.35886 52 A25 0.04376 0.02975 0.00064 0.36014 53 A26 -0.11801 0.02436 -0.00452 0.36100 54 A27 0.03451 0.00758 0.00091 0.36303 55 A28 0.03870 0.02587 0.00141 0.36713 56 A29 -0.01587 -0.00057 0.00103 0.37076 57 A30 -0.02089 -0.02857 -0.00335 0.38468 58 A31 0.04261 0.02471 -0.00952 0.45902 59 A32 -0.02123 -0.02740 0.01024 0.54248 60 A33 -0.01811 -0.00044 0.00050 0.56828 61 A34 0.02491 -0.07382 0.00669 0.64467 62 A35 0.06574 -0.04853 0.00256 1.01694 63 A36 0.00891 -0.04615 0.00326 1.03210 64 A37 0.04264 0.02990 0.000001000.00000 65 A38 -0.11636 0.02728 0.000001000.00000 66 A39 0.03253 0.01300 0.000001000.00000 67 A40 0.00158 0.00187 0.000001000.00000 68 A41 -0.00641 -0.02409 0.000001000.00000 69 A42 0.03107 0.01882 0.000001000.00000 70 A43 0.00945 -0.00820 0.000001000.00000 71 A44 -0.03561 0.00700 0.000001000.00000 72 A45 -0.00050 0.00213 0.000001000.00000 73 A46 -0.09137 0.05300 0.000001000.00000 74 A47 0.02317 0.02168 0.000001000.00000 75 A48 0.00392 -0.00371 0.000001000.00000 76 A49 0.00189 -0.02054 0.000001000.00000 77 A50 -0.03105 0.00926 0.000001000.00000 78 A51 0.00108 -0.00334 0.000001000.00000 79 A52 0.00074 -0.00582 0.000001000.00000 80 A53 -0.07389 0.03067 0.000001000.00000 81 D1 -0.13722 0.04132 0.000001000.00000 82 D2 -0.07793 0.05537 0.000001000.00000 83 D3 0.13791 -0.04771 0.000001000.00000 84 D4 0.07441 -0.02578 0.000001000.00000 85 D5 -0.00269 -0.00294 0.000001000.00000 86 D6 -0.16580 0.14382 0.000001000.00000 87 D7 -0.06229 0.10390 0.000001000.00000 88 D8 0.16482 -0.15655 0.000001000.00000 89 D9 0.00171 -0.00978 0.000001000.00000 90 D10 0.10522 -0.04971 0.000001000.00000 91 D11 0.06064 -0.10383 0.000001000.00000 92 D12 -0.10248 0.04294 0.000001000.00000 93 D13 0.00104 0.00301 0.000001000.00000 94 D14 0.02946 -0.12486 0.000001000.00000 95 D15 0.11020 -0.15318 0.000001000.00000 96 D16 -0.08462 0.03518 0.000001000.00000 97 D17 -0.00388 0.00686 0.000001000.00000 98 D18 -0.00879 0.01596 0.000001000.00000 99 D19 0.07196 -0.01236 0.000001000.00000 100 D20 0.10062 0.01726 0.000001000.00000 101 D21 0.04337 0.00715 0.000001000.00000 102 D22 -0.01172 0.01881 0.000001000.00000 103 D23 0.06365 -0.00540 0.000001000.00000 104 D24 0.00639 -0.01551 0.000001000.00000 105 D25 -0.04869 -0.00385 0.000001000.00000 106 D26 0.00238 -0.00244 0.000001000.00000 107 D27 -0.05488 -0.01255 0.000001000.00000 108 D28 -0.10996 -0.00089 0.000001000.00000 109 D29 0.08250 -0.01868 0.000001000.00000 110 D30 0.00844 -0.03652 0.000001000.00000 111 D31 -0.03172 0.13396 0.000001000.00000 112 D32 -0.10579 0.11613 0.000001000.00000 113 D33 0.03041 -0.01070 0.000001000.00000 114 D34 -0.04366 -0.02854 0.000001000.00000 115 D35 -0.06155 -0.00339 0.000001000.00000 116 D36 -0.00441 0.00897 0.000001000.00000 117 D37 0.04633 -0.00451 0.000001000.00000 118 D38 -0.09342 -0.02153 0.000001000.00000 119 D39 -0.03628 -0.00917 0.000001000.00000 120 D40 0.01446 -0.02265 0.000001000.00000 121 D41 -0.00333 -0.00191 0.000001000.00000 122 D42 0.05381 0.01045 0.000001000.00000 123 D43 0.10455 -0.00303 0.000001000.00000 124 D44 -0.03386 -0.00277 0.000001000.00000 125 D45 0.04505 0.01612 0.000001000.00000 126 D46 0.02544 -0.00446 0.000001000.00000 127 D47 -0.05920 0.02550 0.000001000.00000 128 D48 0.05204 -0.00583 0.000001000.00000 129 D49 -0.06712 0.01774 0.000001000.00000 130 D50 0.04736 -0.01869 0.000001000.00000 131 D51 0.06023 -0.04567 0.000001000.00000 132 D52 -0.02229 0.05439 0.000001000.00000 133 D53 -0.00942 0.02741 0.000001000.00000 134 D54 0.08440 -0.12483 0.000001000.00000 135 D55 0.09727 -0.15181 0.000001000.00000 136 D56 -0.02106 -0.00057 0.000001000.00000 137 D57 -0.02952 0.02143 0.000001000.00000 138 D58 -0.04394 0.02384 0.000001000.00000 139 D59 -0.05703 0.11203 0.000001000.00000 140 D60 -0.06549 0.13404 0.000001000.00000 141 D61 -0.07991 0.13645 0.000001000.00000 142 D62 0.03984 -0.06280 0.000001000.00000 143 D63 0.03138 -0.04080 0.000001000.00000 144 D64 0.01696 -0.03839 0.000001000.00000 145 D65 0.00127 -0.01793 0.000001000.00000 146 D66 0.01851 -0.03606 0.000001000.00000 147 D67 -0.01189 0.00638 0.000001000.00000 148 D68 0.00534 -0.01175 0.000001000.00000 149 D69 -0.07118 0.05254 0.000001000.00000 150 D70 0.02848 -0.04517 0.000001000.00000 151 D71 -0.07330 0.14324 0.000001000.00000 152 D72 -0.08829 0.07388 0.000001000.00000 153 D73 0.01137 -0.02383 0.000001000.00000 154 D74 -0.09041 0.16458 0.000001000.00000 155 D75 0.05545 -0.01762 0.000001000.00000 156 D76 0.03468 0.00768 0.000001000.00000 157 D77 0.03865 -0.01263 0.000001000.00000 158 D78 0.05654 -0.12365 0.000001000.00000 159 D79 0.03578 -0.09835 0.000001000.00000 160 D80 0.03975 -0.11866 0.000001000.00000 161 D81 -0.03582 0.05985 0.000001000.00000 162 D82 -0.05659 0.08515 0.000001000.00000 163 D83 -0.05262 0.06485 0.000001000.00000 164 D84 -0.05820 0.06621 0.000001000.00000 165 D85 -0.05977 0.03430 0.000001000.00000 166 D86 -0.07370 0.03587 0.000001000.00000 167 D87 0.00906 -0.01429 0.000001000.00000 168 D88 0.01087 -0.03232 0.000001000.00000 169 D89 0.02712 -0.02866 0.000001000.00000 170 D90 0.00625 0.00718 0.000001000.00000 171 D91 0.00806 -0.01085 0.000001000.00000 172 D92 0.02432 -0.00719 0.000001000.00000 173 D93 -0.00300 0.00251 0.000001000.00000 174 D94 -0.00119 -0.01552 0.000001000.00000 175 D95 0.01507 -0.01186 0.000001000.00000 176 D96 0.05905 -0.07085 0.000001000.00000 177 D97 0.06927 -0.03903 0.000001000.00000 178 D98 0.05439 -0.04138 0.000001000.00000 RFO step: Lambda0=1.147253117D-05 Lambda=-2.76003887D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05060695 RMS(Int)= 0.00268941 Iteration 2 RMS(Cart)= 0.00290685 RMS(Int)= 0.00100408 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00100404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65942 0.00360 0.00000 0.00616 0.00559 2.66501 R2 2.65995 0.00330 0.00000 0.00513 0.00407 2.66401 R3 2.06360 0.00060 0.00000 0.00190 0.00190 2.06550 R4 2.67294 -0.00346 0.00000 -0.01691 -0.01663 2.65631 R5 2.79509 0.00872 0.00000 0.03070 0.03092 2.82601 R6 4.12180 -0.00052 0.00000 -0.03428 -0.03478 4.08702 R7 2.06388 0.00057 0.00000 0.00125 0.00125 2.06513 R8 2.79008 0.01112 0.00000 0.03952 0.03971 2.82979 R9 4.10174 -0.00022 0.00000 -0.01124 -0.01062 4.09112 R10 2.30334 0.00372 0.00000 0.00447 0.00315 2.30649 R11 2.30599 0.00085 0.00000 0.00097 0.00061 2.30660 R12 4.96210 0.00241 0.00000 -0.07004 -0.06901 4.89309 R13 5.32970 -0.00074 0.00000 0.06236 0.06238 5.39208 R14 2.63687 0.00009 0.00000 -0.01248 -0.01273 2.62414 R15 2.07970 0.00228 0.00000 0.00749 0.00749 2.08719 R16 2.77241 0.01841 0.00000 0.07736 0.07671 2.84912 R17 2.63396 0.00512 0.00000 0.01672 0.01686 2.65081 R18 2.07773 0.00015 0.00000 -0.00052 -0.00052 2.07721 R19 2.63552 0.00208 0.00000 -0.00230 -0.00193 2.63359 R20 2.07931 -0.00060 0.00000 -0.00280 -0.00280 2.07651 R21 2.08319 -0.00012 0.00000 -0.00159 -0.00159 2.08160 R22 2.79995 0.00840 0.00000 0.02623 0.02595 2.82591 R23 2.12259 0.00270 0.00000 0.00839 0.00891 2.13150 R24 2.12266 0.00283 0.00000 0.00717 0.00717 2.12983 R25 2.87017 0.00247 0.00000 0.01645 0.01715 2.88732 R26 2.11871 0.00145 0.00000 0.00220 0.00202 2.12072 R27 2.12804 0.00058 0.00000 -0.00015 -0.00015 2.12789 A1 1.89402 -0.00434 0.00000 -0.02030 -0.02018 1.87384 A2 2.20192 -0.00098 0.00000 -0.01565 -0.01552 2.18639 A3 2.09405 0.00101 0.00000 0.00938 0.00945 2.10350 A4 1.55644 -0.00003 0.00000 -0.01905 -0.01870 1.53774 A5 1.86907 -0.00009 0.00000 -0.00133 -0.00143 1.86764 A6 1.87588 0.00111 0.00000 0.01229 0.01157 1.88745 A7 1.75118 -0.00094 0.00000 0.02628 0.02587 1.77705 A8 2.20211 -0.00035 0.00000 -0.00805 -0.00813 2.19398 A9 1.87029 -0.00123 0.00000 -0.00845 -0.00890 1.86139 A10 1.86697 0.00164 0.00000 0.00198 0.00168 1.86864 A11 2.09810 0.00163 0.00000 0.01021 0.01082 2.10892 A12 1.56723 -0.00119 0.00000 0.01084 0.01127 1.57849 A13 1.73673 -0.00026 0.00000 0.00021 -0.00027 1.73646 A14 1.89625 0.00262 0.00000 0.01565 0.01564 1.91189 A15 2.03781 -0.00292 0.00000 -0.01285 -0.01543 2.02239 A16 2.34911 0.00031 0.00000 -0.00291 -0.00053 2.34858 A17 1.89452 0.00305 0.00000 0.01554 0.01545 1.90998 A18 2.03718 -0.00285 0.00000 -0.01421 -0.01513 2.02204 A19 2.35128 -0.00020 0.00000 -0.00082 -0.00012 2.35116 A20 1.08265 0.00057 0.00000 -0.03686 -0.03848 1.04417 A21 1.11282 0.00084 0.00000 0.07005 0.06859 1.18141 A22 1.61959 -0.00051 0.00000 -0.00662 -0.00568 1.61391 A23 1.71123 0.00094 0.00000 0.01429 0.01509 1.72632 A24 1.72682 -0.00129 0.00000 -0.02121 -0.02327 1.70355 A25 2.10384 -0.00065 0.00000 -0.01389 -0.01376 2.09008 A26 2.10115 0.00072 0.00000 0.00904 0.00892 2.11007 A27 2.01121 0.00026 0.00000 0.00994 0.01002 2.02122 A28 2.06592 -0.00087 0.00000 0.00211 0.00109 2.06701 A29 2.11033 -0.00027 0.00000 -0.00946 -0.00899 2.10134 A30 2.09696 0.00100 0.00000 0.00574 0.00629 2.10326 A31 2.05263 0.00128 0.00000 0.00551 0.00455 2.05717 A32 2.09982 -0.00024 0.00000 0.00612 0.00595 2.10576 A33 2.11467 -0.00100 0.00000 -0.00197 -0.00224 2.11243 A34 1.62523 -0.00166 0.00000 -0.02031 -0.01929 1.60595 A35 1.69654 0.00064 0.00000 -0.00718 -0.00685 1.68970 A36 1.75988 0.00024 0.00000 0.02356 0.02167 1.78155 A37 2.10903 -0.00032 0.00000 0.00133 0.00108 2.11012 A38 2.07118 0.00179 0.00000 -0.00111 -0.00119 2.06998 A39 2.02627 -0.00112 0.00000 0.00170 0.00218 2.02846 A40 1.92205 0.00053 0.00000 0.00058 -0.00299 1.91907 A41 1.87105 0.00143 0.00000 0.02895 0.03086 1.90190 A42 1.98574 -0.00201 0.00000 -0.01585 -0.01789 1.96785 A43 1.85493 -0.00046 0.00000 -0.00223 -0.00283 1.85210 A44 1.91348 0.00037 0.00000 -0.01983 -0.01589 1.89759 A45 1.91161 0.00026 0.00000 0.01049 0.01018 1.92179 A46 2.23931 0.00012 0.00000 0.02975 0.02379 2.26310 A47 1.98014 -0.00039 0.00000 -0.00224 -0.00440 1.97574 A48 1.92651 0.00040 0.00000 -0.00139 -0.00202 1.92449 A49 1.86706 0.00046 0.00000 -0.00330 -0.00226 1.86480 A50 1.91659 -0.00025 0.00000 -0.00196 0.00008 1.91667 A51 1.90712 0.00003 0.00000 -0.00119 -0.00108 1.90604 A52 1.86201 -0.00023 0.00000 0.01094 0.01055 1.87257 A53 2.13895 0.00036 0.00000 -0.03933 -0.04132 2.09763 D1 -0.02790 0.00020 0.00000 0.02915 0.02901 0.00110 D2 3.11897 0.00032 0.00000 0.04725 0.04729 -3.11693 D3 0.03467 -0.00002 0.00000 -0.03050 -0.03034 0.00433 D4 -3.08823 0.00001 0.00000 -0.05313 -0.05320 -3.14144 D5 -0.00140 -0.00002 0.00000 -0.00391 -0.00392 -0.00532 D6 2.64139 0.00051 0.00000 -0.01370 -0.01308 2.62831 D7 -1.79245 0.00039 0.00000 -0.01608 -0.01630 -1.80876 D8 -2.63189 -0.00026 0.00000 0.00753 0.00693 -2.62497 D9 0.01089 0.00027 0.00000 -0.00226 -0.00224 0.00866 D10 1.86024 0.00015 0.00000 -0.00465 -0.00546 1.85478 D11 1.78251 0.00038 0.00000 -0.02671 -0.02672 1.75579 D12 -1.85789 0.00092 0.00000 -0.03650 -0.03589 -1.89378 D13 -0.00854 0.00079 0.00000 -0.03889 -0.03911 -0.04766 D14 -2.69642 0.00019 0.00000 0.03876 0.03858 -2.65784 D15 0.42168 0.00012 0.00000 0.06705 0.06736 0.48904 D16 -0.02823 -0.00026 0.00000 0.01968 0.01984 -0.00839 D17 3.08987 -0.00032 0.00000 0.04798 0.04861 3.13848 D18 1.92750 0.00054 0.00000 0.04336 0.04280 1.97030 D19 -1.23759 0.00048 0.00000 0.07166 0.07158 -1.16601 D20 1.19975 -0.00064 0.00000 0.00980 0.01008 1.20983 D21 -0.92300 -0.00010 0.00000 0.01316 0.01317 -0.90983 D22 -2.98948 0.00083 0.00000 0.00761 0.00749 -2.98199 D23 -1.03236 0.00017 0.00000 0.03119 0.03145 -1.00091 D24 3.12807 0.00071 0.00000 0.03455 0.03454 -3.12058 D25 1.06159 0.00163 0.00000 0.02900 0.02886 1.09045 D26 -2.98281 0.00030 0.00000 0.01787 0.01804 -2.96478 D27 1.17761 0.00084 0.00000 0.02123 0.02112 1.19874 D28 -0.88886 0.00177 0.00000 0.01568 0.01544 -0.87342 D29 0.01000 -0.00027 0.00000 -0.01624 -0.01637 -0.00637 D30 -3.13821 -0.00043 0.00000 -0.03896 -0.03951 3.10546 D31 2.68833 -0.00039 0.00000 -0.03113 -0.03108 2.65725 D32 -0.45988 -0.00055 0.00000 -0.05385 -0.05422 -0.51410 D33 -1.93059 -0.00158 0.00000 -0.01595 -0.01545 -1.94604 D34 1.20438 -0.00174 0.00000 -0.03867 -0.03858 1.16580 D35 1.04340 -0.00007 0.00000 0.03065 0.03025 1.07366 D36 -3.12129 -0.00070 0.00000 0.01724 0.01722 -3.10407 D37 -1.07466 -0.00051 0.00000 0.02606 0.02561 -1.04905 D38 -1.19104 0.00038 0.00000 0.03464 0.03419 -1.15685 D39 0.92746 -0.00025 0.00000 0.02122 0.02115 0.94861 D40 2.97409 -0.00006 0.00000 0.03005 0.02954 3.00362 D41 2.98661 -0.00103 0.00000 0.02213 0.02098 3.00758 D42 -1.17808 -0.00166 0.00000 0.00872 0.00794 -1.17014 D43 0.86855 -0.00146 0.00000 0.01754 0.01633 0.88488 D44 1.50612 -0.00122 0.00000 -0.03494 -0.03320 1.47292 D45 -1.62844 -0.00107 0.00000 -0.01091 -0.00906 -1.63751 D46 -1.55237 0.00036 0.00000 -0.06333 -0.06300 -1.61537 D47 1.61416 0.00036 0.00000 -0.09368 -0.09347 1.52069 D48 1.00100 -0.00111 0.00000 0.17874 0.17995 1.18094 D49 -0.81578 0.00086 0.00000 0.11427 0.11422 -0.70157 D50 -1.21352 0.00181 0.00000 0.04371 0.04423 -1.16930 D51 1.77699 0.00083 0.00000 0.03218 0.03321 1.81020 D52 -2.97704 0.00113 0.00000 0.03328 0.03227 -2.94477 D53 0.01347 0.00014 0.00000 0.02176 0.02126 0.03473 D54 0.56781 0.00012 0.00000 0.01639 0.01490 0.58270 D55 -2.72487 -0.00087 0.00000 0.00486 0.00388 -2.72098 D56 -0.93207 -0.00061 0.00000 0.10317 0.10171 -0.83036 D57 -2.94293 -0.00112 0.00000 0.08956 0.08939 -2.85354 D58 1.22407 -0.00119 0.00000 0.06595 0.06623 1.29030 D59 -2.65290 0.00061 0.00000 0.12186 0.12079 -2.53212 D60 1.61942 0.00010 0.00000 0.10824 0.10846 1.72788 D61 -0.49676 0.00003 0.00000 0.08463 0.08530 -0.41146 D62 0.87160 -0.00014 0.00000 0.11110 0.10932 0.98092 D63 -1.13926 -0.00065 0.00000 0.09748 0.09699 -1.04227 D64 3.02774 -0.00072 0.00000 0.07387 0.07384 3.10158 D65 0.01293 -0.00087 0.00000 -0.07110 -0.07120 -0.05826 D66 2.96512 -0.00075 0.00000 -0.01501 -0.01448 2.95063 D67 -2.97877 0.00023 0.00000 -0.05830 -0.05880 -3.03758 D68 -0.02659 0.00034 0.00000 -0.00221 -0.00209 -0.02868 D69 1.18462 -0.00022 0.00000 0.04028 0.03997 1.22459 D70 2.93520 -0.00054 0.00000 0.01953 0.02024 2.95545 D71 -0.63301 0.00012 0.00000 0.02499 0.02627 -0.60673 D72 -1.76586 -0.00042 0.00000 -0.01725 -0.01791 -1.78377 D73 -0.01528 -0.00074 0.00000 -0.03800 -0.03764 -0.05292 D74 2.69970 -0.00008 0.00000 -0.03254 -0.03161 2.66809 D75 -1.08376 0.00058 0.00000 0.08166 0.08136 -1.00240 D76 1.07578 0.00027 0.00000 0.07636 0.07671 1.15249 D77 3.09512 0.00046 0.00000 0.08677 0.08690 -3.10116 D78 0.65561 -0.00073 0.00000 0.07131 0.07102 0.72663 D79 2.81516 -0.00103 0.00000 0.06601 0.06637 2.88152 D80 -1.44869 -0.00084 0.00000 0.07642 0.07656 -1.37213 D81 -2.89273 0.00006 0.00000 0.07646 0.07656 -2.81617 D82 -0.73318 -0.00025 0.00000 0.07116 0.07191 -0.66128 D83 1.28615 -0.00006 0.00000 0.08158 0.08210 1.36825 D84 0.25200 -0.00087 0.00000 -0.18771 -0.18949 0.06251 D85 2.27303 0.00082 0.00000 -0.15456 -0.15617 2.11685 D86 -1.94564 0.00107 0.00000 -0.15377 -0.15396 -2.09961 D87 -0.09645 0.00022 0.00000 -0.11861 -0.11778 -0.21423 D88 -2.26140 0.00017 0.00000 -0.11365 -0.11202 -2.37342 D89 1.98506 0.00058 0.00000 -0.12505 -0.12419 1.86087 D90 2.06434 -0.00026 0.00000 -0.14457 -0.14579 1.91856 D91 -0.10061 -0.00031 0.00000 -0.13962 -0.14002 -0.24063 D92 -2.13733 0.00009 0.00000 -0.15102 -0.15220 -2.28952 D93 -2.18986 -0.00046 0.00000 -0.15258 -0.15253 -2.34239 D94 1.92837 -0.00051 0.00000 -0.14762 -0.14676 1.78161 D95 -0.10834 -0.00010 0.00000 -0.15903 -0.15894 -0.26728 D96 -0.45000 0.00028 0.00000 -0.10303 -0.10130 -0.55130 D97 1.74586 -0.00011 0.00000 -0.10830 -0.10831 1.63755 D98 -2.47250 -0.00034 0.00000 -0.10452 -0.10348 -2.57598 Item Value Threshold Converged? Maximum Force 0.018408 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.278479 0.001800 NO RMS Displacement 0.050449 0.001200 NO Predicted change in Energy=-1.849187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.077671 -0.015291 0.322034 2 6 0 0.251271 0.719367 -1.001277 3 1 0 -0.114216 1.380397 -1.791305 4 6 0 0.264758 -0.685016 -1.059603 5 1 0 -0.090861 -1.292080 -1.895822 6 6 0 1.417053 -1.138364 -0.217533 7 6 0 1.398930 1.132276 -0.135952 8 8 0 1.865980 -2.226432 0.105406 9 8 0 1.847220 2.202506 0.242882 10 6 0 -1.373467 -1.387677 0.168969 11 6 0 -2.319487 -0.748428 -0.621421 12 6 0 -2.336550 0.654095 -0.640005 13 6 0 -1.445686 1.327508 0.193724 14 1 0 -1.213839 -2.475256 0.061284 15 1 0 -2.932609 -1.323386 -1.329783 16 1 0 -2.941403 1.197234 -1.379333 17 1 0 -1.291173 2.413834 0.096787 18 6 0 -0.918318 -0.783426 1.473132 19 1 0 0.174010 -1.008763 1.641325 20 1 0 -1.473835 -1.278185 2.319815 21 6 0 -1.120621 0.730120 1.525526 22 1 0 -0.209597 1.220925 1.959768 23 1 0 -1.984786 0.964960 2.208180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.372048 0.000000 3 H 3.349405 1.093017 0.000000 4 C 2.375732 1.405658 2.223723 0.000000 5 H 3.354341 2.227821 2.674623 1.092820 0.000000 6 C 1.410263 2.329049 3.341512 1.497461 2.261435 7 C 1.409734 1.495461 2.256406 2.332816 3.345762 8 O 2.231790 3.536915 4.530774 2.509407 2.950789 9 O 2.231142 2.508921 2.942959 3.540965 4.532366 10 C 3.717153 2.906696 3.618096 2.164926 2.432608 11 C 4.556599 2.984545 3.280815 2.621898 2.624201 12 C 4.567159 2.613733 2.606103 2.955687 3.226112 13 C 3.772747 2.162760 2.390806 2.923474 3.614415 14 H 4.117458 3.671675 4.416709 2.578293 2.547793 15 H 5.435303 3.797085 3.932784 3.271647 2.897743 16 H 5.436540 3.250300 2.862910 3.731563 3.819560 17 H 4.159386 2.540885 2.453184 3.655275 4.375505 18 C 3.300153 3.122343 3.998157 2.797159 3.506175 19 H 2.520206 3.158441 4.192148 2.721775 3.558347 20 H 4.266055 4.242153 5.081135 3.846430 4.436712 21 C 3.497585 2.875228 3.526624 3.256497 4.105523 22 H 3.072783 3.038379 3.755673 3.601975 4.603788 23 H 4.584974 3.919296 4.434805 4.296658 5.052129 6 7 8 9 10 6 C 0.000000 7 C 2.272178 0.000000 8 O 1.220540 3.399605 0.000000 9 O 3.399770 1.220602 4.431111 0.000000 10 C 2.828170 3.758900 3.346875 4.823660 0.000000 11 C 3.778480 4.195158 4.497878 5.178462 1.388635 12 C 4.181020 3.799545 5.149208 4.547636 2.398083 13 C 3.800649 2.870304 4.858542 3.407531 2.716258 14 H 2.964223 4.458672 3.090170 5.593256 1.104493 15 H 4.493428 5.120327 5.089373 6.144262 2.163635 16 H 5.079462 4.515386 6.085793 5.154906 3.396679 17 H 4.477879 2.988848 5.612465 3.148891 3.803087 18 C 2.904873 3.410089 3.421295 4.251765 1.507687 19 H 2.239934 3.040262 2.589310 3.881690 2.169353 20 H 3.849015 4.482622 4.117905 5.240064 2.155969 21 C 3.601288 3.044729 4.435958 3.552629 2.527695 22 H 3.599010 2.643342 4.430682 2.853365 3.371403 23 H 4.677666 4.119767 5.425407 4.480868 3.172852 11 12 13 14 15 11 C 0.000000 12 C 1.402750 0.000000 13 C 2.395307 1.393638 0.000000 14 H 2.161129 3.397812 3.812126 0.000000 15 H 1.099215 2.177501 3.399890 2.493199 0.000000 16 H 2.178718 1.098841 2.174545 4.306627 2.521123 17 H 3.401934 2.175399 1.101534 4.889831 4.323914 18 C 2.520248 2.922875 2.524092 2.223271 3.493602 19 H 3.377176 3.777893 3.190160 2.563837 4.310168 20 H 3.105904 3.638478 3.363137 2.569346 3.930602 21 C 2.869279 2.484711 1.495405 3.525213 3.956384 22 H 3.872018 3.406471 2.158284 4.274868 4.970861 23 H 3.324810 2.886613 2.116624 4.127785 4.318805 16 17 18 19 20 16 H 0.000000 17 H 2.526322 0.000000 18 C 4.019010 3.500831 0.000000 19 H 4.867915 4.030698 1.127939 0.000000 20 H 4.686700 4.313494 1.127057 1.802313 0.000000 21 C 3.460007 2.214786 1.527905 2.170989 2.188366 22 H 4.314269 2.462425 2.180946 2.284746 2.823736 23 H 3.720123 2.652982 2.175891 2.979480 2.303309 21 22 23 21 C 0.000000 22 H 1.122239 0.000000 23 H 1.126031 1.810669 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 8 0 -2.109104 -0.032483 0.253333 2 6 0 -0.268888 -0.697387 -1.087607 3 1 0 0.107107 -1.323669 -1.900678 4 6 0 -0.296068 0.708003 -1.091541 5 1 0 0.057664 1.350496 -1.901683 6 6 0 -1.457014 1.117072 -0.238748 7 6 0 -1.416689 -1.154739 -0.245119 8 8 0 -1.918362 2.187359 0.123691 9 8 0 -1.856187 -2.243184 0.089542 10 6 0 1.328919 1.378414 0.172132 11 6 0 2.285196 0.779575 -0.637334 12 6 0 2.316317 -0.620937 -0.710160 13 6 0 1.428048 -1.334852 0.092044 14 1 0 1.159010 2.467744 0.105814 15 1 0 2.896095 1.387540 -1.319575 16 1 0 2.930236 -1.129053 -1.466714 17 1 0 1.284846 -2.418055 -0.047745 18 6 0 0.873298 0.719604 1.449433 19 1 0 -0.222047 0.927577 1.620352 20 1 0 1.419622 1.186535 2.317629 21 6 0 1.090398 -0.792789 1.444226 22 1 0 0.182147 -1.308938 1.854215 23 1 0 1.953435 -1.045497 2.121906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210814 0.8739567 0.6722597 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 470.0367701811 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.011027 0.002558 -0.009598 Ang= -1.70 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) = -0.479549913516E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 8 -0.004716709 -0.000170025 -0.004176105 2 6 0.004992885 0.005247220 0.001506257 3 1 0.001326930 0.001060492 -0.000048049 4 6 0.006932726 -0.004844820 0.003702494 5 1 0.000566966 -0.000777168 0.000916168 6 6 -0.002574642 -0.001606993 -0.002964866 7 6 -0.003963996 0.001268988 0.000466897 8 8 0.000787517 -0.000426730 -0.001589882 9 8 -0.000679712 -0.000179901 -0.000830071 10 6 0.007245458 0.000824855 0.014133511 11 6 -0.003599253 0.008745020 -0.001422656 12 6 -0.003130551 -0.006321859 0.002126145 13 6 0.001255197 -0.002097191 0.003290736 14 1 0.000999457 0.001664778 0.001206173 15 1 0.000086736 0.000551116 -0.001013049 16 1 0.000601935 -0.000429427 -0.000723042 17 1 -0.000605186 0.000151043 0.000508759 18 6 -0.002445473 0.000844418 -0.009384798 19 1 -0.004077290 -0.001607391 0.002231203 20 1 -0.000376449 0.001775361 -0.003463985 21 6 0.000172755 -0.003763768 -0.004324376 22 1 0.000292181 -0.000100025 -0.000454029 23 1 0.000908519 0.000192007 0.000306566 ------------------------------------------------------------------- Cartesian Forces: Max 0.014133511 RMS 0.003440082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012228620 RMS 0.001696183 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 23 26 27 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 --- -0.08037 -0.00148 0.00190 0.00456 0.00694 Eigenvalues --- 0.01021 0.01541 0.01826 0.01949 0.02065 Eigenvalues --- 0.02382 0.02727 0.02895 0.03134 0.03514 Eigenvalues --- 0.03619 0.03715 0.03820 0.04721 0.05140 Eigenvalues --- 0.05511 0.06595 0.06779 0.06853 0.07301 Eigenvalues --- 0.07471 0.07925 0.08606 0.09484 0.09948 Eigenvalues --- 0.10471 0.11771 0.12372 0.14284 0.15746 Eigenvalues --- 0.16177 0.18097 0.18781 0.19305 0.21194 Eigenvalues --- 0.23744 0.26857 0.27742 0.29677 0.30050 Eigenvalues --- 0.32219 0.33410 0.34376 0.35339 0.35868 Eigenvalues --- 0.35887 0.36018 0.36141 0.36315 0.36722 Eigenvalues --- 0.37076 0.38622 0.46396 0.54238 0.56716 Eigenvalues --- 0.64939 1.01149 1.036691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D15 D74 D6 1 0.50166 0.47896 -0.16198 0.16179 0.15390 D55 D8 R17 D71 D14 1 -0.14775 -0.14712 0.14177 0.14100 -0.13988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04079 -0.00280 -0.00115 -0.08037 2 R2 0.04395 -0.00549 -0.00146 -0.00148 3 R3 -0.00315 -0.00408 -0.00043 0.00190 4 R4 0.02999 -0.10216 0.00065 0.00456 5 R5 0.00713 -0.01925 -0.00023 0.00694 6 R6 -0.34017 0.47896 0.00092 0.01021 7 R7 -0.00310 -0.00461 -0.00104 0.01541 8 R8 0.00976 -0.02447 0.00064 0.01826 9 R9 -0.39016 0.50166 0.00115 0.01949 10 R10 0.00418 -0.00655 0.00057 0.02065 11 R11 -0.00454 -0.00489 0.00027 0.02382 12 R12 0.31726 0.00119 0.00010 0.02727 13 R13 0.21011 0.09234 0.00068 0.02895 14 R14 0.04475 -0.07646 -0.00061 0.03134 15 R15 -0.00642 -0.00207 0.00028 0.03514 16 R16 0.00671 -0.00720 -0.00083 0.03619 17 R17 -0.23084 0.14177 0.00002 0.03715 18 R18 -0.00726 0.00870 -0.00054 0.03820 19 R19 0.04819 -0.07484 0.00065 0.04721 20 R20 -0.00717 0.00906 -0.00008 0.05140 21 R21 -0.00566 -0.00267 0.00003 0.05511 22 R22 0.01813 -0.00091 -0.00018 0.06595 23 R23 -0.01736 0.00779 0.00071 0.06779 24 R24 -0.01187 0.01366 -0.00003 0.06853 25 R25 -0.15319 0.08714 0.00075 0.07301 26 R26 -0.01456 0.00885 -0.00161 0.07471 27 R27 -0.01160 0.01463 -0.00086 0.07925 28 A1 0.05016 -0.01254 0.00090 0.08606 29 A2 0.02360 0.05588 -0.00014 0.09484 30 A3 -0.10877 0.00951 0.00237 0.09948 31 A4 0.01948 -0.09632 -0.00104 0.10471 32 A5 0.01627 0.01863 -0.00016 0.11771 33 A6 0.03490 -0.00364 -0.00073 0.12372 34 A7 0.06928 -0.05641 -0.00062 0.14284 35 A8 0.01683 0.05514 0.00016 0.15746 36 A9 0.02528 0.01406 0.00063 0.16177 37 A10 0.01534 0.00229 -0.00076 0.18097 38 A11 -0.10613 0.00319 -0.00030 0.18781 39 A12 0.02708 -0.09937 0.00025 0.19305 40 A13 0.07598 -0.03960 0.00307 0.21194 41 A14 -0.04873 -0.00793 0.00297 0.23744 42 A15 0.06083 -0.01633 0.00384 0.26857 43 A16 -0.01372 0.02424 0.00277 0.27742 44 A17 -0.04331 -0.01209 -0.00219 0.29677 45 A18 0.05497 -0.01376 -0.00629 0.30050 46 A19 -0.01198 0.02594 0.00080 0.32219 47 A20 -0.06474 0.05316 -0.00392 0.33410 48 A21 -0.06537 0.03350 -0.01686 0.34376 49 A22 0.03983 -0.07039 0.00207 0.35339 50 A23 0.02720 -0.02705 0.00347 0.35868 51 A24 0.02979 -0.05563 0.00099 0.35887 52 A25 0.04721 0.02611 -0.00157 0.36018 53 A26 -0.11856 0.02257 0.00467 0.36141 54 A27 0.03393 0.00887 -0.00392 0.36315 55 A28 0.03836 0.02808 -0.00028 0.36722 56 A29 -0.01424 -0.00211 -0.00022 0.37076 57 A30 -0.02214 -0.02851 0.00170 0.38622 58 A31 0.04416 0.02229 0.00248 0.46396 59 A32 -0.02425 -0.02561 -0.00541 0.54238 60 A33 -0.01886 0.00109 -0.00035 0.56716 61 A34 0.02825 -0.07800 -0.00246 0.64939 62 A35 0.06724 -0.04741 -0.00008 1.01149 63 A36 0.00214 -0.04030 -0.00074 1.03669 64 A37 0.04396 0.02998 0.000001000.00000 65 A38 -0.11551 0.02720 0.000001000.00000 66 A39 0.03187 0.01113 0.000001000.00000 67 A40 0.00066 0.00720 0.000001000.00000 68 A41 -0.01518 -0.02033 0.000001000.00000 69 A42 0.03919 0.01300 0.000001000.00000 70 A43 0.01551 -0.00975 0.000001000.00000 71 A44 -0.03870 0.00565 0.000001000.00000 72 A45 -0.00280 0.00300 0.000001000.00000 73 A46 -0.09777 0.05769 0.000001000.00000 74 A47 0.01964 0.02589 0.000001000.00000 75 A48 0.00523 -0.00610 0.000001000.00000 76 A49 0.00517 -0.02107 0.000001000.00000 77 A50 -0.02831 0.00628 0.000001000.00000 78 A51 0.00206 -0.00525 0.000001000.00000 79 A52 -0.00392 -0.00189 0.000001000.00000 80 A53 -0.06032 0.02239 0.000001000.00000 81 D1 -0.14147 0.03382 0.000001000.00000 82 D2 -0.08334 0.03382 0.000001000.00000 83 D3 0.14417 -0.03807 0.000001000.00000 84 D4 0.08213 -0.02049 0.000001000.00000 85 D5 -0.00271 0.01326 0.000001000.00000 86 D6 -0.16050 0.15390 0.000001000.00000 87 D7 -0.05918 0.11617 0.000001000.00000 88 D8 0.16278 -0.14712 0.000001000.00000 89 D9 0.00499 -0.00648 0.000001000.00000 90 D10 0.10632 -0.04422 0.000001000.00000 91 D11 0.06128 -0.08969 0.000001000.00000 92 D12 -0.09651 0.05095 0.000001000.00000 93 D13 0.00481 0.01321 0.000001000.00000 94 D14 0.01865 -0.13988 0.000001000.00000 95 D15 0.09702 -0.16198 0.000001000.00000 96 D16 -0.09228 0.02781 0.000001000.00000 97 D17 -0.01392 0.00572 0.000001000.00000 98 D18 -0.01848 0.00660 0.000001000.00000 99 D19 0.05989 -0.01549 0.000001000.00000 100 D20 0.09943 0.00830 0.000001000.00000 101 D21 0.04263 -0.00407 0.000001000.00000 102 D22 -0.01230 0.00909 0.000001000.00000 103 D23 0.05959 -0.01387 0.000001000.00000 104 D24 0.00278 -0.02624 0.000001000.00000 105 D25 -0.05215 -0.01308 0.000001000.00000 106 D26 -0.00175 -0.00838 0.000001000.00000 107 D27 -0.05856 -0.02075 0.000001000.00000 108 D28 -0.11349 -0.00759 0.000001000.00000 109 D29 0.08440 -0.01665 0.000001000.00000 110 D30 0.01226 -0.01760 0.000001000.00000 111 D31 -0.02335 0.13376 0.000001000.00000 112 D32 -0.09549 0.13282 0.000001000.00000 113 D33 0.03103 -0.00802 0.000001000.00000 114 D34 -0.04111 -0.00897 0.000001000.00000 115 D35 -0.06694 -0.00989 0.000001000.00000 116 D36 -0.00651 -0.00169 0.000001000.00000 117 D37 0.04244 -0.01255 0.000001000.00000 118 D38 -0.09951 -0.03053 0.000001000.00000 119 D39 -0.03909 -0.02233 0.000001000.00000 120 D40 0.00987 -0.03320 0.000001000.00000 121 D41 -0.00514 -0.00945 0.000001000.00000 122 D42 0.05528 -0.00126 0.000001000.00000 123 D43 0.10424 -0.01212 0.000001000.00000 124 D44 -0.03206 0.00803 0.000001000.00000 125 D45 0.04496 0.00886 0.000001000.00000 126 D46 0.03917 0.00954 0.000001000.00000 127 D47 -0.04318 0.03271 0.000001000.00000 128 D48 0.02370 -0.00586 0.000001000.00000 129 D49 -0.08520 0.00889 0.000001000.00000 130 D50 0.04072 -0.02215 0.000001000.00000 131 D51 0.05244 -0.04244 0.000001000.00000 132 D52 -0.02221 0.04679 0.000001000.00000 133 D53 -0.01048 0.02650 0.000001000.00000 134 D54 0.08208 -0.12746 0.000001000.00000 135 D55 0.09381 -0.14775 0.000001000.00000 136 D56 -0.02614 0.00054 0.000001000.00000 137 D57 -0.03649 0.01984 0.000001000.00000 138 D58 -0.04850 0.02180 0.000001000.00000 139 D59 -0.06652 0.11368 0.000001000.00000 140 D60 -0.07687 0.13297 0.000001000.00000 141 D61 -0.08888 0.13494 0.000001000.00000 142 D62 0.02936 -0.05754 0.000001000.00000 143 D63 0.01901 -0.03825 0.000001000.00000 144 D64 0.00699 -0.03628 0.000001000.00000 145 D65 0.01070 -0.01692 0.000001000.00000 146 D66 0.01823 -0.03551 0.000001000.00000 147 D67 -0.00181 0.00086 0.000001000.00000 148 D68 0.00572 -0.01774 0.000001000.00000 149 D69 -0.07794 0.05472 0.000001000.00000 150 D70 0.02402 -0.04466 0.000001000.00000 151 D71 -0.07563 0.14100 0.000001000.00000 152 D72 -0.08510 0.07551 0.000001000.00000 153 D73 0.01686 -0.02387 0.000001000.00000 154 D74 -0.08279 0.16179 0.000001000.00000 155 D75 0.04564 -0.01653 0.000001000.00000 156 D76 0.02684 0.00586 0.000001000.00000 157 D77 0.02781 -0.01138 0.000001000.00000 158 D78 0.04513 -0.12384 0.000001000.00000 159 D79 0.02632 -0.10145 0.000001000.00000 160 D80 0.02729 -0.11869 0.000001000.00000 161 D81 -0.04488 0.05754 0.000001000.00000 162 D82 -0.06369 0.07993 0.000001000.00000 163 D83 -0.06272 0.06269 0.000001000.00000 164 D84 -0.02531 0.06357 0.000001000.00000 165 D85 -0.03421 0.03777 0.000001000.00000 166 D86 -0.04890 0.03890 0.000001000.00000 167 D87 0.02179 -0.01477 0.000001000.00000 168 D88 0.02224 -0.03018 0.000001000.00000 169 D89 0.04217 -0.02845 0.000001000.00000 170 D90 0.02123 0.00704 0.000001000.00000 171 D91 0.02168 -0.00838 0.000001000.00000 172 D92 0.04162 -0.00665 0.000001000.00000 173 D93 0.01620 0.00022 0.000001000.00000 174 D94 0.01665 -0.01520 0.000001000.00000 175 D95 0.03658 -0.01347 0.000001000.00000 176 D96 0.07480 -0.05891 0.000001000.00000 177 D97 0.08351 -0.02566 0.000001000.00000 178 D98 0.06811 -0.02959 0.000001000.00000 RFO step: Lambda0=1.652014288D-05 Lambda=-3.18103383D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.04565884 RMS(Int)= 0.00325068 Iteration 2 RMS(Cart)= 0.00276157 RMS(Int)= 0.00148291 Iteration 3 RMS(Cart)= 0.00002072 RMS(Int)= 0.00148281 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00148281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66501 -0.00129 0.00000 0.00053 -0.00069 2.66432 R2 2.66401 -0.00076 0.00000 0.00462 0.00241 2.66642 R3 2.06550 0.00023 0.00000 -0.00127 -0.00127 2.06423 R4 2.65631 0.00483 0.00000 0.00282 0.00356 2.65987 R5 2.82601 -0.00628 0.00000 -0.00505 -0.00549 2.82052 R6 4.08702 0.00107 0.00000 0.01990 0.01943 4.10646 R7 2.06513 -0.00045 0.00000 0.00016 0.00016 2.06529 R8 2.82979 -0.00742 0.00000 -0.00888 -0.00932 2.82047 R9 4.09112 0.00105 0.00000 0.00045 0.00216 4.09328 R10 2.30649 -0.00022 0.00000 0.00103 -0.00240 2.30409 R11 2.30660 -0.00070 0.00000 0.00032 -0.00079 2.30581 R12 4.89309 0.00137 0.00000 0.12938 0.13116 5.02425 R13 5.39208 -0.00047 0.00000 -0.21166 -0.21216 5.17991 R14 2.62414 0.00513 0.00000 -0.00462 -0.00486 2.61928 R15 2.08719 -0.00161 0.00000 -0.00131 -0.00131 2.08588 R16 2.84912 -0.01223 0.00000 -0.01111 -0.01114 2.83797 R17 2.65081 -0.00710 0.00000 -0.00162 -0.00221 2.64860 R18 2.07721 0.00032 0.00000 -0.00062 -0.00062 2.07660 R19 2.63359 0.00030 0.00000 -0.00100 -0.00130 2.63229 R20 2.07651 -0.00006 0.00000 0.00125 0.00125 2.07776 R21 2.08160 0.00002 0.00000 0.00113 0.00113 2.08273 R22 2.82591 -0.00428 0.00000 -0.00305 -0.00241 2.82349 R23 2.13150 -0.00217 0.00000 -0.00287 -0.00111 2.13038 R24 2.12983 -0.00320 0.00000 0.00366 0.00366 2.13349 R25 2.88732 -0.00394 0.00000 -0.00602 -0.00398 2.88335 R26 2.12072 -0.00029 0.00000 0.00244 0.00260 2.12332 R27 2.12789 -0.00047 0.00000 0.00232 0.00232 2.13021 A1 1.87384 0.00383 0.00000 0.00461 0.00456 1.87840 A2 2.18639 0.00104 0.00000 0.01253 0.01280 2.19919 A3 2.10350 -0.00076 0.00000 -0.00958 -0.00995 2.09355 A4 1.53774 0.00040 0.00000 0.00649 0.00709 1.54482 A5 1.86764 -0.00011 0.00000 -0.00017 -0.00001 1.86763 A6 1.88745 -0.00111 0.00000 -0.01023 -0.01088 1.87657 A7 1.77705 0.00033 0.00000 -0.00299 -0.00314 1.77390 A8 2.19398 0.00035 0.00000 0.00308 0.00318 2.19717 A9 1.86139 0.00141 0.00000 0.00485 0.00347 1.86486 A10 1.86864 -0.00160 0.00000 0.00793 0.00761 1.87625 A11 2.10892 -0.00161 0.00000 0.00982 0.01034 2.11926 A12 1.57849 0.00108 0.00000 -0.01272 -0.01250 1.56599 A13 1.73646 -0.00008 0.00000 -0.03047 -0.02990 1.70656 A14 1.91189 -0.00270 0.00000 -0.00475 -0.00396 1.90793 A15 2.02239 0.00218 0.00000 0.00461 0.00034 2.02272 A16 2.34858 0.00052 0.00000 0.00012 0.00362 2.35220 A17 1.90998 -0.00242 0.00000 -0.00456 -0.00442 1.90556 A18 2.02204 0.00178 0.00000 0.00089 -0.00045 2.02160 A19 2.35116 0.00065 0.00000 0.00378 0.00471 2.35586 A20 1.04417 -0.00040 0.00000 0.04161 0.04195 1.08612 A21 1.18141 -0.00053 0.00000 -0.03718 -0.03861 1.14280 A22 1.61391 0.00042 0.00000 -0.00602 -0.00594 1.60796 A23 1.72632 -0.00097 0.00000 -0.02805 -0.02646 1.69987 A24 1.70355 0.00116 0.00000 0.03037 0.02886 1.73241 A25 2.09008 0.00083 0.00000 0.01357 0.01320 2.10328 A26 2.11007 -0.00097 0.00000 -0.01103 -0.01067 2.09941 A27 2.02122 -0.00010 0.00000 -0.00123 -0.00116 2.02006 A28 2.06701 0.00027 0.00000 -0.00515 -0.00537 2.06164 A29 2.10134 0.00065 0.00000 0.00373 0.00384 2.10518 A30 2.10326 -0.00086 0.00000 0.00025 0.00045 2.10370 A31 2.05717 -0.00046 0.00000 0.00915 0.00875 2.06592 A32 2.10576 -0.00010 0.00000 -0.00566 -0.00538 2.10039 A33 2.11243 0.00053 0.00000 -0.00511 -0.00500 2.10743 A34 1.60595 0.00158 0.00000 0.01268 0.01332 1.61927 A35 1.68970 -0.00062 0.00000 -0.00048 -0.00012 1.68958 A36 1.78155 -0.00035 0.00000 -0.03928 -0.04050 1.74105 A37 2.11012 0.00010 0.00000 -0.00671 -0.00712 2.10300 A38 2.06998 -0.00116 0.00000 0.01478 0.01445 2.08444 A39 2.02846 0.00078 0.00000 0.00250 0.00299 2.03144 A40 1.91907 -0.00055 0.00000 0.01270 0.00879 1.92786 A41 1.90190 -0.00108 0.00000 -0.02201 -0.01925 1.88265 A42 1.96785 0.00168 0.00000 0.01531 0.01202 1.97987 A43 1.85210 0.00032 0.00000 -0.00439 -0.00624 1.84586 A44 1.89759 0.00034 0.00000 0.01533 0.02191 1.91950 A45 1.92179 -0.00079 0.00000 -0.01800 -0.01909 1.90271 A46 2.26310 0.00024 0.00000 -0.07078 -0.07343 2.18966 A47 1.97574 0.00048 0.00000 0.00477 0.00207 1.97782 A48 1.92449 -0.00017 0.00000 0.00621 0.00582 1.93031 A49 1.86480 -0.00023 0.00000 0.00755 0.00901 1.87381 A50 1.91667 0.00048 0.00000 0.00720 0.01036 1.92703 A51 1.90604 -0.00046 0.00000 -0.00765 -0.00805 1.89799 A52 1.87257 -0.00016 0.00000 -0.01980 -0.02111 1.85145 A53 2.09763 -0.00024 0.00000 0.07600 0.07739 2.17502 D1 0.00110 0.00039 0.00000 -0.02477 -0.02505 -0.02395 D2 -3.11693 0.00063 0.00000 -0.02438 -0.02485 3.14141 D3 0.00433 -0.00070 0.00000 0.02314 0.02344 0.02777 D4 -3.14144 -0.00036 0.00000 0.04441 0.04447 -3.09696 D5 -0.00532 -0.00032 0.00000 -0.03886 -0.03882 -0.04413 D6 2.62831 -0.00046 0.00000 -0.00094 -0.00091 2.62740 D7 -1.80876 -0.00062 0.00000 -0.02994 -0.02998 -1.83873 D8 -2.62497 -0.00034 0.00000 -0.04041 -0.04041 -2.66538 D9 0.00866 -0.00048 0.00000 -0.00250 -0.00250 0.00616 D10 1.85478 -0.00064 0.00000 -0.03150 -0.03157 1.82321 D11 1.75579 -0.00018 0.00000 -0.03247 -0.03213 1.72366 D12 -1.89378 -0.00032 0.00000 0.00544 0.00578 -1.88800 D13 -0.04766 -0.00048 0.00000 -0.02356 -0.02329 -0.07094 D14 -2.65784 0.00013 0.00000 -0.02186 -0.02219 -2.68003 D15 0.48904 -0.00030 0.00000 -0.04878 -0.04893 0.44011 D16 -0.00839 0.00078 0.00000 -0.01263 -0.01278 -0.02117 D17 3.13848 0.00034 0.00000 -0.03954 -0.03952 3.09896 D18 1.97030 -0.00035 0.00000 -0.02527 -0.02612 1.94418 D19 -1.16601 -0.00079 0.00000 -0.05219 -0.05286 -1.21887 D20 1.20983 0.00061 0.00000 0.04345 0.04333 1.25316 D21 -0.90983 0.00032 0.00000 0.04826 0.04837 -0.86147 D22 -2.98199 -0.00022 0.00000 0.05573 0.05503 -2.92696 D23 -1.00091 -0.00043 0.00000 0.02961 0.02917 -0.97173 D24 -3.12058 -0.00072 0.00000 0.03441 0.03421 -3.08636 D25 1.09045 -0.00126 0.00000 0.04188 0.04087 1.13133 D26 -2.96478 -0.00005 0.00000 0.03482 0.03443 -2.93034 D27 1.19874 -0.00034 0.00000 0.03963 0.03947 1.23821 D28 -0.87342 -0.00088 0.00000 0.04710 0.04613 -0.82728 D29 -0.00637 0.00009 0.00000 0.01698 0.01712 0.01075 D30 3.10546 -0.00019 0.00000 0.01655 0.01676 3.12223 D31 2.65725 0.00059 0.00000 0.05037 0.05057 2.70782 D32 -0.51410 0.00030 0.00000 0.04994 0.05021 -0.46389 D33 -1.94604 0.00144 0.00000 0.01870 0.01933 -1.92671 D34 1.16580 0.00116 0.00000 0.01827 0.01897 1.18477 D35 1.07366 -0.00036 0.00000 0.02420 0.02423 1.09789 D36 -3.10407 0.00043 0.00000 0.03281 0.03304 -3.07103 D37 -1.04905 0.00039 0.00000 0.03250 0.03232 -1.01673 D38 -1.15685 -0.00077 0.00000 0.02395 0.02390 -1.13296 D39 0.94861 0.00003 0.00000 0.03256 0.03270 0.98131 D40 3.00362 -0.00001 0.00000 0.03224 0.03199 3.03561 D41 3.00758 0.00067 0.00000 0.01987 0.01846 3.02605 D42 -1.17014 0.00146 0.00000 0.02848 0.02727 -1.14287 D43 0.88488 0.00142 0.00000 0.02816 0.02656 0.91143 D44 1.47292 0.00051 0.00000 -0.02139 -0.01810 1.45482 D45 -1.63751 0.00086 0.00000 -0.02082 -0.01767 -1.65518 D46 -1.61537 0.00026 0.00000 0.02403 0.02390 -1.59147 D47 1.52069 0.00070 0.00000 0.05222 0.05195 1.57263 D48 1.18094 -0.00049 0.00000 -0.15991 -0.15748 1.02346 D49 -0.70157 -0.00016 0.00000 -0.04081 -0.04107 -0.74264 D50 -1.16930 -0.00151 0.00000 -0.01681 -0.01669 -1.18599 D51 1.81020 -0.00118 0.00000 -0.02497 -0.02399 1.78621 D52 -2.94477 -0.00076 0.00000 0.01718 0.01572 -2.92904 D53 0.03473 -0.00043 0.00000 0.00902 0.00842 0.04315 D54 0.58270 -0.00004 0.00000 0.01348 0.01183 0.59453 D55 -2.72098 0.00029 0.00000 0.00533 0.00453 -2.71646 D56 -0.83036 -0.00038 0.00000 -0.12728 -0.13191 -0.96227 D57 -2.85354 0.00016 0.00000 -0.11654 -0.11831 -2.97186 D58 1.29030 0.00081 0.00000 -0.08810 -0.08835 1.20196 D59 -2.53212 -0.00139 0.00000 -0.13666 -0.14022 -2.67234 D60 1.72788 -0.00085 0.00000 -0.12592 -0.12662 1.60126 D61 -0.41146 -0.00021 0.00000 -0.09748 -0.09665 -0.50811 D62 0.98092 -0.00090 0.00000 -0.14346 -0.14711 0.83381 D63 -1.04227 -0.00036 0.00000 -0.13271 -0.13351 -1.17578 D64 3.10158 0.00029 0.00000 -0.10428 -0.10354 2.99804 D65 -0.05826 0.00062 0.00000 0.02524 0.02564 -0.03263 D66 2.95063 0.00044 0.00000 0.01124 0.01215 2.96279 D67 -3.03758 0.00014 0.00000 0.03307 0.03261 -3.00497 D68 -0.02868 -0.00004 0.00000 0.01907 0.01912 -0.00956 D69 1.22459 0.00049 0.00000 -0.01981 -0.01957 1.20503 D70 2.95545 0.00074 0.00000 -0.01350 -0.01260 2.94285 D71 -0.60673 0.00019 0.00000 0.01554 0.01697 -0.58977 D72 -1.78377 0.00072 0.00000 -0.00571 -0.00600 -1.78977 D73 -0.05292 0.00097 0.00000 0.00059 0.00097 -0.05195 D74 2.66809 0.00043 0.00000 0.02963 0.03053 2.69862 D75 -1.00240 -0.00125 0.00000 -0.09895 -0.09937 -1.10177 D76 1.15249 -0.00040 0.00000 -0.08136 -0.07972 1.07277 D77 -3.10116 -0.00081 0.00000 -0.09738 -0.09670 3.08532 D78 0.72663 0.00006 0.00000 -0.10254 -0.10356 0.62307 D79 2.88152 0.00090 0.00000 -0.08496 -0.08392 2.79761 D80 -1.37213 0.00050 0.00000 -0.10098 -0.10089 -1.47302 D81 -2.81617 -0.00060 0.00000 -0.07723 -0.07774 -2.89392 D82 -0.66128 0.00025 0.00000 -0.05965 -0.05810 -0.71937 D83 1.36825 -0.00016 0.00000 -0.07566 -0.07507 1.29318 D84 0.06251 0.00149 0.00000 0.17818 0.17298 0.23549 D85 2.11685 0.00010 0.00000 0.15625 0.15122 2.26807 D86 -2.09961 -0.00048 0.00000 0.14059 0.13651 -1.96309 D87 -0.21423 0.00036 0.00000 0.13024 0.13079 -0.08344 D88 -2.37342 -0.00012 0.00000 0.11327 0.11366 -2.25976 D89 1.86087 0.00006 0.00000 0.13755 0.13796 1.99883 D90 1.91856 0.00102 0.00000 0.16744 0.16677 2.08533 D91 -0.24063 0.00053 0.00000 0.15047 0.14964 -0.09099 D92 -2.28952 0.00072 0.00000 0.17476 0.17393 -2.11559 D93 -2.34239 0.00115 0.00000 0.16095 0.16091 -2.18147 D94 1.78161 0.00067 0.00000 0.14398 0.14379 1.92540 D95 -0.26728 0.00086 0.00000 0.16827 0.16808 -0.09920 D96 -0.55130 -0.00005 0.00000 0.04130 0.04395 -0.50736 D97 1.63755 0.00078 0.00000 0.05687 0.05831 1.69586 D98 -2.57598 0.00041 0.00000 0.04019 0.04211 -2.53386 Item Value Threshold Converged? Maximum Force 0.012229 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.239750 0.001800 NO RMS Displacement 0.045890 0.001200 NO Predicted change in Energy=-2.597746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040387 -0.017073 0.352374 2 6 0 0.254607 0.740456 -1.003960 3 1 0 -0.093784 1.420341 -1.784724 4 6 0 0.265900 -0.665225 -1.075447 5 1 0 -0.108539 -1.267461 -1.907039 6 6 0 1.399847 -1.132539 -0.224904 7 6 0 1.385997 1.141571 -0.116950 8 8 0 1.850133 -2.223148 0.082405 9 8 0 1.854940 2.204692 0.255487 10 6 0 -1.352051 -1.393665 0.166916 11 6 0 -2.307099 -0.774154 -0.623818 12 6 0 -2.353420 0.626654 -0.628450 13 6 0 -1.465636 1.320930 0.190165 14 1 0 -1.144079 -2.471731 0.053360 15 1 0 -2.898281 -1.354677 -1.345659 16 1 0 -2.975982 1.159398 -1.361599 17 1 0 -1.339062 2.410276 0.080633 18 6 0 -0.943189 -0.785046 1.477560 19 1 0 0.109674 -1.089243 1.741874 20 1 0 -1.600705 -1.224115 2.283489 21 6 0 -1.069391 0.735253 1.506368 22 1 0 -0.115495 1.200722 1.875059 23 1 0 -1.864329 1.018704 2.253657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366960 0.000000 3 H 3.344852 1.092343 0.000000 4 C 2.368033 1.407543 2.232047 0.000000 5 H 3.359509 2.231402 2.690624 1.092902 0.000000 6 C 1.409896 2.329508 3.343825 1.492528 2.263406 7 C 1.411009 1.492556 2.246984 2.331919 3.352833 8 O 2.230660 3.536783 4.532107 2.505502 2.950868 9 O 2.231596 2.508239 2.928343 3.540178 4.537358 10 C 3.665793 2.916637 3.648392 2.166069 2.421475 11 C 4.519597 3.000148 3.325999 2.614605 2.593005 12 C 4.547740 2.637378 2.659485 2.954589 3.203428 13 C 3.756163 2.173043 2.406666 2.923149 3.597185 14 H 4.031821 3.659561 4.430564 2.554547 2.523048 15 H 5.391006 3.800926 3.969723 3.249676 2.847001 16 H 5.430078 3.277212 2.924754 3.731076 3.795968 17 H 4.169717 2.550376 2.451580 3.656656 4.357840 18 C 3.279871 3.149573 4.028364 2.827384 3.519215 19 H 2.609198 3.302788 4.333163 2.853331 3.659774 20 H 4.294614 4.255472 5.080779 3.883172 4.448479 21 C 3.401237 2.838087 3.500348 3.226470 4.072523 22 H 2.906789 2.938974 3.666431 3.511796 4.516219 23 H 4.464809 3.896072 4.427715 4.296095 5.061693 6 7 8 9 10 6 C 0.000000 7 C 2.276712 0.000000 8 O 1.219272 3.402425 0.000000 9 O 3.402205 1.220182 4.431224 0.000000 10 C 2.791890 3.742313 3.308953 4.820873 0.000000 11 C 3.745533 4.191166 4.458802 5.193195 1.386063 12 C 4.164687 3.809201 5.128016 4.580595 2.391032 13 C 3.795099 2.873725 4.854526 3.436790 2.717069 14 H 2.888325 4.414322 3.004654 5.559128 1.103800 15 H 4.447396 5.108426 5.033989 6.150276 2.163384 16 H 5.068819 4.536114 6.067796 5.200521 3.389932 17 H 4.488486 3.012407 5.624907 3.205384 3.804941 18 C 2.917010 3.417517 3.437622 4.273351 1.501790 19 H 2.352581 3.171870 2.658717 4.013143 2.170209 20 H 3.911999 4.503217 4.213209 5.273614 2.137863 21 C 3.547264 2.971394 4.393566 3.503665 2.531071 22 H 3.485715 2.495211 4.335918 2.741093 3.343301 23 H 4.628817 4.024859 5.387130 4.385455 3.230548 11 12 13 14 15 11 C 0.000000 12 C 1.401581 0.000000 13 C 2.400001 1.392950 0.000000 14 H 2.166323 3.395197 3.808726 0.000000 15 H 1.098889 2.176450 3.401485 2.506449 0.000000 16 H 2.174936 1.099503 2.171453 4.306167 2.515326 17 H 3.402049 2.170951 1.102131 4.885975 4.317446 18 C 2.505227 2.901194 2.522989 2.216666 3.481010 19 H 3.396553 3.824862 3.270832 2.516793 4.318693 20 H 3.025540 3.531474 3.298106 2.595868 3.856354 21 C 2.889277 2.493586 1.494128 3.521585 3.980792 22 H 3.866219 3.406672 2.162452 4.226521 4.964573 23 H 3.419101 2.949484 2.123275 4.188461 4.433630 16 17 18 19 20 16 H 0.000000 17 H 2.514803 0.000000 18 C 3.996741 3.509730 0.000000 19 H 4.920285 4.135842 1.127350 0.000000 20 H 4.567186 4.257913 1.128995 1.799148 0.000000 21 C 3.469902 2.216110 1.525801 2.185050 2.173784 22 H 4.319727 2.485981 2.187774 2.304860 2.872716 23 H 3.784923 2.633327 2.168949 2.932925 2.258456 21 22 23 21 C 0.000000 22 H 1.123615 0.000000 23 H 1.127259 1.798578 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 8 0 -2.076808 0.005925 0.275323 2 6 0 -0.284956 -0.703983 -1.098648 3 1 0 0.064785 -1.349728 -1.907293 4 6 0 -0.282844 0.703548 -1.104023 5 1 0 0.105028 1.340590 -1.902877 6 6 0 -1.420668 1.141142 -0.242913 7 6 0 -1.428429 -1.135558 -0.241947 8 8 0 -1.864015 2.220339 0.111206 9 8 0 -1.910538 -2.210499 0.075726 10 6 0 1.329573 1.357458 0.186081 11 6 0 2.286560 0.766730 -0.624097 12 6 0 2.320251 -0.632691 -0.694201 13 6 0 1.418371 -1.356189 0.082634 14 1 0 1.132464 2.441593 0.121460 15 1 0 2.889901 1.374876 -1.312352 16 1 0 2.945011 -1.136301 -1.445839 17 1 0 1.283012 -2.437939 -0.079189 18 6 0 0.902602 0.691870 1.462819 19 1 0 -0.149966 0.993295 1.731446 20 1 0 1.556260 1.086350 2.294533 21 6 0 1.014765 -0.829234 1.421229 22 1 0 0.053187 -1.302431 1.758814 23 1 0 1.799863 -1.154994 2.161644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197284 0.8808506 0.6759573 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 470.5047752565 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.002571 0.001608 0.008846 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496421446529E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002573197 0.000665567 -0.003159526 2 6 0.004124337 0.000901727 -0.000264418 3 1 -0.000267132 0.000267852 -0.000186803 4 6 0.005141765 0.000389355 0.001568167 5 1 0.001551410 -0.000340941 0.000405478 6 6 -0.003081333 0.001644168 -0.000701899 7 6 -0.001178546 -0.001155667 -0.000459049 8 8 0.001555890 -0.003060363 -0.000616096 9 8 -0.001020924 0.000494204 0.000220341 10 6 0.006296989 -0.000986747 0.013014526 11 6 -0.003966657 0.006891991 -0.002166159 12 6 -0.001923412 -0.001766656 0.001713480 13 6 0.000661283 -0.002470656 0.002822253 14 1 -0.000243462 0.000828064 0.001087440 15 1 -0.000293937 0.000397417 -0.000948314 16 1 0.000482500 -0.000314213 -0.000421586 17 1 -0.000493104 -0.000226408 0.001047795 18 6 -0.001969885 -0.001188577 -0.004382179 19 1 -0.002559808 0.000406447 -0.000799016 20 1 0.000593358 0.000649132 -0.002742779 21 6 -0.001441779 -0.001628264 -0.002710699 22 1 0.000376488 -0.000734076 -0.001461253 23 1 0.000229156 0.000336642 -0.000859704 ------------------------------------------------------------------- Cartesian Forces: Max 0.013014526 RMS 0.002579447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009313183 RMS 0.001259278 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 22 28 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08027 -0.00671 0.00214 0.00520 0.00718 Eigenvalues --- 0.01072 0.01576 0.01812 0.01970 0.02055 Eigenvalues --- 0.02351 0.02693 0.02912 0.03155 0.03451 Eigenvalues --- 0.03628 0.03685 0.03709 0.04740 0.05170 Eigenvalues --- 0.05439 0.06626 0.06787 0.06932 0.07379 Eigenvalues --- 0.07508 0.07968 0.08613 0.09518 0.09884 Eigenvalues --- 0.10438 0.11769 0.12228 0.14375 0.15720 Eigenvalues --- 0.16159 0.18377 0.18712 0.19174 0.21278 Eigenvalues --- 0.23839 0.27244 0.27719 0.29727 0.30269 Eigenvalues --- 0.32516 0.33292 0.35033 0.35397 0.35883 Eigenvalues --- 0.35919 0.36028 0.36205 0.36477 0.36749 Eigenvalues --- 0.37077 0.38629 0.46575 0.54280 0.56761 Eigenvalues --- 0.65010 1.01841 1.034001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D15 D6 1 0.50055 0.47920 0.16261 -0.15515 0.15272 D8 D71 D55 R17 D61 1 -0.15076 0.14643 -0.14406 0.14336 0.13511 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04096 -0.00267 0.00078 -0.08027 2 R2 0.04333 -0.00519 -0.00043 -0.00671 3 R3 -0.00293 -0.00417 -0.00072 0.00214 4 R4 0.02839 -0.10175 0.00006 0.00520 5 R5 0.00810 -0.01897 -0.00028 0.00718 6 R6 -0.34275 0.47920 -0.00026 0.01072 7 R7 -0.00307 -0.00444 -0.00038 0.01576 8 R8 0.00651 -0.02140 0.00043 0.01812 9 R9 -0.38719 0.50055 0.00057 0.01970 10 R10 -0.00058 -0.00597 0.00066 0.02055 11 R11 -0.00443 -0.00497 0.00051 0.02351 12 R12 0.30002 -0.00628 0.00042 0.02693 13 R13 0.24155 0.07362 0.00022 0.02912 14 R14 0.04495 -0.07936 0.00020 0.03155 15 R15 -0.00616 -0.00197 -0.00004 0.03451 16 R16 0.01021 -0.00627 0.00075 0.03628 17 R17 -0.23043 0.14336 -0.00044 0.03685 18 R18 -0.00708 0.00851 -0.00014 0.03709 19 R19 0.04845 -0.07525 0.00019 0.04740 20 R20 -0.00724 0.00911 0.00051 0.05170 21 R21 -0.00573 -0.00263 0.00028 0.05439 22 R22 0.01655 -0.00007 0.00016 0.06626 23 R23 -0.01455 0.00752 0.00026 0.06787 24 R24 -0.01220 0.01442 0.00003 0.06932 25 R25 -0.15267 0.08820 -0.00027 0.07379 26 R26 -0.01547 0.00946 -0.00100 0.07508 27 R27 -0.01175 0.01486 -0.00148 0.07968 28 A1 0.04751 -0.01254 0.00129 0.08613 29 A2 0.02301 0.05519 0.00109 0.09518 30 A3 -0.10584 0.00681 0.00178 0.09884 31 A4 0.01555 -0.09592 -0.00098 0.10438 32 A5 0.01549 0.01951 0.00100 0.11769 33 A6 0.03730 -0.00353 -0.00116 0.12228 34 A7 0.07078 -0.05421 0.00098 0.14375 35 A8 0.01811 0.05311 0.00019 0.15720 36 A9 0.02532 0.01291 0.00066 0.16159 37 A10 0.01331 0.00313 0.00045 0.18377 38 A11 -0.10483 0.00238 -0.00157 0.18712 39 A12 0.02828 -0.10155 0.00005 0.19174 40 A13 0.07925 -0.04051 -0.00236 0.21278 41 A14 -0.04851 -0.00719 0.00144 0.23839 42 A15 0.06000 -0.01801 0.00370 0.27244 43 A16 -0.01312 0.02504 0.00234 0.27719 44 A17 -0.04406 -0.01147 -0.00337 0.29727 45 A18 0.05540 -0.01420 -0.00372 0.30269 46 A19 -0.01003 0.02535 0.00065 0.32516 47 A20 -0.07144 0.05598 -0.00072 0.33292 48 A21 -0.05826 0.03712 -0.00857 0.35033 49 A22 0.03904 -0.07024 0.00450 0.35397 50 A23 0.03277 -0.02951 0.00060 0.35883 51 A24 0.02569 -0.05733 0.00300 0.35919 52 A25 0.04663 0.02587 -0.00138 0.36028 53 A26 -0.11691 0.02390 0.00294 0.36205 54 A27 0.03392 0.00862 -0.00721 0.36477 55 A28 0.03898 0.02800 -0.00049 0.36749 56 A29 -0.01497 -0.00235 0.00036 0.37077 57 A30 -0.02181 -0.02793 0.00324 0.38629 58 A31 0.04341 0.02391 0.00134 0.46575 59 A32 -0.02385 -0.02586 -0.00314 0.54280 60 A33 -0.01803 0.00013 0.00021 0.56761 61 A34 0.02297 -0.07797 -0.00380 0.65010 62 A35 0.06704 -0.04835 0.00203 1.01841 63 A36 0.00990 -0.04270 0.00126 1.03400 64 A37 0.04593 0.02853 0.000001000.00000 65 A38 -0.11756 0.02551 0.000001000.00000 66 A39 0.03375 0.01062 0.000001000.00000 67 A40 0.00144 0.00250 0.000001000.00000 68 A41 -0.00850 -0.02064 0.000001000.00000 69 A42 0.03286 0.01783 0.000001000.00000 70 A43 0.01092 -0.00751 0.000001000.00000 71 A44 -0.03788 0.00413 0.000001000.00000 72 A45 0.00042 0.00137 0.000001000.00000 73 A46 -0.08209 0.05107 0.000001000.00000 74 A47 0.02370 0.02230 0.000001000.00000 75 A48 0.00212 -0.00340 0.000001000.00000 76 A49 0.00192 -0.01984 0.000001000.00000 77 A50 -0.03008 0.00694 0.000001000.00000 78 A51 0.00130 -0.00417 0.000001000.00000 79 A52 0.00058 -0.00447 0.000001000.00000 80 A53 -0.07543 0.02859 0.000001000.00000 81 D1 -0.13904 0.03765 0.000001000.00000 82 D2 -0.08146 0.04283 0.000001000.00000 83 D3 0.14140 -0.04129 0.000001000.00000 84 D4 0.07728 -0.02588 0.000001000.00000 85 D5 0.00129 0.00747 0.000001000.00000 86 D6 -0.15997 0.15272 0.000001000.00000 87 D7 -0.05591 0.11379 0.000001000.00000 88 D8 0.16547 -0.15076 0.000001000.00000 89 D9 0.00420 -0.00551 0.000001000.00000 90 D10 0.10827 -0.04444 0.000001000.00000 91 D11 0.06257 -0.09634 0.000001000.00000 92 D12 -0.09869 0.04891 0.000001000.00000 93 D13 0.00537 0.00998 0.000001000.00000 94 D14 0.02005 -0.13485 0.000001000.00000 95 D15 0.10244 -0.15515 0.000001000.00000 96 D16 -0.08939 0.02883 0.000001000.00000 97 D17 -0.00700 0.00853 0.000001000.00000 98 D18 -0.01331 0.00916 0.000001000.00000 99 D19 0.06908 -0.01114 0.000001000.00000 100 D20 0.09426 0.01348 0.000001000.00000 101 D21 0.03512 0.00391 0.000001000.00000 102 D22 -0.01965 0.01517 0.000001000.00000 103 D23 0.05598 -0.00856 0.000001000.00000 104 D24 -0.00317 -0.01813 0.000001000.00000 105 D25 -0.05793 -0.00687 0.000001000.00000 106 D26 -0.00435 -0.00585 0.000001000.00000 107 D27 -0.06350 -0.01542 0.000001000.00000 108 D28 -0.11826 -0.00417 0.000001000.00000 109 D29 0.08280 -0.01944 0.000001000.00000 110 D30 0.01109 -0.02701 0.000001000.00000 111 D31 -0.03165 0.13435 0.000001000.00000 112 D32 -0.10336 0.12678 0.000001000.00000 113 D33 0.03195 -0.01094 0.000001000.00000 114 D34 -0.03976 -0.01851 0.000001000.00000 115 D35 -0.06942 -0.00590 0.000001000.00000 116 D36 -0.01127 0.00455 0.000001000.00000 117 D37 0.03822 -0.00724 0.000001000.00000 118 D38 -0.10325 -0.02360 0.000001000.00000 119 D39 -0.04510 -0.01315 0.000001000.00000 120 D40 0.00439 -0.02495 0.000001000.00000 121 D41 -0.00783 -0.00681 0.000001000.00000 122 D42 0.05033 0.00363 0.000001000.00000 123 D43 0.09982 -0.00816 0.000001000.00000 124 D44 -0.02823 0.00141 0.000001000.00000 125 D45 0.04846 0.00916 0.000001000.00000 126 D46 0.03588 0.00464 0.000001000.00000 127 D47 -0.04962 0.02588 0.000001000.00000 128 D48 0.04892 -0.00519 0.000001000.00000 129 D49 -0.07895 0.01421 0.000001000.00000 130 D50 0.04260 -0.02057 0.000001000.00000 131 D51 0.05516 -0.03840 0.000001000.00000 132 D52 -0.02586 0.05278 0.000001000.00000 133 D53 -0.01329 0.03495 0.000001000.00000 134 D54 0.07728 -0.12623 0.000001000.00000 135 D55 0.08985 -0.14406 0.000001000.00000 136 D56 -0.01567 0.00210 0.000001000.00000 137 D57 -0.02466 0.02136 0.000001000.00000 138 D58 -0.04011 0.02272 0.000001000.00000 139 D59 -0.04881 0.11450 0.000001000.00000 140 D60 -0.05780 0.13375 0.000001000.00000 141 D61 -0.07325 0.13511 0.000001000.00000 142 D62 0.04492 -0.05978 0.000001000.00000 143 D63 0.03593 -0.04052 0.000001000.00000 144 D64 0.02048 -0.03916 0.000001000.00000 145 D65 0.00472 -0.01767 0.000001000.00000 146 D66 0.01506 -0.03155 0.000001000.00000 147 D67 -0.00852 -0.00244 0.000001000.00000 148 D68 0.00182 -0.01631 0.000001000.00000 149 D69 -0.07356 0.05539 0.000001000.00000 150 D70 0.02560 -0.04415 0.000001000.00000 151 D71 -0.07765 0.14643 0.000001000.00000 152 D72 -0.08346 0.07157 0.000001000.00000 153 D73 0.01569 -0.02796 0.000001000.00000 154 D74 -0.08755 0.16261 0.000001000.00000 155 D75 0.05776 -0.01806 0.000001000.00000 156 D76 0.03745 0.00528 0.000001000.00000 157 D77 0.04034 -0.01300 0.000001000.00000 158 D78 0.05998 -0.12872 0.000001000.00000 159 D79 0.03967 -0.10538 0.000001000.00000 160 D80 0.04256 -0.12366 0.000001000.00000 161 D81 -0.03466 0.05800 0.000001000.00000 162 D82 -0.05497 0.08134 0.000001000.00000 163 D83 -0.05208 0.06306 0.000001000.00000 164 D84 -0.05622 0.06609 0.000001000.00000 165 D85 -0.05944 0.03882 0.000001000.00000 166 D86 -0.07212 0.03835 0.000001000.00000 167 D87 0.00602 -0.01029 0.000001000.00000 168 D88 0.00893 -0.02797 0.000001000.00000 169 D89 0.02430 -0.02405 0.000001000.00000 170 D90 0.00283 0.00929 0.000001000.00000 171 D91 0.00574 -0.00839 0.000001000.00000 172 D92 0.02110 -0.00447 0.000001000.00000 173 D93 -0.00488 0.00334 0.000001000.00000 174 D94 -0.00197 -0.01434 0.000001000.00000 175 D95 0.01339 -0.01042 0.000001000.00000 176 D96 0.06844 -0.06406 0.000001000.00000 177 D97 0.07854 -0.03249 0.000001000.00000 178 D98 0.06476 -0.03639 0.000001000.00000 RFO step: Lambda0=7.531855693D-06 Lambda=-6.74502777D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.05459476 RMS(Int)= 0.00336831 Iteration 2 RMS(Cart)= 0.00311322 RMS(Int)= 0.00112739 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00112736 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66432 -0.00118 0.00000 -0.00179 -0.00041 2.66391 R2 2.66642 -0.00150 0.00000 0.00146 0.00245 2.66887 R3 2.06423 0.00039 0.00000 0.00237 0.00237 2.06660 R4 2.65987 0.00061 0.00000 0.00537 0.00428 2.66415 R5 2.82052 -0.00368 0.00000 -0.01153 -0.01223 2.80829 R6 4.10646 0.00215 0.00000 0.01383 0.01265 4.11910 R7 2.06529 -0.00065 0.00000 -0.00261 -0.00261 2.06268 R8 2.82047 -0.00431 0.00000 -0.01680 -0.01624 2.80423 R9 4.09328 0.00276 0.00000 0.02379 0.02237 4.11565 R10 2.30409 0.00238 0.00000 0.00191 0.00340 2.30749 R11 2.30581 -0.00001 0.00000 -0.00081 0.00046 2.30627 R12 5.02425 0.00094 0.00000 0.12736 0.12750 5.15175 R13 5.17991 -0.00066 0.00000 -0.21867 -0.21843 4.96149 R14 2.61928 0.00629 0.00000 0.03583 0.03637 2.65565 R15 2.08588 -0.00097 0.00000 -0.00181 -0.00181 2.08407 R16 2.83797 -0.00931 0.00000 -0.03873 -0.03947 2.79850 R17 2.64860 -0.00425 0.00000 -0.02063 -0.01970 2.62890 R18 2.07660 0.00057 0.00000 0.00242 0.00242 2.07902 R19 2.63229 -0.00114 0.00000 -0.00613 -0.00579 2.62650 R20 2.07776 -0.00014 0.00000 -0.00050 -0.00050 2.07726 R21 2.08273 -0.00038 0.00000 -0.00133 -0.00133 2.08139 R22 2.82349 -0.00406 0.00000 -0.02031 -0.02000 2.80349 R23 2.13038 -0.00167 0.00000 -0.00457 -0.00461 2.12577 R24 2.13349 -0.00256 0.00000 -0.00774 -0.00774 2.12575 R25 2.88335 -0.00218 0.00000 -0.01598 -0.01722 2.86612 R26 2.12332 -0.00063 0.00000 -0.00020 -0.00046 2.12286 R27 2.13021 -0.00065 0.00000 -0.00141 -0.00141 2.12880 A1 1.87840 0.00168 0.00000 0.00970 0.00970 1.88810 A2 2.19919 0.00073 0.00000 0.00783 0.00738 2.20657 A3 2.09355 -0.00022 0.00000 -0.00347 -0.00377 2.08978 A4 1.54482 0.00006 0.00000 -0.01809 -0.01630 1.52853 A5 1.86763 -0.00039 0.00000 -0.00585 -0.00456 1.86307 A6 1.87657 -0.00048 0.00000 -0.00429 -0.00583 1.87074 A7 1.77390 0.00020 0.00000 0.02899 0.02743 1.80133 A8 2.19717 0.00006 0.00000 -0.00052 -0.00058 2.19659 A9 1.86486 0.00120 0.00000 0.01253 0.01235 1.87721 A10 1.87625 -0.00095 0.00000 -0.01016 -0.01215 1.86410 A11 2.11926 -0.00119 0.00000 0.00186 0.00211 2.12137 A12 1.56599 0.00105 0.00000 0.02728 0.02833 1.59432 A13 1.70656 -0.00055 0.00000 -0.05330 -0.05355 1.65301 A14 1.90793 -0.00164 0.00000 -0.01216 -0.01265 1.89528 A15 2.02272 0.00131 0.00000 0.00903 0.01013 2.03286 A16 2.35220 0.00033 0.00000 0.00305 0.00241 2.35460 A17 1.90556 -0.00085 0.00000 -0.00387 -0.00465 1.90091 A18 2.02160 0.00084 0.00000 0.00035 0.00264 2.02423 A19 2.35586 0.00000 0.00000 0.00383 0.00218 2.35804 A20 1.08612 -0.00073 0.00000 -0.04695 -0.04833 1.03779 A21 1.14280 -0.00045 0.00000 0.06033 0.05853 1.20133 A22 1.60796 0.00008 0.00000 -0.01299 -0.01202 1.59595 A23 1.69987 -0.00023 0.00000 -0.00786 -0.00750 1.69237 A24 1.73241 0.00066 0.00000 0.01576 0.01405 1.74646 A25 2.10328 0.00067 0.00000 0.01349 0.01363 2.11691 A26 2.09941 -0.00082 0.00000 -0.00627 -0.00636 2.09305 A27 2.02006 -0.00004 0.00000 -0.00502 -0.00492 2.01514 A28 2.06164 -0.00018 0.00000 -0.00222 -0.00270 2.05894 A29 2.10518 0.00088 0.00000 0.00753 0.00779 2.11297 A30 2.10370 -0.00066 0.00000 -0.00452 -0.00442 2.09928 A31 2.06592 -0.00050 0.00000 -0.00314 -0.00366 2.06226 A32 2.10039 0.00006 0.00000 0.00087 0.00103 2.10142 A33 2.10743 0.00043 0.00000 0.00255 0.00281 2.11024 A34 1.61927 0.00144 0.00000 0.02606 0.02691 1.64617 A35 1.68958 -0.00023 0.00000 -0.00244 -0.00213 1.68745 A36 1.74105 -0.00050 0.00000 -0.02111 -0.02287 1.71818 A37 2.10300 -0.00030 0.00000 -0.00506 -0.00493 2.09807 A38 2.08444 -0.00034 0.00000 0.00074 0.00073 2.08517 A39 2.03144 0.00035 0.00000 0.00301 0.00311 2.03456 A40 1.92786 -0.00061 0.00000 -0.00534 -0.00473 1.92312 A41 1.88265 -0.00064 0.00000 -0.00546 -0.00628 1.87637 A42 1.97987 0.00064 0.00000 0.00364 0.00411 1.98398 A43 1.84586 0.00029 0.00000 0.00457 0.00593 1.85179 A44 1.91950 0.00044 0.00000 0.00275 0.00010 1.91960 A45 1.90271 -0.00015 0.00000 -0.00019 0.00099 1.90370 A46 2.18966 0.00096 0.00000 -0.04851 -0.05054 2.13912 A47 1.97782 0.00095 0.00000 0.00366 0.00350 1.98132 A48 1.93031 -0.00035 0.00000 -0.00395 -0.00232 1.92799 A49 1.87381 -0.00075 0.00000 -0.00461 -0.00523 1.86858 A50 1.92703 -0.00015 0.00000 0.00913 0.00598 1.93300 A51 1.89799 -0.00001 0.00000 -0.00166 -0.00030 1.89770 A52 1.85145 0.00026 0.00000 -0.00346 -0.00239 1.84906 A53 2.17502 0.00060 0.00000 0.04520 0.04174 2.21676 D1 -0.02395 0.00041 0.00000 0.00348 0.00426 -0.01969 D2 3.14141 0.00026 0.00000 0.00617 0.00768 -3.13409 D3 0.02777 -0.00041 0.00000 -0.01229 -0.01296 0.01480 D4 -3.09696 -0.00043 0.00000 -0.02786 -0.02929 -3.12625 D5 -0.04413 0.00022 0.00000 -0.04996 -0.05008 -0.09422 D6 2.62740 0.00009 0.00000 -0.01904 -0.01784 2.60956 D7 -1.83873 -0.00041 0.00000 -0.07764 -0.07749 -1.91622 D8 -2.66538 0.00011 0.00000 -0.04521 -0.04636 -2.71174 D9 0.00616 -0.00002 0.00000 -0.01429 -0.01412 -0.00797 D10 1.82321 -0.00053 0.00000 -0.07289 -0.07377 1.74944 D11 1.72366 0.00025 0.00000 -0.07366 -0.07293 1.65073 D12 -1.88800 0.00012 0.00000 -0.04274 -0.04069 -1.92868 D13 -0.07094 -0.00039 0.00000 -0.10134 -0.10034 -0.17128 D14 -2.68003 -0.00016 0.00000 0.01746 0.01668 -2.66335 D15 0.44011 -0.00012 0.00000 0.03719 0.03745 0.47756 D16 -0.02117 0.00029 0.00000 0.01714 0.01726 -0.00391 D17 3.09896 0.00032 0.00000 0.03687 0.03803 3.13699 D18 1.94418 -0.00029 0.00000 0.02245 0.02068 1.96486 D19 -1.21887 -0.00025 0.00000 0.04218 0.04145 -1.17742 D20 1.25316 -0.00034 0.00000 0.08114 0.08161 1.33477 D21 -0.86147 -0.00025 0.00000 0.08220 0.08220 -0.77927 D22 -2.92696 -0.00045 0.00000 0.08451 0.08454 -2.84242 D23 -0.97173 -0.00104 0.00000 0.08051 0.08088 -0.89085 D24 -3.08636 -0.00095 0.00000 0.08156 0.08147 -3.00489 D25 1.13133 -0.00114 0.00000 0.08388 0.08381 1.21514 D26 -2.93034 -0.00053 0.00000 0.07617 0.07633 -2.85401 D27 1.23821 -0.00044 0.00000 0.07722 0.07692 1.31513 D28 -0.82728 -0.00064 0.00000 0.07954 0.07926 -0.74802 D29 0.01075 -0.00025 0.00000 0.00717 0.00656 0.01731 D30 3.12223 -0.00006 0.00000 0.00380 0.00230 3.12453 D31 2.70782 0.00000 0.00000 0.03544 0.03606 2.74388 D32 -0.46389 0.00019 0.00000 0.03207 0.03181 -0.43208 D33 -1.92671 0.00067 0.00000 0.03492 0.03656 -1.89015 D34 1.18477 0.00086 0.00000 0.03154 0.03231 1.21707 D35 1.09789 -0.00058 0.00000 0.08163 0.08103 1.17891 D36 -3.07103 0.00009 0.00000 0.09211 0.09200 -2.97903 D37 -1.01673 0.00014 0.00000 0.08857 0.08820 -0.92853 D38 -1.13296 -0.00083 0.00000 0.07382 0.07342 -1.05954 D39 0.98131 -0.00016 0.00000 0.08431 0.08439 1.06570 D40 3.03561 -0.00010 0.00000 0.08077 0.08059 3.11620 D41 3.02605 0.00025 0.00000 0.07184 0.07170 3.09775 D42 -1.14287 0.00092 0.00000 0.08232 0.08267 -1.06020 D43 0.91143 0.00098 0.00000 0.07878 0.07887 0.99030 D44 1.45482 0.00079 0.00000 -0.07680 -0.07662 1.37821 D45 -1.65518 0.00062 0.00000 -0.07298 -0.07181 -1.72699 D46 -1.59147 -0.00011 0.00000 -0.06011 -0.05925 -1.65072 D47 1.57263 -0.00013 0.00000 -0.08078 -0.08104 1.49160 D48 1.02346 0.00047 0.00000 0.10221 0.10084 1.12431 D49 -0.74264 -0.00069 0.00000 0.11983 0.12054 -0.62210 D50 -1.18599 -0.00071 0.00000 0.00268 0.00436 -1.18163 D51 1.78621 -0.00054 0.00000 0.00740 0.00840 1.79461 D52 -2.92904 -0.00058 0.00000 0.01783 0.01871 -2.91033 D53 0.04315 -0.00041 0.00000 0.02256 0.02276 0.06591 D54 0.59453 -0.00002 0.00000 0.01223 0.01254 0.60707 D55 -2.71646 0.00014 0.00000 0.01695 0.01659 -2.69987 D56 -0.96227 -0.00022 0.00000 0.00314 0.00535 -0.95692 D57 -2.97186 0.00012 0.00000 0.00360 0.00430 -2.96756 D58 1.20196 0.00036 0.00000 0.00534 0.00485 1.20681 D59 -2.67234 -0.00051 0.00000 0.01041 0.01261 -2.65973 D60 1.60126 -0.00017 0.00000 0.01087 0.01156 1.61282 D61 -0.50811 0.00007 0.00000 0.01261 0.01211 -0.49600 D62 0.83381 -0.00014 0.00000 0.00113 0.00283 0.83664 D63 -1.17578 0.00020 0.00000 0.00159 0.00178 -1.17400 D64 2.99804 0.00043 0.00000 0.00334 0.00232 3.00036 D65 -0.03263 0.00038 0.00000 -0.02374 -0.02361 -0.05624 D66 2.96279 0.00029 0.00000 -0.02130 -0.02193 2.94085 D67 -3.00497 0.00006 0.00000 -0.02968 -0.02886 -3.03382 D68 -0.00956 -0.00003 0.00000 -0.02723 -0.02718 -0.03674 D69 1.20503 0.00024 0.00000 0.00324 0.00150 1.20652 D70 2.94285 0.00079 0.00000 0.01541 0.01448 2.95732 D71 -0.58977 0.00004 0.00000 0.01227 0.01204 -0.57772 D72 -1.78977 0.00037 0.00000 0.00093 -0.00003 -1.78980 D73 -0.05195 0.00092 0.00000 0.01310 0.01295 -0.03900 D74 2.69862 0.00017 0.00000 0.00996 0.01052 2.70914 D75 -1.10177 -0.00060 0.00000 -0.00147 -0.00094 -1.10271 D76 1.07277 -0.00036 0.00000 0.01029 0.00782 1.08058 D77 3.08532 -0.00066 0.00000 0.00150 0.00085 3.08618 D78 0.62307 0.00070 0.00000 0.01679 0.01721 0.64027 D79 2.79761 0.00094 0.00000 0.02855 0.02597 2.82357 D80 -1.47302 0.00064 0.00000 0.01976 0.01900 -1.45402 D81 -2.89392 -0.00016 0.00000 0.01202 0.01312 -2.88080 D82 -0.71937 0.00008 0.00000 0.02378 0.02188 -0.69750 D83 1.29318 -0.00021 0.00000 0.01500 0.01491 1.30810 D84 0.23549 0.00041 0.00000 -0.07999 -0.07749 0.15799 D85 2.26807 -0.00049 0.00000 -0.08656 -0.08398 2.18409 D86 -1.96309 -0.00029 0.00000 -0.08284 -0.07944 -2.04253 D87 -0.08344 0.00023 0.00000 -0.02085 -0.02081 -0.10425 D88 -2.25976 0.00010 0.00000 -0.02551 -0.02510 -2.28485 D89 1.99883 -0.00012 0.00000 -0.02548 -0.02539 1.97344 D90 2.08533 0.00023 0.00000 -0.02306 -0.02394 2.06139 D91 -0.09099 0.00010 0.00000 -0.02772 -0.02823 -0.11922 D92 -2.11559 -0.00012 0.00000 -0.02769 -0.02852 -2.14411 D93 -2.18147 0.00074 0.00000 -0.01615 -0.01619 -2.19767 D94 1.92540 0.00061 0.00000 -0.02081 -0.02048 1.90491 D95 -0.09920 0.00038 0.00000 -0.02078 -0.02078 -0.11998 D96 -0.50736 -0.00018 0.00000 -0.10772 -0.10974 -0.61710 D97 1.69586 0.00068 0.00000 -0.09914 -0.10247 1.59339 D98 -2.53386 0.00074 0.00000 -0.09834 -0.10108 -2.63494 Item Value Threshold Converged? Maximum Force 0.009313 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.277088 0.001800 NO RMS Displacement 0.054899 0.001200 NO Predicted change in Energy=-1.883518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.023698 -0.102750 0.352797 2 6 0 0.277513 0.761265 -0.976875 3 1 0 -0.037410 1.487360 -1.731572 4 6 0 0.264045 -0.642312 -1.108578 5 1 0 -0.140973 -1.201273 -1.954121 6 6 0 1.372914 -1.180114 -0.281998 7 6 0 1.394207 1.094085 -0.054558 8 8 0 1.794892 -2.297299 -0.027354 9 8 0 1.860183 2.125468 0.402115 10 6 0 -1.310683 -1.382562 0.201208 11 6 0 -2.303176 -0.792229 -0.599643 12 6 0 -2.368039 0.596820 -0.640218 13 6 0 -1.494018 1.318053 0.164576 14 1 0 -1.065583 -2.454172 0.112642 15 1 0 -2.905843 -1.396233 -1.294155 16 1 0 -2.994704 1.102842 -1.388251 17 1 0 -1.392593 2.407177 0.035516 18 6 0 -0.910844 -0.741218 1.474737 19 1 0 0.154231 -1.003753 1.723954 20 1 0 -1.541721 -1.188560 2.291608 21 6 0 -1.088283 0.765045 1.480048 22 1 0 -0.157761 1.274162 1.850032 23 1 0 -1.899606 1.031116 2.214886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358752 0.000000 3 H 3.334847 1.093598 0.000000 4 C 2.350133 1.409806 2.239307 0.000000 5 H 3.348795 2.231971 2.699814 1.091522 0.000000 6 C 1.409680 2.334890 3.347490 1.483933 2.255726 7 C 1.412307 1.486083 2.239769 2.324499 3.351684 8 O 2.238954 3.543846 4.537106 2.500304 2.943005 9 O 2.234753 2.503499 2.925861 3.534183 4.541330 10 C 3.574773 2.916546 3.686911 2.177907 2.458970 11 C 4.483789 3.035721 3.407563 2.621472 2.583998 12 C 4.556625 2.671952 2.723223 2.946638 3.149492 13 C 3.798478 2.179735 2.397029 2.924848 3.559018 14 H 3.889796 3.651026 4.471458 2.557758 2.587696 15 H 5.355924 3.858655 4.090763 3.263591 2.849222 16 H 5.446931 3.315616 3.001884 3.707185 3.711190 17 H 4.251053 2.554059 2.409395 3.654146 4.306520 18 C 3.205922 3.111278 4.001233 2.839660 3.544210 19 H 2.487325 3.228771 4.264155 2.857610 3.695185 20 H 4.201213 4.218343 5.060580 3.888502 4.470847 21 C 3.421723 2.811029 3.455513 3.241979 4.069068 22 H 2.982678 2.905844 3.589961 3.550234 4.538683 23 H 4.488356 3.872984 4.387534 4.304318 5.045490 6 7 8 9 10 6 C 0.000000 7 C 2.285643 0.000000 8 O 1.221070 3.415080 0.000000 9 O 3.410618 1.220424 4.444049 0.000000 10 C 2.734258 3.676360 3.245548 4.732972 0.000000 11 C 3.710119 4.186399 4.403056 5.181702 1.405310 12 C 4.156987 3.839891 5.107007 4.615310 2.396654 13 C 3.828781 2.905172 4.891271 3.458180 2.707078 14 H 2.779429 4.320723 2.868191 5.442150 1.102845 15 H 4.402150 5.121397 4.951122 6.163985 2.186511 16 H 5.050918 4.587085 6.029364 5.274571 3.396990 17 H 4.540650 3.081976 5.682967 3.285469 3.794244 18 C 2.914498 3.319690 3.463910 4.128801 1.480901 19 H 2.353749 3.016880 2.726189 3.801257 2.146677 20 H 3.888266 4.397117 4.211872 5.111352 2.112058 21 C 3.598046 2.937011 4.467986 3.421424 2.509403 22 H 3.593326 2.463431 4.482495 2.625506 3.332571 23 H 4.672617 4.000443 5.454841 4.315062 3.198057 11 12 13 14 15 11 C 0.000000 12 C 1.391155 0.000000 13 C 2.385804 1.389886 0.000000 14 H 2.191127 3.401727 3.796832 0.000000 15 H 1.100170 2.165439 3.389468 2.546541 0.000000 16 H 2.165966 1.099236 2.170172 4.315847 2.502424 17 H 3.386560 2.164602 1.101425 4.872946 4.303938 18 C 2.498848 2.895997 2.509424 2.193959 3.475029 19 H 3.388612 3.809592 3.246408 2.487566 4.315909 20 H 3.015995 3.530721 3.287803 2.564444 3.842090 21 C 2.868132 2.482257 1.483544 3.497666 3.958642 22 H 3.856641 3.397862 2.151341 4.212260 4.956700 23 H 3.377725 2.925690 2.109645 4.154787 4.383823 16 17 18 19 20 16 H 0.000000 17 H 2.509016 0.000000 18 C 3.992460 3.495116 0.000000 19 H 4.902994 4.108276 1.124908 0.000000 20 H 4.571985 4.247531 1.124899 1.797954 0.000000 21 C 3.460590 2.208139 1.516688 2.175310 2.163518 22 H 4.308604 2.470020 2.183973 2.302636 2.859255 23 H 3.766561 2.626835 2.160240 2.932567 2.249651 21 22 23 21 C 0.000000 22 H 1.123370 0.000000 23 H 1.126511 1.796166 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 8 0 -2.065785 -0.042769 0.265714 2 6 0 -0.271657 -0.691872 -1.121182 3 1 0 0.080288 -1.319960 -1.944345 4 6 0 -0.311710 0.717225 -1.101310 5 1 0 0.080916 1.378976 -1.875488 6 6 0 -1.450389 1.120543 -0.239451 7 6 0 -1.385127 -1.164095 -0.257683 8 8 0 -1.918801 2.187037 0.126873 9 8 0 -1.815594 -2.255548 0.078270 10 6 0 1.217380 1.370835 0.305089 11 6 0 2.241541 0.908165 -0.538669 12 6 0 2.361301 -0.464970 -0.727005 13 6 0 1.506904 -1.301235 -0.018167 14 1 0 0.931491 2.435730 0.328137 15 1 0 2.828121 1.605837 -1.154746 16 1 0 3.016017 -0.863381 -1.515000 17 1 0 1.449786 -2.373142 -0.264920 18 6 0 0.828165 0.581292 1.495972 19 1 0 -0.249223 0.775047 1.755032 20 1 0 1.431435 0.961439 2.366002 21 6 0 1.064467 -0.908988 1.342456 22 1 0 0.150374 -1.489778 1.640912 23 1 0 1.876969 -1.221931 2.057253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225615 0.8891372 0.6793673 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 471.3443514568 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.021773 0.001693 -0.018671 Ang= -3.29 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) = -0.490146877978E-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 8 0.002401827 0.000454667 0.000241040 2 6 0.000016349 -0.001648678 -0.004361686 3 1 -0.000568899 -0.001027214 -0.000056892 4 6 -0.002124423 0.001945109 -0.000837326 5 1 0.000689424 -0.000598572 -0.000270137 6 6 0.000853066 0.001029833 0.001193972 7 6 0.000755208 -0.001546364 0.002262139 8 8 0.000924971 0.001294785 -0.000802570 9 8 0.000092711 -0.000341081 -0.000230749 10 6 -0.010625345 0.001463372 -0.012258962 11 6 0.007910757 -0.012640616 0.005408916 12 6 -0.003719688 0.004076042 -0.000639926 13 6 0.002532786 0.004736151 -0.001681314 14 1 -0.001929122 0.000018953 -0.000981525 15 1 0.001620610 -0.000542893 0.000158248 16 1 -0.000140844 0.000259926 -0.000349564 17 1 -0.000049795 0.000715275 0.000914224 18 6 0.002489572 -0.000355371 0.004856504 19 1 -0.000209654 -0.000188604 0.001321211 20 1 -0.000700406 -0.000565988 0.000951689 21 6 -0.000763406 0.003521450 0.004874738 22 1 0.001040991 -0.000707707 -0.000417049 23 1 -0.000496692 0.000647525 0.000705019 ------------------------------------------------------------------- Cartesian Forces: Max 0.012640616 RMS 0.003220172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011121423 RMS 0.001473503 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08020 -0.00077 0.00248 0.00523 0.00722 Eigenvalues --- 0.01082 0.01577 0.01834 0.01989 0.02065 Eigenvalues --- 0.02331 0.02679 0.02935 0.03150 0.03394 Eigenvalues --- 0.03643 0.03687 0.03713 0.04749 0.05168 Eigenvalues --- 0.05448 0.06612 0.06674 0.06989 0.07440 Eigenvalues --- 0.07555 0.07820 0.08848 0.09567 0.09868 Eigenvalues --- 0.10505 0.11760 0.12123 0.14413 0.15730 Eigenvalues --- 0.16167 0.18192 0.18794 0.19317 0.21322 Eigenvalues --- 0.23838 0.27399 0.27650 0.29857 0.30500 Eigenvalues --- 0.32475 0.33359 0.35261 0.35589 0.35884 Eigenvalues --- 0.35966 0.36036 0.36233 0.36738 0.36924 Eigenvalues --- 0.37089 0.38623 0.46572 0.54314 0.56807 Eigenvalues --- 0.64977 1.01564 1.036171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.50282 0.47812 0.16301 -0.15497 0.15198 D15 D71 D55 R17 D31 1 -0.15004 0.14632 -0.14274 0.14158 0.13747 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04076 -0.00245 0.00333 -0.08020 2 R2 0.04556 -0.00528 -0.00065 -0.00077 3 R3 -0.00298 -0.00401 0.00023 0.00248 4 R4 0.02411 -0.10027 0.00048 0.00523 5 R5 0.01227 -0.01961 0.00020 0.00722 6 R6 -0.33020 0.47812 0.00057 0.01082 7 R7 -0.00249 -0.00457 -0.00070 0.01577 8 R8 0.00670 -0.02197 0.00012 0.01834 9 R9 -0.38685 0.50282 0.00131 0.01989 10 R10 0.00125 -0.00594 0.00153 0.02065 11 R11 -0.00628 -0.00481 0.00064 0.02331 12 R12 0.28632 0.00778 0.00068 0.02679 13 R13 0.26966 0.05119 -0.00015 0.02935 14 R14 0.03611 -0.07686 -0.00058 0.03150 15 R15 -0.00541 -0.00205 0.00047 0.03394 16 R16 0.01553 -0.00869 0.00047 0.03643 17 R17 -0.23160 0.14158 0.00051 0.03687 18 R18 -0.00678 0.00858 -0.00031 0.03713 19 R19 0.04854 -0.07645 0.00063 0.04749 20 R20 -0.00656 0.00909 0.00016 0.05168 21 R21 -0.00508 -0.00267 0.00052 0.05448 22 R22 0.01574 -0.00059 0.00040 0.06612 23 R23 -0.01221 0.00712 0.00115 0.06674 24 R24 -0.01020 0.01401 0.00059 0.06989 25 R25 -0.15438 0.08690 -0.00036 0.07440 26 R26 -0.01522 0.00941 -0.00039 0.07555 27 R27 -0.01058 0.01480 -0.00135 0.07820 28 A1 0.04693 -0.01201 0.00013 0.08848 29 A2 0.02627 0.05456 -0.00103 0.09567 30 A3 -0.10451 0.00713 0.00096 0.09868 31 A4 0.01221 -0.09648 0.00017 0.10505 32 A5 0.01280 0.02041 0.00133 0.11760 33 A6 0.03701 -0.00336 0.00066 0.12123 34 A7 0.07177 -0.05378 -0.00143 0.14413 35 A8 0.02098 0.05251 -0.00055 0.15730 36 A9 0.02964 0.01217 -0.00056 0.16167 37 A10 0.01576 0.00237 -0.00130 0.18192 38 A11 -0.10607 -0.00058 0.00190 0.18794 39 A12 0.02089 -0.09995 0.00026 0.19317 40 A13 0.08031 -0.04337 -0.00180 0.21322 41 A14 -0.04957 -0.00706 0.00047 0.23838 42 A15 0.06008 -0.01866 -0.00273 0.27399 43 A16 -0.01239 0.02554 -0.00085 0.27650 44 A17 -0.04264 -0.01278 0.00473 0.29857 45 A18 0.04978 -0.01264 0.00821 0.30500 46 A19 -0.00710 0.02541 -0.00009 0.32475 47 A20 -0.06747 0.05072 0.00190 0.33359 48 A21 -0.06526 0.04331 0.00372 0.35261 49 A22 0.03816 -0.06943 -0.00670 0.35589 50 A23 0.02953 -0.02966 -0.00031 0.35884 51 A24 0.02395 -0.05856 0.00304 0.35966 52 A25 0.04796 0.02512 0.00150 0.36036 53 A26 -0.11699 0.02335 -0.00196 0.36233 54 A27 0.03564 0.00900 0.00161 0.36738 55 A28 0.03897 0.02921 0.01108 0.36924 56 A29 -0.01572 -0.00256 -0.00369 0.37089 57 A30 -0.02160 -0.02879 -0.00177 0.38623 58 A31 0.04692 0.02200 0.00250 0.46572 59 A32 -0.02625 -0.02498 0.00438 0.54314 60 A33 -0.01928 0.00110 0.00060 0.56807 61 A34 0.01649 -0.07753 0.00130 0.64977 62 A35 0.06691 -0.04904 -0.00110 1.01564 63 A36 0.01156 -0.04317 -0.00074 1.03617 64 A37 0.04697 0.02988 0.000001000.00000 65 A38 -0.11837 0.02569 0.000001000.00000 66 A39 0.03522 0.00977 0.000001000.00000 67 A40 0.00235 0.00279 0.000001000.00000 68 A41 -0.01024 -0.01985 0.000001000.00000 69 A42 0.03652 0.01677 0.000001000.00000 70 A43 0.01226 -0.00754 0.000001000.00000 71 A44 -0.04161 0.00387 0.000001000.00000 72 A45 0.00011 0.00171 0.000001000.00000 73 A46 -0.07666 0.04472 0.000001000.00000 74 A47 0.02218 0.02429 0.000001000.00000 75 A48 0.00013 -0.00477 0.000001000.00000 76 A49 0.00500 -0.02086 0.000001000.00000 77 A50 -0.02621 0.00639 0.000001000.00000 78 A51 0.00053 -0.00450 0.000001000.00000 79 A52 -0.00209 -0.00349 0.000001000.00000 80 A53 -0.07365 0.03185 0.000001000.00000 81 D1 -0.14246 0.03790 0.000001000.00000 82 D2 -0.08434 0.04288 0.000001000.00000 83 D3 0.14843 -0.04244 0.000001000.00000 84 D4 0.08420 -0.02875 0.000001000.00000 85 D5 0.00497 0.00426 0.000001000.00000 86 D6 -0.15233 0.15198 0.000001000.00000 87 D7 -0.04624 0.10916 0.000001000.00000 88 D8 0.16545 -0.15497 0.000001000.00000 89 D9 0.00815 -0.00725 0.000001000.00000 90 D10 0.11424 -0.05007 0.000001000.00000 91 D11 0.06250 -0.10155 0.000001000.00000 92 D12 -0.09480 0.04618 0.000001000.00000 93 D13 0.01129 0.00335 0.000001000.00000 94 D14 0.00780 -0.13257 0.000001000.00000 95 D15 0.08963 -0.15004 0.000001000.00000 96 D16 -0.09612 0.03056 0.000001000.00000 97 D17 -0.01429 0.01309 0.000001000.00000 98 D18 -0.01959 0.01174 0.000001000.00000 99 D19 0.06224 -0.00573 0.000001000.00000 100 D20 0.08716 0.02403 0.000001000.00000 101 D21 0.02563 0.01552 0.000001000.00000 102 D22 -0.02869 0.02595 0.000001000.00000 103 D23 0.04805 0.00115 0.000001000.00000 104 D24 -0.01348 -0.00736 0.000001000.00000 105 D25 -0.06779 0.00307 0.000001000.00000 106 D26 -0.01135 0.00292 0.000001000.00000 107 D27 -0.07287 -0.00559 0.000001000.00000 108 D28 -0.12719 0.00484 0.000001000.00000 109 D29 0.08188 -0.01845 0.000001000.00000 110 D30 0.00986 -0.02594 0.000001000.00000 111 D31 -0.03081 0.13747 0.000001000.00000 112 D32 -0.10283 0.12998 0.000001000.00000 113 D33 0.02995 -0.00761 0.000001000.00000 114 D34 -0.04207 -0.01510 0.000001000.00000 115 D35 -0.07901 0.00424 0.000001000.00000 116 D36 -0.02124 0.01550 0.000001000.00000 117 D37 0.02917 0.00359 0.000001000.00000 118 D38 -0.11429 -0.01273 0.000001000.00000 119 D39 -0.05652 -0.00147 0.000001000.00000 120 D40 -0.00611 -0.01338 0.000001000.00000 121 D41 -0.01619 0.00242 0.000001000.00000 122 D42 0.04158 0.01368 0.000001000.00000 123 D43 0.09199 0.00177 0.000001000.00000 124 D44 -0.01905 -0.00683 0.000001000.00000 125 D45 0.05891 0.00085 0.000001000.00000 126 D46 0.05038 -0.00244 0.000001000.00000 127 D47 -0.03570 0.01594 0.000001000.00000 128 D48 0.03555 0.01364 0.000001000.00000 129 D49 -0.09579 0.03281 0.000001000.00000 130 D50 0.03868 -0.01953 0.000001000.00000 131 D51 0.04802 -0.03684 0.000001000.00000 132 D52 -0.02557 0.05530 0.000001000.00000 133 D53 -0.01623 0.03799 0.000001000.00000 134 D54 0.07134 -0.12544 0.000001000.00000 135 D55 0.08068 -0.14274 0.000001000.00000 136 D56 -0.01241 0.00365 0.000001000.00000 137 D57 -0.02249 0.02215 0.000001000.00000 138 D58 -0.03845 0.02332 0.000001000.00000 139 D59 -0.04208 0.11512 0.000001000.00000 140 D60 -0.05217 0.13362 0.000001000.00000 141 D61 -0.06813 0.13478 0.000001000.00000 142 D62 0.04439 -0.05864 0.000001000.00000 143 D63 0.03430 -0.04014 0.000001000.00000 144 D64 0.01835 -0.03897 0.000001000.00000 145 D65 0.00501 -0.01907 0.000001000.00000 146 D66 0.01431 -0.03344 0.000001000.00000 147 D67 -0.00477 -0.00444 0.000001000.00000 148 D68 0.00453 -0.01881 0.000001000.00000 149 D69 -0.07368 0.05502 0.000001000.00000 150 D70 0.02328 -0.04392 0.000001000.00000 151 D71 -0.07332 0.14632 0.000001000.00000 152 D72 -0.08247 0.07171 0.000001000.00000 153 D73 0.01449 -0.02723 0.000001000.00000 154 D74 -0.08211 0.16301 0.000001000.00000 155 D75 0.05871 -0.01810 0.000001000.00000 156 D76 0.04085 0.00511 0.000001000.00000 157 D77 0.04122 -0.01301 0.000001000.00000 158 D78 0.05555 -0.12870 0.000001000.00000 159 D79 0.03770 -0.10549 0.000001000.00000 160 D80 0.03806 -0.12361 0.000001000.00000 161 D81 -0.03337 0.05906 0.000001000.00000 162 D82 -0.05122 0.08227 0.000001000.00000 163 D83 -0.05086 0.06415 0.000001000.00000 164 D84 -0.04479 0.05485 0.000001000.00000 165 D85 -0.04893 0.02873 0.000001000.00000 166 D86 -0.06345 0.02851 0.000001000.00000 167 D87 0.00538 -0.01177 0.000001000.00000 168 D88 0.00906 -0.02910 0.000001000.00000 169 D89 0.02600 -0.02584 0.000001000.00000 170 D90 0.00308 0.00725 0.000001000.00000 171 D91 0.00676 -0.01009 0.000001000.00000 172 D92 0.02371 -0.00682 0.000001000.00000 173 D93 -0.00547 0.00133 0.000001000.00000 174 D94 -0.00179 -0.01600 0.000001000.00000 175 D95 0.01515 -0.01274 0.000001000.00000 176 D96 0.08414 -0.07794 0.000001000.00000 177 D97 0.09360 -0.04506 0.000001000.00000 178 D98 0.07934 -0.04910 0.000001000.00000 RFO step: Lambda0=1.381149286D-04 Lambda=-1.87962071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06951184 RMS(Int)= 0.00400661 Iteration 2 RMS(Cart)= 0.00394835 RMS(Int)= 0.00169423 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00169417 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00169417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 0.00001 0.00000 -0.00035 0.00133 2.66524 R2 2.66887 -0.00087 0.00000 -0.00353 -0.00211 2.66676 R3 2.06660 -0.00048 0.00000 -0.00141 -0.00141 2.06519 R4 2.66415 -0.00159 0.00000 -0.00152 -0.00306 2.66109 R5 2.80829 0.00263 0.00000 0.00567 0.00562 2.81391 R6 4.11910 0.00118 0.00000 -0.00409 -0.00553 4.11358 R7 2.06268 0.00026 0.00000 0.00123 0.00123 2.06391 R8 2.80423 0.00226 0.00000 0.00872 0.00914 2.81337 R9 4.11565 0.00152 0.00000 -0.00241 -0.00477 4.11088 R10 2.30749 -0.00116 0.00000 -0.00054 0.00161 2.30910 R11 2.30627 -0.00026 0.00000 -0.00026 0.00156 2.30783 R12 5.15175 0.00129 0.00000 -0.12810 -0.12753 5.02422 R13 4.96149 0.00053 0.00000 0.14446 0.14475 5.10623 R14 2.65565 -0.01112 0.00000 -0.01276 -0.01192 2.64373 R15 2.08407 -0.00037 0.00000 0.00071 0.00071 2.08478 R16 2.79850 0.00769 0.00000 0.01273 0.01173 2.81023 R17 2.62890 0.00807 0.00000 0.00735 0.00890 2.63781 R18 2.07902 -0.00069 0.00000 -0.00088 -0.00088 2.07814 R19 2.62650 0.00410 0.00000 -0.00099 -0.00036 2.62614 R20 2.07726 0.00044 0.00000 0.00004 0.00004 2.07730 R21 2.08139 0.00060 0.00000 0.00087 0.00087 2.08226 R22 2.80349 0.00344 0.00000 0.00625 0.00577 2.80926 R23 2.12577 0.00077 0.00000 0.00036 0.00026 2.12603 R24 2.12575 0.00131 0.00000 0.00289 0.00289 2.12864 R25 2.86612 0.00367 0.00000 0.00957 0.00767 2.87379 R26 2.12286 0.00045 0.00000 0.00082 0.00025 2.12311 R27 2.12880 0.00097 0.00000 -0.00029 -0.00029 2.12851 A1 1.88810 -0.00163 0.00000 -0.00551 -0.00517 1.88293 A2 2.20657 -0.00060 0.00000 -0.00416 -0.00473 2.20184 A3 2.08978 0.00065 0.00000 0.00843 0.00853 2.09831 A4 1.52853 0.00008 0.00000 0.02089 0.02331 1.55184 A5 1.86307 -0.00002 0.00000 0.00215 0.00336 1.86643 A6 1.87074 0.00087 0.00000 0.00484 0.00218 1.87292 A7 1.80133 -0.00106 0.00000 -0.04247 -0.04424 1.75709 A8 2.19659 0.00038 0.00000 0.00156 0.00134 2.19793 A9 1.87721 -0.00114 0.00000 -0.00749 -0.00711 1.87010 A10 1.86410 0.00084 0.00000 0.01347 0.01072 1.87481 A11 2.12137 0.00051 0.00000 -0.00854 -0.00839 2.11298 A12 1.59432 -0.00092 0.00000 -0.02703 -0.02502 1.56930 A13 1.65301 0.00086 0.00000 0.05236 0.05092 1.70394 A14 1.89528 0.00170 0.00000 0.00731 0.00641 1.90169 A15 2.03286 -0.00124 0.00000 -0.00506 -0.00369 2.02917 A16 2.35460 -0.00046 0.00000 -0.00168 -0.00235 2.35225 A17 1.90091 0.00109 0.00000 0.00351 0.00231 1.90322 A18 2.02423 -0.00091 0.00000 -0.00009 0.00201 2.02624 A19 2.35804 -0.00018 0.00000 -0.00342 -0.00440 2.35364 A20 1.03779 0.00073 0.00000 0.06205 0.05901 1.09679 A21 1.20133 0.00110 0.00000 -0.07097 -0.07442 1.12690 A22 1.59595 0.00044 0.00000 0.01626 0.01813 1.61407 A23 1.69237 0.00048 0.00000 0.00508 0.00547 1.69784 A24 1.74646 -0.00093 0.00000 -0.00697 -0.01021 1.73625 A25 2.11691 -0.00139 0.00000 -0.00799 -0.00782 2.10909 A26 2.09305 0.00129 0.00000 -0.00029 -0.00040 2.09265 A27 2.01514 0.00008 0.00000 0.00276 0.00293 2.01808 A28 2.05894 0.00100 0.00000 0.00244 0.00166 2.06060 A29 2.11297 -0.00176 0.00000 -0.00215 -0.00173 2.11124 A30 2.09928 0.00073 0.00000 0.00001 0.00023 2.09951 A31 2.06226 -0.00077 0.00000 0.00012 -0.00082 2.06144 A32 2.10142 0.00038 0.00000 -0.00069 -0.00046 2.10096 A33 2.11024 0.00026 0.00000 -0.00159 -0.00116 2.10908 A34 1.64617 -0.00156 0.00000 -0.02119 -0.01952 1.62665 A35 1.68745 0.00062 0.00000 0.00569 0.00640 1.69385 A36 1.71818 0.00092 0.00000 0.01949 0.01615 1.73432 A37 2.09807 0.00111 0.00000 0.00149 0.00183 2.09990 A38 2.08517 -0.00047 0.00000 0.00567 0.00573 2.09090 A39 2.03456 -0.00060 0.00000 -0.00838 -0.00840 2.02616 A40 1.92312 0.00025 0.00000 0.00482 0.00540 1.92852 A41 1.87637 -0.00026 0.00000 -0.00292 -0.00371 1.87266 A42 1.98398 0.00025 0.00000 -0.00361 -0.00363 1.98034 A43 1.85179 0.00022 0.00000 -0.00128 0.00075 1.85254 A44 1.91960 -0.00089 0.00000 0.00501 0.00177 1.92137 A45 1.90370 0.00046 0.00000 -0.00218 -0.00050 1.90319 A46 2.13912 0.00012 0.00000 0.05564 0.05040 2.18953 A47 1.98132 -0.00140 0.00000 0.00207 0.00163 1.98295 A48 1.92799 0.00004 0.00000 0.00168 0.00227 1.93026 A49 1.86858 0.00059 0.00000 0.00005 -0.00027 1.86831 A50 1.93300 0.00026 0.00000 -0.00479 -0.00770 1.92530 A51 1.89770 0.00054 0.00000 0.00079 0.00244 1.90013 A52 1.84906 0.00010 0.00000 0.00026 0.00197 1.85103 A53 2.21676 -0.00061 0.00000 -0.01620 -0.02287 2.19389 D1 -0.01969 0.00004 0.00000 -0.00407 -0.00292 -0.02261 D2 -3.13409 -0.00015 0.00000 -0.02161 -0.01922 3.12988 D3 0.01480 -0.00029 0.00000 0.01395 0.01297 0.02778 D4 -3.12625 0.00013 0.00000 0.02618 0.02393 -3.10232 D5 -0.09422 0.00042 0.00000 0.06786 0.06782 -0.02640 D6 2.60956 -0.00010 0.00000 0.03140 0.03340 2.64295 D7 -1.91622 0.00075 0.00000 0.09194 0.09164 -1.82458 D8 -2.71174 0.00013 0.00000 0.05239 0.05062 -2.66112 D9 -0.00797 -0.00039 0.00000 0.01593 0.01619 0.00823 D10 1.74944 0.00046 0.00000 0.07647 0.07443 1.82388 D11 1.65073 0.00096 0.00000 0.09746 0.09823 1.74896 D12 -1.92868 0.00044 0.00000 0.06100 0.06381 -1.86487 D13 -0.17128 0.00129 0.00000 0.12155 0.12205 -0.04923 D14 -2.66335 0.00060 0.00000 -0.02873 -0.02988 -2.69323 D15 0.47756 0.00005 0.00000 -0.04431 -0.04376 0.43380 D16 -0.00391 0.00043 0.00000 -0.01885 -0.01854 -0.02245 D17 3.13699 -0.00011 0.00000 -0.03443 -0.03242 3.10457 D18 1.96486 0.00094 0.00000 -0.03071 -0.03329 1.93157 D19 -1.17742 0.00040 0.00000 -0.04629 -0.04717 -1.22459 D20 1.33477 0.00041 0.00000 -0.10295 -0.10218 1.23259 D21 -0.77927 -0.00053 0.00000 -0.10151 -0.10148 -0.88075 D22 -2.84242 -0.00024 0.00000 -0.09831 -0.09788 -2.94031 D23 -0.89085 0.00087 0.00000 -0.10688 -0.10616 -0.99701 D24 -3.00489 -0.00008 0.00000 -0.10544 -0.10547 -3.11035 D25 1.21514 0.00021 0.00000 -0.10224 -0.10187 1.11327 D26 -2.85401 0.00102 0.00000 -0.09278 -0.09203 -2.94604 D27 1.31513 0.00008 0.00000 -0.09134 -0.09133 1.22380 D28 -0.74802 0.00036 0.00000 -0.08814 -0.08774 -0.83576 D29 0.01731 0.00025 0.00000 -0.00786 -0.00875 0.00855 D30 3.12453 0.00048 0.00000 0.01429 0.01185 3.13638 D31 2.74388 -0.00026 0.00000 -0.03937 -0.03822 2.70566 D32 -0.43208 -0.00003 0.00000 -0.01722 -0.01761 -0.44970 D33 -1.89015 -0.00074 0.00000 -0.03981 -0.03759 -1.92774 D34 1.21707 -0.00051 0.00000 -0.01766 -0.01698 1.20009 D35 1.17891 0.00075 0.00000 -0.10313 -0.10390 1.07501 D36 -2.97903 -0.00054 0.00000 -0.10810 -0.10816 -3.08719 D37 -0.92853 -0.00055 0.00000 -0.10549 -0.10604 -1.03457 D38 -1.05954 0.00048 0.00000 -0.09753 -0.09808 -1.15762 D39 1.06570 -0.00081 0.00000 -0.10250 -0.10233 0.96337 D40 3.11620 -0.00081 0.00000 -0.09989 -0.10021 3.01599 D41 3.09775 0.00001 0.00000 -0.09005 -0.09030 3.00744 D42 -1.06020 -0.00128 0.00000 -0.09502 -0.09456 -1.15476 D43 0.99030 -0.00129 0.00000 -0.09241 -0.09244 0.89786 D44 1.37821 0.00026 0.00000 0.09570 0.09537 1.47358 D45 -1.72699 -0.00003 0.00000 0.07206 0.07349 -1.65350 D46 -1.65072 -0.00011 0.00000 0.09130 0.09217 -1.55855 D47 1.49160 0.00047 0.00000 0.10771 0.10678 1.59838 D48 1.12431 -0.00078 0.00000 -0.14942 -0.14985 0.97445 D49 -0.62210 -0.00018 0.00000 -0.17979 -0.17858 -0.80068 D50 -1.18163 0.00035 0.00000 -0.00756 -0.00478 -1.18641 D51 1.79461 0.00021 0.00000 -0.00543 -0.00372 1.79089 D52 -2.91033 -0.00032 0.00000 -0.02263 -0.02132 -2.93165 D53 0.06591 -0.00046 0.00000 -0.02050 -0.02027 0.04564 D54 0.60707 -0.00028 0.00000 -0.00605 -0.00592 0.60115 D55 -2.69987 -0.00042 0.00000 -0.00391 -0.00487 -2.70474 D56 -0.95692 0.00036 0.00000 -0.03558 -0.03185 -0.98877 D57 -2.96756 0.00011 0.00000 -0.03496 -0.03349 -3.00104 D58 1.20681 -0.00044 0.00000 -0.02790 -0.02802 1.17879 D59 -2.65973 0.00007 0.00000 -0.05050 -0.04698 -2.70671 D60 1.61282 -0.00017 0.00000 -0.04988 -0.04862 1.56420 D61 -0.49600 -0.00073 0.00000 -0.04282 -0.04315 -0.53915 D62 0.83664 0.00043 0.00000 -0.03265 -0.03016 0.80648 D63 -1.17400 0.00019 0.00000 -0.03202 -0.03179 -1.20579 D64 3.00036 -0.00037 0.00000 -0.02497 -0.02633 2.97404 D65 -0.05624 0.00063 0.00000 0.03149 0.03146 -0.02478 D66 2.94085 -0.00034 0.00000 0.01464 0.01359 2.95445 D67 -3.03382 0.00101 0.00000 0.02959 0.03061 -3.00322 D68 -0.03674 0.00004 0.00000 0.01274 0.01274 -0.02399 D69 1.20652 -0.00096 0.00000 0.00238 -0.00061 1.20591 D70 2.95732 -0.00098 0.00000 -0.00352 -0.00461 2.95271 D71 -0.57772 -0.00101 0.00000 -0.00888 -0.00889 -0.58662 D72 -1.78980 0.00001 0.00000 0.01924 0.01728 -1.77252 D73 -0.03900 -0.00001 0.00000 0.01334 0.01328 -0.02572 D74 2.70914 -0.00004 0.00000 0.00798 0.00900 2.71813 D75 -1.10271 0.00078 0.00000 -0.03053 -0.03008 -1.13279 D76 1.08058 0.00009 0.00000 -0.03400 -0.03728 1.04330 D77 3.08618 0.00056 0.00000 -0.03280 -0.03393 3.05225 D78 0.64027 -0.00062 0.00000 -0.04235 -0.04189 0.59838 D79 2.82357 -0.00131 0.00000 -0.04581 -0.04909 2.77448 D80 -1.45402 -0.00084 0.00000 -0.04462 -0.04574 -1.49976 D81 -2.88080 -0.00027 0.00000 -0.04548 -0.04390 -2.92470 D82 -0.69750 -0.00096 0.00000 -0.04894 -0.05110 -0.74860 D83 1.30810 -0.00049 0.00000 -0.04775 -0.04775 1.26034 D84 0.15799 0.00061 0.00000 0.12536 0.12898 0.28697 D85 2.18409 0.00055 0.00000 0.12364 0.12773 2.31183 D86 -2.04253 0.00075 0.00000 0.12294 0.12848 -1.91405 D87 -0.10425 -0.00022 0.00000 0.06195 0.06178 -0.04247 D88 -2.28485 0.00059 0.00000 0.06194 0.06362 -2.22123 D89 1.97344 0.00001 0.00000 0.06386 0.06415 2.03759 D90 2.06139 -0.00040 0.00000 0.06953 0.06758 2.12897 D91 -0.11922 0.00041 0.00000 0.06952 0.06942 -0.04980 D92 -2.14411 -0.00018 0.00000 0.07144 0.06995 -2.07416 D93 -2.19767 -0.00038 0.00000 0.06955 0.06919 -2.12848 D94 1.90491 0.00043 0.00000 0.06954 0.07103 1.97594 D95 -0.11998 -0.00015 0.00000 0.07146 0.07156 -0.04842 D96 -0.61710 0.00082 0.00000 0.16607 0.16368 -0.45342 D97 1.59339 -0.00078 0.00000 0.16645 0.16176 1.75515 D98 -2.63494 0.00005 0.00000 0.16504 0.16178 -2.47317 Item Value Threshold Converged? Maximum Force 0.011121 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.301469 0.001800 NO RMS Displacement 0.069439 0.001200 NO Predicted change in Energy=-1.387787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.028989 0.007476 0.361972 2 6 0 0.255551 0.739774 -1.016038 3 1 0 -0.102035 1.409929 -1.801755 4 6 0 0.279586 -0.667123 -1.071375 5 1 0 -0.078168 -1.282149 -1.899989 6 6 0 1.403339 -1.121300 -0.206890 7 6 0 1.373106 1.158057 -0.125307 8 8 0 1.863609 -2.209321 0.105294 9 8 0 1.826018 2.230892 0.242584 10 6 0 -1.351961 -1.395613 0.169451 11 6 0 -2.316938 -0.764076 -0.622498 12 6 0 -2.359313 0.631141 -0.618307 13 6 0 -1.460712 1.311115 0.194959 14 1 0 -1.143763 -2.473021 0.055718 15 1 0 -2.918172 -1.335141 -1.344826 16 1 0 -2.976048 1.170738 -1.351003 17 1 0 -1.337821 2.401793 0.097659 18 6 0 -0.954907 -0.797772 1.471923 19 1 0 0.083024 -1.126023 1.755956 20 1 0 -1.642870 -1.219777 2.257709 21 6 0 -1.047277 0.719992 1.494813 22 1 0 -0.074927 1.164725 1.839787 23 1 0 -1.817867 1.026600 2.256960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362255 0.000000 3 H 3.345123 1.092853 0.000000 4 C 2.360080 1.408190 2.234555 0.000000 5 H 3.349584 2.231796 2.693976 1.092175 0.000000 6 C 1.410382 2.331466 3.349159 1.488769 2.255509 7 C 1.411191 1.489057 2.247211 2.328543 3.348179 8 O 2.237727 3.541242 4.538674 2.504407 2.941311 9 O 2.235851 2.504781 2.927574 3.537857 4.534094 10 C 3.665589 2.923928 3.649525 2.175383 2.432695 11 C 4.522339 3.005685 3.320051 2.636821 2.629158 12 C 4.539504 2.647169 2.665026 2.975658 3.241451 13 C 3.728992 2.176811 2.417154 2.923297 3.609052 14 H 4.038937 3.664532 4.428623 2.560767 2.525562 15 H 5.402794 3.806034 3.959144 3.278213 2.894242 16 H 5.416443 3.277372 2.918963 3.749010 3.836111 17 H 4.139810 2.557628 2.473607 3.660722 4.375929 18 C 3.283908 3.165313 4.039592 2.830089 3.517540 19 H 2.648545 3.345880 4.372940 2.871067 3.662826 20 H 4.310744 4.261603 5.076295 3.883820 4.442819 21 C 3.354761 2.828802 3.498121 3.204679 4.058623 22 H 2.819508 2.906120 3.649888 3.457775 4.469131 23 H 4.407708 3.885080 4.423142 4.283201 5.063309 6 7 8 9 10 6 C 0.000000 7 C 2.281017 0.000000 8 O 1.221923 3.410719 0.000000 9 O 3.408501 1.221248 4.442494 0.000000 10 C 2.794380 3.746212 3.317549 4.822493 0.000000 11 C 3.760425 4.190253 4.482788 5.184813 1.399001 12 C 4.171074 3.801531 5.140515 4.562601 2.396466 13 C 3.779010 2.855963 4.842791 3.413335 2.709032 14 H 2.895486 4.421779 3.019318 5.566086 1.103218 15 H 4.473934 5.110610 5.072718 6.143599 2.179383 16 H 5.073605 4.518588 6.080122 5.169457 3.396410 17 H 4.474248 2.990940 5.613518 3.171764 3.798110 18 C 2.912801 3.434539 3.435721 4.291576 1.487111 19 H 2.365591 3.228078 2.658703 4.073966 2.156121 20 H 3.919609 4.519842 4.231724 5.291600 2.115742 21 C 3.505948 2.945326 4.357166 3.479471 2.514995 22 H 3.405887 2.440991 4.260349 2.702103 3.313030 23 H 4.589139 3.984317 5.352954 4.334273 3.231389 11 12 13 14 15 11 C 0.000000 12 C 1.395867 0.000000 13 C 2.389096 1.389695 0.000000 14 H 2.181011 3.401131 3.799938 0.000000 15 H 1.099707 2.169428 3.390841 2.530775 0.000000 16 H 2.169943 1.099259 2.169320 4.314292 2.506555 17 H 3.391169 2.165932 1.101883 4.878855 4.306153 18 C 2.498573 2.895378 2.516721 2.201763 3.475235 19 H 3.398215 3.832722 3.280164 2.492031 4.320389 20 H 2.992929 3.494375 3.270097 2.582342 3.823344 21 C 2.880539 2.488897 1.486598 3.503660 3.973332 22 H 3.848342 3.397846 2.155757 4.190287 4.947235 23 H 3.427371 2.952408 2.111955 4.188941 4.445375 16 17 18 19 20 16 H 0.000000 17 H 2.509563 0.000000 18 C 3.991110 3.503205 0.000000 19 H 4.928106 4.149004 1.125044 0.000000 20 H 4.529318 4.227841 1.126428 1.799794 0.000000 21 C 3.467275 2.205654 1.520745 2.180264 2.167821 22 H 4.312503 2.481985 2.181991 2.297717 2.884260 23 H 3.792038 2.604646 2.165483 2.915163 2.253183 21 22 23 21 C 0.000000 22 H 1.123504 0.000000 23 H 1.126359 1.797485 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 8 0 -2.067819 0.006834 0.279665 2 6 0 -0.291761 -0.711261 -1.102437 3 1 0 0.063103 -1.361639 -1.905809 4 6 0 -0.290904 0.696897 -1.111868 5 1 0 0.086774 1.332214 -1.915969 6 6 0 -1.416389 1.142365 -0.245108 7 6 0 -1.426390 -1.138619 -0.237988 8 8 0 -1.861341 2.227565 0.097610 9 8 0 -1.901875 -2.214737 0.089628 10 6 0 1.338786 1.355717 0.169677 11 6 0 2.301649 0.733442 -0.632117 12 6 0 2.319910 -0.661700 -0.673221 13 6 0 1.400554 -1.351899 0.107587 14 1 0 1.150500 2.439758 0.089098 15 1 0 2.920792 1.317077 -1.328814 16 1 0 2.935518 -1.187900 -1.416532 17 1 0 1.259987 -2.436493 -0.026742 18 6 0 0.916740 0.722819 1.447494 19 1 0 -0.118531 1.059858 1.730943 20 1 0 1.602923 1.106809 2.254058 21 6 0 0.982660 -0.796275 1.421597 22 1 0 -0.001063 -1.234831 1.741311 23 1 0 1.739157 -1.141082 2.181535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202697 0.8838154 0.6767786 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 470.7902242293 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 0.027659 -0.001230 0.020632 Ang= 3.96 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) = -0.501532111101E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 8 -0.000418776 -0.000045832 -0.001224927 2 6 0.001919826 -0.000503327 -0.001294932 3 1 -0.000177997 -0.000213531 0.000150720 4 6 0.000946953 0.000477307 0.000227634 5 1 0.000430273 -0.000412708 0.000155265 6 6 0.000601499 -0.001296861 0.000396030 7 6 0.000541525 0.000544544 0.000669685 8 8 -0.000492492 0.002993025 -0.001109804 9 8 -0.000995454 -0.001951783 -0.000201949 10 6 -0.005091813 0.000983085 -0.004528925 11 6 0.004050418 -0.005735673 0.003113849 12 6 -0.002215597 0.000008801 -0.001090843 13 6 0.001780683 0.003657823 0.000501699 14 1 -0.000937122 0.000618366 -0.000390553 15 1 0.000907752 -0.000277599 -0.000017407 16 1 -0.000292838 0.000070706 -0.000172242 17 1 0.000100920 0.000485991 0.000429750 18 6 0.000076910 -0.000003917 0.001548636 19 1 -0.000755757 0.000030121 0.000238365 20 1 0.000007503 -0.000096016 0.000096045 21 6 -0.000333611 0.000569912 0.002676180 22 1 0.000578269 -0.000231620 -0.000644416 23 1 -0.000231074 0.000329186 0.000472140 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735673 RMS 0.001576415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006033580 RMS 0.000770416 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 28 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08030 -0.00186 0.00148 0.00488 0.00740 Eigenvalues --- 0.01064 0.01592 0.01784 0.01941 0.02041 Eigenvalues --- 0.02342 0.02684 0.02905 0.03166 0.03463 Eigenvalues --- 0.03606 0.03653 0.03708 0.04766 0.05175 Eigenvalues --- 0.05431 0.06633 0.06810 0.06959 0.07366 Eigenvalues --- 0.07512 0.08029 0.08576 0.09514 0.09885 Eigenvalues --- 0.10405 0.11768 0.12164 0.14419 0.15708 Eigenvalues --- 0.16152 0.18482 0.18757 0.19181 0.21326 Eigenvalues --- 0.23850 0.27375 0.27740 0.30294 0.30925 Eigenvalues --- 0.32579 0.33266 0.35295 0.35713 0.35884 Eigenvalues --- 0.36002 0.36049 0.36252 0.36755 0.37072 Eigenvalues --- 0.37661 0.38646 0.46622 0.54412 0.56783 Eigenvalues --- 0.64999 1.01835 1.032921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.50372 0.47966 0.16891 -0.15617 0.15330 D71 D15 R17 D55 D31 1 0.15038 -0.14777 0.14102 -0.13660 0.13646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04212 -0.00279 0.00219 -0.08030 2 R2 0.04373 -0.00493 -0.00089 -0.00186 3 R3 -0.00298 -0.00401 -0.00028 0.00148 4 R4 0.02668 -0.10078 0.00009 0.00488 5 R5 0.00843 -0.01981 0.00008 0.00740 6 R6 -0.34251 0.47966 0.00007 0.01064 7 R7 -0.00281 -0.00469 -0.00043 0.01592 8 R8 0.00685 -0.02234 0.00016 0.01784 9 R9 -0.38543 0.50372 0.00023 0.01941 10 R10 -0.00199 -0.00572 0.00090 0.02041 11 R11 -0.00377 -0.00505 0.00044 0.02342 12 R12 0.29968 0.00204 0.00038 0.02684 13 R13 0.25264 0.02226 -0.00008 0.02905 14 R14 0.04140 -0.07633 0.00031 0.03166 15 R15 -0.00585 -0.00209 0.00010 0.03463 16 R16 0.01392 -0.01080 0.00029 0.03606 17 R17 -0.22956 0.14102 -0.00013 0.03653 18 R18 -0.00710 0.00865 0.00003 0.03708 19 R19 0.04833 -0.07629 0.00047 0.04766 20 R20 -0.00698 0.00907 -0.00006 0.05175 21 R21 -0.00551 -0.00258 0.00018 0.05431 22 R22 0.01774 -0.00274 -0.00005 0.06633 23 R23 -0.01344 0.00707 -0.00063 0.06810 24 R24 -0.01123 0.01392 0.00031 0.06959 25 R25 -0.15265 0.08683 -0.00020 0.07366 26 R26 -0.01549 0.00994 0.00008 0.07512 27 R27 -0.01121 0.01472 -0.00127 0.08029 28 A1 0.04688 -0.01185 0.00028 0.08576 29 A2 0.02370 0.05570 -0.00090 0.09514 30 A3 -0.10647 0.00593 0.00045 0.09885 31 A4 0.01246 -0.09655 -0.00053 0.10405 32 A5 0.01752 0.01842 0.00043 0.11768 33 A6 0.03877 -0.00449 -0.00065 0.12164 34 A7 0.07161 -0.05347 -0.00096 0.14419 35 A8 0.01911 0.05306 0.00028 0.15708 36 A9 0.02403 0.01444 -0.00037 0.16152 37 A10 0.01200 0.00313 -0.00086 0.18482 38 A11 -0.10379 0.00276 0.00141 0.18757 39 A12 0.02697 -0.09936 0.00021 0.19181 40 A13 0.08064 -0.04755 0.00038 0.21326 41 A14 -0.04751 -0.00841 0.00085 0.23850 42 A15 0.05864 -0.01692 -0.00085 0.27375 43 A16 -0.01190 0.02525 -0.00068 0.27740 44 A17 -0.04509 -0.01129 -0.00222 0.30294 45 A18 0.05564 -0.01411 0.00601 0.30925 46 A19 -0.00967 0.02526 -0.00011 0.32579 47 A20 -0.07358 0.05599 0.00054 0.33266 48 A21 -0.05630 0.04371 0.00101 0.35295 49 A22 0.03749 -0.07103 -0.00173 0.35713 50 A23 0.03274 -0.03120 -0.00004 0.35884 51 A24 0.02480 -0.05541 -0.00118 0.36002 52 A25 0.04591 0.02865 0.00070 0.36049 53 A26 -0.11640 0.02337 -0.00010 0.36252 54 A27 0.03434 0.00794 -0.00043 0.36755 55 A28 0.03976 0.02745 -0.00001 0.37072 56 A29 -0.01603 -0.00092 -0.00434 0.37661 57 A30 -0.02180 -0.02822 -0.00063 0.38646 58 A31 0.04411 0.02339 0.00189 0.46622 59 A32 -0.02400 -0.02576 0.00152 0.54412 60 A33 -0.01811 0.00004 0.00008 0.56783 61 A34 0.02142 -0.07492 -0.00096 0.64999 62 A35 0.06546 -0.04748 0.00078 1.01835 63 A36 0.01084 -0.04717 -0.00373 1.03292 64 A37 0.04666 0.02794 0.000001000.00000 65 A38 -0.11931 0.02731 0.000001000.00000 66 A39 0.03508 0.01051 0.000001000.00000 67 A40 0.00143 0.00180 0.000001000.00000 68 A41 -0.00568 -0.02324 0.000001000.00000 69 A42 0.03188 0.01958 0.000001000.00000 70 A43 0.00860 -0.00542 0.000001000.00000 71 A44 -0.03711 0.00366 0.000001000.00000 72 A45 0.00045 0.00123 0.000001000.00000 73 A46 -0.07982 0.04356 0.000001000.00000 74 A47 0.02544 0.02169 0.000001000.00000 75 A48 0.00219 -0.00290 0.000001000.00000 76 A49 0.00106 -0.02000 0.000001000.00000 77 A50 -0.03193 0.00778 0.000001000.00000 78 A51 0.00088 -0.00340 0.000001000.00000 79 A52 0.00197 -0.00602 0.000001000.00000 80 A53 -0.08086 0.04011 0.000001000.00000 81 D1 -0.14053 0.04069 0.000001000.00000 82 D2 -0.08091 0.04626 0.000001000.00000 83 D3 0.14234 -0.04503 0.000001000.00000 84 D4 0.07848 -0.03432 0.000001000.00000 85 D5 -0.00063 0.00358 0.000001000.00000 86 D6 -0.16037 0.15330 0.000001000.00000 87 D7 -0.05562 0.10705 0.000001000.00000 88 D8 0.16268 -0.15617 0.000001000.00000 89 D9 0.00295 -0.00644 0.000001000.00000 90 D10 0.10770 -0.05270 0.000001000.00000 91 D11 0.05845 -0.10179 0.000001000.00000 92 D12 -0.10128 0.04793 0.000001000.00000 93 D13 0.00346 0.00168 0.000001000.00000 94 D14 0.02047 -0.13373 0.000001000.00000 95 D15 0.10192 -0.14777 0.000001000.00000 96 D16 -0.08885 0.03166 0.000001000.00000 97 D17 -0.00741 0.01763 0.000001000.00000 98 D18 -0.01173 0.01113 0.000001000.00000 99 D19 0.06972 -0.00291 0.000001000.00000 100 D20 0.09858 0.01895 0.000001000.00000 101 D21 0.03815 0.01052 0.000001000.00000 102 D22 -0.01730 0.02234 0.000001000.00000 103 D23 0.06007 -0.00302 0.000001000.00000 104 D24 -0.00036 -0.01145 0.000001000.00000 105 D25 -0.05581 0.00037 0.000001000.00000 106 D26 -0.00119 0.00018 0.000001000.00000 107 D27 -0.06163 -0.00826 0.000001000.00000 108 D28 -0.11708 0.00357 0.000001000.00000 109 D29 0.08443 -0.02067 0.000001000.00000 110 D30 0.00967 -0.02816 0.000001000.00000 111 D31 -0.02813 0.13646 0.000001000.00000 112 D32 -0.10289 0.12897 0.000001000.00000 113 D33 0.03442 -0.00968 0.000001000.00000 114 D34 -0.04034 -0.01716 0.000001000.00000 115 D35 -0.06602 -0.00014 0.000001000.00000 116 D36 -0.00852 0.01243 0.000001000.00000 117 D37 0.04129 -0.00011 0.000001000.00000 118 D38 -0.10018 -0.01857 0.000001000.00000 119 D39 -0.04267 -0.00601 0.000001000.00000 120 D40 0.00713 -0.01854 0.000001000.00000 121 D41 -0.00578 -0.00208 0.000001000.00000 122 D42 0.05173 0.01048 0.000001000.00000 123 D43 0.10153 -0.00205 0.000001000.00000 124 D44 -0.03200 -0.00542 0.000001000.00000 125 D45 0.04750 0.00240 0.000001000.00000 126 D46 0.03202 0.00345 0.000001000.00000 127 D47 -0.05305 0.01818 0.000001000.00000 128 D48 0.05796 -0.00545 0.000001000.00000 129 D49 -0.07006 0.01367 0.000001000.00000 130 D50 0.04277 -0.01923 0.000001000.00000 131 D51 0.05416 -0.03347 0.000001000.00000 132 D52 -0.02554 0.05674 0.000001000.00000 133 D53 -0.01415 0.04249 0.000001000.00000 134 D54 0.07423 -0.12235 0.000001000.00000 135 D55 0.08562 -0.13660 0.000001000.00000 136 D56 -0.01339 -0.00318 0.000001000.00000 137 D57 -0.02116 0.01535 0.000001000.00000 138 D58 -0.03750 0.01769 0.000001000.00000 139 D59 -0.04313 0.10836 0.000001000.00000 140 D60 -0.05091 0.12689 0.000001000.00000 141 D61 -0.06725 0.12923 0.000001000.00000 142 D62 0.04687 -0.06602 0.000001000.00000 143 D63 0.03909 -0.04750 0.000001000.00000 144 D64 0.02275 -0.04516 0.000001000.00000 145 D65 0.00341 -0.02001 0.000001000.00000 146 D66 0.01560 -0.03597 0.000001000.00000 147 D67 -0.00841 -0.00849 0.000001000.00000 148 D68 0.00378 -0.02445 0.000001000.00000 149 D69 -0.07296 0.05548 0.000001000.00000 150 D70 0.02403 -0.04079 0.000001000.00000 151 D71 -0.07622 0.15038 0.000001000.00000 152 D72 -0.08468 0.07401 0.000001000.00000 153 D73 0.01232 -0.02226 0.000001000.00000 154 D74 -0.08793 0.16891 0.000001000.00000 155 D75 0.06151 -0.02484 0.000001000.00000 156 D76 0.04012 -0.00032 0.000001000.00000 157 D77 0.04418 -0.02012 0.000001000.00000 158 D78 0.06240 -0.13487 0.000001000.00000 159 D79 0.04100 -0.11035 0.000001000.00000 160 D80 0.04506 -0.13015 0.000001000.00000 161 D81 -0.02927 0.05214 0.000001000.00000 162 D82 -0.05066 0.07667 0.000001000.00000 163 D83 -0.04660 0.05687 0.000001000.00000 164 D84 -0.06580 0.06812 0.000001000.00000 165 D85 -0.06699 0.03857 0.000001000.00000 166 D86 -0.08091 0.03887 0.000001000.00000 167 D87 0.00188 -0.00322 0.000001000.00000 168 D88 0.00498 -0.02190 0.000001000.00000 169 D89 0.02000 -0.01705 0.000001000.00000 170 D90 -0.00145 0.01650 0.000001000.00000 171 D91 0.00165 -0.00218 0.000001000.00000 172 D92 0.01667 0.00267 0.000001000.00000 173 D93 -0.01173 0.01274 0.000001000.00000 174 D94 -0.00862 -0.00594 0.000001000.00000 175 D95 0.00639 -0.00108 0.000001000.00000 176 D96 0.05952 -0.06356 0.000001000.00000 177 D97 0.07050 -0.03175 0.000001000.00000 178 D98 0.05607 -0.03517 0.000001000.00000 RFO step: Lambda0=5.949909618D-05 Lambda=-2.28160847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03034360 RMS(Int)= 0.00518046 Iteration 2 RMS(Cart)= 0.00469596 RMS(Int)= 0.00059556 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00059549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66524 -0.00103 0.00000 -0.00157 -0.00246 2.66278 R2 2.66676 -0.00109 0.00000 -0.00082 -0.00148 2.66528 R3 2.06519 -0.00018 0.00000 -0.00093 -0.00093 2.06426 R4 2.66109 -0.00025 0.00000 0.00571 0.00608 2.66717 R5 2.81391 -0.00054 0.00000 -0.00641 -0.00655 2.80736 R6 4.11358 0.00112 0.00000 -0.00855 -0.00793 4.10564 R7 2.06391 -0.00003 0.00000 -0.00048 -0.00048 2.06343 R8 2.81337 -0.00098 0.00000 -0.01177 -0.01198 2.80139 R9 4.11088 0.00140 0.00000 -0.00713 -0.00714 4.10374 R10 2.30910 -0.00301 0.00000 -0.00285 -0.00361 2.30549 R11 2.30783 -0.00184 0.00000 -0.00110 -0.00245 2.30537 R12 5.02422 0.00066 0.00000 0.06429 0.06454 5.08876 R13 5.10623 0.00003 0.00000 -0.27006 -0.26971 4.83653 R14 2.64373 -0.00603 0.00000 -0.03781 -0.03801 2.60572 R15 2.08478 -0.00074 0.00000 -0.00381 -0.00381 2.08097 R16 2.81023 0.00226 0.00000 0.00408 0.00430 2.81453 R17 2.63781 0.00300 0.00000 0.00199 0.00161 2.63942 R18 2.07814 -0.00034 0.00000 -0.00286 -0.00286 2.07528 R19 2.62614 0.00330 0.00000 0.02734 0.02718 2.65332 R20 2.07730 0.00031 0.00000 0.00140 0.00140 2.07869 R21 2.08226 0.00045 0.00000 0.00452 0.00452 2.08678 R22 2.80926 0.00136 0.00000 0.00724 0.00731 2.81658 R23 2.12603 -0.00036 0.00000 -0.00136 -0.00109 2.12494 R24 2.12864 0.00010 0.00000 0.00008 0.00008 2.12872 R25 2.87379 0.00090 0.00000 0.00069 0.00165 2.87545 R26 2.12311 -0.00002 0.00000 0.00296 0.00356 2.12668 R27 2.12851 0.00057 0.00000 0.00190 0.00190 2.13041 A1 1.88293 0.00007 0.00000 0.00266 0.00267 1.88560 A2 2.20184 -0.00013 0.00000 -0.00015 -0.00005 2.20179 A3 2.09831 0.00018 0.00000 0.00333 0.00367 2.10198 A4 1.55184 0.00002 0.00000 0.00737 0.00745 1.55929 A5 1.86643 0.00001 0.00000 0.00013 -0.00038 1.86605 A6 1.87292 0.00029 0.00000 -0.00546 -0.00563 1.86729 A7 1.75709 -0.00046 0.00000 -0.00947 -0.00927 1.74782 A8 2.19793 0.00038 0.00000 0.00154 0.00159 2.19952 A9 1.87010 -0.00035 0.00000 0.00061 0.00054 1.87063 A10 1.87481 0.00014 0.00000 0.00454 0.00434 1.87915 A11 2.11298 -0.00012 0.00000 -0.00101 -0.00098 2.11200 A12 1.56930 -0.00038 0.00000 0.00877 0.00889 1.57818 A13 1.70394 0.00049 0.00000 -0.01809 -0.01810 1.68584 A14 1.90169 0.00034 0.00000 -0.00037 -0.00023 1.90146 A15 2.02917 -0.00029 0.00000 0.00087 -0.00007 2.02910 A16 2.35225 -0.00005 0.00000 -0.00045 0.00034 2.35259 A17 1.90322 -0.00006 0.00000 -0.00254 -0.00226 1.90097 A18 2.02624 -0.00008 0.00000 0.00265 0.00099 2.02723 A19 2.35364 0.00014 0.00000 0.00013 0.00132 2.35497 A20 1.09679 0.00067 0.00000 0.02007 0.01984 1.11663 A21 1.12690 0.00091 0.00000 0.00741 0.00669 1.13360 A22 1.61407 0.00030 0.00000 -0.00275 -0.00266 1.61141 A23 1.69784 0.00002 0.00000 -0.00764 -0.00743 1.69041 A24 1.73625 -0.00027 0.00000 0.01780 0.01723 1.75348 A25 2.10909 -0.00074 0.00000 -0.00773 -0.00790 2.10119 A26 2.09265 0.00053 0.00000 -0.00016 -0.00019 2.09246 A27 2.01808 0.00018 0.00000 0.00505 0.00527 2.02335 A28 2.06060 0.00079 0.00000 -0.00188 -0.00210 2.05850 A29 2.11124 -0.00103 0.00000 -0.00444 -0.00436 2.10687 A30 2.09951 0.00022 0.00000 0.00721 0.00738 2.10689 A31 2.06144 -0.00061 0.00000 0.00329 0.00309 2.06454 A32 2.10096 0.00018 0.00000 -0.00470 -0.00459 2.09638 A33 2.10908 0.00038 0.00000 -0.00070 -0.00064 2.10844 A34 1.62665 -0.00075 0.00000 0.00976 0.00967 1.63632 A35 1.69385 0.00016 0.00000 0.00790 0.00849 1.70234 A36 1.73432 0.00054 0.00000 -0.02010 -0.02075 1.71357 A37 2.09990 0.00087 0.00000 0.00356 0.00336 2.10326 A38 2.09090 -0.00074 0.00000 0.00012 0.00032 2.09122 A39 2.02616 -0.00009 0.00000 -0.00280 -0.00279 2.02337 A40 1.92852 -0.00013 0.00000 -0.00189 -0.00253 1.92599 A41 1.87266 -0.00024 0.00000 -0.00529 -0.00460 1.86806 A42 1.98034 0.00063 0.00000 0.00775 0.00677 1.98711 A43 1.85254 0.00032 0.00000 0.00334 0.00279 1.85533 A44 1.92137 -0.00075 0.00000 -0.00146 0.00025 1.92161 A45 1.90319 0.00018 0.00000 -0.00283 -0.00306 1.90013 A46 2.18953 -0.00021 0.00000 -0.04295 -0.04309 2.14644 A47 1.98295 -0.00073 0.00000 -0.00830 -0.00960 1.97336 A48 1.93026 -0.00017 0.00000 -0.00035 -0.00152 1.92874 A49 1.86831 0.00040 0.00000 0.00902 0.01007 1.87838 A50 1.92530 0.00012 0.00000 -0.00010 0.00252 1.92782 A51 1.90013 0.00028 0.00000 0.00157 0.00127 1.90140 A52 1.85103 0.00018 0.00000 -0.00102 -0.00198 1.84905 A53 2.19389 -0.00056 0.00000 0.06339 0.06361 2.25750 D1 -0.02261 0.00009 0.00000 0.01194 0.01187 -0.01074 D2 3.12988 0.00002 0.00000 0.00792 0.00786 3.13773 D3 0.02778 -0.00025 0.00000 -0.01696 -0.01685 0.01093 D4 -3.10232 -0.00012 0.00000 -0.03408 -0.03405 -3.13636 D5 -0.02640 0.00023 0.00000 -0.00244 -0.00245 -0.02884 D6 2.64295 -0.00004 0.00000 -0.00033 -0.00030 2.64266 D7 -1.82458 0.00043 0.00000 -0.01855 -0.01865 -1.84323 D8 -2.66112 0.00004 0.00000 -0.01007 -0.01007 -2.67119 D9 0.00823 -0.00023 0.00000 -0.00796 -0.00792 0.00031 D10 1.82388 0.00024 0.00000 -0.02618 -0.02627 1.79760 D11 1.74896 0.00044 0.00000 0.00282 0.00283 1.75179 D12 -1.86487 0.00016 0.00000 0.00494 0.00498 -1.85989 D13 -0.04923 0.00063 0.00000 -0.01329 -0.01337 -0.06260 D14 -2.69323 0.00023 0.00000 0.00972 0.00964 -2.68358 D15 0.43380 0.00007 0.00000 0.03143 0.03144 0.46524 D16 -0.02245 0.00030 0.00000 0.01567 0.01554 -0.00691 D17 3.10457 0.00014 0.00000 0.03738 0.03734 -3.14128 D18 1.93157 0.00044 0.00000 0.00591 0.00556 1.93713 D19 -1.22459 0.00028 0.00000 0.02762 0.02736 -1.19723 D20 1.23259 0.00062 0.00000 0.02911 0.02918 1.26177 D21 -0.88075 -0.00016 0.00000 0.02265 0.02269 -0.85806 D22 -2.94031 -0.00023 0.00000 0.02814 0.02822 -2.91209 D23 -0.99701 0.00068 0.00000 0.02766 0.02765 -0.96936 D24 -3.11035 -0.00009 0.00000 0.02120 0.02116 -3.08920 D25 1.11327 -0.00017 0.00000 0.02669 0.02669 1.13996 D26 -2.94604 0.00076 0.00000 0.03319 0.03361 -2.91244 D27 1.22380 -0.00001 0.00000 0.02673 0.02711 1.25091 D28 -0.83576 -0.00008 0.00000 0.03222 0.03265 -0.80311 D29 0.00855 0.00009 0.00000 -0.00216 -0.00215 0.00640 D30 3.13638 0.00019 0.00000 0.00292 0.00292 3.13930 D31 2.70566 0.00000 0.00000 0.00063 0.00068 2.70634 D32 -0.44970 0.00010 0.00000 0.00572 0.00575 -0.44395 D33 -1.92774 -0.00016 0.00000 -0.00032 -0.00011 -1.92784 D34 1.20009 -0.00007 0.00000 0.00477 0.00496 1.20505 D35 1.07501 0.00056 0.00000 0.02413 0.02431 1.09932 D36 -3.08719 -0.00013 0.00000 0.01481 0.01491 -3.07228 D37 -1.03457 0.00000 0.00000 0.02223 0.02246 -1.01211 D38 -1.15762 0.00027 0.00000 0.01790 0.01791 -1.13970 D39 0.96337 -0.00042 0.00000 0.00857 0.00852 0.97189 D40 3.01599 -0.00030 0.00000 0.01599 0.01606 3.03205 D41 3.00744 0.00041 0.00000 0.01900 0.01902 3.02646 D42 -1.15476 -0.00028 0.00000 0.00967 0.00962 -1.14513 D43 0.89786 -0.00016 0.00000 0.01710 0.01717 0.91503 D44 1.47358 0.00013 0.00000 -0.00500 -0.00464 1.46894 D45 -1.65350 0.00003 0.00000 -0.01036 -0.00998 -1.66348 D46 -1.55855 0.00013 0.00000 0.02215 0.02138 -1.53716 D47 1.59838 0.00030 0.00000 -0.00067 -0.00157 1.59681 D48 0.97445 -0.00039 0.00000 -0.05646 -0.05594 0.91852 D49 -0.80068 0.00006 0.00000 -0.05868 -0.05954 -0.86021 D50 -1.18641 -0.00003 0.00000 -0.01734 -0.01749 -1.20390 D51 1.79089 -0.00010 0.00000 -0.01051 -0.01036 1.78053 D52 -2.93165 -0.00013 0.00000 -0.00552 -0.00604 -2.93769 D53 0.04564 -0.00020 0.00000 0.00131 0.00109 0.04673 D54 0.60115 -0.00007 0.00000 0.00174 0.00098 0.60213 D55 -2.70474 -0.00014 0.00000 0.00857 0.00811 -2.69663 D56 -0.98877 0.00043 0.00000 -0.06025 -0.06124 -1.05000 D57 -3.00104 0.00026 0.00000 -0.06027 -0.06067 -3.06171 D58 1.17879 -0.00019 0.00000 -0.05787 -0.05782 1.12097 D59 -2.70671 0.00010 0.00000 -0.06774 -0.06851 -2.77522 D60 1.56420 -0.00007 0.00000 -0.06776 -0.06795 1.49626 D61 -0.53915 -0.00052 0.00000 -0.06536 -0.06510 -0.60425 D62 0.80648 0.00036 0.00000 -0.05814 -0.05900 0.74749 D63 -1.20579 0.00019 0.00000 -0.05816 -0.05843 -1.26422 D64 2.97404 -0.00026 0.00000 -0.05576 -0.05558 2.91846 D65 -0.02478 0.00032 0.00000 0.03091 0.03078 0.00600 D66 2.95445 -0.00003 0.00000 0.01638 0.01668 2.97112 D67 -3.00322 0.00051 0.00000 0.02526 0.02480 -2.97842 D68 -0.02399 0.00016 0.00000 0.01073 0.01070 -0.01330 D69 1.20591 -0.00033 0.00000 -0.02190 -0.02189 1.18402 D70 2.95271 -0.00045 0.00000 -0.00619 -0.00548 2.94723 D71 -0.58662 -0.00036 0.00000 -0.00431 -0.00352 -0.59014 D72 -1.77252 0.00005 0.00000 -0.00691 -0.00731 -1.77983 D73 -0.02572 -0.00008 0.00000 0.00880 0.00910 -0.01662 D74 2.71813 0.00001 0.00000 0.01068 0.01106 2.72920 D75 -1.13279 0.00037 0.00000 -0.06088 -0.06063 -1.19343 D76 1.04330 -0.00016 0.00000 -0.06760 -0.06571 0.97760 D77 3.05225 0.00019 0.00000 -0.06395 -0.06320 2.98905 D78 0.59838 -0.00039 0.00000 -0.06152 -0.06171 0.53668 D79 2.77448 -0.00091 0.00000 -0.06824 -0.06678 2.70770 D80 -1.49976 -0.00057 0.00000 -0.06459 -0.06427 -1.56403 D81 -2.92470 -0.00008 0.00000 -0.05834 -0.05851 -2.98321 D82 -0.74860 -0.00061 0.00000 -0.06506 -0.06358 -0.81218 D83 1.26034 -0.00026 0.00000 -0.06141 -0.06107 1.19927 D84 0.28697 0.00057 0.00000 0.06153 0.06016 0.34713 D85 2.31183 0.00039 0.00000 0.05620 0.05500 2.36682 D86 -1.91405 0.00039 0.00000 0.05398 0.05308 -1.86098 D87 -0.04247 -0.00015 0.00000 0.08061 0.08043 0.03796 D88 -2.22123 0.00053 0.00000 0.08743 0.08766 -2.13357 D89 2.03759 0.00009 0.00000 0.08780 0.08790 2.12548 D90 2.12897 -0.00043 0.00000 0.08272 0.08231 2.21128 D91 -0.04980 0.00024 0.00000 0.08953 0.08955 0.03975 D92 -2.07416 -0.00020 0.00000 0.08991 0.08978 -1.98438 D93 -2.12848 -0.00037 0.00000 0.08429 0.08405 -2.04443 D94 1.97594 0.00031 0.00000 0.09111 0.09129 2.06723 D95 -0.04842 -0.00013 0.00000 0.09149 0.09152 0.04310 D96 -0.45342 0.00032 0.00000 0.07403 0.07597 -0.37745 D97 1.75515 -0.00066 0.00000 0.06291 0.06427 1.81942 D98 -2.47317 -0.00017 0.00000 0.06413 0.06595 -2.40722 Item Value Threshold Converged? Maximum Force 0.006034 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.171215 0.001800 NO RMS Displacement 0.031842 0.001200 NO Predicted change in Energy=-8.440828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.011018 0.000684 0.366052 2 6 0 0.257530 0.754577 -1.016616 3 1 0 -0.089037 1.431715 -1.800600 4 6 0 0.275338 -0.655203 -1.081960 5 1 0 -0.078794 -1.263912 -1.916440 6 6 0 1.383805 -1.119787 -0.214167 7 6 0 1.359200 1.159047 -0.105730 8 8 0 1.836579 -2.210538 0.091913 9 8 0 1.791760 2.223807 0.303488 10 6 0 -1.342859 -1.393219 0.164089 11 6 0 -2.299959 -0.788868 -0.623344 12 6 0 -2.370461 0.606035 -0.613171 13 6 0 -1.460909 1.312443 0.190032 14 1 0 -1.120661 -2.465358 0.046648 15 1 0 -2.883410 -1.374755 -1.346082 16 1 0 -3.005214 1.131869 -1.341583 17 1 0 -1.358270 2.407446 0.090738 18 6 0 -0.971504 -0.790906 1.474658 19 1 0 0.041577 -1.155108 1.799396 20 1 0 -1.705842 -1.178549 2.235851 21 6 0 -1.008506 0.730227 1.485351 22 1 0 -0.003673 1.146063 1.774988 23 1 0 -1.727264 1.073211 2.283285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356872 0.000000 3 H 3.339529 1.092362 0.000000 4 C 2.353617 1.411406 2.237060 0.000000 5 H 3.343096 2.235419 2.698134 1.091922 0.000000 6 C 1.409080 2.329305 3.346071 1.482431 2.248933 7 C 1.410407 1.485593 2.245956 2.327936 3.349213 8 O 2.234969 3.537533 4.533829 2.496902 2.932275 9 O 2.234785 2.501035 2.931210 3.536623 4.537757 10 C 3.637615 2.927172 3.662284 2.171605 2.437864 11 C 4.492975 3.012912 3.347402 2.619227 2.613683 12 C 4.530197 2.662925 2.701228 2.968289 3.232174 13 C 3.715639 2.172613 2.420511 2.916187 3.603481 14 H 3.998849 3.660317 4.434383 2.549359 2.526395 15 H 5.364574 3.808950 3.986399 3.250415 2.864169 16 H 5.418318 3.300522 2.967270 3.744736 3.825462 17 H 4.149747 2.563010 2.477935 3.663839 4.375465 18 C 3.278881 3.178913 4.055379 2.847687 3.538391 19 H 2.696114 3.409319 4.434939 2.933728 3.719377 20 H 4.324556 4.262669 5.071535 3.899594 4.460504 21 C 3.301906 2.804153 3.483529 3.187280 4.051312 22 H 2.712190 2.830997 3.587995 3.388888 4.409112 23 H 4.335994 3.863972 4.414796 4.280502 5.081071 6 7 8 9 10 6 C 0.000000 7 C 2.281545 0.000000 8 O 1.220011 3.408967 0.000000 9 O 3.407934 1.219952 4.439616 0.000000 10 C 2.766322 3.726659 3.283603 4.788334 0.000000 11 C 3.721163 4.177528 4.432120 5.165017 1.378888 12 C 4.151166 3.804431 5.111695 4.558677 2.378470 13 C 3.764508 2.839722 4.826433 3.379839 2.708361 14 H 2.854984 4.394228 2.968543 5.525978 1.101203 15 H 4.422144 5.094935 5.004464 6.126005 2.157372 16 H 5.060089 4.536097 6.055539 5.187441 3.377357 17 H 4.478093 2.996956 5.615412 3.162543 3.801404 18 C 2.916809 3.425219 3.436957 4.253911 1.489388 19 H 2.420178 3.274286 2.692854 4.088759 2.155826 20 H 3.943598 4.510193 4.267344 5.248169 2.114246 21 C 3.469015 2.884693 4.322531 3.386602 2.523201 22 H 3.319023 2.322648 4.181632 2.559379 3.291864 23 H 4.552500 3.903975 5.318468 4.198451 3.274452 11 12 13 14 15 11 C 0.000000 12 C 1.396721 0.000000 13 C 2.404391 1.404077 0.000000 14 H 2.156445 3.380950 3.795802 0.000000 15 H 1.098193 2.173431 3.406492 2.497278 0.000000 16 H 2.168521 1.099998 2.182505 4.291709 2.509585 17 H 3.407802 2.182911 1.104276 4.878794 4.323834 18 C 2.483226 2.875336 2.512739 2.205731 3.457287 19 H 3.389188 3.839276 3.307012 2.477837 4.300910 20 H 2.946154 3.426863 3.232710 2.605941 3.775633 21 C 2.902085 2.504823 1.490468 3.506310 3.995400 22 H 3.843031 3.405382 2.159469 4.156584 4.938470 23 H 3.499116 3.003567 2.123648 4.229892 4.527860 16 17 18 19 20 16 H 0.000000 17 H 2.528055 0.000000 18 C 3.970422 3.506320 0.000000 19 H 4.937504 4.191764 1.124469 0.000000 20 H 4.452463 4.193051 1.126470 1.801254 0.000000 21 C 3.484209 2.209150 1.521620 2.180777 2.166323 22 H 4.326946 2.502543 2.186034 2.301746 2.917807 23 H 3.843990 2.592991 2.167945 2.885889 2.252362 21 22 23 21 C 0.000000 22 H 1.125389 0.000000 23 H 1.127364 1.798455 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 8 0 -2.057393 0.025371 0.266467 2 6 0 -0.298297 -0.701450 -1.123554 3 1 0 0.045291 -1.345327 -1.936342 4 6 0 -0.278194 0.709780 -1.113949 5 1 0 0.107353 1.351950 -1.908471 6 6 0 -1.390400 1.157602 -0.242138 7 6 0 -1.427127 -1.123611 -0.254929 8 8 0 -1.820354 2.242477 0.113693 9 8 0 -1.894888 -2.196447 0.089317 10 6 0 1.334820 1.337018 0.197778 11 6 0 2.290584 0.749513 -0.603899 12 6 0 2.324577 -0.645374 -0.666873 13 6 0 1.381947 -1.368435 0.081501 14 1 0 1.142840 2.419467 0.133793 15 1 0 2.902626 1.356810 -1.284061 16 1 0 2.959087 -1.148923 -1.411071 17 1 0 1.252758 -2.453496 -0.077808 18 6 0 0.923231 0.676547 1.467678 19 1 0 -0.085989 1.050280 1.793607 20 1 0 1.652890 1.003485 2.261179 21 6 0 0.920448 -0.843471 1.397907 22 1 0 -0.100153 -1.246771 1.647350 23 1 0 1.614839 -1.247394 2.188868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201313 0.8947693 0.6831875 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 471.6476933587 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007616 0.002455 0.004085 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495013763841E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 8 0.001890491 0.000705866 0.001128157 2 6 -0.002068080 -0.003171295 -0.002910765 3 1 -0.000368756 -0.000212691 -0.000110837 4 6 -0.001200191 0.003939051 -0.002105069 5 1 0.000089756 -0.000128804 -0.000232397 6 6 0.001896266 0.000272356 0.000644832 7 6 0.001089262 -0.001233125 -0.000050641 8 8 0.001368788 -0.001467515 0.000456776 9 8 0.001284701 0.001238594 0.000054692 10 6 0.009683182 -0.008465146 0.009428394 11 6 -0.010240740 0.007703737 -0.007076870 12 6 0.006505684 0.009269803 0.004877593 13 6 -0.006732531 -0.004754363 -0.005539481 14 1 0.000516302 -0.001667606 0.000805010 15 1 -0.000828587 0.000185425 -0.001699735 16 1 0.000425793 0.000411055 0.000935575 17 1 -0.000624797 -0.001922508 -0.000048161 18 6 0.001170887 -0.000512211 0.002160434 19 1 -0.000185599 0.000299954 -0.000193863 20 1 0.000131609 -0.000384155 0.000115712 21 6 -0.002542157 0.000446157 -0.000441338 22 1 -0.001471320 -0.000598805 0.000559371 23 1 0.000210035 0.000046225 -0.000757386 ------------------------------------------------------------------- Cartesian Forces: Max 0.010240740 RMS 0.003432337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015257412 RMS 0.001679747 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 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 --- -0.08029 -0.00192 0.00220 0.00509 0.00754 Eigenvalues --- 0.01061 0.01590 0.01784 0.01943 0.02027 Eigenvalues --- 0.02340 0.02679 0.02916 0.03151 0.03452 Eigenvalues --- 0.03620 0.03635 0.03709 0.04781 0.05180 Eigenvalues --- 0.05415 0.06635 0.06814 0.06977 0.07393 Eigenvalues --- 0.07519 0.08050 0.08642 0.09536 0.09922 Eigenvalues --- 0.10392 0.11783 0.12067 0.14471 0.15695 Eigenvalues --- 0.16147 0.18613 0.18814 0.19272 0.21342 Eigenvalues --- 0.23878 0.27485 0.27551 0.30368 0.32166 Eigenvalues --- 0.32641 0.33123 0.35305 0.35737 0.35884 Eigenvalues --- 0.36025 0.36073 0.36252 0.36758 0.37077 Eigenvalues --- 0.37778 0.38656 0.46626 0.54420 0.56784 Eigenvalues --- 0.64957 1.01656 1.033211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.50308 0.48012 0.17028 -0.15640 0.15355 D71 D15 R17 D31 D78 1 0.15126 -0.14728 0.14085 0.13609 -0.13574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04434 -0.00295 0.00142 -0.08029 2 R2 0.04569 -0.00507 -0.00086 -0.00192 3 R3 -0.00261 -0.00400 -0.00067 0.00220 4 R4 0.02248 -0.09983 0.00059 0.00509 5 R5 0.00972 -0.02100 0.00053 0.00754 6 R6 -0.33382 0.48012 0.00059 0.01061 7 R7 -0.00250 -0.00471 -0.00020 0.01590 8 R8 0.00620 -0.02216 0.00026 0.01784 9 R9 -0.37515 0.50308 -0.00057 0.01943 10 R10 -0.00183 -0.00563 0.00126 0.02027 11 R11 -0.00222 -0.00527 0.00032 0.02340 12 R12 0.29238 0.00214 0.00016 0.02679 13 R13 0.28754 0.01307 -0.00042 0.02916 14 R14 0.04404 -0.07954 0.00045 0.03151 15 R15 -0.00487 -0.00237 0.00086 0.03452 16 R16 0.01254 -0.01102 0.00084 0.03620 17 R17 -0.23225 0.14085 -0.00045 0.03635 18 R18 -0.00612 0.00843 0.00064 0.03709 19 R19 0.04300 -0.07389 0.00035 0.04781 20 R20 -0.00653 0.00919 0.00006 0.05180 21 R21 -0.00557 -0.00223 -0.00012 0.05415 22 R22 0.01384 -0.00213 0.00003 0.06635 23 R23 -0.01161 0.00670 -0.00055 0.06814 24 R24 -0.01025 0.01390 -0.00044 0.06977 25 R25 -0.15785 0.08676 0.00013 0.07393 26 R26 -0.01601 0.01036 0.00016 0.07519 27 R27 -0.01045 0.01486 -0.00082 0.08050 28 A1 0.04727 -0.01194 0.00194 0.08642 29 A2 0.02683 0.05531 0.00092 0.09536 30 A3 -0.10768 0.00531 -0.00051 0.09922 31 A4 0.00560 -0.09550 -0.00081 0.10392 32 A5 0.01911 0.01839 0.00025 0.11783 33 A6 0.04059 -0.00469 -0.00087 0.12067 34 A7 0.07207 -0.05451 0.00278 0.14471 35 A8 0.02119 0.05356 -0.00059 0.15695 36 A9 0.02554 0.01417 0.00015 0.16147 37 A10 0.01041 0.00316 0.00312 0.18613 38 A11 -0.10454 0.00222 -0.00255 0.18814 39 A12 0.02269 -0.09978 -0.00020 0.19272 40 A13 0.08099 -0.04764 0.00075 0.21342 41 A14 -0.04793 -0.00872 -0.00142 0.23878 42 A15 0.05860 -0.01737 -0.00125 0.27485 43 A16 -0.01117 0.02605 -0.00023 0.27551 44 A17 -0.04583 -0.01134 0.00323 0.30368 45 A18 0.05508 -0.01355 -0.01900 0.32166 46 A19 -0.00968 0.02496 -0.00048 0.32641 47 A20 -0.07896 0.05678 -0.00020 0.33123 48 A21 -0.05752 0.04487 -0.00186 0.35305 49 A22 0.03649 -0.07081 0.00247 0.35737 50 A23 0.03188 -0.03183 0.00029 0.35884 51 A24 0.02042 -0.05545 0.00215 0.36025 52 A25 0.04915 0.02794 -0.00354 0.36073 53 A26 -0.11741 0.02498 -0.00185 0.36252 54 A27 0.03419 0.00851 0.00060 0.36758 55 A28 0.04123 0.02729 0.00164 0.37077 56 A29 -0.01595 -0.00105 0.00534 0.37778 57 A30 -0.02391 -0.02784 0.00110 0.38656 58 A31 0.04534 0.02415 -0.00235 0.46626 59 A32 -0.02505 -0.02635 0.00368 0.54420 60 A33 -0.01817 -0.00037 0.00019 0.56784 61 A34 0.01612 -0.07440 0.00057 0.64957 62 A35 0.06241 -0.04712 -0.00001 1.01656 63 A36 0.01283 -0.04762 0.00174 1.03321 64 A37 0.04781 0.02857 0.000001000.00000 65 A38 -0.11998 0.02610 0.000001000.00000 66 A39 0.03690 0.01046 0.000001000.00000 67 A40 0.00354 -0.00101 0.000001000.00000 68 A41 -0.00420 -0.02329 0.000001000.00000 69 A42 0.03026 0.02220 0.000001000.00000 70 A43 0.00641 -0.00402 0.000001000.00000 71 A44 -0.03746 0.00337 0.000001000.00000 72 A45 0.00113 0.00024 0.000001000.00000 73 A46 -0.06999 0.04104 0.000001000.00000 74 A47 0.03064 0.01894 0.000001000.00000 75 A48 0.00116 -0.00059 0.000001000.00000 76 A49 -0.00174 -0.01989 0.000001000.00000 77 A50 -0.03408 0.00874 0.000001000.00000 78 A51 -0.00048 -0.00244 0.000001000.00000 79 A52 0.00371 -0.00737 0.000001000.00000 80 A53 -0.09056 0.04238 0.000001000.00000 81 D1 -0.14565 0.04152 0.000001000.00000 82 D2 -0.08406 0.04686 0.000001000.00000 83 D3 0.14761 -0.04554 0.000001000.00000 84 D4 0.08421 -0.03473 0.000001000.00000 85 D5 -0.00039 0.00354 0.000001000.00000 86 D6 -0.15508 0.15355 0.000001000.00000 87 D7 -0.05014 0.10708 0.000001000.00000 88 D8 0.15783 -0.15640 0.000001000.00000 89 D9 0.00315 -0.00638 0.000001000.00000 90 D10 0.10808 -0.05286 0.000001000.00000 91 D11 0.05253 -0.10082 0.000001000.00000 92 D12 -0.10215 0.04920 0.000001000.00000 93 D13 0.00279 0.00272 0.000001000.00000 94 D14 0.01145 -0.13380 0.000001000.00000 95 D15 0.09157 -0.14728 0.000001000.00000 96 D16 -0.09252 0.03202 0.000001000.00000 97 D17 -0.01241 0.01854 0.000001000.00000 98 D18 -0.01372 0.01100 0.000001000.00000 99 D19 0.06640 -0.00247 0.000001000.00000 100 D20 0.09822 0.01954 0.000001000.00000 101 D21 0.03641 0.01234 0.000001000.00000 102 D22 -0.01913 0.02314 0.000001000.00000 103 D23 0.05838 -0.00246 0.000001000.00000 104 D24 -0.00343 -0.00967 0.000001000.00000 105 D25 -0.05897 0.00114 0.000001000.00000 106 D26 -0.00378 0.00062 0.000001000.00000 107 D27 -0.06558 -0.00658 0.000001000.00000 108 D28 -0.12113 0.00423 0.000001000.00000 109 D29 0.08734 -0.02129 0.000001000.00000 110 D30 0.00986 -0.02834 0.000001000.00000 111 D31 -0.01961 0.13609 0.000001000.00000 112 D32 -0.09709 0.12905 0.000001000.00000 113 D33 0.03964 -0.01025 0.000001000.00000 114 D34 -0.03784 -0.01730 0.000001000.00000 115 D35 -0.06918 0.00048 0.000001000.00000 116 D36 -0.00952 0.01336 0.000001000.00000 117 D37 0.03967 0.00053 0.000001000.00000 118 D38 -0.10415 -0.01719 0.000001000.00000 119 D39 -0.04448 -0.00431 0.000001000.00000 120 D40 0.00470 -0.01714 0.000001000.00000 121 D41 -0.00815 -0.00174 0.000001000.00000 122 D42 0.05152 0.01114 0.000001000.00000 123 D43 0.10070 -0.00169 0.000001000.00000 124 D44 -0.03500 -0.00693 0.000001000.00000 125 D45 0.04713 0.00045 0.000001000.00000 126 D46 0.03475 0.00203 0.000001000.00000 127 D47 -0.05001 0.01625 0.000001000.00000 128 D48 0.06833 -0.00739 0.000001000.00000 129 D49 -0.06186 0.01178 0.000001000.00000 130 D50 0.04367 -0.01881 0.000001000.00000 131 D51 0.05144 -0.03268 0.000001000.00000 132 D52 -0.02224 0.05706 0.000001000.00000 133 D53 -0.01447 0.04320 0.000001000.00000 134 D54 0.06835 -0.12159 0.000001000.00000 135 D55 0.07612 -0.13546 0.000001000.00000 136 D56 -0.00682 -0.00310 0.000001000.00000 137 D57 -0.01390 0.01510 0.000001000.00000 138 D58 -0.03099 0.01728 0.000001000.00000 139 D59 -0.03011 0.10784 0.000001000.00000 140 D60 -0.03719 0.12603 0.000001000.00000 141 D61 -0.05428 0.12821 0.000001000.00000 142 D62 0.05128 -0.06723 0.000001000.00000 143 D63 0.04421 -0.04904 0.000001000.00000 144 D64 0.02712 -0.04686 0.000001000.00000 145 D65 -0.00183 -0.01794 0.000001000.00000 146 D66 0.00982 -0.03413 0.000001000.00000 147 D67 -0.01035 -0.00660 0.000001000.00000 148 D68 0.00130 -0.02279 0.000001000.00000 149 D69 -0.06987 0.05596 0.000001000.00000 150 D70 0.02201 -0.03982 0.000001000.00000 151 D71 -0.07229 0.15126 0.000001000.00000 152 D72 -0.08095 0.07497 0.000001000.00000 153 D73 0.01094 -0.02080 0.000001000.00000 154 D74 -0.08336 0.17028 0.000001000.00000 155 D75 0.06763 -0.02564 0.000001000.00000 156 D76 0.04644 -0.00048 0.000001000.00000 157 D77 0.05049 -0.02078 0.000001000.00000 158 D78 0.06583 -0.13574 0.000001000.00000 159 D79 0.04464 -0.11058 0.000001000.00000 160 D80 0.04869 -0.13087 0.000001000.00000 161 D81 -0.01981 0.05069 0.000001000.00000 162 D82 -0.04099 0.07585 0.000001000.00000 163 D83 -0.03694 0.05555 0.000001000.00000 164 D84 -0.07627 0.07038 0.000001000.00000 165 D85 -0.07589 0.04018 0.000001000.00000 166 D86 -0.09051 0.03995 0.000001000.00000 167 D87 -0.00726 0.00127 0.000001000.00000 168 D88 -0.00528 -0.01879 0.000001000.00000 169 D89 0.00972 -0.01339 0.000001000.00000 170 D90 -0.00947 0.01920 0.000001000.00000 171 D91 -0.00749 -0.00085 0.000001000.00000 172 D92 0.00752 0.00454 0.000001000.00000 173 D93 -0.02210 0.01640 0.000001000.00000 174 D94 -0.02012 -0.00366 0.000001000.00000 175 D95 -0.00512 0.00174 0.000001000.00000 176 D96 0.04813 -0.06259 0.000001000.00000 177 D97 0.06369 -0.03212 0.000001000.00000 178 D98 0.04753 -0.03470 0.000001000.00000 RFO step: Lambda0=2.492984291D-05 Lambda=-2.78701996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05570626 RMS(Int)= 0.00299736 Iteration 2 RMS(Cart)= 0.00294348 RMS(Int)= 0.00116697 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00116692 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66278 0.00044 0.00000 0.00146 0.00008 2.66286 R2 2.66528 0.00007 0.00000 -0.00074 -0.00185 2.66343 R3 2.06426 0.00006 0.00000 -0.00044 -0.00044 2.06383 R4 2.66717 -0.00201 0.00000 -0.00885 -0.00867 2.65851 R5 2.80736 0.00235 0.00000 0.00951 0.00961 2.81697 R6 4.10564 0.00198 0.00000 0.00007 0.00050 4.10615 R7 2.06343 0.00022 0.00000 0.00160 0.00160 2.06503 R8 2.80139 0.00390 0.00000 0.01917 0.01948 2.82087 R9 4.10374 0.00111 0.00000 0.00227 0.00168 4.10542 R10 2.30549 0.00142 0.00000 0.00184 0.00098 2.30646 R11 2.30537 0.00076 0.00000 0.00106 -0.00059 2.30479 R12 5.08876 0.00134 0.00000 0.08818 0.08889 5.17765 R13 4.83653 0.00127 0.00000 -0.11257 -0.11172 4.72481 R14 2.60572 0.01526 0.00000 0.08026 0.08029 2.68601 R15 2.08097 0.00164 0.00000 0.00645 0.00645 2.08742 R16 2.81453 -0.00043 0.00000 -0.00097 -0.00157 2.81297 R17 2.63942 0.00124 0.00000 0.00184 0.00207 2.64149 R18 2.07528 0.00146 0.00000 0.00531 0.00531 2.08059 R19 2.65332 -0.01063 0.00000 -0.06714 -0.06694 2.58638 R20 2.07869 -0.00067 0.00000 -0.00328 -0.00328 2.07541 R21 2.08678 -0.00196 0.00000 -0.00790 -0.00790 2.07888 R22 2.81658 0.00089 0.00000 -0.00230 -0.00255 2.81402 R23 2.12494 0.00051 0.00000 -0.00056 -0.00036 2.12457 R24 2.12872 0.00012 0.00000 0.00251 0.00251 2.13123 R25 2.87545 0.00104 0.00000 0.00545 0.00658 2.88203 R26 2.12668 -0.00015 0.00000 0.00055 0.00112 2.12779 R27 2.13041 -0.00066 0.00000 -0.00254 -0.00254 2.12787 A1 1.88560 -0.00125 0.00000 -0.00686 -0.00654 1.87906 A2 2.20179 0.00070 0.00000 0.00156 0.00147 2.20326 A3 2.10198 0.00009 0.00000 0.00123 0.00192 2.10390 A4 1.55929 -0.00071 0.00000 0.01968 0.02040 1.57969 A5 1.86605 -0.00082 0.00000 -0.00227 -0.00272 1.86332 A6 1.86729 0.00048 0.00000 0.00090 0.00018 1.86747 A7 1.74782 0.00044 0.00000 -0.02510 -0.02558 1.72224 A8 2.19952 -0.00045 0.00000 -0.00565 -0.00556 2.19396 A9 1.87063 0.00031 0.00000 -0.00135 -0.00156 1.86907 A10 1.87915 0.00023 0.00000 0.00567 0.00525 1.88439 A11 2.11200 0.00020 0.00000 0.00290 0.00328 2.11528 A12 1.57818 0.00050 0.00000 -0.01309 -0.01267 1.56551 A13 1.68584 -0.00095 0.00000 0.01950 0.01873 1.70457 A14 1.90146 0.00014 0.00000 0.00252 0.00259 1.90406 A15 2.02910 -0.00067 0.00000 -0.00712 -0.00931 2.01979 A16 2.35259 0.00053 0.00000 0.00463 0.00674 2.35933 A17 1.90097 0.00163 0.00000 0.00796 0.00823 1.90919 A18 2.02723 -0.00120 0.00000 -0.00461 -0.00756 2.01967 A19 2.35497 -0.00043 0.00000 -0.00343 -0.00081 2.35416 A20 1.11663 0.00012 0.00000 0.05271 0.05026 1.16689 A21 1.13360 -0.00029 0.00000 -0.04627 -0.04833 1.08526 A22 1.61141 -0.00153 0.00000 -0.01242 -0.01129 1.60012 A23 1.69041 0.00032 0.00000 -0.00786 -0.00742 1.68299 A24 1.75348 0.00088 0.00000 0.01875 0.01667 1.77015 A25 2.10119 0.00204 0.00000 0.02470 0.02466 2.12585 A26 2.09246 -0.00173 0.00000 -0.02539 -0.02521 2.06725 A27 2.02335 -0.00013 0.00000 0.00175 0.00189 2.02524 A28 2.05850 -0.00241 0.00000 -0.00384 -0.00458 2.05392 A29 2.10687 0.00225 0.00000 0.01162 0.01194 2.11882 A30 2.10689 0.00008 0.00000 -0.00947 -0.00915 2.09774 A31 2.06454 0.00183 0.00000 0.00425 0.00351 2.06805 A32 2.09638 -0.00007 0.00000 0.00968 0.00980 2.10618 A33 2.10844 -0.00170 0.00000 -0.00851 -0.00842 2.10002 A34 1.63632 0.00097 0.00000 0.00516 0.00608 1.64240 A35 1.70234 0.00031 0.00000 0.01055 0.01147 1.71381 A36 1.71357 -0.00078 0.00000 -0.01387 -0.01602 1.69755 A37 2.10326 -0.00211 0.00000 -0.02168 -0.02175 2.08151 A38 2.09122 0.00196 0.00000 0.02162 0.02197 2.11319 A39 2.02337 -0.00006 0.00000 -0.00078 -0.00084 2.02252 A40 1.92599 0.00001 0.00000 0.00155 -0.00120 1.92480 A41 1.86806 0.00055 0.00000 -0.01026 -0.00891 1.85914 A42 1.98711 -0.00159 0.00000 -0.01113 -0.01250 1.97461 A43 1.85533 -0.00009 0.00000 0.00534 0.00519 1.86053 A44 1.92161 0.00091 0.00000 0.01834 0.02229 1.94390 A45 1.90013 0.00029 0.00000 -0.00374 -0.00510 1.89503 A46 2.14644 0.00031 0.00000 -0.02790 -0.03220 2.11424 A47 1.97336 0.00183 0.00000 0.01051 0.00838 1.98174 A48 1.92874 -0.00007 0.00000 -0.00788 -0.01083 1.91790 A49 1.87838 -0.00093 0.00000 0.00932 0.01101 1.88939 A50 1.92782 -0.00138 0.00000 -0.01230 -0.00725 1.92056 A51 1.90140 0.00030 0.00000 0.00809 0.00705 1.90845 A52 1.84905 0.00017 0.00000 -0.00803 -0.00892 1.84013 A53 2.25750 0.00093 0.00000 0.04291 0.03856 2.29606 D1 -0.01074 -0.00001 0.00000 -0.00073 -0.00065 -0.01139 D2 3.13773 0.00016 0.00000 -0.00359 -0.00300 3.13473 D3 0.01093 0.00012 0.00000 -0.00045 -0.00039 0.01054 D4 -3.13636 0.00002 0.00000 -0.01076 -0.01113 3.13569 D5 -0.02884 -0.00019 0.00000 0.00710 0.00707 -0.02178 D6 2.64266 0.00003 0.00000 -0.00073 0.00000 2.64265 D7 -1.84323 -0.00082 0.00000 0.02278 0.02246 -1.82078 D8 -2.67119 -0.00007 0.00000 0.00588 0.00535 -2.66584 D9 0.00031 0.00015 0.00000 -0.00195 -0.00172 -0.00141 D10 1.79760 -0.00070 0.00000 0.02157 0.02074 1.81835 D11 1.75179 -0.00042 0.00000 0.03462 0.03503 1.78682 D12 -1.85989 -0.00020 0.00000 0.02678 0.02796 -1.83194 D13 -0.06260 -0.00105 0.00000 0.05030 0.05042 -0.01218 D14 -2.68358 -0.00029 0.00000 0.00019 -0.00021 -2.68379 D15 0.46524 -0.00017 0.00000 0.01325 0.01347 0.47871 D16 -0.00691 -0.00018 0.00000 0.00151 0.00134 -0.00557 D17 -3.14128 -0.00005 0.00000 0.01457 0.01502 -3.12626 D18 1.93713 0.00026 0.00000 -0.00817 -0.00920 1.92793 D19 -1.19723 0.00039 0.00000 0.00489 0.00448 -1.19275 D20 1.26177 -0.00197 0.00000 -0.05389 -0.05352 1.20825 D21 -0.85806 -0.00006 0.00000 -0.03443 -0.03438 -0.89244 D22 -2.91209 0.00011 0.00000 -0.03295 -0.03246 -2.94455 D23 -0.96936 -0.00256 0.00000 -0.06320 -0.06304 -1.03241 D24 -3.08920 -0.00065 0.00000 -0.04373 -0.04390 -3.13310 D25 1.13996 -0.00048 0.00000 -0.04225 -0.04198 1.09798 D26 -2.91244 -0.00198 0.00000 -0.05102 -0.05014 -2.96258 D27 1.25091 -0.00007 0.00000 -0.03155 -0.03100 1.21992 D28 -0.80311 0.00010 0.00000 -0.03007 -0.02907 -0.83219 D29 0.00640 -0.00009 0.00000 0.00175 0.00155 0.00796 D30 3.13930 -0.00031 0.00000 0.00529 0.00447 -3.13942 D31 2.70634 -0.00009 0.00000 -0.00831 -0.00792 2.69842 D32 -0.44395 -0.00031 0.00000 -0.00476 -0.00501 -0.44896 D33 -1.92784 -0.00005 0.00000 -0.01133 -0.01080 -1.93864 D34 1.20505 -0.00028 0.00000 -0.00778 -0.00789 1.19716 D35 1.09932 -0.00190 0.00000 -0.06175 -0.06181 1.03751 D36 -3.07228 -0.00004 0.00000 -0.03969 -0.03946 -3.11173 D37 -1.01211 0.00011 0.00000 -0.03561 -0.03564 -1.04776 D38 -1.13970 -0.00168 0.00000 -0.05173 -0.05194 -1.19165 D39 0.97189 0.00018 0.00000 -0.02966 -0.02959 0.94230 D40 3.03205 0.00034 0.00000 -0.02559 -0.02578 3.00627 D41 3.02646 -0.00187 0.00000 -0.05437 -0.05485 2.97161 D42 -1.14513 -0.00001 0.00000 -0.03230 -0.03249 -1.17763 D43 0.91503 0.00014 0.00000 -0.02823 -0.02868 0.88635 D44 1.46894 0.00010 0.00000 0.05731 0.05772 1.52665 D45 -1.66348 0.00033 0.00000 0.05353 0.05461 -1.60887 D46 -1.53716 -0.00083 0.00000 0.05607 0.05508 -1.48209 D47 1.59681 -0.00096 0.00000 0.04235 0.04080 1.63761 D48 0.91852 -0.00003 0.00000 -0.15758 -0.15636 0.76215 D49 -0.86021 -0.00025 0.00000 -0.16833 -0.17024 -1.03045 D50 -1.20390 0.00025 0.00000 -0.02252 -0.02154 -1.22544 D51 1.78053 -0.00034 0.00000 -0.03548 -0.03473 1.74579 D52 -2.93769 0.00052 0.00000 -0.00928 -0.00909 -2.94679 D53 0.04673 -0.00007 0.00000 -0.02223 -0.02228 0.02445 D54 0.60213 0.00005 0.00000 -0.01266 -0.01317 0.58897 D55 -2.69663 -0.00055 0.00000 -0.02562 -0.02635 -2.72298 D56 -1.05000 -0.00032 0.00000 -0.09001 -0.09052 -1.14052 D57 -3.06171 -0.00053 0.00000 -0.09144 -0.09113 3.13035 D58 1.12097 -0.00030 0.00000 -0.07283 -0.07134 1.04963 D59 -2.77522 0.00144 0.00000 -0.07971 -0.08005 -2.85527 D60 1.49626 0.00123 0.00000 -0.08114 -0.08066 1.41560 D61 -0.60425 0.00146 0.00000 -0.06252 -0.06087 -0.66512 D62 0.74749 0.00048 0.00000 -0.08840 -0.08941 0.65807 D63 -1.26422 0.00027 0.00000 -0.08982 -0.09002 -1.35424 D64 2.91846 0.00050 0.00000 -0.07121 -0.07024 2.84822 D65 0.00600 -0.00036 0.00000 0.04817 0.04799 0.05400 D66 2.97112 -0.00020 0.00000 0.08160 0.08164 3.05277 D67 -2.97842 0.00003 0.00000 0.05914 0.05903 -2.91939 D68 -0.01330 0.00019 0.00000 0.09257 0.09268 0.07938 D69 1.18402 -0.00009 0.00000 -0.02099 -0.02218 1.16184 D70 2.94723 0.00048 0.00000 -0.00937 -0.00917 2.93806 D71 -0.59014 -0.00012 0.00000 -0.01190 -0.01121 -0.60135 D72 -1.77983 -0.00043 0.00000 -0.05659 -0.05762 -1.83745 D73 -0.01662 0.00015 0.00000 -0.04496 -0.04461 -0.06123 D74 2.72920 -0.00046 0.00000 -0.04749 -0.04665 2.68255 D75 -1.19343 0.00065 0.00000 -0.06527 -0.06615 -1.25957 D76 0.97760 0.00014 0.00000 -0.07974 -0.07784 0.89975 D77 2.98905 -0.00022 0.00000 -0.08821 -0.08805 2.90100 D78 0.53668 0.00179 0.00000 -0.06243 -0.06373 0.47295 D79 2.70770 0.00127 0.00000 -0.07689 -0.07543 2.63227 D80 -1.56403 0.00092 0.00000 -0.08537 -0.08564 -1.64967 D81 -2.98321 0.00073 0.00000 -0.06976 -0.07054 -3.05375 D82 -0.81218 0.00022 0.00000 -0.08422 -0.08224 -0.89442 D83 1.19927 -0.00014 0.00000 -0.09270 -0.09245 1.10682 D84 0.34713 -0.00050 0.00000 0.15116 0.14943 0.49656 D85 2.36682 0.00011 0.00000 0.14280 0.14118 2.50800 D86 -1.86098 0.00088 0.00000 0.15098 0.15007 -1.71090 D87 0.03796 0.00014 0.00000 0.10970 0.10953 0.14748 D88 -2.13357 -0.00006 0.00000 0.12175 0.12317 -2.01039 D89 2.12548 0.00033 0.00000 0.13367 0.13394 2.25943 D90 2.21128 -0.00031 0.00000 0.11788 0.11605 2.32732 D91 0.03975 -0.00051 0.00000 0.12994 0.12969 0.16945 D92 -1.98438 -0.00012 0.00000 0.14185 0.14046 -1.84392 D93 -2.04443 0.00025 0.00000 0.13243 0.13199 -1.91244 D94 2.06723 0.00005 0.00000 0.14449 0.14564 2.21287 D95 0.04310 0.00045 0.00000 0.15640 0.15641 0.19950 D96 -0.37745 -0.00067 0.00000 0.16493 0.16690 -0.21054 D97 1.81942 0.00063 0.00000 0.16377 0.16466 1.98407 D98 -2.40722 0.00037 0.00000 0.16238 0.16424 -2.24298 Item Value Threshold Converged? Maximum Force 0.015257 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.241561 0.001800 NO RMS Displacement 0.055749 0.001200 NO Predicted change in Energy=-2.166014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.014597 0.064771 0.374364 2 6 0 0.240122 0.736296 -1.041217 3 1 0 -0.119176 1.383634 -1.844090 4 6 0 0.288707 -0.669481 -1.065174 5 1 0 -0.046511 -1.305255 -1.888315 6 6 0 1.413530 -1.084760 -0.176020 7 6 0 1.334091 1.188854 -0.135378 8 8 0 1.898835 -2.151366 0.165327 9 8 0 1.735236 2.272410 0.255150 10 6 0 -1.341254 -1.417387 0.161035 11 6 0 -2.307447 -0.762267 -0.649889 12 6 0 -2.368398 0.632863 -0.588355 13 6 0 -1.459089 1.292213 0.193709 14 1 0 -1.107616 -2.489818 0.036606 15 1 0 -2.875930 -1.307945 -1.418829 16 1 0 -3.037724 1.194353 -1.253869 17 1 0 -1.366183 2.384828 0.105568 18 6 0 -1.008971 -0.825684 1.485904 19 1 0 -0.046448 -1.257089 1.875054 20 1 0 -1.820285 -1.154912 2.196759 21 6 0 -0.967821 0.698760 1.468048 22 1 0 0.077615 1.059042 1.680398 23 1 0 -1.599435 1.098858 2.310013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.367187 0.000000 3 H 3.348720 1.092130 0.000000 4 C 2.364338 1.406820 2.233463 0.000000 5 H 3.353335 2.228826 2.690234 1.092767 0.000000 6 C 1.409122 2.332744 3.350315 1.492742 2.261037 7 C 1.409428 1.490677 2.251582 2.326103 3.346555 8 O 2.228983 3.541987 4.539422 2.510504 2.952578 9 O 2.228435 2.505110 2.938635 3.534179 4.535278 10 C 3.674784 2.929933 3.655095 2.172493 2.426678 11 C 4.518091 2.981432 3.289306 2.630796 2.634457 12 C 4.523295 2.649558 2.683193 2.997276 3.292014 13 C 3.688596 2.172879 2.440563 2.913386 3.616219 14 H 4.048236 3.658676 4.417880 2.545047 2.496889 15 H 5.386757 3.745837 3.876227 3.247713 2.868107 16 H 5.427066 3.316521 2.983640 3.817673 3.949420 17 H 4.109086 2.571573 2.521623 3.665802 4.397023 18 C 3.342214 3.222787 4.094104 2.866421 3.541423 19 H 2.871810 3.544057 4.561879 3.017044 3.763677 20 H 4.417586 4.278601 5.066206 3.914550 4.456086 21 C 3.239275 2.785129 3.487049 3.141363 4.016224 22 H 2.538937 2.745498 3.544869 3.251233 4.282641 23 H 4.228156 3.840073 4.419144 4.252528 5.081072 6 7 8 9 10 6 C 0.000000 7 C 2.275364 0.000000 8 O 1.220528 3.400946 0.000000 9 O 3.399999 1.219641 4.427712 0.000000 10 C 2.795189 3.746708 3.322186 4.805023 0.000000 11 C 3.764867 4.163218 4.504107 5.135333 1.421376 12 C 4.174113 3.771304 5.150655 4.498825 2.412495 13 C 3.746817 2.814397 4.809854 3.341896 2.712358 14 H 2.894058 4.418612 3.028179 5.550530 1.104617 15 H 4.471449 5.060190 5.100911 6.073220 2.205262 16 H 5.115640 4.512629 6.130055 5.120595 3.420695 17 H 4.454676 2.963088 5.589363 3.107059 3.802701 18 C 2.949173 3.489535 3.457846 4.317825 1.488557 19 H 2.523517 3.454035 2.739896 4.272687 2.154084 20 H 4.011553 4.569703 4.353331 5.306422 2.107732 21 C 3.399226 2.847800 4.247119 3.354700 2.515116 22 H 3.134780 2.211928 3.989863 2.500260 3.233319 23 H 4.475098 3.820158 5.234647 4.088975 3.319074 11 12 13 14 15 11 C 0.000000 12 C 1.397815 0.000000 13 C 2.377447 1.368652 0.000000 14 H 2.212533 3.425096 3.801575 0.000000 15 H 1.101003 2.171178 3.371727 2.577218 0.000000 16 H 2.174042 1.098262 2.144096 4.354740 2.512944 17 H 3.370593 2.134325 1.100094 4.881986 4.270796 18 C 2.500335 2.877143 2.521481 2.208968 3.486487 19 H 3.425245 3.877080 3.364731 2.454708 4.342606 20 H 2.914601 3.354613 3.182938 2.637448 3.769653 21 C 2.900836 2.488925 1.489117 3.497942 4.000226 22 H 3.799463 3.363308 2.150830 4.086714 4.891959 23 H 3.567364 3.034632 2.129748 4.276548 4.618052 16 17 18 19 20 16 H 0.000000 17 H 2.461574 0.000000 18 C 3.962670 3.512878 0.000000 19 H 4.974682 4.258678 1.124277 0.000000 20 H 4.348338 4.136308 1.127801 1.805666 0.000000 21 C 3.455277 2.204057 1.525104 2.199984 2.166521 22 H 4.281771 2.514428 2.184191 2.327605 2.961460 23 H 3.844353 2.562753 2.175239 2.855073 2.267395 21 22 23 21 C 0.000000 22 H 1.125981 0.000000 23 H 1.126019 1.791786 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 8 0 -2.062659 0.002614 0.263499 2 6 0 -0.281773 -0.711355 -1.122961 3 1 0 0.072268 -1.359365 -1.927625 4 6 0 -0.279845 0.695460 -1.126334 5 1 0 0.096167 1.330759 -1.932032 6 6 0 -1.408917 1.137771 -0.255796 7 6 0 -1.411218 -1.137580 -0.248428 8 8 0 -1.863585 2.215993 0.091197 9 8 0 -1.859276 -2.211645 0.116472 10 6 0 1.347666 1.366462 0.146728 11 6 0 2.307971 0.689035 -0.652782 12 6 0 2.317931 -0.708133 -0.611411 13 6 0 1.368422 -1.345808 0.140260 14 1 0 1.155124 2.448283 0.033726 15 1 0 2.912624 1.225151 -1.400566 16 1 0 2.981687 -1.283481 -1.270639 17 1 0 1.238772 -2.432986 0.033290 18 6 0 0.964870 0.767769 1.454718 19 1 0 0.009771 1.227677 1.829242 20 1 0 1.771176 1.057283 2.188194 21 6 0 0.870012 -0.753796 1.412494 22 1 0 -0.192071 -1.079428 1.596273 23 1 0 1.467924 -1.188533 2.261861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226934 0.8924647 0.6829254 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 471.5630480582 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.014967 0.001043 -0.001162 Ang= 1.72 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) = -0.470683078642E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 8 -0.001277702 -0.000631281 -0.002192857 2 6 0.004282984 0.000714125 0.000180568 3 1 -0.000653549 0.000086938 0.000490744 4 6 0.001966755 -0.002672989 0.002077551 5 1 0.000997892 -0.000535617 0.000510323 6 6 -0.001542737 0.000045940 -0.000837067 7 6 0.000263584 0.000346085 -0.002800601 8 8 -0.000806924 -0.000800485 -0.000959982 9 8 0.001657074 0.003504150 -0.000680964 10 6 -0.017752252 0.013123272 -0.018598096 11 6 0.016620021 -0.015792988 0.014441409 12 6 -0.017112929 -0.016768746 -0.013735029 13 6 0.015948554 0.014517545 0.017642533 14 1 -0.002942313 0.002800642 -0.000907237 15 1 0.001524972 -0.000437431 0.002680168 16 1 -0.000601197 -0.000524241 -0.003208945 17 1 0.002179661 0.003093625 0.001300057 18 6 -0.003084958 0.001359195 -0.000983864 19 1 0.000054769 0.002600421 -0.000848136 20 1 0.001098220 -0.000291145 0.000631477 21 6 0.002547157 -0.002300978 0.003450869 22 1 -0.002277610 -0.000707497 0.003377229 23 1 -0.001089474 -0.000728542 -0.001030151 ------------------------------------------------------------------- Cartesian Forces: Max 0.018598096 RMS 0.006913177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026355816 RMS 0.003241290 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08026 -0.00645 0.00339 0.00517 0.00800 Eigenvalues --- 0.01065 0.01594 0.01765 0.01953 0.02041 Eigenvalues --- 0.02344 0.02680 0.02909 0.03131 0.03482 Eigenvalues --- 0.03593 0.03652 0.03708 0.04790 0.05190 Eigenvalues --- 0.05375 0.06584 0.06915 0.06970 0.07378 Eigenvalues --- 0.07517 0.08188 0.08499 0.09499 0.10018 Eigenvalues --- 0.10390 0.11771 0.12049 0.14558 0.15737 Eigenvalues --- 0.16168 0.18650 0.18890 0.19347 0.21350 Eigenvalues --- 0.23877 0.27322 0.27616 0.30383 0.32595 Eigenvalues --- 0.33089 0.34093 0.35346 0.35777 0.35885 Eigenvalues --- 0.36041 0.36227 0.36293 0.36754 0.37098 Eigenvalues --- 0.38148 0.38693 0.46593 0.54432 0.56750 Eigenvalues --- 0.64954 1.00756 1.041131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.50254 0.48048 0.17042 -0.15635 0.15301 D71 D15 R17 D78 D31 1 0.15172 -0.14795 0.14095 -0.13765 0.13653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04752 -0.00305 0.00119 -0.08026 2 R2 0.04682 -0.00493 -0.00274 -0.00645 3 R3 -0.00234 -0.00400 -0.00211 0.00339 4 R4 0.02087 -0.10013 0.00086 0.00517 5 R5 0.00900 -0.02207 -0.00122 0.00800 6 R6 -0.33125 0.48048 0.00148 0.01065 7 R7 -0.00247 -0.00466 -0.00078 0.01594 8 R8 0.00309 -0.02053 0.00072 0.01765 9 R9 -0.36390 0.50254 -0.00155 0.01953 10 R10 -0.00341 -0.00526 0.00122 0.02041 11 R11 0.00267 -0.00565 0.00025 0.02344 12 R12 0.28236 0.00033 0.00070 0.02680 13 R13 0.29936 0.01225 0.00111 0.02909 14 R14 0.03422 -0.07753 -0.00090 0.03131 15 R15 -0.00518 -0.00219 0.00142 0.03482 16 R16 0.01233 -0.01115 0.00046 0.03593 17 R17 -0.23511 0.14095 -0.00037 0.03652 18 R18 -0.00621 0.00857 0.00120 0.03708 19 R19 0.04750 -0.07581 0.00109 0.04790 20 R20 -0.00563 0.00909 -0.00022 0.05190 21 R21 -0.00424 -0.00242 0.00045 0.05375 22 R22 0.01197 -0.00198 -0.00056 0.06584 23 R23 -0.01020 0.00643 0.00000 0.06915 24 R24 -0.00968 0.01398 0.00090 0.06970 25 R25 -0.16327 0.08720 0.00080 0.07378 26 R26 -0.01673 0.01087 0.00019 0.07517 27 R27 -0.00931 0.01487 0.00103 0.08188 28 A1 0.04795 -0.01206 0.00168 0.08499 29 A2 0.02805 0.05634 -0.00184 0.09499 30 A3 -0.10990 0.00449 0.00218 0.10018 31 A4 -0.00169 -0.09473 -0.00062 0.10390 32 A5 0.02332 0.01770 -0.00007 0.11771 33 A6 0.04336 -0.00514 0.00170 0.12049 34 A7 0.07050 -0.05476 -0.00380 0.14558 35 A8 0.02477 0.05322 -0.00123 0.15737 36 A9 0.02382 0.01460 0.00029 0.16168 37 A10 0.00731 0.00342 0.00343 0.18650 38 A11 -0.10560 0.00381 -0.00479 0.18890 39 A12 0.02165 -0.10034 -0.00003 0.19347 40 A13 0.08099 -0.04777 -0.00202 0.21350 41 A14 -0.04739 -0.00944 0.00139 0.23877 42 A15 0.05831 -0.01734 0.00306 0.27322 43 A16 -0.01126 0.02675 0.00336 0.27616 44 A17 -0.04961 -0.01026 -0.00204 0.30383 45 A18 0.05909 -0.01399 0.00065 0.32595 46 A19 -0.01074 0.02448 0.00014 0.33089 47 A20 -0.08638 0.05762 0.03123 0.34093 48 A21 -0.05274 0.04485 0.00469 0.35346 49 A22 0.03560 -0.07105 -0.00524 0.35777 50 A23 0.03197 -0.03254 -0.00089 0.35885 51 A24 0.01619 -0.05561 -0.00181 0.36041 52 A25 0.04779 0.02864 -0.00754 0.36227 53 A26 -0.11404 0.02496 0.01338 0.36293 54 A27 0.03444 0.00763 -0.00023 0.36754 55 A28 0.04422 0.02685 -0.00436 0.37098 56 A29 -0.01807 -0.00058 -0.02082 0.38148 57 A30 -0.02472 -0.02790 -0.00377 0.38693 58 A31 0.04509 0.02504 0.00125 0.46593 59 A32 -0.02706 -0.02642 -0.00056 0.54432 60 A33 -0.01721 -0.00071 0.00038 0.56750 61 A34 0.01408 -0.07425 -0.00021 0.64954 62 A35 0.05791 -0.04628 0.00263 1.00756 63 A36 0.01383 -0.04776 -0.00055 1.04113 64 A37 0.05219 0.02774 0.000001000.00000 65 A38 -0.12423 0.02589 0.000001000.00000 66 A39 0.03862 0.01145 0.000001000.00000 67 A40 0.00491 -0.00458 0.000001000.00000 68 A41 0.00006 -0.02471 0.000001000.00000 69 A42 0.02872 0.02580 0.000001000.00000 70 A43 0.00214 -0.00160 0.000001000.00000 71 A44 -0.03809 0.00303 0.000001000.00000 72 A45 0.00258 -0.00077 0.000001000.00000 73 A46 -0.05711 0.03930 0.000001000.00000 74 A47 0.03610 0.01547 0.000001000.00000 75 A48 0.00325 0.00187 0.000001000.00000 76 A49 -0.00791 -0.01845 0.000001000.00000 77 A50 -0.04042 0.01017 0.000001000.00000 78 A51 -0.00186 -0.00137 0.000001000.00000 79 A52 0.00949 -0.01015 0.000001000.00000 80 A53 -0.10008 0.04309 0.000001000.00000 81 D1 -0.14882 0.04175 0.000001000.00000 82 D2 -0.08623 0.04750 0.000001000.00000 83 D3 0.14970 -0.04565 0.000001000.00000 84 D4 0.08616 -0.03389 0.000001000.00000 85 D5 -0.00099 0.00271 0.000001000.00000 86 D6 -0.15195 0.15301 0.000001000.00000 87 D7 -0.04810 0.10668 0.000001000.00000 88 D8 0.15149 -0.15635 0.000001000.00000 89 D9 0.00054 -0.00604 0.000001000.00000 90 D10 0.10438 -0.05237 0.000001000.00000 91 D11 0.04647 -0.10018 0.000001000.00000 92 D12 -0.10449 0.05013 0.000001000.00000 93 D13 -0.00064 0.00380 0.000001000.00000 94 D14 0.00513 -0.13364 0.000001000.00000 95 D15 0.08511 -0.14795 0.000001000.00000 96 D16 -0.09248 0.03200 0.000001000.00000 97 D17 -0.01250 0.01769 0.000001000.00000 98 D18 -0.01236 0.01055 0.000001000.00000 99 D19 0.06761 -0.00376 0.000001000.00000 100 D20 0.10755 0.01636 0.000001000.00000 101 D21 0.04146 0.01121 0.000001000.00000 102 D22 -0.01432 0.02045 0.000001000.00000 103 D23 0.06705 -0.00535 0.000001000.00000 104 D24 0.00097 -0.01050 0.000001000.00000 105 D25 -0.05481 -0.00126 0.000001000.00000 106 D26 0.00271 -0.00205 0.000001000.00000 107 D27 -0.06338 -0.00720 0.000001000.00000 108 D28 -0.11916 0.00204 0.000001000.00000 109 D29 0.09132 -0.02173 0.000001000.00000 110 D30 0.01155 -0.02929 0.000001000.00000 111 D31 -0.01052 0.13653 0.000001000.00000 112 D32 -0.09030 0.12897 0.000001000.00000 113 D33 0.04602 -0.01097 0.000001000.00000 114 D34 -0.03375 -0.01853 0.000001000.00000 115 D35 -0.06158 -0.00233 0.000001000.00000 116 D36 -0.00444 0.01242 0.000001000.00000 117 D37 0.04473 -0.00218 0.000001000.00000 118 D38 -0.09889 -0.01988 0.000001000.00000 119 D39 -0.04174 -0.00513 0.000001000.00000 120 D40 0.00743 -0.01972 0.000001000.00000 121 D41 -0.00154 -0.00459 0.000001000.00000 122 D42 0.05560 0.01016 0.000001000.00000 123 D43 0.10477 -0.00444 0.000001000.00000 124 D44 -0.04684 -0.00744 0.000001000.00000 125 D45 0.03711 0.00046 0.000001000.00000 126 D46 0.03083 0.00119 0.000001000.00000 127 D47 -0.05392 0.01624 0.000001000.00000 128 D48 0.09129 -0.01707 0.000001000.00000 129 D49 -0.03945 0.00307 0.000001000.00000 130 D50 0.04627 -0.02152 0.000001000.00000 131 D51 0.05357 -0.03507 0.000001000.00000 132 D52 -0.01995 0.05832 0.000001000.00000 133 D53 -0.01265 0.04477 0.000001000.00000 134 D54 0.06620 -0.12149 0.000001000.00000 135 D55 0.07350 -0.13503 0.000001000.00000 136 D56 -0.00027 -0.00223 0.000001000.00000 137 D57 -0.00529 0.01552 0.000001000.00000 138 D58 -0.02512 0.01774 0.000001000.00000 139 D59 -0.01909 0.10605 0.000001000.00000 140 D60 -0.02411 0.12380 0.000001000.00000 141 D61 -0.04394 0.12602 0.000001000.00000 142 D62 0.05668 -0.06797 0.000001000.00000 143 D63 0.05166 -0.05022 0.000001000.00000 144 D64 0.03182 -0.04800 0.000001000.00000 145 D65 -0.00634 -0.01473 0.000001000.00000 146 D66 -0.00107 -0.03130 0.000001000.00000 147 D67 -0.01411 -0.00405 0.000001000.00000 148 D68 -0.00884 -0.02062 0.000001000.00000 149 D69 -0.06596 0.05353 0.000001000.00000 150 D70 0.01951 -0.03857 0.000001000.00000 151 D71 -0.06751 0.15172 0.000001000.00000 152 D72 -0.07036 0.07222 0.000001000.00000 153 D73 0.01512 -0.01988 0.000001000.00000 154 D74 -0.07190 0.17042 0.000001000.00000 155 D75 0.07233 -0.02506 0.000001000.00000 156 D76 0.04805 0.00093 0.000001000.00000 157 D77 0.05669 -0.02028 0.000001000.00000 158 D78 0.06956 -0.13765 0.000001000.00000 159 D79 0.04529 -0.11166 0.000001000.00000 160 D80 0.05392 -0.13287 0.000001000.00000 161 D81 -0.01012 0.04996 0.000001000.00000 162 D82 -0.03440 0.07595 0.000001000.00000 163 D83 -0.02576 0.05474 0.000001000.00000 164 D84 -0.09724 0.07576 0.000001000.00000 165 D85 -0.09353 0.04343 0.000001000.00000 166 D86 -0.11004 0.04319 0.000001000.00000 167 D87 -0.01539 0.00309 0.000001000.00000 168 D88 -0.01496 -0.01842 0.000001000.00000 169 D89 -0.00263 -0.01114 0.000001000.00000 170 D90 -0.01682 0.01937 0.000001000.00000 171 D91 -0.01639 -0.00214 0.000001000.00000 172 D92 -0.00406 0.00515 0.000001000.00000 173 D93 -0.03464 0.01870 0.000001000.00000 174 D94 -0.03421 -0.00281 0.000001000.00000 175 D95 -0.02188 0.00448 0.000001000.00000 176 D96 0.02389 -0.05751 0.000001000.00000 177 D97 0.04372 -0.02920 0.000001000.00000 178 D98 0.02643 -0.03134 0.000001000.00000 RFO step: Lambda0=1.760252586D-05 Lambda=-9.11369605D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.05820345 RMS(Int)= 0.00303165 Iteration 2 RMS(Cart)= 0.00304831 RMS(Int)= 0.00138588 Iteration 3 RMS(Cart)= 0.00001915 RMS(Int)= 0.00138579 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00138579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66286 0.00012 0.00000 0.00023 0.00131 2.66417 R2 2.66343 -0.00002 0.00000 -0.00066 0.00024 2.66368 R3 2.06383 -0.00009 0.00000 0.00023 0.00023 2.06406 R4 2.65851 0.00215 0.00000 0.00968 0.00880 2.66730 R5 2.81697 -0.00180 0.00000 -0.00451 -0.00368 2.81330 R6 4.10615 0.00067 0.00000 0.00899 0.00626 4.11241 R7 2.06503 -0.00038 0.00000 -0.00023 -0.00023 2.06480 R8 2.82087 -0.00388 0.00000 -0.00935 -0.00890 2.81197 R9 4.10542 0.00167 0.00000 -0.00653 -0.00609 4.09933 R10 2.30646 -0.00076 0.00000 -0.00002 0.00075 2.30721 R11 2.30479 0.00231 0.00000 0.00321 0.00593 2.31072 R12 5.17765 0.00065 0.00000 0.00911 0.00895 5.18660 R13 4.72481 0.00390 0.00000 0.21115 0.21112 4.93592 R14 2.68601 -0.02636 0.00000 -0.09397 -0.09331 2.59270 R15 2.08742 -0.00324 0.00000 -0.01129 -0.01129 2.07614 R16 2.81297 0.00326 0.00000 -0.00126 -0.00146 2.81151 R17 2.64149 -0.00031 0.00000 -0.00583 -0.00501 2.63648 R18 2.08059 -0.00244 0.00000 -0.00703 -0.00703 2.07357 R19 2.58638 0.02627 0.00000 0.11168 0.11178 2.69816 R20 2.07541 0.00204 0.00000 0.00658 0.00658 2.08200 R21 2.07888 0.00315 0.00000 0.00950 0.00950 2.08837 R22 2.81402 -0.00174 0.00000 -0.00647 -0.00741 2.80661 R23 2.12457 -0.00062 0.00000 -0.00624 -0.00692 2.11766 R24 2.13123 -0.00031 0.00000 -0.00077 -0.00077 2.13046 R25 2.88203 -0.00188 0.00000 -0.01541 -0.01655 2.86548 R26 2.12779 0.00024 0.00000 -0.00184 -0.00202 2.12577 R27 2.12787 -0.00042 0.00000 -0.00304 -0.00304 2.12483 A1 1.87906 0.00156 0.00000 0.01060 0.01099 1.89005 A2 2.20326 -0.00088 0.00000 -0.00351 -0.00344 2.19981 A3 2.10390 -0.00043 0.00000 -0.00267 -0.00287 2.10103 A4 1.57969 0.00106 0.00000 0.02048 0.02169 1.60138 A5 1.86332 0.00160 0.00000 0.00765 0.00861 1.87193 A6 1.86747 -0.00040 0.00000 -0.00971 -0.01156 1.85591 A7 1.72224 -0.00153 0.00000 -0.01751 -0.01877 1.70347 A8 2.19396 0.00147 0.00000 0.00642 0.00593 2.19989 A9 1.86907 -0.00084 0.00000 -0.00367 -0.00381 1.86526 A10 1.88439 -0.00041 0.00000 0.00568 0.00394 1.88833 A11 2.11528 -0.00065 0.00000 -0.01557 -0.01502 2.10026 A12 1.56551 -0.00131 0.00000 -0.02462 -0.02293 1.54258 A13 1.70457 0.00197 0.00000 0.04997 0.04938 1.75395 A14 1.90406 0.00005 0.00000 -0.00268 -0.00315 1.90090 A15 2.01979 0.00086 0.00000 0.00526 0.00595 2.02574 A16 2.35933 -0.00091 0.00000 -0.00248 -0.00286 2.35646 A17 1.90919 -0.00235 0.00000 -0.01171 -0.01285 1.89634 A18 2.01967 0.00178 0.00000 0.01005 0.01078 2.03045 A19 2.35416 0.00056 0.00000 0.00138 0.00163 2.35579 A20 1.16689 -0.00036 0.00000 0.04775 0.04528 1.21217 A21 1.08526 0.00082 0.00000 -0.06197 -0.06488 1.02039 A22 1.60012 0.00317 0.00000 0.03580 0.03716 1.63727 A23 1.68299 -0.00024 0.00000 0.00418 0.00542 1.68841 A24 1.77015 -0.00191 0.00000 0.00155 -0.00149 1.76866 A25 2.12585 -0.00402 0.00000 -0.02129 -0.02158 2.10426 A26 2.06725 0.00317 0.00000 0.00258 0.00244 2.06969 A27 2.02524 0.00034 0.00000 0.00220 0.00185 2.02709 A28 2.05392 0.00462 0.00000 0.00151 0.00091 2.05483 A29 2.11882 -0.00419 0.00000 -0.01226 -0.01198 2.10684 A30 2.09774 -0.00033 0.00000 0.00767 0.00776 2.10551 A31 2.06805 -0.00449 0.00000 -0.00536 -0.00652 2.06152 A32 2.10618 0.00038 0.00000 -0.00998 -0.00943 2.09675 A33 2.10002 0.00405 0.00000 0.01502 0.01556 2.11558 A34 1.64240 -0.00286 0.00000 -0.03527 -0.03314 1.60926 A35 1.71381 -0.00030 0.00000 0.00414 0.00398 1.71779 A36 1.69755 0.00221 0.00000 0.01662 0.01381 1.71136 A37 2.08151 0.00409 0.00000 0.02864 0.02884 2.11035 A38 2.11319 -0.00368 0.00000 -0.01519 -0.01568 2.09751 A39 2.02252 -0.00003 0.00000 -0.00744 -0.00692 2.01560 A40 1.92480 -0.00043 0.00000 -0.00879 -0.00861 1.91619 A41 1.85914 -0.00107 0.00000 -0.00209 -0.00146 1.85768 A42 1.97461 0.00340 0.00000 0.01122 0.00950 1.98412 A43 1.86053 0.00046 0.00000 0.00803 0.00836 1.86889 A44 1.94390 -0.00221 0.00000 -0.01077 -0.01147 1.93243 A45 1.89503 -0.00026 0.00000 0.00298 0.00443 1.89946 A46 2.11424 0.00078 0.00000 0.00689 0.00320 2.11744 A47 1.98174 -0.00299 0.00000 -0.01352 -0.01282 1.96892 A48 1.91790 -0.00041 0.00000 -0.00444 -0.00453 1.91338 A49 1.88939 0.00135 0.00000 0.00138 0.00030 1.88969 A50 1.92056 0.00220 0.00000 -0.00029 -0.00379 1.91677 A51 1.90845 0.00006 0.00000 0.01070 0.01214 1.92060 A52 1.84013 -0.00002 0.00000 0.00796 0.01045 1.85058 A53 2.29606 -0.00176 0.00000 -0.04397 -0.04902 2.24704 D1 -0.01139 0.00041 0.00000 0.01967 0.02021 0.00882 D2 3.13473 0.00036 0.00000 0.00271 0.00422 3.13896 D3 0.01054 -0.00050 0.00000 -0.00411 -0.00511 0.00543 D4 3.13569 -0.00097 0.00000 -0.01873 -0.02049 3.11520 D5 -0.02178 0.00081 0.00000 0.05986 0.06015 0.03837 D6 2.64265 0.00046 0.00000 0.02780 0.02875 2.67140 D7 -1.82078 0.00216 0.00000 0.08476 0.08450 -1.73628 D8 -2.66584 0.00022 0.00000 0.05706 0.05566 -2.61018 D9 -0.00141 -0.00013 0.00000 0.02500 0.02426 0.02285 D10 1.81835 0.00157 0.00000 0.08196 0.08001 1.89836 D11 1.78682 0.00146 0.00000 0.07741 0.07778 1.86460 D12 -1.83194 0.00111 0.00000 0.04535 0.04638 -1.78555 D13 -0.01218 0.00281 0.00000 0.10230 0.10213 0.08996 D14 -2.68379 0.00006 0.00000 -0.01589 -0.01639 -2.70018 D15 0.47871 0.00064 0.00000 0.00262 0.00303 0.48174 D16 -0.00557 0.00040 0.00000 -0.01381 -0.01267 -0.01824 D17 -3.12626 0.00099 0.00000 0.00470 0.00676 -3.11950 D18 1.92793 -0.00018 0.00000 -0.02884 -0.02996 1.89797 D19 -1.19275 0.00041 0.00000 -0.01032 -0.01054 -1.20329 D20 1.20825 0.00314 0.00000 -0.06094 -0.06044 1.14781 D21 -0.89244 -0.00040 0.00000 -0.08359 -0.08378 -0.97622 D22 -2.94455 -0.00081 0.00000 -0.08061 -0.08075 -3.02530 D23 -1.03241 0.00377 0.00000 -0.06283 -0.06233 -1.09474 D24 -3.13310 0.00023 0.00000 -0.08549 -0.08566 3.06442 D25 1.09798 -0.00019 0.00000 -0.08251 -0.08264 1.01534 D26 -2.96258 0.00274 0.00000 -0.06169 -0.06153 -3.02411 D27 1.21992 -0.00080 0.00000 -0.08434 -0.08486 1.13505 D28 -0.83219 -0.00121 0.00000 -0.08137 -0.08184 -0.91403 D29 0.00796 -0.00018 0.00000 -0.02862 -0.02822 -0.02026 D30 -3.13942 -0.00011 0.00000 -0.00691 -0.00787 3.13589 D31 2.69842 0.00019 0.00000 -0.05186 -0.05077 2.64765 D32 -0.44896 0.00026 0.00000 -0.03015 -0.03042 -0.47938 D33 -1.93864 -0.00026 0.00000 -0.05295 -0.05087 -1.98952 D34 1.19716 -0.00020 0.00000 -0.03124 -0.03052 1.16664 D35 1.03751 0.00369 0.00000 -0.05755 -0.05828 0.97923 D36 -3.11173 0.00008 0.00000 -0.07322 -0.07334 3.09812 D37 -1.04776 -0.00008 0.00000 -0.06934 -0.07018 -1.11794 D38 -1.19165 0.00274 0.00000 -0.05587 -0.05641 -1.24806 D39 0.94230 -0.00086 0.00000 -0.07154 -0.07147 0.87083 D40 3.00627 -0.00103 0.00000 -0.06766 -0.06832 2.93795 D41 2.97161 0.00345 0.00000 -0.04012 -0.04088 2.93073 D42 -1.17763 -0.00016 0.00000 -0.05579 -0.05595 -1.23357 D43 0.88635 -0.00032 0.00000 -0.05191 -0.05279 0.83356 D44 1.52665 0.00034 0.00000 0.11030 0.10815 1.63480 D45 -1.60887 0.00028 0.00000 0.08754 0.08674 -1.52213 D46 -1.48209 0.00125 0.00000 0.06905 0.06809 -1.41400 D47 1.63761 0.00060 0.00000 0.04947 0.04734 1.68495 D48 0.76215 0.00075 0.00000 -0.12411 -0.12424 0.63791 D49 -1.03045 0.00019 0.00000 -0.16803 -0.16728 -1.19774 D50 -1.22544 -0.00014 0.00000 0.01491 0.01655 -1.20889 D51 1.74579 0.00051 0.00000 -0.00472 -0.00321 1.74258 D52 -2.94679 -0.00137 0.00000 -0.01002 -0.00972 -2.95651 D53 0.02445 -0.00071 0.00000 -0.02965 -0.02948 -0.00503 D54 0.58897 -0.00003 0.00000 0.03737 0.03661 0.62558 D55 -2.72298 0.00063 0.00000 0.01773 0.01686 -2.70613 D56 -1.14052 0.00129 0.00000 -0.03499 -0.03392 -1.17444 D57 3.13035 0.00155 0.00000 -0.03888 -0.03865 3.09170 D58 1.04963 0.00060 0.00000 -0.04768 -0.04872 1.00091 D59 -2.85527 -0.00222 0.00000 -0.07857 -0.07745 -2.93272 D60 1.41560 -0.00196 0.00000 -0.08246 -0.08218 1.33342 D61 -0.66512 -0.00291 0.00000 -0.09126 -0.09225 -0.75737 D62 0.65807 0.00008 0.00000 -0.02858 -0.02787 0.63021 D63 -1.35424 0.00033 0.00000 -0.03248 -0.03259 -1.38684 D64 2.84822 -0.00062 0.00000 -0.04128 -0.04266 2.80556 D65 0.05400 -0.00021 0.00000 -0.00940 -0.00907 0.04493 D66 3.05277 -0.00040 0.00000 -0.01062 -0.01080 3.04197 D67 -2.91939 -0.00046 0.00000 0.01201 0.01269 -2.90670 D68 0.07938 -0.00064 0.00000 0.01079 0.01096 0.09034 D69 1.16184 0.00082 0.00000 0.02161 0.02055 1.18240 D70 2.93806 -0.00043 0.00000 0.01114 0.01025 2.94831 D71 -0.60135 0.00070 0.00000 0.02699 0.02731 -0.57403 D72 -1.83745 0.00131 0.00000 0.02493 0.02444 -1.81301 D73 -0.06123 0.00006 0.00000 0.01446 0.01413 -0.04709 D74 2.68255 0.00119 0.00000 0.03031 0.03120 2.71375 D75 -1.25957 0.00036 0.00000 -0.03980 -0.04017 -1.29974 D76 0.89975 0.00076 0.00000 -0.05339 -0.05758 0.84218 D77 2.90100 0.00127 0.00000 -0.04553 -0.04740 2.85360 D78 0.47295 -0.00248 0.00000 -0.07472 -0.07433 0.39861 D79 2.63227 -0.00207 0.00000 -0.08831 -0.09174 2.54053 D80 -1.64967 -0.00157 0.00000 -0.08045 -0.08157 -1.73124 D81 -3.05375 -0.00046 0.00000 -0.05146 -0.05021 -3.10396 D82 -0.89442 -0.00005 0.00000 -0.06506 -0.06762 -0.96205 D83 1.10682 0.00045 0.00000 -0.05719 -0.05745 1.04937 D84 0.49656 0.00031 0.00000 0.11442 0.11490 0.61145 D85 2.50800 -0.00091 0.00000 0.11194 0.11338 2.62138 D86 -1.71090 -0.00215 0.00000 0.11448 0.11742 -1.59349 D87 0.14748 -0.00109 0.00000 0.07895 0.07948 0.22696 D88 -2.01039 -0.00007 0.00000 0.09484 0.09734 -1.91306 D89 2.25943 -0.00132 0.00000 0.07932 0.07988 2.33931 D90 2.32732 -0.00078 0.00000 0.06736 0.06623 2.39355 D91 0.16945 0.00024 0.00000 0.08325 0.08409 0.25353 D92 -1.84392 -0.00102 0.00000 0.06773 0.06663 -1.77728 D93 -1.91244 -0.00165 0.00000 0.07275 0.07246 -1.83997 D94 2.21287 -0.00063 0.00000 0.08864 0.09032 2.30319 D95 0.19950 -0.00188 0.00000 0.07312 0.07287 0.27237 D96 -0.21054 0.00078 0.00000 0.15813 0.15410 -0.05644 D97 1.98407 -0.00177 0.00000 0.13748 0.13203 2.11611 D98 -2.24298 -0.00059 0.00000 0.15438 0.15032 -2.09265 Item Value Threshold Converged? Maximum Force 0.026356 0.000450 NO RMS Force 0.003241 0.000300 NO Maximum Displacement 0.230678 0.001800 NO RMS Displacement 0.058382 0.001200 NO Predicted change in Energy=-6.717061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.033277 0.149701 0.342760 2 6 0 0.233604 0.737080 -1.057815 3 1 0 -0.159032 1.345681 -1.875406 4 6 0 0.300806 -0.672519 -1.029950 5 1 0 0.000406 -1.346547 -1.835752 6 6 0 1.429386 -1.033356 -0.129763 7 6 0 1.338913 1.248850 -0.201832 8 8 0 1.925677 -2.080057 0.255940 9 8 0 1.726451 2.357699 0.137966 10 6 0 -1.379312 -1.407919 0.128551 11 6 0 -2.312427 -0.770052 -0.649135 12 6 0 -2.369426 0.622427 -0.584006 13 6 0 -1.419749 1.296854 0.241758 14 1 0 -1.173358 -2.478067 -0.010682 15 1 0 -2.863745 -1.316596 -1.424617 16 1 0 -3.037278 1.180858 -1.259264 17 1 0 -1.301264 2.394421 0.190774 18 6 0 -1.073115 -0.851006 1.473764 19 1 0 -0.154274 -1.341441 1.887272 20 1 0 -1.932964 -1.141487 2.142566 21 6 0 -0.928923 0.658384 1.489657 22 1 0 0.147796 0.936973 1.658431 23 1 0 -1.501006 1.091040 2.355582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354877 0.000000 3 H 3.340187 1.092252 0.000000 4 C 2.358354 1.411475 2.235929 0.000000 5 H 3.334252 2.236307 2.697237 1.092644 0.000000 6 C 1.409818 2.329296 3.351143 1.488030 2.247326 7 C 1.409557 1.488732 2.248125 2.335616 3.346249 8 O 2.234041 3.539113 4.541402 2.504971 2.935963 9 O 2.238601 2.506969 2.938179 3.546648 4.538307 10 C 3.757370 2.934277 3.617630 2.169270 2.401223 11 C 4.551367 2.986760 3.258401 2.642635 2.662630 12 C 4.523954 2.648284 2.660199 3.000982 3.325633 13 C 3.639993 2.176192 2.464584 2.907916 3.649720 14 H 4.160841 3.662404 4.373455 2.544027 2.447231 15 H 5.408740 3.734394 3.821833 3.253457 2.893663 16 H 5.416668 3.306991 2.948067 3.824970 3.993449 17 H 4.022565 2.581002 2.583341 3.669184 4.449269 18 C 3.454020 3.261660 4.108276 2.861486 3.514385 19 H 3.065029 3.625498 4.623678 3.027332 3.726239 20 H 4.542856 4.297147 5.047469 3.908263 4.427977 21 C 3.216949 2.801299 3.519767 3.103539 3.992711 22 H 2.430190 2.724943 3.570601 3.137079 4.176781 23 H 4.174772 3.845184 4.446009 4.221195 5.075761 6 7 8 9 10 6 C 0.000000 7 C 2.285136 0.000000 8 O 1.220923 3.411081 0.000000 9 O 3.414554 1.222781 4.443792 0.000000 10 C 2.845314 3.815275 3.375048 4.881161 0.000000 11 C 3.786851 4.196228 4.527339 5.168645 1.371996 12 C 4.168804 3.780244 5.143621 4.506509 2.368621 13 C 3.699389 2.794510 4.753483 3.321858 2.707443 14 H 2.979203 4.498662 3.135844 5.640534 1.098645 15 H 4.493089 5.073367 5.132806 6.083750 2.150398 16 H 5.111712 4.502647 6.128648 5.101992 3.372928 17 H 4.394183 2.904652 5.517095 3.028398 3.803650 18 C 2.977761 3.610387 3.462140 4.462926 1.487786 19 H 2.582891 3.647406 2.744630 4.503425 2.144350 20 H 4.059627 4.681356 4.396519 5.445552 2.105653 21 C 3.323571 2.890132 4.143652 3.430124 2.514968 22 H 2.953355 2.230830 3.772309 2.611977 3.189218 23 H 4.390580 3.824971 5.119229 4.115668 3.349518 11 12 13 14 15 11 C 0.000000 12 C 1.395166 0.000000 13 C 2.421294 1.427804 0.000000 14 H 2.149980 3.372290 3.791367 0.000000 15 H 1.097285 2.170435 3.419364 2.491111 0.000000 16 H 2.168805 1.101746 2.209733 4.291956 2.508930 17 H 3.426629 2.209348 1.105120 4.878328 4.338488 18 C 2.459502 2.843562 2.500260 2.204758 3.438567 19 H 3.378974 3.856279 3.357044 2.435709 4.279072 20 H 2.841752 3.276596 3.134002 2.645737 3.690774 21 C 2.920435 2.525157 1.485196 3.485411 4.017097 22 H 3.780409 3.385833 2.143286 4.024163 4.863449 23 H 3.626347 3.100795 2.125374 4.294774 4.684407 16 17 18 19 20 16 H 0.000000 17 H 2.566922 0.000000 18 C 3.931393 3.497272 0.000000 19 H 4.957256 4.260323 1.120617 0.000000 20 H 4.264416 4.087931 1.127393 1.808008 0.000000 21 C 3.503527 2.199900 1.516345 2.181164 2.161926 22 H 4.326328 2.525459 2.172923 2.309716 2.980595 23 H 3.928780 2.534777 2.175370 2.819568 2.283887 21 22 23 21 C 0.000000 22 H 1.124909 0.000000 23 H 1.124409 1.796748 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 8 0 -2.076148 0.107902 0.253788 2 6 0 -0.336935 -0.721483 -1.099985 3 1 0 -0.004982 -1.396820 -1.891656 4 6 0 -0.247540 0.687039 -1.118300 5 1 0 0.135017 1.296336 -1.940661 6 6 0 -1.339290 1.200422 -0.247235 7 6 0 -1.501931 -1.078917 -0.244796 8 8 0 -1.720679 2.307917 0.097223 9 8 0 -2.014034 -2.126097 0.124469 10 6 0 1.490495 1.270530 0.041229 11 6 0 2.355845 0.507691 -0.701483 12 6 0 2.257151 -0.879581 -0.590933 13 6 0 1.229100 -1.416805 0.241609 14 1 0 1.406227 2.351620 -0.135297 15 1 0 2.973253 0.963626 -1.485680 16 1 0 2.866544 -1.530749 -1.237822 17 1 0 0.990085 -2.495625 0.224028 18 6 0 1.109019 0.796276 1.398825 19 1 0 0.245645 1.398891 1.782523 20 1 0 1.988107 1.012131 2.070856 21 6 0 0.797973 -0.686525 1.460882 22 1 0 -0.304876 -0.838525 1.622254 23 1 0 1.308557 -1.150536 2.348740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234199 0.8844671 0.6775203 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 471.0289143849 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999324 0.016717 -0.003518 0.032553 Ang= 4.21 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) = -0.464018843401E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 8 0.002563966 0.000733188 0.001233425 2 6 -0.001720090 0.000764758 0.000383641 3 1 -0.000607636 -0.000164837 0.000320274 4 6 -0.000123890 0.000619629 0.000662826 5 1 0.000123215 0.000256333 -0.000306584 6 6 0.000682585 -0.000017467 -0.001178045 7 6 0.000046860 0.001625912 0.000395630 8 8 -0.000780262 0.001161668 -0.000041629 9 8 -0.000161701 -0.004746027 -0.002748101 10 6 0.016218932 -0.013471151 0.013864359 11 6 -0.013202842 0.015888718 -0.015523347 12 6 0.016621474 0.019555502 0.017623762 13 6 -0.020830012 -0.012982844 -0.024158933 14 1 0.001242511 -0.003304725 0.000416729 15 1 -0.002906837 -0.000128614 -0.001357103 16 1 0.003541094 0.000587781 0.001754145 17 1 -0.001632516 -0.003088755 -0.001902941 18 6 0.000338889 -0.003534027 0.004147516 19 1 0.001999162 0.000686852 0.001010735 20 1 0.000957636 -0.000595083 0.001083058 21 6 -0.000027397 0.000681738 -0.000303759 22 1 -0.001268432 0.000341136 0.004287299 23 1 -0.001074708 -0.000869684 0.000337043 ------------------------------------------------------------------- Cartesian Forces: Max 0.024158933 RMS 0.007248780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029871887 RMS 0.003449963 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 31 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 --- -0.08055 -0.00811 0.00272 0.00518 0.00833 Eigenvalues --- 0.01098 0.01564 0.01758 0.01944 0.02023 Eigenvalues --- 0.02377 0.02684 0.02893 0.03158 0.03523 Eigenvalues --- 0.03585 0.03686 0.03733 0.04752 0.05191 Eigenvalues --- 0.05358 0.06552 0.06914 0.06969 0.07295 Eigenvalues --- 0.07461 0.08194 0.08481 0.09558 0.09874 Eigenvalues --- 0.10411 0.11721 0.12158 0.14500 0.15691 Eigenvalues --- 0.16146 0.18428 0.19012 0.19382 0.21319 Eigenvalues --- 0.23780 0.27441 0.27753 0.30344 0.32537 Eigenvalues --- 0.33131 0.35274 0.35473 0.35835 0.35887 Eigenvalues --- 0.36051 0.36228 0.36747 0.36900 0.37270 Eigenvalues --- 0.38665 0.41014 0.46574 0.54430 0.56796 Eigenvalues --- 0.64913 1.00125 1.047961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50049 0.48504 0.17027 -0.15854 0.15255 D6 D15 R17 D31 D55 1 0.15167 -0.14459 0.14102 0.13646 -0.13583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04875 -0.00348 -0.00011 -0.08055 2 R2 0.04538 -0.00460 0.00291 -0.00811 3 R3 -0.00239 -0.00401 -0.00263 0.00272 4 R4 0.02062 -0.10016 0.00041 0.00518 5 R5 0.00944 -0.02243 -0.00188 0.00833 6 R6 -0.33831 0.48504 0.00148 0.01098 7 R7 -0.00247 -0.00470 -0.00093 0.01564 8 R8 0.00641 -0.02079 0.00114 0.01758 9 R9 -0.35828 0.50049 0.00080 0.01944 10 R10 -0.00467 -0.00500 0.00151 0.02023 11 R11 0.00619 -0.00570 0.00075 0.02377 12 R12 0.27851 0.00876 0.00001 0.02684 13 R13 0.27645 0.00570 0.00012 0.02893 14 R14 0.04547 -0.08311 -0.00015 0.03158 15 R15 -0.00397 -0.00264 0.00065 0.03523 16 R16 0.01230 -0.01100 0.00017 0.03585 17 R17 -0.23553 0.14102 0.00007 0.03686 18 R18 -0.00547 0.00835 0.00004 0.03733 19 R19 0.03359 -0.06945 0.00093 0.04752 20 R20 -0.00641 0.00934 0.00017 0.05191 21 R21 -0.00533 -0.00211 0.00037 0.05358 22 R22 0.01477 -0.00278 0.00035 0.06552 23 R23 -0.01022 0.00603 0.00001 0.06914 24 R24 -0.00968 0.01418 -0.00071 0.06969 25 R25 -0.16110 0.08575 0.00079 0.07295 26 R26 -0.01619 0.01105 -0.00065 0.07461 27 R27 -0.00905 0.01487 0.00027 0.08194 28 A1 0.04773 -0.01172 0.00109 0.08481 29 A2 0.02758 0.05728 0.00134 0.09558 30 A3 -0.11172 0.00326 -0.00049 0.09874 31 A4 -0.00333 -0.09659 0.00103 0.10411 32 A5 0.02673 0.01642 -0.00141 0.11721 33 A6 0.04662 -0.00482 -0.00119 0.12158 34 A7 0.06796 -0.05171 0.00251 0.14500 35 A8 0.02381 0.05400 0.00076 0.15691 36 A9 0.02002 0.01640 -0.00128 0.16146 37 A10 0.00455 0.00363 -0.00165 0.18428 38 A11 -0.10384 0.00658 0.00403 0.19012 39 A12 0.02610 -0.09947 0.00030 0.19382 40 A13 0.07981 -0.05147 0.00329 0.21319 41 A14 -0.04417 -0.01127 0.00015 0.23780 42 A15 0.05491 -0.01470 -0.00275 0.27441 43 A16 -0.00984 0.02606 -0.00802 0.27753 44 A17 -0.04987 -0.00976 -0.00049 0.30344 45 A18 0.06046 -0.01421 -0.00022 0.32537 46 A19 -0.01292 0.02434 -0.00010 0.33131 47 A20 -0.09049 0.05608 0.00570 0.35274 48 A21 -0.04577 0.04697 -0.00914 0.35473 49 A22 0.03328 -0.07490 0.00350 0.35835 50 A23 0.03248 -0.03248 0.00083 0.35887 51 A24 0.01652 -0.05260 0.00085 0.36051 52 A25 0.04708 0.03198 0.00075 0.36228 53 A26 -0.11518 0.02898 0.00337 0.36747 54 A27 0.03347 0.00797 -0.00834 0.36900 55 A28 0.04531 0.02498 0.00850 0.37270 56 A29 -0.01740 -0.00026 -0.00559 0.38665 57 A30 -0.02584 -0.02687 0.04024 0.41014 58 A31 0.04444 0.02659 0.00001 0.46574 59 A32 -0.02542 -0.02806 0.00195 0.54430 60 A33 -0.01816 -0.00051 -0.00032 0.56796 61 A34 0.01885 -0.07287 0.00014 0.64913 62 A35 0.05436 -0.04447 -0.00541 1.00125 63 A36 0.01325 -0.05074 -0.00181 1.04796 64 A37 0.05037 0.02681 0.000001000.00000 65 A38 -0.12263 0.02347 0.000001000.00000 66 A39 0.03954 0.01175 0.000001000.00000 67 A40 0.00626 -0.00589 0.000001000.00000 68 A41 0.00350 -0.02599 0.000001000.00000 69 A42 0.02263 0.03064 0.000001000.00000 70 A43 -0.00205 -0.00025 0.000001000.00000 71 A44 -0.03285 0.00027 0.000001000.00000 72 A45 0.00270 -0.00142 0.000001000.00000 73 A46 -0.05030 0.03616 0.000001000.00000 74 A47 0.04233 0.01194 0.000001000.00000 75 A48 0.00475 0.00523 0.000001000.00000 76 A49 -0.01294 -0.01780 0.000001000.00000 77 A50 -0.04603 0.01061 0.000001000.00000 78 A51 -0.00266 -0.00013 0.000001000.00000 79 A52 0.01335 -0.01169 0.000001000.00000 80 A53 -0.09705 0.04460 0.000001000.00000 81 D1 -0.15310 0.04224 0.000001000.00000 82 D2 -0.08799 0.04939 0.000001000.00000 83 D3 0.14890 -0.04637 0.000001000.00000 84 D4 0.08760 -0.03591 0.000001000.00000 85 D5 -0.00541 -0.00095 0.000001000.00000 86 D6 -0.15657 0.15167 0.000001000.00000 87 D7 -0.05535 0.10205 0.000001000.00000 88 D8 0.14630 -0.15854 0.000001000.00000 89 D9 -0.00487 -0.00592 0.000001000.00000 90 D10 0.09635 -0.05554 0.000001000.00000 91 D11 0.04238 -0.10530 0.000001000.00000 92 D12 -0.10878 0.04732 0.000001000.00000 93 D13 -0.00756 -0.00230 0.000001000.00000 94 D14 0.00982 -0.13259 0.000001000.00000 95 D15 0.08577 -0.14459 0.000001000.00000 96 D16 -0.08759 0.03228 0.000001000.00000 97 D17 -0.01164 0.02029 0.000001000.00000 98 D18 -0.00488 0.01170 0.000001000.00000 99 D19 0.07107 -0.00030 0.000001000.00000 100 D20 0.11400 0.01806 0.000001000.00000 101 D21 0.05146 0.01120 0.000001000.00000 102 D22 -0.00561 0.02169 0.000001000.00000 103 D23 0.07293 -0.00380 0.000001000.00000 104 D24 0.01039 -0.01066 0.000001000.00000 105 D25 -0.04667 -0.00017 0.000001000.00000 106 D26 0.00783 -0.00142 0.000001000.00000 107 D27 -0.05470 -0.00828 0.000001000.00000 108 D28 -0.11177 0.00221 0.000001000.00000 109 D29 0.09754 -0.02204 0.000001000.00000 110 D30 0.01426 -0.03065 0.000001000.00000 111 D31 -0.00143 0.13646 0.000001000.00000 112 D32 -0.08470 0.12786 0.000001000.00000 113 D33 0.05348 -0.01045 0.000001000.00000 114 D34 -0.02979 -0.01906 0.000001000.00000 115 D35 -0.05475 -0.00037 0.000001000.00000 116 D36 0.00403 0.01389 0.000001000.00000 117 D37 0.05262 -0.00001 0.000001000.00000 118 D38 -0.09159 -0.02010 0.000001000.00000 119 D39 -0.03282 -0.00583 0.000001000.00000 120 D40 0.01578 -0.01974 0.000001000.00000 121 D41 0.00303 -0.00312 0.000001000.00000 122 D42 0.06180 0.01115 0.000001000.00000 123 D43 0.11039 -0.00276 0.000001000.00000 124 D44 -0.06201 -0.01046 0.000001000.00000 125 D45 0.02505 -0.00135 0.000001000.00000 126 D46 0.01864 -0.00067 0.000001000.00000 127 D47 -0.06366 0.01218 0.000001000.00000 128 D48 0.10852 -0.02000 0.000001000.00000 129 D49 -0.01535 -0.00527 0.000001000.00000 130 D50 0.04692 -0.02195 0.000001000.00000 131 D51 0.05637 -0.03750 0.000001000.00000 132 D52 -0.01974 0.05647 0.000001000.00000 133 D53 -0.01029 0.04093 0.000001000.00000 134 D54 0.06057 -0.12028 0.000001000.00000 135 D55 0.07002 -0.13583 0.000001000.00000 136 D56 0.00064 -0.00137 0.000001000.00000 137 D57 -0.00197 0.01590 0.000001000.00000 138 D58 -0.02106 0.01707 0.000001000.00000 139 D59 -0.01301 0.10924 0.000001000.00000 140 D60 -0.01562 0.12651 0.000001000.00000 141 D61 -0.03471 0.12769 0.000001000.00000 142 D62 0.05825 -0.06552 0.000001000.00000 143 D63 0.05564 -0.04825 0.000001000.00000 144 D64 0.03655 -0.04708 0.000001000.00000 145 D65 -0.00573 -0.01588 0.000001000.00000 146 D66 -0.00050 -0.03107 0.000001000.00000 147 D67 -0.01613 -0.00338 0.000001000.00000 148 D68 -0.01090 -0.01857 0.000001000.00000 149 D69 -0.06596 0.05321 0.000001000.00000 150 D70 0.01756 -0.03990 0.000001000.00000 151 D71 -0.07451 0.15255 0.000001000.00000 152 D72 -0.07070 0.07093 0.000001000.00000 153 D73 0.01283 -0.02218 0.000001000.00000 154 D74 -0.07925 0.17027 0.000001000.00000 155 D75 0.07427 -0.02363 0.000001000.00000 156 D76 0.04783 0.00214 0.000001000.00000 157 D77 0.05910 -0.01875 0.000001000.00000 158 D78 0.07783 -0.13497 0.000001000.00000 159 D79 0.05139 -0.10920 0.000001000.00000 160 D80 0.06266 -0.13009 0.000001000.00000 161 D81 -0.00474 0.05049 0.000001000.00000 162 D82 -0.03117 0.07626 0.000001000.00000 163 D83 -0.01990 0.05537 0.000001000.00000 164 D84 -0.11328 0.07392 0.000001000.00000 165 D85 -0.10708 0.04017 0.000001000.00000 166 D86 -0.12329 0.03846 0.000001000.00000 167 D87 -0.02011 0.00467 0.000001000.00000 168 D88 -0.02214 -0.01815 0.000001000.00000 169 D89 -0.00983 -0.01010 0.000001000.00000 170 D90 -0.02056 0.02018 0.000001000.00000 171 D91 -0.02260 -0.00264 0.000001000.00000 172 D92 -0.01029 0.00541 0.000001000.00000 173 D93 -0.04050 0.01918 0.000001000.00000 174 D94 -0.04254 -0.00364 0.000001000.00000 175 D95 -0.03023 0.00441 0.000001000.00000 176 D96 -0.00110 -0.05290 0.000001000.00000 177 D97 0.02425 -0.02705 0.000001000.00000 178 D98 0.00446 -0.02828 0.000001000.00000 RFO step: Lambda0=1.559183956D-07 Lambda=-1.02617178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.04608133 RMS(Int)= 0.00354400 Iteration 2 RMS(Cart)= 0.00303826 RMS(Int)= 0.00060526 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00060523 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66417 0.00013 0.00000 0.00121 0.00183 2.66600 R2 2.66368 0.00012 0.00000 0.00031 0.00088 2.66456 R3 2.06406 -0.00011 0.00000 -0.00027 -0.00027 2.06379 R4 2.66730 -0.00116 0.00000 -0.00269 -0.00298 2.66432 R5 2.81330 -0.00040 0.00000 -0.00393 -0.00374 2.80955 R6 4.11241 -0.00031 0.00000 -0.00455 -0.00578 4.10663 R7 2.06480 0.00003 0.00000 0.00077 0.00077 2.06557 R8 2.81197 0.00060 0.00000 0.00084 0.00078 2.81274 R9 4.09933 -0.00161 0.00000 -0.00749 -0.00733 4.09199 R10 2.30721 -0.00107 0.00000 -0.00056 -0.00022 2.30699 R11 2.31072 -0.00500 0.00000 -0.00345 -0.00218 2.30854 R12 5.18660 0.00112 0.00000 -0.03455 -0.03437 5.15223 R13 4.93592 0.00126 0.00000 0.25538 0.25507 5.19099 R14 2.59270 0.02551 0.00000 0.05913 0.05939 2.65209 R15 2.07614 0.00340 0.00000 0.00601 0.00601 2.08214 R16 2.81151 0.00078 0.00000 0.00738 0.00730 2.81880 R17 2.63648 0.00206 0.00000 0.00516 0.00547 2.64195 R18 2.07357 0.00248 0.00000 0.00472 0.00472 2.07829 R19 2.69816 -0.02987 0.00000 -0.07307 -0.07304 2.62511 R20 2.08200 -0.00292 0.00000 -0.00551 -0.00551 2.07649 R21 2.08837 -0.00315 0.00000 -0.00613 -0.00613 2.08225 R22 2.80661 0.00731 0.00000 0.01990 0.01978 2.82639 R23 2.11766 0.00151 0.00000 0.00148 0.00135 2.11901 R24 2.13046 0.00007 0.00000 -0.00020 -0.00020 2.13026 R25 2.86548 0.00177 0.00000 0.00639 0.00564 2.87111 R26 2.12577 0.00021 0.00000 -0.00104 -0.00098 2.12479 R27 2.12483 0.00047 0.00000 0.00085 0.00085 2.12568 A1 1.89005 -0.00203 0.00000 -0.00513 -0.00511 1.88494 A2 2.19981 0.00107 0.00000 0.00036 0.00035 2.20016 A3 2.10103 0.00041 0.00000 -0.00137 -0.00155 2.09949 A4 1.60138 -0.00194 0.00000 0.00439 0.00512 1.60650 A5 1.87193 -0.00168 0.00000 -0.00064 -0.00008 1.87185 A6 1.85591 0.00046 0.00000 -0.00406 -0.00491 1.85100 A7 1.70347 0.00233 0.00000 0.00273 0.00191 1.70539 A8 2.19989 -0.00136 0.00000 -0.00545 -0.00560 2.19429 A9 1.86526 0.00099 0.00000 -0.00079 -0.00098 1.86428 A10 1.88833 0.00043 0.00000 0.00307 0.00237 1.89070 A11 2.10026 0.00035 0.00000 -0.00687 -0.00676 2.09350 A12 1.54258 0.00096 0.00000 -0.01602 -0.01543 1.52716 A13 1.75395 -0.00157 0.00000 0.04266 0.04223 1.79618 A14 1.90090 0.00031 0.00000 0.00184 0.00171 1.90262 A15 2.02574 -0.00068 0.00000 -0.00287 -0.00200 2.02373 A16 2.35646 0.00037 0.00000 0.00107 0.00032 2.35679 A17 1.89634 0.00241 0.00000 0.00424 0.00366 1.90000 A18 2.03045 -0.00124 0.00000 -0.00066 -0.00001 2.03044 A19 2.35579 -0.00115 0.00000 -0.00319 -0.00334 2.35245 A20 1.21217 0.00188 0.00000 0.04217 0.04153 1.25370 A21 1.02039 0.00083 0.00000 -0.04839 -0.04948 0.97091 A22 1.63727 -0.00408 0.00000 -0.00090 -0.00075 1.63652 A23 1.68841 0.00021 0.00000 0.00501 0.00540 1.69381 A24 1.76866 0.00281 0.00000 -0.00265 -0.00349 1.76517 A25 2.10426 0.00394 0.00000 0.01112 0.01112 2.11538 A26 2.06969 -0.00283 0.00000 -0.01324 -0.01307 2.05662 A27 2.02709 -0.00054 0.00000 0.00169 0.00160 2.02869 A28 2.05483 -0.00433 0.00000 -0.00239 -0.00252 2.05231 A29 2.10684 0.00372 0.00000 0.00773 0.00778 2.11462 A30 2.10551 0.00054 0.00000 -0.00359 -0.00365 2.10186 A31 2.06152 0.00505 0.00000 0.00713 0.00654 2.06806 A32 2.09675 -0.00010 0.00000 0.00444 0.00436 2.10111 A33 2.11558 -0.00499 0.00000 -0.01592 -0.01584 2.09974 A34 1.60926 0.00216 0.00000 -0.01365 -0.01301 1.59625 A35 1.71779 -0.00012 0.00000 -0.00159 -0.00182 1.71596 A36 1.71136 -0.00147 0.00000 0.00796 0.00710 1.71846 A37 2.11035 -0.00424 0.00000 -0.01407 -0.01407 2.09628 A38 2.09751 0.00395 0.00000 0.01305 0.01295 2.11045 A39 2.01560 0.00006 0.00000 0.00384 0.00400 2.01961 A40 1.91619 0.00063 0.00000 0.00139 0.00175 1.91794 A41 1.85768 0.00197 0.00000 0.00911 0.00910 1.86678 A42 1.98412 -0.00425 0.00000 -0.01535 -0.01575 1.96837 A43 1.86889 -0.00046 0.00000 0.00414 0.00444 1.87332 A44 1.93243 0.00212 0.00000 -0.00235 -0.00328 1.92915 A45 1.89946 0.00017 0.00000 0.00470 0.00533 1.90479 A46 2.11744 -0.00246 0.00000 0.01105 0.00962 2.12706 A47 1.96892 0.00261 0.00000 0.00854 0.00901 1.97793 A48 1.91338 0.00069 0.00000 0.00488 0.00558 1.91896 A49 1.88969 -0.00111 0.00000 0.00184 0.00111 1.89079 A50 1.91677 -0.00244 0.00000 -0.01957 -0.02157 1.89520 A51 1.92060 -0.00031 0.00000 0.00113 0.00171 1.92231 A52 1.85058 0.00045 0.00000 0.00320 0.00416 1.85474 A53 2.24704 -0.00084 0.00000 -0.05915 -0.05948 2.18756 D1 0.00882 0.00010 0.00000 0.02098 0.02110 0.02992 D2 3.13896 0.00014 0.00000 0.02336 0.02381 -3.12042 D3 0.00543 0.00013 0.00000 -0.00993 -0.01024 -0.00481 D4 3.11520 0.00037 0.00000 -0.00002 -0.00066 3.11453 D5 0.03837 -0.00030 0.00000 0.04159 0.04167 0.08005 D6 2.67140 -0.00010 0.00000 0.01373 0.01420 2.68561 D7 -1.73628 -0.00126 0.00000 0.06305 0.06286 -1.67341 D8 -2.61018 0.00016 0.00000 0.04546 0.04478 -2.56540 D9 0.02285 0.00036 0.00000 0.01759 0.01731 0.04016 D10 1.89836 -0.00081 0.00000 0.06691 0.06597 1.96433 D11 1.86460 -0.00197 0.00000 0.04425 0.04459 1.90920 D12 -1.78555 -0.00178 0.00000 0.01638 0.01713 -1.76843 D13 0.08996 -0.00294 0.00000 0.06570 0.06579 0.15574 D14 -2.70018 -0.00016 0.00000 -0.00238 -0.00275 -2.70294 D15 0.48174 -0.00050 0.00000 -0.01506 -0.01499 0.46676 D16 -0.01824 -0.00032 0.00000 -0.00542 -0.00504 -0.02328 D17 -3.11950 -0.00065 0.00000 -0.01810 -0.01727 -3.13677 D18 1.89797 0.00063 0.00000 -0.00893 -0.00963 1.88834 D19 -1.20329 0.00029 0.00000 -0.02160 -0.02186 -1.22515 D20 1.14781 -0.00345 0.00000 -0.07516 -0.07506 1.07275 D21 -0.97622 0.00047 0.00000 -0.05789 -0.05801 -1.03423 D22 -3.02530 0.00079 0.00000 -0.06341 -0.06345 -3.08875 D23 -1.09474 -0.00395 0.00000 -0.07619 -0.07613 -1.17087 D24 3.06442 -0.00003 0.00000 -0.05892 -0.05908 3.00534 D25 1.01534 0.00029 0.00000 -0.06443 -0.06452 0.95083 D26 -3.02411 -0.00310 0.00000 -0.07547 -0.07550 -3.09961 D27 1.13505 0.00081 0.00000 -0.05820 -0.05845 1.07661 D28 -0.91403 0.00113 0.00000 -0.06372 -0.06389 -0.97791 D29 -0.02026 -0.00032 0.00000 -0.02431 -0.02424 -0.04450 D30 3.13589 -0.00036 0.00000 -0.02730 -0.02767 3.10822 D31 2.64765 -0.00076 0.00000 -0.04990 -0.04953 2.59811 D32 -0.47938 -0.00079 0.00000 -0.05289 -0.05296 -0.53235 D33 -1.98952 -0.00048 0.00000 -0.04478 -0.04423 -2.03375 D34 1.16664 -0.00051 0.00000 -0.04777 -0.04766 1.11898 D35 0.97923 -0.00407 0.00000 -0.07848 -0.07858 0.90065 D36 3.09812 -0.00075 0.00000 -0.06657 -0.06656 3.03155 D37 -1.11794 -0.00058 0.00000 -0.06398 -0.06416 -1.18210 D38 -1.24806 -0.00308 0.00000 -0.06699 -0.06709 -1.31515 D39 0.87083 0.00023 0.00000 -0.05508 -0.05507 0.81575 D40 2.93795 0.00041 0.00000 -0.05249 -0.05267 2.88528 D41 2.93073 -0.00351 0.00000 -0.06007 -0.06015 2.87058 D42 -1.23357 -0.00020 0.00000 -0.04816 -0.04813 -1.28171 D43 0.83356 -0.00002 0.00000 -0.04557 -0.04573 0.78782 D44 1.63480 -0.00067 0.00000 0.07775 0.07721 1.71201 D45 -1.52213 -0.00063 0.00000 0.08093 0.08084 -1.44129 D46 -1.41400 -0.00075 0.00000 0.01959 0.01905 -1.39495 D47 1.68495 -0.00034 0.00000 0.03307 0.03202 1.71698 D48 0.63791 0.00006 0.00000 -0.07515 -0.07597 0.56195 D49 -1.19774 0.00108 0.00000 -0.07519 -0.07470 -1.27243 D50 -1.20889 0.00007 0.00000 0.01240 0.01345 -1.19544 D51 1.74258 -0.00026 0.00000 0.02217 0.02279 1.76538 D52 -2.95651 0.00164 0.00000 0.00515 0.00559 -2.95091 D53 -0.00503 0.00130 0.00000 0.01492 0.01494 0.00990 D54 0.62558 0.00035 0.00000 0.00595 0.00623 0.63182 D55 -2.70613 0.00001 0.00000 0.01572 0.01558 -2.69055 D56 -1.17444 -0.00028 0.00000 0.00082 0.00146 -1.17298 D57 3.09170 -0.00111 0.00000 -0.00965 -0.00963 3.08207 D58 1.00091 -0.00014 0.00000 -0.01256 -0.01298 0.98794 D59 -2.93272 0.00373 0.00000 0.00752 0.00832 -2.92440 D60 1.33342 0.00290 0.00000 -0.00295 -0.00277 1.33065 D61 -0.75737 0.00388 0.00000 -0.00587 -0.00611 -0.76349 D62 0.63021 0.00134 0.00000 0.00571 0.00631 0.63652 D63 -1.38684 0.00051 0.00000 -0.00476 -0.00478 -1.39162 D64 2.80556 0.00148 0.00000 -0.00767 -0.00813 2.79743 D65 0.04493 -0.00010 0.00000 -0.00235 -0.00221 0.04272 D66 3.04197 -0.00085 0.00000 -0.03722 -0.03783 3.00414 D67 -2.90670 -0.00012 0.00000 -0.01341 -0.01278 -2.91948 D68 0.09034 -0.00088 0.00000 -0.04827 -0.04840 0.04194 D69 1.18240 -0.00037 0.00000 0.01192 0.01090 1.19329 D70 2.94831 0.00016 0.00000 -0.00060 -0.00117 2.94715 D71 -0.57403 -0.00054 0.00000 0.00888 0.00862 -0.56541 D72 -1.81301 -0.00004 0.00000 0.04539 0.04474 -1.76827 D73 -0.04709 0.00049 0.00000 0.03287 0.03267 -0.01442 D74 2.71375 -0.00021 0.00000 0.04235 0.04246 2.75621 D75 -1.29974 0.00008 0.00000 -0.00635 -0.00653 -1.30627 D76 0.84218 -0.00075 0.00000 -0.02207 -0.02402 0.81816 D77 2.85360 -0.00046 0.00000 -0.01464 -0.01545 2.83815 D78 0.39861 0.00260 0.00000 -0.01477 -0.01472 0.38390 D79 2.54053 0.00177 0.00000 -0.03048 -0.03221 2.50832 D80 -1.73124 0.00206 0.00000 -0.02306 -0.02364 -1.75487 D81 -3.10396 0.00097 0.00000 -0.00970 -0.00925 -3.11321 D82 -0.96205 0.00014 0.00000 -0.02541 -0.02674 -0.98879 D83 1.04937 0.00043 0.00000 -0.01799 -0.01817 1.03120 D84 0.61145 -0.00207 0.00000 0.05829 0.05859 0.67004 D85 2.62138 0.00032 0.00000 0.07197 0.07267 2.69405 D86 -1.59349 0.00142 0.00000 0.07880 0.07992 -1.51357 D87 0.22696 0.00031 0.00000 0.02535 0.02544 0.25240 D88 -1.91306 -0.00062 0.00000 0.02738 0.02779 -1.88527 D89 2.33931 0.00045 0.00000 0.03430 0.03428 2.37359 D90 2.39355 -0.00040 0.00000 0.01376 0.01356 2.40711 D91 0.25353 -0.00133 0.00000 0.01579 0.01591 0.26944 D92 -1.77728 -0.00026 0.00000 0.02271 0.02240 -1.75488 D93 -1.83997 0.00038 0.00000 0.02027 0.02026 -1.81971 D94 2.30319 -0.00055 0.00000 0.02230 0.02261 2.32580 D95 0.27237 0.00051 0.00000 0.02922 0.02911 0.30148 D96 -0.05644 -0.00165 0.00000 0.05720 0.05519 -0.00125 D97 2.11611 0.00045 0.00000 0.05800 0.05567 2.17178 D98 -2.09265 -0.00094 0.00000 0.05085 0.04877 -2.04388 Item Value Threshold Converged? Maximum Force 0.029872 0.000450 NO RMS Force 0.003450 0.000300 NO Maximum Displacement 0.238357 0.001800 NO RMS Displacement 0.047398 0.001200 NO Predicted change in Energy=-5.248531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.058935 0.220633 0.309728 2 6 0 0.213531 0.719049 -1.068723 3 1 0 -0.210237 1.290033 -1.897639 4 6 0 0.310247 -0.685444 -0.992204 5 1 0 0.037506 -1.388020 -1.783889 6 6 0 1.454696 -0.989756 -0.090492 7 6 0 1.328741 1.282313 -0.262827 8 8 0 1.962445 -2.010380 0.346411 9 8 0 1.707591 2.410768 0.011833 10 6 0 -1.393140 -1.425670 0.121103 11 6 0 -2.325880 -0.733056 -0.666224 12 6 0 -2.346377 0.661487 -0.569286 13 6 0 -1.415798 1.282236 0.254385 14 1 0 -1.200147 -2.499246 -0.034468 15 1 0 -2.896905 -1.245047 -1.454461 16 1 0 -2.964427 1.257273 -1.255201 17 1 0 -1.283715 2.375404 0.213524 18 6 0 -1.100141 -0.893679 1.483509 19 1 0 -0.190891 -1.398518 1.902774 20 1 0 -1.972533 -1.173419 2.140360 21 6 0 -0.927346 0.615688 1.501033 22 1 0 0.160770 0.850024 1.660219 23 1 0 -1.476480 1.058248 2.377333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356706 0.000000 3 H 3.341441 1.092109 0.000000 4 C 2.360913 1.409897 2.234552 0.000000 5 H 3.325233 2.232082 2.691892 1.093054 0.000000 6 C 1.410788 2.327540 3.351898 1.488440 2.243800 7 C 1.410024 1.486751 2.245245 2.332679 3.333407 8 O 2.233401 3.537102 4.544121 2.505415 2.937840 9 O 2.238051 2.502345 2.929197 3.542201 4.521570 10 C 3.829192 2.932047 3.584636 2.165390 2.382679 11 C 4.592234 2.952833 3.175723 2.656632 2.695134 12 C 4.513734 2.608809 2.592815 3.008444 3.370258 13 C 3.633708 2.173133 2.466707 2.899133 3.660180 14 H 4.258854 3.664095 4.337045 2.547239 2.413935 15 H 5.460854 3.698822 3.720379 3.288261 2.956303 16 H 5.362629 3.228603 2.828314 3.816649 4.035925 17 H 3.978141 2.574766 2.605263 3.655583 4.460790 18 C 3.549538 3.292495 4.122219 2.856871 3.494926 19 H 3.197056 3.671164 4.655299 3.023328 3.693746 20 H 4.641910 4.319552 5.047743 3.906681 4.414299 21 C 3.239314 2.813527 3.538355 3.072590 3.966926 22 H 2.413088 2.732593 3.604110 3.068444 4.109248 23 H 4.180401 3.853116 4.464581 4.193642 5.058869 6 7 8 9 10 6 C 0.000000 7 C 2.282075 0.000000 8 O 1.220806 3.408018 0.000000 9 O 3.411450 1.221628 4.441108 0.000000 10 C 2.888765 3.858654 3.413590 4.934037 0.000000 11 C 3.832769 4.192935 4.587670 5.158709 1.403425 12 C 4.171811 3.739765 5.152021 4.453352 2.396147 13 C 3.677040 2.792848 4.718295 3.329861 2.711278 14 H 3.054487 4.554955 3.222739 5.706603 1.101823 15 H 4.567496 5.065928 5.238526 6.059405 2.185483 16 H 5.092577 4.406442 6.125095 4.976312 3.400197 17 H 4.349210 2.871705 5.458051 2.998307 3.803771 18 C 3.002317 3.699203 3.452455 4.579144 1.491647 19 H 2.616897 3.766426 2.726444 4.657311 2.149532 20 H 4.093450 4.764907 4.404862 5.560605 2.115827 21 C 3.283980 2.940327 4.071888 3.518938 2.507650 22 H 2.850267 2.291100 3.626849 2.746954 3.156310 23 H 4.344683 3.858746 5.036599 4.190849 3.356689 11 12 13 14 15 11 C 0.000000 12 C 1.398058 0.000000 13 C 2.395239 1.389151 0.000000 14 H 2.187651 3.404424 3.798624 0.000000 15 H 1.099783 2.172899 3.391311 2.543301 0.000000 16 H 2.171646 1.098830 2.162805 4.326004 2.511149 17 H 3.394494 2.163227 1.101877 4.881670 4.300258 18 C 2.479836 2.861051 2.518927 2.211809 3.461717 19 H 3.405989 3.873089 3.376984 2.446039 4.314752 20 H 2.862811 3.293754 3.145965 2.661630 3.712456 21 C 2.910672 2.510372 1.495662 3.483532 4.009544 22 H 3.755250 3.360361 2.156094 3.992702 4.841480 23 H 3.632284 3.097854 2.135594 4.306844 4.690993 16 17 18 19 20 16 H 0.000000 17 H 2.496430 0.000000 18 C 3.950024 3.511904 0.000000 19 H 4.971773 4.276718 1.121330 0.000000 20 H 4.292080 4.096500 1.127286 1.811453 0.000000 21 C 3.486855 2.209362 1.519327 2.181922 2.168422 22 H 4.293295 2.550735 2.159079 2.288763 2.979234 23 H 3.930509 2.540498 2.179580 2.813119 2.298382 21 22 23 21 C 0.000000 22 H 1.124388 0.000000 23 H 1.124860 1.799499 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 8 0 -2.100497 0.126733 0.242180 2 6 0 -0.342563 -0.750940 -1.059135 3 1 0 -0.002233 -1.451992 -1.824252 4 6 0 -0.244733 0.654301 -1.118600 5 1 0 0.121558 1.233076 -1.970433 6 6 0 -1.335556 1.198404 -0.264485 7 6 0 -1.524072 -1.075375 -0.216990 8 8 0 -1.697431 2.316415 0.066368 9 8 0 -2.054590 -2.109325 0.159669 10 6 0 1.545360 1.257689 -0.060109 11 6 0 2.373079 0.370887 -0.765847 12 6 0 2.201276 -0.997343 -0.535636 13 6 0 1.194729 -1.402073 0.332002 14 1 0 1.502031 2.327519 -0.320110 15 1 0 3.008544 0.721171 -1.592290 16 1 0 2.730737 -1.735711 -1.153625 17 1 0 0.913219 -2.465559 0.394312 18 6 0 1.183001 0.904944 1.343201 19 1 0 0.352358 1.567886 1.700860 20 1 0 2.086179 1.124375 1.981084 21 6 0 0.803858 -0.557617 1.502949 22 1 0 -0.306034 -0.623921 1.670260 23 1 0 1.287507 -0.984698 2.424358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242109 0.8776199 0.6730829 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 470.4957645287 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.024500 -0.003486 0.009162 Ang= 3.02 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) = -0.483024568638E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 8 0.000345708 0.000240379 0.000515315 2 6 0.000569688 0.001511622 -0.000511849 3 1 -0.000454786 0.000013703 0.000023693 4 6 -0.001593378 -0.001893274 -0.000517515 5 1 -0.000074808 -0.000123877 -0.000302159 6 6 0.001224759 -0.000370362 0.000120720 7 6 0.000455484 0.001629534 0.001332450 8 8 -0.000702737 0.000891978 -0.000404214 9 8 0.000340169 -0.002656492 -0.001356544 10 6 -0.006223216 0.004721964 -0.003380800 11 6 0.006494881 -0.002743285 0.002730021 12 6 -0.003604716 -0.005034430 -0.002494830 13 6 0.005406226 0.000803483 0.005692013 14 1 -0.000988482 0.000600315 -0.000319802 15 1 0.000158243 -0.000039145 0.001148070 16 1 -0.000960258 0.000048439 -0.000580082 17 1 0.000714748 0.000511366 0.000333830 18 6 -0.001503346 -0.001139520 -0.002381288 19 1 0.001100039 0.000578339 0.000710087 20 1 0.001321249 -0.000500875 0.000317698 21 6 -0.000306300 0.001758695 -0.002442037 22 1 -0.000841510 0.002241418 0.002585598 23 1 -0.000877658 -0.001049975 -0.000818377 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494881 RMS 0.002104683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007787052 RMS 0.000925618 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 31 32 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 --- -0.08116 -0.00230 0.00240 0.00561 0.00849 Eigenvalues --- 0.01078 0.01385 0.01668 0.01841 0.01991 Eigenvalues --- 0.02377 0.02743 0.02868 0.03126 0.03478 Eigenvalues --- 0.03641 0.03681 0.03761 0.04666 0.05179 Eigenvalues --- 0.05370 0.06482 0.06857 0.06980 0.07221 Eigenvalues --- 0.07466 0.08049 0.08574 0.09603 0.09791 Eigenvalues --- 0.10434 0.11653 0.12330 0.14454 0.15662 Eigenvalues --- 0.16110 0.18055 0.18960 0.19399 0.21290 Eigenvalues --- 0.23803 0.27573 0.27884 0.30354 0.32591 Eigenvalues --- 0.33228 0.35322 0.35542 0.35855 0.35888 Eigenvalues --- 0.36056 0.36218 0.36744 0.36959 0.37335 Eigenvalues --- 0.38729 0.44368 0.46746 0.54588 0.56761 Eigenvalues --- 0.64955 0.99922 1.052371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50106 0.48966 0.17082 -0.15744 0.15414 D6 R17 D78 D15 D31 1 0.14995 0.14277 -0.13969 -0.13968 0.13502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04806 -0.00363 -0.00018 -0.08116 2 R2 0.04318 -0.00480 -0.00107 -0.00230 3 R3 -0.00236 -0.00412 -0.00143 0.00240 4 R4 0.02247 -0.10204 0.00136 0.00561 5 R5 0.00956 -0.02298 -0.00021 0.00849 6 R6 -0.33949 0.48966 0.00156 0.01078 7 R7 -0.00255 -0.00457 -0.00017 0.01385 8 R8 0.00877 -0.02118 -0.00064 0.01668 9 R9 -0.35482 0.50106 -0.00003 0.01841 10 R10 -0.00579 -0.00546 0.00050 0.01991 11 R11 0.00773 -0.00578 0.00037 0.02377 12 R12 0.28113 0.03382 -0.00009 0.02743 13 R13 0.24837 0.00805 0.00032 0.02868 14 R14 0.03896 -0.08621 -0.00050 0.03126 15 R15 -0.00464 -0.00279 0.00028 0.03478 16 R16 0.01163 -0.01068 -0.00014 0.03641 17 R17 -0.23780 0.14277 -0.00029 0.03681 18 R18 -0.00600 0.00814 0.00003 0.03761 19 R19 0.04036 -0.06891 0.00016 0.04666 20 R20 -0.00580 0.00951 -0.00026 0.05179 21 R21 -0.00465 -0.00250 -0.00036 0.05370 22 R22 0.01389 -0.00619 -0.00010 0.06482 23 R23 -0.01079 0.00605 -0.00037 0.06857 24 R24 -0.00965 0.01383 -0.00035 0.06980 25 R25 -0.16114 0.08512 0.00002 0.07221 26 R26 -0.01504 0.01088 -0.00047 0.07466 27 R27 -0.00914 0.01418 -0.00017 0.08049 28 A1 0.04939 -0.01264 0.00047 0.08574 29 A2 0.02685 0.05763 0.00023 0.09603 30 A3 -0.11310 0.00346 0.00057 0.09791 31 A4 -0.00267 -0.09787 0.00044 0.10434 32 A5 0.02891 0.01620 -0.00019 0.11653 33 A6 0.04869 -0.00587 0.00008 0.12330 34 A7 0.06447 -0.04877 -0.00071 0.14454 35 A8 0.02433 0.05456 -0.00018 0.15662 36 A9 0.01721 0.01687 0.00029 0.16110 37 A10 0.00308 0.00433 -0.00026 0.18055 38 A11 -0.10395 0.00890 -0.00026 0.18960 39 A12 0.02850 -0.09863 0.00015 0.19399 40 A13 0.07809 -0.05152 0.00169 0.21290 41 A14 -0.04175 -0.01164 -0.00150 0.23803 42 A15 0.05150 -0.01212 0.00023 0.27573 43 A16 -0.00906 0.02384 -0.00140 0.27884 44 A17 -0.05026 -0.00934 0.00099 0.30354 45 A18 0.06044 -0.01399 0.00028 0.32591 46 A19 -0.01182 0.02354 0.00121 0.33228 47 A20 -0.09448 0.05613 -0.00126 0.35322 48 A21 -0.03941 0.04730 0.00053 0.35542 49 A22 0.03220 -0.07708 0.00070 0.35855 50 A23 0.03235 -0.02952 -0.00010 0.35888 51 A24 0.01713 -0.04871 -0.00017 0.36056 52 A25 0.04474 0.03203 -0.00032 0.36218 53 A26 -0.11271 0.02856 0.00052 0.36744 54 A27 0.03315 0.00647 0.00069 0.36959 55 A28 0.04660 0.02573 -0.00083 0.37335 56 A29 -0.01858 -0.00013 -0.00051 0.38729 57 A30 -0.02626 -0.02728 0.01035 0.44368 58 A31 0.04339 0.02593 0.00149 0.46746 59 A32 -0.02537 -0.02852 -0.00352 0.54588 60 A33 -0.01629 0.00039 0.00031 0.56761 61 A34 0.02151 -0.07436 0.00056 0.64955 62 A35 0.05345 -0.04275 -0.00171 0.99922 63 A36 0.01249 -0.05086 -0.00151 1.05237 64 A37 0.05276 0.02648 0.000001000.00000 65 A38 -0.12423 0.02289 0.000001000.00000 66 A39 0.03932 0.01120 0.000001000.00000 67 A40 0.00478 -0.00169 0.000001000.00000 68 A41 0.00459 -0.02711 0.000001000.00000 69 A42 0.02213 0.03091 0.000001000.00000 70 A43 -0.00442 -0.00065 0.000001000.00000 71 A44 -0.02888 -0.00343 0.000001000.00000 72 A45 0.00172 -0.00020 0.000001000.00000 73 A46 -0.04644 0.02809 0.000001000.00000 74 A47 0.04242 0.01186 0.000001000.00000 75 A48 0.00552 0.00642 0.000001000.00000 76 A49 -0.01557 -0.01778 0.000001000.00000 77 A50 -0.04550 0.00850 0.000001000.00000 78 A51 -0.00232 -0.00024 0.000001000.00000 79 A52 0.01417 -0.01017 0.000001000.00000 80 A53 -0.09120 0.04472 0.000001000.00000 81 D1 -0.15609 0.04207 0.000001000.00000 82 D2 -0.09063 0.05061 0.000001000.00000 83 D3 0.14969 -0.04761 0.000001000.00000 84 D4 0.08781 -0.03957 0.000001000.00000 85 D5 -0.00916 -0.00015 0.000001000.00000 86 D6 -0.15924 0.14995 0.000001000.00000 87 D7 -0.06060 0.10081 0.000001000.00000 88 D8 0.14213 -0.15744 0.000001000.00000 89 D9 -0.00795 -0.00733 0.000001000.00000 90 D10 0.09069 -0.05648 0.000001000.00000 91 D11 0.04082 -0.10699 0.000001000.00000 92 D12 -0.10926 0.04311 0.000001000.00000 93 D13 -0.01062 -0.00603 0.000001000.00000 94 D14 0.01030 -0.13038 0.000001000.00000 95 D15 0.08727 -0.13968 0.000001000.00000 96 D16 -0.08623 0.03417 0.000001000.00000 97 D17 -0.00925 0.02487 0.000001000.00000 98 D18 -0.00209 0.01355 0.000001000.00000 99 D19 0.07488 0.00425 0.000001000.00000 100 D20 0.12230 0.01835 0.000001000.00000 101 D21 0.05842 0.01017 0.000001000.00000 102 D22 0.00141 0.02135 0.000001000.00000 103 D23 0.08108 -0.00326 0.000001000.00000 104 D24 0.01719 -0.01145 0.000001000.00000 105 D25 -0.03982 -0.00026 0.000001000.00000 106 D26 0.01477 -0.00167 0.000001000.00000 107 D27 -0.04912 -0.00986 0.000001000.00000 108 D28 -0.10613 0.00133 0.000001000.00000 109 D29 0.10248 -0.02128 0.000001000.00000 110 D30 0.01881 -0.03181 0.000001000.00000 111 D31 0.00697 0.13502 0.000001000.00000 112 D32 -0.07670 0.12449 0.000001000.00000 113 D33 0.05864 -0.01030 0.000001000.00000 114 D34 -0.02503 -0.02084 0.000001000.00000 115 D35 -0.04526 0.00145 0.000001000.00000 116 D36 0.01141 0.01509 0.000001000.00000 117 D37 0.05986 0.00119 0.000001000.00000 118 D38 -0.08280 -0.02019 0.000001000.00000 119 D39 -0.02614 -0.00655 0.000001000.00000 120 D40 0.02232 -0.02045 0.000001000.00000 121 D41 0.01089 -0.00143 0.000001000.00000 122 D42 0.06755 0.01221 0.000001000.00000 123 D43 0.11601 -0.00170 0.000001000.00000 124 D44 -0.07393 -0.01039 0.000001000.00000 125 D45 0.01359 0.00071 0.000001000.00000 126 D46 0.01234 -0.00288 0.000001000.00000 127 D47 -0.07034 0.00705 0.000001000.00000 128 D48 0.11889 -0.01943 0.000001000.00000 129 D49 -0.00497 -0.01557 0.000001000.00000 130 D50 0.04634 -0.02691 0.000001000.00000 131 D51 0.05473 -0.04009 0.000001000.00000 132 D52 -0.02023 0.05069 0.000001000.00000 133 D53 -0.01183 0.03751 0.000001000.00000 134 D54 0.06089 -0.12041 0.000001000.00000 135 D55 0.06928 -0.13360 0.000001000.00000 136 D56 -0.00151 -0.00230 0.000001000.00000 137 D57 -0.00130 0.01434 0.000001000.00000 138 D58 -0.01962 0.01413 0.000001000.00000 139 D59 -0.01554 0.10725 0.000001000.00000 140 D60 -0.01533 0.12389 0.000001000.00000 141 D61 -0.03365 0.12367 0.000001000.00000 142 D62 0.05624 -0.06151 0.000001000.00000 143 D63 0.05645 -0.04487 0.000001000.00000 144 D64 0.03813 -0.04509 0.000001000.00000 145 D65 -0.00459 -0.01589 0.000001000.00000 146 D66 0.00462 -0.02950 0.000001000.00000 147 D67 -0.01368 -0.00570 0.000001000.00000 148 D68 -0.00447 -0.01931 0.000001000.00000 149 D69 -0.06514 0.05194 0.000001000.00000 150 D70 0.01687 -0.03847 0.000001000.00000 151 D71 -0.07565 0.15414 0.000001000.00000 152 D72 -0.07336 0.06862 0.000001000.00000 153 D73 0.00865 -0.02179 0.000001000.00000 154 D74 -0.08387 0.17082 0.000001000.00000 155 D75 0.07400 -0.02495 0.000001000.00000 156 D76 0.04872 -0.00105 0.000001000.00000 157 D77 0.05988 -0.01972 0.000001000.00000 158 D78 0.07975 -0.13969 0.000001000.00000 159 D79 0.05446 -0.11579 0.000001000.00000 160 D80 0.06562 -0.13446 0.000001000.00000 161 D81 -0.00424 0.04787 0.000001000.00000 162 D82 -0.02953 0.07176 0.000001000.00000 163 D83 -0.01837 0.05310 0.000001000.00000 164 D84 -0.12150 0.07072 0.000001000.00000 165 D85 -0.11601 0.03735 0.000001000.00000 166 D86 -0.13286 0.03479 0.000001000.00000 167 D87 -0.02043 0.00686 0.000001000.00000 168 D88 -0.02306 -0.01552 0.000001000.00000 169 D89 -0.01276 -0.00805 0.000001000.00000 170 D90 -0.01980 0.02452 0.000001000.00000 171 D91 -0.02243 0.00215 0.000001000.00000 172 D92 -0.01213 0.00962 0.000001000.00000 173 D93 -0.04118 0.02159 0.000001000.00000 174 D94 -0.04381 -0.00079 0.000001000.00000 175 D95 -0.03352 0.00669 0.000001000.00000 176 D96 -0.01117 -0.04477 0.000001000.00000 177 D97 0.01496 -0.02000 0.000001000.00000 178 D98 -0.00350 -0.02141 0.000001000.00000 RFO step: Lambda0=4.002547337D-07 Lambda=-2.94584478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06249025 RMS(Int)= 0.00348441 Iteration 2 RMS(Cart)= 0.00397254 RMS(Int)= 0.00136862 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00136857 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66600 0.00034 0.00000 -0.00235 -0.00209 2.66391 R2 2.66456 -0.00009 0.00000 -0.00100 -0.00092 2.66364 R3 2.06379 0.00017 0.00000 -0.00040 -0.00040 2.06338 R4 2.66432 0.00067 0.00000 0.00059 -0.00003 2.66429 R5 2.80955 0.00066 0.00000 -0.00192 -0.00125 2.80830 R6 4.10663 -0.00029 0.00000 -0.01219 -0.01505 4.09157 R7 2.06557 0.00032 0.00000 -0.00164 -0.00164 2.06393 R8 2.81274 0.00067 0.00000 -0.00409 -0.00344 2.80931 R9 4.09199 -0.00004 0.00000 0.01178 0.01258 4.10458 R10 2.30699 -0.00124 0.00000 -0.00056 -0.00069 2.30630 R11 2.30854 -0.00196 0.00000 -0.00152 0.00022 2.30876 R12 5.15223 0.00013 0.00000 -0.09418 -0.09424 5.05799 R13 5.19099 0.00023 0.00000 -0.14904 -0.14825 5.04274 R14 2.65209 -0.00779 0.00000 -0.00508 -0.00439 2.64770 R15 2.08214 -0.00071 0.00000 0.00084 0.00084 2.08298 R16 2.81880 -0.00026 0.00000 -0.00422 -0.00488 2.81392 R17 2.64195 -0.00147 0.00000 -0.00073 0.00047 2.64242 R18 2.07829 -0.00089 0.00000 0.00036 0.00036 2.07864 R19 2.62511 0.00553 0.00000 -0.00293 -0.00249 2.62262 R20 2.07649 0.00093 0.00000 -0.00026 -0.00026 2.07623 R21 2.08225 0.00058 0.00000 0.00047 0.00047 2.08271 R22 2.82639 -0.00348 0.00000 0.00086 -0.00025 2.82614 R23 2.11901 0.00093 0.00000 0.00410 0.00367 2.12267 R24 2.13026 -0.00071 0.00000 -0.00001 -0.00001 2.13025 R25 2.87111 0.00062 0.00000 0.00588 0.00510 2.87622 R26 2.12479 0.00014 0.00000 0.00167 0.00173 2.12651 R27 2.12568 -0.00062 0.00000 0.00236 0.00236 2.12804 A1 1.88494 -0.00019 0.00000 0.00052 0.00086 1.88580 A2 2.20016 -0.00040 0.00000 0.00040 0.00047 2.20063 A3 2.09949 0.00020 0.00000 0.00455 0.00446 2.10395 A4 1.60650 0.00048 0.00000 -0.02540 -0.02423 1.58227 A5 1.87185 0.00029 0.00000 -0.00215 -0.00129 1.87056 A6 1.85100 -0.00053 0.00000 0.01571 0.01430 1.86530 A7 1.70539 -0.00015 0.00000 0.00745 0.00565 1.71104 A8 2.19429 0.00036 0.00000 0.00583 0.00542 2.19971 A9 1.86428 -0.00072 0.00000 0.00224 0.00171 1.86600 A10 1.89070 -0.00007 0.00000 -0.00502 -0.00656 1.88414 A11 2.09350 0.00030 0.00000 0.00618 0.00692 2.10042 A12 1.52716 -0.00028 0.00000 0.02273 0.02412 1.55127 A13 1.79618 0.00059 0.00000 -0.04882 -0.04944 1.74674 A14 1.90262 0.00056 0.00000 -0.00017 -0.00041 1.90221 A15 2.02373 -0.00038 0.00000 -0.00083 -0.00137 2.02237 A16 2.35679 -0.00018 0.00000 0.00098 0.00177 2.35856 A17 1.90000 0.00006 0.00000 0.00074 -0.00017 1.89983 A18 2.03044 -0.00009 0.00000 -0.00325 -0.00385 2.02659 A19 2.35245 0.00003 0.00000 0.00274 0.00419 2.35663 A20 1.25370 0.00015 0.00000 -0.05849 -0.06148 1.19222 A21 0.97091 0.00042 0.00000 0.07735 0.07485 1.04575 A22 1.63652 0.00043 0.00000 -0.01298 -0.01155 1.62497 A23 1.69381 -0.00010 0.00000 -0.00633 -0.00532 1.68849 A24 1.76517 -0.00022 0.00000 -0.00861 -0.01156 1.75362 A25 2.11538 -0.00091 0.00000 -0.00633 -0.00623 2.10915 A26 2.05662 0.00073 0.00000 0.01757 0.01744 2.07405 A27 2.02869 0.00011 0.00000 0.00063 0.00043 2.02912 A28 2.05231 0.00140 0.00000 0.00613 0.00546 2.05777 A29 2.11462 -0.00107 0.00000 -0.00637 -0.00598 2.10864 A30 2.10186 -0.00023 0.00000 -0.00126 -0.00102 2.10084 A31 2.06806 -0.00098 0.00000 -0.00251 -0.00352 2.06454 A32 2.10111 -0.00006 0.00000 0.00333 0.00373 2.10484 A33 2.09974 0.00106 0.00000 0.00225 0.00263 2.10237 A34 1.59625 -0.00078 0.00000 0.01369 0.01605 1.61230 A35 1.71596 -0.00016 0.00000 -0.01114 -0.01157 1.70439 A36 1.71846 0.00111 0.00000 0.01012 0.00719 1.72566 A37 2.09628 0.00117 0.00000 -0.00065 -0.00040 2.09589 A38 2.11045 -0.00091 0.00000 -0.00645 -0.00707 2.10339 A39 2.01961 -0.00031 0.00000 0.00233 0.00296 2.02256 A40 1.91794 0.00062 0.00000 0.00293 0.00188 1.91982 A41 1.86678 -0.00033 0.00000 0.00262 0.00434 1.87113 A42 1.96837 0.00033 0.00000 0.00968 0.00672 1.97509 A43 1.87332 -0.00017 0.00000 -0.01481 -0.01515 1.85817 A44 1.92915 -0.00062 0.00000 0.00502 0.00697 1.93611 A45 1.90479 0.00016 0.00000 -0.00694 -0.00629 1.89851 A46 2.12706 -0.00038 0.00000 0.04033 0.03715 2.16421 A47 1.97793 -0.00049 0.00000 0.00518 0.00420 1.98213 A48 1.91896 0.00016 0.00000 0.00331 0.00180 1.92075 A49 1.89079 0.00009 0.00000 -0.00860 -0.00874 1.88206 A50 1.89520 0.00028 0.00000 0.02257 0.02221 1.91741 A51 1.92231 -0.00009 0.00000 -0.01641 -0.01559 1.90672 A52 1.85474 0.00008 0.00000 -0.00701 -0.00504 1.84970 A53 2.18756 -0.00029 0.00000 0.03356 0.02543 2.21298 D1 0.02992 -0.00007 0.00000 -0.03048 -0.03027 -0.00034 D2 -3.12042 0.00007 0.00000 -0.03215 -0.03093 3.13184 D3 -0.00481 0.00004 0.00000 0.02145 0.02066 0.01585 D4 3.11453 0.00015 0.00000 0.02991 0.02838 -3.14027 D5 0.08005 0.00026 0.00000 -0.03572 -0.03556 0.04449 D6 2.68561 0.00019 0.00000 -0.00742 -0.00655 2.67906 D7 -1.67341 0.00051 0.00000 -0.06444 -0.06481 -1.73822 D8 -2.56540 -0.00001 0.00000 -0.04269 -0.04432 -2.60972 D9 0.04016 -0.00007 0.00000 -0.01440 -0.01531 0.02485 D10 1.96433 0.00024 0.00000 -0.07141 -0.07358 1.89075 D11 1.90920 0.00026 0.00000 -0.05629 -0.05574 1.85345 D12 -1.76843 0.00020 0.00000 -0.02799 -0.02674 -1.79516 D13 0.15574 0.00051 0.00000 -0.08501 -0.08500 0.07074 D14 -2.70294 -0.00003 0.00000 -0.00898 -0.00962 -2.71256 D15 0.46676 -0.00018 0.00000 -0.01954 -0.01926 0.44750 D16 -0.02328 0.00001 0.00000 -0.00374 -0.00267 -0.02595 D17 -3.13677 -0.00013 0.00000 -0.01431 -0.01231 3.13410 D18 1.88834 -0.00055 0.00000 0.01545 0.01457 1.90291 D19 -1.22515 -0.00069 0.00000 0.00489 0.00493 -1.22022 D20 1.07275 0.00083 0.00000 0.06576 0.06607 1.13882 D21 -1.03423 -0.00020 0.00000 0.06518 0.06495 -0.96928 D22 -3.08875 -0.00011 0.00000 0.06302 0.06301 -3.02574 D23 -1.17087 0.00121 0.00000 0.07107 0.07137 -1.09950 D24 3.00534 0.00019 0.00000 0.07049 0.07025 3.07560 D25 0.95083 0.00028 0.00000 0.06834 0.06831 1.01914 D26 -3.09961 0.00110 0.00000 0.06675 0.06698 -3.03263 D27 1.07661 0.00007 0.00000 0.06617 0.06586 1.14246 D28 -0.97791 0.00016 0.00000 0.06401 0.06391 -0.91400 D29 -0.04450 0.00009 0.00000 0.02807 0.02855 -0.01596 D30 3.10822 -0.00008 0.00000 0.03021 0.02942 3.13764 D31 2.59811 0.00007 0.00000 0.05437 0.05515 2.65326 D32 -0.53235 -0.00010 0.00000 0.05651 0.05601 -0.47633 D33 -2.03375 0.00018 0.00000 0.05392 0.05580 -1.97794 D34 1.11898 0.00001 0.00000 0.05607 0.05667 1.17565 D35 0.90065 0.00097 0.00000 0.07250 0.07160 0.97225 D36 3.03155 0.00011 0.00000 0.06263 0.06241 3.09396 D37 -1.18210 0.00014 0.00000 0.05931 0.05857 -1.12353 D38 -1.31515 0.00071 0.00000 0.05856 0.05780 -1.25735 D39 0.81575 -0.00016 0.00000 0.04869 0.04861 0.86436 D40 2.88528 -0.00012 0.00000 0.04537 0.04477 2.93005 D41 2.87058 0.00041 0.00000 0.05079 0.04956 2.92014 D42 -1.28171 -0.00045 0.00000 0.04092 0.04037 -1.24133 D43 0.78782 -0.00042 0.00000 0.03760 0.03654 0.82436 D44 1.71201 0.00011 0.00000 -0.10542 -0.10722 1.60479 D45 -1.44129 0.00030 0.00000 -0.10767 -0.10813 -1.54942 D46 -1.39495 -0.00050 0.00000 -0.04212 -0.04360 -1.43854 D47 1.71698 -0.00034 0.00000 -0.03091 -0.03339 1.68359 D48 0.56195 0.00026 0.00000 0.13860 0.13873 0.70068 D49 -1.27243 0.00102 0.00000 0.20083 0.20021 -1.07222 D50 -1.19544 -0.00044 0.00000 0.00130 0.00332 -1.19212 D51 1.76538 0.00022 0.00000 -0.00807 -0.00615 1.75923 D52 -2.95091 -0.00043 0.00000 0.01809 0.01783 -2.93308 D53 0.00990 0.00023 0.00000 0.00872 0.00836 0.01827 D54 0.63182 -0.00030 0.00000 -0.01228 -0.01315 0.61867 D55 -2.69055 0.00036 0.00000 -0.02165 -0.02262 -2.71317 D56 -1.17298 0.00047 0.00000 0.06067 0.06068 -1.11230 D57 3.08207 0.00053 0.00000 0.07522 0.07523 -3.12588 D58 0.98794 0.00036 0.00000 0.07633 0.07610 1.06404 D59 -2.92440 -0.00012 0.00000 0.07556 0.07590 -2.84850 D60 1.33065 -0.00006 0.00000 0.09011 0.09046 1.42111 D61 -0.76349 -0.00023 0.00000 0.09122 0.09133 -0.67215 D62 0.63652 0.00027 0.00000 0.04874 0.04827 0.68479 D63 -1.39162 0.00033 0.00000 0.06329 0.06282 -1.32880 D64 2.79743 0.00016 0.00000 0.06440 0.06370 2.86113 D65 0.04272 0.00026 0.00000 -0.02388 -0.02341 0.01931 D66 3.00414 0.00045 0.00000 -0.00442 -0.00444 2.99970 D67 -2.91948 -0.00030 0.00000 -0.01402 -0.01345 -2.93293 D68 0.04194 -0.00011 0.00000 0.00544 0.00553 0.04747 D69 1.19329 0.00043 0.00000 0.00635 0.00486 1.19815 D70 2.94715 -0.00006 0.00000 0.00144 0.00089 2.94803 D71 -0.56541 -0.00027 0.00000 -0.01304 -0.01234 -0.57775 D72 -1.76827 0.00035 0.00000 -0.01320 -0.01420 -1.78248 D73 -0.01442 -0.00014 0.00000 -0.01811 -0.01818 -0.03260 D74 2.75621 -0.00035 0.00000 -0.03259 -0.03140 2.72481 D75 -1.30627 0.00020 0.00000 0.06861 0.06711 -1.23915 D76 0.81816 0.00034 0.00000 0.10376 0.10034 0.91850 D77 2.83815 0.00057 0.00000 0.09234 0.09042 2.92856 D78 0.38390 -0.00023 0.00000 0.08971 0.08897 0.47286 D79 2.50832 -0.00009 0.00000 0.12486 0.12220 2.63052 D80 -1.75487 0.00014 0.00000 0.11344 0.11227 -1.64260 D81 -3.11321 -0.00013 0.00000 0.07534 0.07571 -3.03751 D82 -0.98879 0.00002 0.00000 0.11048 0.10894 -0.87985 D83 1.03120 0.00025 0.00000 0.09906 0.09901 1.13021 D84 0.67004 -0.00005 0.00000 -0.12463 -0.12618 0.54386 D85 2.69405 -0.00021 0.00000 -0.12820 -0.12843 2.56562 D86 -1.51357 -0.00047 0.00000 -0.14265 -0.14119 -1.65476 D87 0.25240 -0.00066 0.00000 -0.12026 -0.11977 0.13263 D88 -1.88527 -0.00074 0.00000 -0.14435 -0.14158 -2.02685 D89 2.37359 -0.00095 0.00000 -0.13977 -0.13937 2.23422 D90 2.40711 -0.00008 0.00000 -0.10563 -0.10700 2.30011 D91 0.26944 -0.00016 0.00000 -0.12972 -0.12881 0.14063 D92 -1.75488 -0.00037 0.00000 -0.12514 -0.12660 -1.88148 D93 -1.81971 -0.00056 0.00000 -0.12495 -0.12519 -1.94490 D94 2.32580 -0.00064 0.00000 -0.14904 -0.14700 2.17880 D95 0.30148 -0.00084 0.00000 -0.14446 -0.14479 0.15669 D96 -0.00125 -0.00096 0.00000 -0.17794 -0.18072 -0.18197 D97 2.17178 -0.00127 0.00000 -0.15413 -0.15885 2.01293 D98 -2.04388 -0.00120 0.00000 -0.16558 -0.16854 -2.21242 Item Value Threshold Converged? Maximum Force 0.007787 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.272128 0.001800 NO RMS Displacement 0.062575 0.001200 NO Predicted change in Energy=-2.201822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.024719 0.134097 0.348521 2 6 0 0.227475 0.726853 -1.054167 3 1 0 -0.171644 1.339057 -1.865429 4 6 0 0.296018 -0.681199 -1.032742 5 1 0 -0.004927 -1.351480 -1.840840 6 6 0 1.423740 -1.045713 -0.135292 7 6 0 1.332645 1.233064 -0.199293 8 8 0 1.922949 -2.092371 0.245193 9 8 0 1.736898 2.339298 0.125486 10 6 0 -1.377145 -1.415154 0.141837 11 6 0 -2.322560 -0.745707 -0.646277 12 6 0 -2.349819 0.651213 -0.590274 13 6 0 -1.426829 1.295039 0.221918 14 1 0 -1.177369 -2.489129 -0.005339 15 1 0 -2.896305 -1.282709 -1.415941 16 1 0 -2.977935 1.226585 -1.284208 17 1 0 -1.297158 2.387321 0.152762 18 6 0 -1.033735 -0.858401 1.479525 19 1 0 -0.072431 -1.308089 1.847508 20 1 0 -1.837479 -1.192176 2.196008 21 6 0 -0.963923 0.661943 1.495305 22 1 0 0.084821 0.994027 1.732287 23 1 0 -1.609560 1.054552 2.330251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355628 0.000000 3 H 3.343279 1.091895 0.000000 4 C 2.358178 1.409882 2.234616 0.000000 5 H 3.334622 2.234352 2.695809 1.092184 0.000000 6 C 1.409682 2.327525 3.350485 1.486622 2.245768 7 C 1.409538 1.486089 2.247249 2.331016 3.341203 8 O 2.231187 3.537088 4.540566 2.504282 2.935499 9 O 2.235061 2.503981 2.933727 3.541332 4.530147 10 C 3.743739 2.931455 3.614973 2.172049 2.412062 11 C 4.545604 2.972791 3.234040 2.647729 2.676820 12 C 4.503924 2.619802 2.616027 2.995254 3.327643 13 C 3.643762 2.165168 2.436072 2.906525 3.644288 14 H 4.154504 3.662809 4.373377 2.548536 2.457220 15 H 5.416377 3.731919 3.807818 3.271021 2.923240 16 H 5.374559 3.252276 2.868055 3.797583 3.974296 17 H 4.018732 2.557017 2.537466 3.655057 4.429779 18 C 3.408572 3.243960 4.093988 2.848004 3.510896 19 H 2.953794 3.556775 4.561044 2.970620 3.689220 20 H 4.482052 4.302365 5.067289 3.903554 4.436188 21 C 3.244336 2.814862 3.518625 3.127699 4.012905 22 H 2.533277 2.802867 3.623311 3.239811 4.275125 23 H 4.240575 3.864760 4.444353 4.237190 5.075612 6 7 8 9 10 6 C 0.000000 7 C 2.281495 0.000000 8 O 1.220439 3.406544 0.000000 9 O 3.409454 1.221743 4.437188 0.000000 10 C 2.838704 3.804259 3.370448 4.877853 0.000000 11 C 3.792872 4.180413 4.542309 5.156751 1.401105 12 C 4.162488 3.748593 5.146047 4.479196 2.398323 13 C 3.705734 2.792124 4.764042 3.333009 2.711831 14 H 2.977601 4.493608 3.135627 5.641257 1.102267 15 H 4.512096 5.068861 5.161407 6.079597 2.179922 16 H 5.085085 4.445017 6.113362 5.045297 3.402193 17 H 4.389986 2.893460 5.517723 3.034558 3.803332 18 C 2.946507 3.576647 3.433400 4.442422 1.489064 19 H 2.497772 3.552617 2.676575 4.420686 2.150129 20 H 4.011479 4.654991 4.330918 5.434570 2.116895 21 C 3.357956 2.910681 4.181274 3.461843 2.513356 22 H 3.072637 2.311970 3.887933 2.668506 3.235898 23 H 4.437445 3.884202 5.170030 4.208366 3.307963 11 12 13 14 15 11 C 0.000000 12 C 1.398307 0.000000 13 C 2.391807 1.387832 0.000000 14 H 2.182151 3.402724 3.799184 0.000000 15 H 1.099971 2.172654 3.389207 2.529819 0.000000 16 H 2.174030 1.098694 2.163107 4.322508 2.514075 17 H 3.392017 2.162006 1.102124 4.880483 4.299677 18 C 2.488534 2.880117 2.524559 2.210142 3.468851 19 H 3.405630 3.868867 3.354580 2.459428 4.315670 20 H 2.917743 3.379932 3.201859 2.638894 3.765035 21 C 2.900646 2.504089 1.495529 3.496677 3.998890 22 H 3.805224 3.382201 2.157988 4.092048 4.897141 23 H 3.550918 3.039758 2.129857 4.266081 4.599180 16 17 18 19 20 16 H 0.000000 17 H 2.497440 0.000000 18 C 3.970554 3.516305 0.000000 19 H 4.967310 4.245959 1.123270 0.000000 20 H 4.388958 4.156874 1.127279 1.802854 0.000000 21 C 3.478614 2.211424 1.522028 2.190851 2.166066 22 H 4.305091 2.519133 2.178658 2.310356 2.947841 23 H 3.868638 2.572027 2.171336 2.859699 2.262246 21 22 23 21 C 0.000000 22 H 1.125302 0.000000 23 H 1.126110 1.797818 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 8 0 -2.069113 0.071232 0.262958 2 6 0 -0.315220 -0.731071 -1.089503 3 1 0 0.037833 -1.407779 -1.870306 4 6 0 -0.261079 0.677341 -1.124359 5 1 0 0.105858 1.285879 -1.953759 6 6 0 -1.362434 1.174071 -0.258149 7 6 0 -1.469494 -1.104752 -0.231323 8 8 0 -1.772673 2.274530 0.073763 9 8 0 -1.972072 -2.157808 0.130817 10 6 0 1.456813 1.310436 0.044331 11 6 0 2.348817 0.530367 -0.703276 12 6 0 2.253680 -0.860262 -0.592087 13 6 0 1.269359 -1.388429 0.231459 14 1 0 1.352957 2.390859 -0.147742 15 1 0 2.975474 0.984162 -1.485138 16 1 0 2.836782 -1.515405 -1.253833 17 1 0 1.045793 -2.467275 0.203392 18 6 0 1.051717 0.839955 1.397793 19 1 0 0.129302 1.385690 1.734037 20 1 0 1.873658 1.131510 2.112053 21 6 0 0.849570 -0.666750 1.472250 22 1 0 -0.226625 -0.896925 1.707050 23 1 0 1.449456 -1.079783 2.331124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206453 0.8869855 0.6790123 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 471.0724276320 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999581 -0.021192 0.002994 -0.019512 Ang= -3.32 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) = -0.496300727506E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001318652 0.000577862 0.000724374 2 6 -0.000098341 0.000186859 -0.001441256 3 1 0.000082643 0.000074201 -0.000579858 4 6 -0.001347848 -0.000366612 0.000000625 5 1 -0.000348604 -0.000092338 -0.000300419 6 6 0.001768069 0.000150029 -0.000263117 7 6 0.001475718 0.001766415 0.001510161 8 8 -0.000371353 -0.000620289 0.000090672 9 8 -0.000324892 -0.002177680 -0.001430331 10 6 -0.005286139 0.003718908 -0.004579479 11 6 0.005807020 -0.002556231 0.001657082 12 6 -0.004905262 -0.005562332 -0.001673540 13 6 0.005496061 0.001584377 0.007236768 14 1 -0.000992498 0.000416674 0.000209932 15 1 -0.000196496 0.000098430 0.001091005 16 1 -0.000478241 -0.000220168 -0.001072745 17 1 0.000517017 0.000438874 0.000842854 18 6 -0.001028941 0.000068383 -0.000581251 19 1 0.000705310 0.001537962 -0.000018161 20 1 0.000568882 -0.000469032 -0.000155277 21 6 -0.000677995 0.001629353 -0.001598093 22 1 -0.001331714 0.000089457 0.001200653 23 1 -0.000351045 -0.000273103 -0.000870596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007236768 RMS 0.002063540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006784338 RMS 0.000935285 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 29 33 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08062 0.00155 0.00240 0.00555 0.00847 Eigenvalues --- 0.01130 0.01356 0.01658 0.01749 0.02052 Eigenvalues --- 0.02341 0.02679 0.02885 0.03086 0.03510 Eigenvalues --- 0.03553 0.03643 0.03688 0.04720 0.05173 Eigenvalues --- 0.05360 0.06565 0.06907 0.06977 0.07327 Eigenvalues --- 0.07481 0.08213 0.08401 0.09528 0.09849 Eigenvalues --- 0.10330 0.11738 0.12188 0.14546 0.15677 Eigenvalues --- 0.16124 0.18457 0.19013 0.19295 0.21338 Eigenvalues --- 0.23883 0.27564 0.28070 0.30457 0.32707 Eigenvalues --- 0.33125 0.35321 0.35616 0.35863 0.35889 Eigenvalues --- 0.36061 0.36248 0.36768 0.36977 0.37495 Eigenvalues --- 0.38799 0.46188 0.46937 0.54826 0.56786 Eigenvalues --- 0.65004 1.00819 1.043761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50360 0.49021 0.16741 -0.15639 0.15400 D6 R17 D78 D55 D80 1 0.14693 0.14251 -0.14151 -0.13576 -0.13444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04645 -0.00340 0.00014 -0.08062 2 R2 0.04385 -0.00526 -0.00092 0.00155 3 R3 -0.00247 -0.00421 -0.00094 0.00240 4 R4 0.02337 -0.10261 0.00047 0.00555 5 R5 0.00808 -0.02179 -0.00070 0.00847 6 R6 -0.33850 0.49021 0.00127 0.01130 7 R7 -0.00253 -0.00455 0.00118 0.01356 8 R8 0.00736 -0.02175 0.00099 0.01658 9 R9 -0.36609 0.50360 -0.00045 0.01749 10 R10 -0.00503 -0.00582 0.00028 0.02052 11 R11 0.00213 -0.00542 -0.00011 0.02341 12 R12 0.29338 0.03814 -0.00056 0.02679 13 R13 0.26435 0.00121 0.00020 0.02885 14 R14 0.04005 -0.08370 -0.00035 0.03086 15 R15 -0.00504 -0.00256 -0.00041 0.03510 16 R16 0.01229 -0.01012 0.00012 0.03553 17 R17 -0.23408 0.14251 0.00011 0.03643 18 R18 -0.00644 0.00817 -0.00007 0.03688 19 R19 0.04403 -0.07174 0.00019 0.04720 20 R20 -0.00615 0.00932 -0.00036 0.05173 21 R21 -0.00501 -0.00252 0.00001 0.05360 22 R22 0.01417 -0.00486 -0.00011 0.06565 23 R23 -0.01148 0.00566 0.00012 0.06907 24 R24 -0.01029 0.01386 -0.00003 0.06977 25 R25 -0.15849 0.08263 0.00005 0.07327 26 R26 -0.01547 0.01032 0.00024 0.07481 27 R27 -0.01002 0.01423 0.00015 0.08213 28 A1 0.04733 -0.01221 -0.00098 0.08401 29 A2 0.02628 0.05576 -0.00016 0.09528 30 A3 -0.11033 0.00196 0.00074 0.09849 31 A4 0.00216 -0.09657 -0.00003 0.10330 32 A5 0.02472 0.01757 0.00060 0.11738 33 A6 0.04438 -0.00633 -0.00051 0.12188 34 A7 0.06877 -0.04803 0.00012 0.14546 35 A8 0.02209 0.05332 -0.00017 0.15677 36 A9 0.01976 0.01581 0.00074 0.16124 37 A10 0.00636 0.00436 -0.00076 0.18457 38 A11 -0.10302 0.00524 -0.00119 0.19013 39 A12 0.02645 -0.09829 -0.00012 0.19295 40 A13 0.08063 -0.04874 0.00100 0.21338 41 A14 -0.04456 -0.01022 -0.00232 0.23883 42 A15 0.05515 -0.01360 0.00068 0.27564 43 A16 -0.00986 0.02392 -0.00276 0.28070 44 A17 -0.04851 -0.01019 0.00066 0.30457 45 A18 0.05964 -0.01355 -0.00045 0.32707 46 A19 -0.01221 0.02387 0.00046 0.33125 47 A20 -0.08734 0.06068 -0.00031 0.35321 48 A21 -0.04745 0.05171 0.00040 0.35616 49 A22 0.03376 -0.07526 0.00056 0.35863 50 A23 0.03402 -0.02854 -0.00027 0.35889 51 A24 0.01972 -0.04964 -0.00049 0.36061 52 A25 0.04659 0.02973 -0.00076 0.36248 53 A26 -0.11436 0.02622 0.00088 0.36768 54 A27 0.03312 0.00566 0.00064 0.36977 55 A28 0.04355 0.02636 -0.00021 0.37495 56 A29 -0.01684 -0.00030 -0.00025 0.38799 57 A30 -0.02432 -0.02802 0.01023 0.46188 58 A31 0.04370 0.02462 0.00230 0.46937 59 A32 -0.02535 -0.02757 -0.00293 0.54826 60 A33 -0.01688 0.00139 0.00058 0.56786 61 A34 0.02066 -0.07435 0.00064 0.65004 62 A35 0.05884 -0.04413 -0.00233 1.00819 63 A36 0.01161 -0.05079 -0.00065 1.04376 64 A37 0.05070 0.02690 0.000001000.00000 65 A38 -0.12248 0.02526 0.000001000.00000 66 A39 0.03762 0.01113 0.000001000.00000 67 A40 0.00353 0.00058 0.000001000.00000 68 A41 0.00084 -0.02637 0.000001000.00000 69 A42 0.02579 0.02627 0.000001000.00000 70 A43 0.00082 -0.00336 0.000001000.00000 71 A44 -0.03266 0.00034 0.000001000.00000 72 A45 0.00143 -0.00022 0.000001000.00000 73 A46 -0.06072 0.02663 0.000001000.00000 74 A47 0.03550 0.01633 0.000001000.00000 75 A48 0.00465 0.00188 0.000001000.00000 76 A49 -0.00858 -0.01931 0.000001000.00000 77 A50 -0.04117 0.00971 0.000001000.00000 78 A51 -0.00065 -0.00310 0.000001000.00000 79 A52 0.00928 -0.00783 0.000001000.00000 80 A53 -0.09212 0.04635 0.000001000.00000 81 D1 -0.14910 0.05078 0.000001000.00000 82 D2 -0.08535 0.05992 0.000001000.00000 83 D3 0.14580 -0.05684 0.000001000.00000 84 D4 0.08419 -0.04921 0.000001000.00000 85 D5 -0.00665 -0.00065 0.000001000.00000 86 D6 -0.16010 0.14693 0.000001000.00000 87 D7 -0.05777 0.10045 0.000001000.00000 88 D8 0.14976 -0.15639 0.000001000.00000 89 D9 -0.00370 -0.00881 0.000001000.00000 90 D10 0.09863 -0.05529 0.000001000.00000 91 D11 0.04564 -0.10710 0.000001000.00000 92 D12 -0.10782 0.04049 0.000001000.00000 93 D13 -0.00549 -0.00600 0.000001000.00000 94 D14 0.01666 -0.12250 0.000001000.00000 95 D15 0.09417 -0.13162 0.000001000.00000 96 D16 -0.08647 0.04057 0.000001000.00000 97 D17 -0.00897 0.03144 0.000001000.00000 98 D18 -0.00562 0.02003 0.000001000.00000 99 D19 0.07188 0.01090 0.000001000.00000 100 D20 0.11364 0.01983 0.000001000.00000 101 D21 0.05077 0.01161 0.000001000.00000 102 D22 -0.00560 0.02287 0.000001000.00000 103 D23 0.07326 -0.00034 0.000001000.00000 104 D24 0.01039 -0.00857 0.000001000.00000 105 D25 -0.04598 0.00270 0.000001000.00000 106 D26 0.00881 0.00054 0.000001000.00000 107 D27 -0.05405 -0.00768 0.000001000.00000 108 D28 -0.11042 0.00358 0.000001000.00000 109 D29 0.09451 -0.02542 0.000001000.00000 110 D30 0.01276 -0.03671 0.000001000.00000 111 D31 -0.00763 0.12860 0.000001000.00000 112 D32 -0.08938 0.11730 0.000001000.00000 113 D33 0.04884 -0.01559 0.000001000.00000 114 D34 -0.03291 -0.02689 0.000001000.00000 115 D35 -0.05310 0.00437 0.000001000.00000 116 D36 0.00469 0.01774 0.000001000.00000 117 D37 0.05319 0.00420 0.000001000.00000 118 D38 -0.08874 -0.01516 0.000001000.00000 119 D39 -0.03095 -0.00179 0.000001000.00000 120 D40 0.01755 -0.01532 0.000001000.00000 121 D41 0.00442 0.00271 0.000001000.00000 122 D42 0.06220 0.01608 0.000001000.00000 123 D43 0.11071 0.00254 0.000001000.00000 124 D44 -0.05621 -0.00528 0.000001000.00000 125 D45 0.02917 0.00663 0.000001000.00000 126 D46 0.01822 -0.00754 0.000001000.00000 127 D47 -0.06436 0.00214 0.000001000.00000 128 D48 0.10058 -0.01581 0.000001000.00000 129 D49 -0.03075 -0.00428 0.000001000.00000 130 D50 0.04478 -0.02501 0.000001000.00000 131 D51 0.05637 -0.03965 0.000001000.00000 132 D52 -0.02332 0.05015 0.000001000.00000 133 D53 -0.01172 0.03552 0.000001000.00000 134 D54 0.06539 -0.12112 0.000001000.00000 135 D55 0.07699 -0.13576 0.000001000.00000 136 D56 -0.00550 -0.00720 0.000001000.00000 137 D57 -0.00876 0.01097 0.000001000.00000 138 D58 -0.02666 0.01311 0.000001000.00000 139 D59 -0.02484 0.10316 0.000001000.00000 140 D60 -0.02810 0.12133 0.000001000.00000 141 D61 -0.04600 0.12347 0.000001000.00000 142 D62 0.05468 -0.06571 0.000001000.00000 143 D63 0.05143 -0.04755 0.000001000.00000 144 D64 0.03352 -0.04540 0.000001000.00000 145 D65 -0.00180 -0.01735 0.000001000.00000 146 D66 0.00705 -0.02799 0.000001000.00000 147 D67 -0.01415 -0.00590 0.000001000.00000 148 D68 -0.00529 -0.01654 0.000001000.00000 149 D69 -0.06851 0.05322 0.000001000.00000 150 D70 0.01982 -0.03856 0.000001000.00000 151 D71 -0.07453 0.15400 0.000001000.00000 152 D72 -0.07653 0.06663 0.000001000.00000 153 D73 0.01180 -0.02516 0.000001000.00000 154 D74 -0.08255 0.16741 0.000001000.00000 155 D75 0.07059 -0.02810 0.000001000.00000 156 D76 0.04601 -0.00202 0.000001000.00000 157 D77 0.05473 -0.02103 0.000001000.00000 158 D78 0.07269 -0.14151 0.000001000.00000 159 D79 0.04811 -0.11543 0.000001000.00000 160 D80 0.05683 -0.13444 0.000001000.00000 161 D81 -0.01321 0.04650 0.000001000.00000 162 D82 -0.03779 0.07258 0.000001000.00000 163 D83 -0.02907 0.05357 0.000001000.00000 164 D84 -0.10622 0.07292 0.000001000.00000 165 D85 -0.10300 0.04031 0.000001000.00000 166 D86 -0.11845 0.03824 0.000001000.00000 167 D87 -0.01255 0.00657 0.000001000.00000 168 D88 -0.01288 -0.01518 0.000001000.00000 169 D89 -0.00050 -0.00947 0.000001000.00000 170 D90 -0.01384 0.02739 0.000001000.00000 171 D91 -0.01417 0.00563 0.000001000.00000 172 D92 -0.00178 0.01135 0.000001000.00000 173 D93 -0.03072 0.02337 0.000001000.00000 174 D94 -0.03105 0.00162 0.000001000.00000 175 D95 -0.01867 0.00733 0.000001000.00000 176 D96 0.01661 -0.05391 0.000001000.00000 177 D97 0.03606 -0.02480 0.000001000.00000 178 D98 0.01928 -0.02784 0.000001000.00000 RFO step: Lambda0=2.367993880D-07 Lambda=-1.30010195D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02701178 RMS(Int)= 0.00096669 Iteration 2 RMS(Cart)= 0.00093147 RMS(Int)= 0.00041321 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00041321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 0.00086 0.00000 0.00185 0.00132 2.66523 R2 2.66364 0.00015 0.00000 0.00070 0.00023 2.66387 R3 2.06338 0.00044 0.00000 0.00168 0.00168 2.06506 R4 2.66429 -0.00010 0.00000 -0.00287 -0.00280 2.66149 R5 2.80830 0.00114 0.00000 0.00453 0.00458 2.81288 R6 4.09157 0.00093 0.00000 0.01434 0.01457 4.10614 R7 2.06393 0.00038 0.00000 0.00091 0.00091 2.06483 R8 2.80931 0.00157 0.00000 0.00876 0.00883 2.81814 R9 4.10458 0.00033 0.00000 0.00861 0.00854 4.11312 R10 2.30630 -0.00013 0.00000 0.00052 0.00005 2.30635 R11 2.30876 -0.00242 0.00000 -0.00231 -0.00293 2.30583 R12 5.05799 0.00050 0.00000 -0.04464 -0.04442 5.01357 R13 5.04274 0.00077 0.00000 0.09195 0.09218 5.13493 R14 2.64770 -0.00678 0.00000 -0.01949 -0.01943 2.62828 R15 2.08298 -0.00061 0.00000 0.00000 0.00000 2.08299 R16 2.81392 0.00056 0.00000 -0.00010 -0.00024 2.81368 R17 2.64242 -0.00163 0.00000 -0.00306 -0.00296 2.63945 R18 2.07864 -0.00071 0.00000 -0.00084 -0.00084 2.07780 R19 2.62262 0.00659 0.00000 0.01538 0.01541 2.63803 R20 2.07623 0.00084 0.00000 0.00191 0.00191 2.07814 R21 2.08271 0.00044 0.00000 -0.00001 -0.00001 2.08270 R22 2.82614 -0.00398 0.00000 -0.02409 -0.02421 2.80193 R23 2.12267 0.00049 0.00000 0.00188 0.00203 2.12470 R24 2.13025 -0.00037 0.00000 -0.00095 -0.00095 2.12930 R25 2.87622 -0.00050 0.00000 -0.00241 -0.00195 2.87426 R26 2.12651 -0.00043 0.00000 -0.00286 -0.00273 2.12378 R27 2.12804 -0.00054 0.00000 -0.00107 -0.00107 2.12697 A1 1.88580 -0.00073 0.00000 -0.00403 -0.00394 1.88186 A2 2.20063 -0.00030 0.00000 -0.00338 -0.00335 2.19728 A3 2.10395 0.00005 0.00000 0.00498 0.00516 2.10911 A4 1.58227 0.00083 0.00000 -0.00809 -0.00798 1.57429 A5 1.87056 0.00027 0.00000 -0.00093 -0.00113 1.86943 A6 1.86530 -0.00053 0.00000 0.00437 0.00428 1.86959 A7 1.71104 -0.00045 0.00000 0.00399 0.00397 1.71501 A8 2.19971 0.00035 0.00000 -0.00099 -0.00095 2.19877 A9 1.86600 -0.00065 0.00000 -0.00094 -0.00104 1.86496 A10 1.88414 0.00001 0.00000 -0.00607 -0.00619 1.87795 A11 2.10042 0.00028 0.00000 0.00083 0.00093 2.10135 A12 1.55127 -0.00053 0.00000 0.00391 0.00400 1.55528 A13 1.74674 0.00073 0.00000 0.00451 0.00442 1.75116 A14 1.90221 0.00065 0.00000 0.00193 0.00196 1.90417 A15 2.02237 -0.00028 0.00000 0.00216 0.00124 2.02360 A16 2.35856 -0.00037 0.00000 -0.00390 -0.00319 2.35537 A17 1.89983 0.00047 0.00000 0.00406 0.00417 1.90400 A18 2.02659 -0.00016 0.00000 0.00005 -0.00099 2.02560 A19 2.35663 -0.00031 0.00000 -0.00388 -0.00305 2.35359 A20 1.19222 -0.00025 0.00000 -0.02143 -0.02194 1.17028 A21 1.04575 0.00035 0.00000 0.02194 0.02134 1.06710 A22 1.62497 0.00090 0.00000 -0.00385 -0.00346 1.62151 A23 1.68849 0.00001 0.00000 0.01268 0.01283 1.70132 A24 1.75362 -0.00057 0.00000 -0.01177 -0.01234 1.74127 A25 2.10915 -0.00077 0.00000 -0.00783 -0.00786 2.10129 A26 2.07405 0.00052 0.00000 0.01090 0.01086 2.08491 A27 2.02912 0.00009 0.00000 -0.00204 -0.00191 2.02721 A28 2.05777 0.00084 0.00000 0.00415 0.00392 2.06168 A29 2.10864 -0.00055 0.00000 0.00195 0.00164 2.11027 A30 2.10084 -0.00017 0.00000 0.00133 0.00103 2.10187 A31 2.06454 -0.00075 0.00000 -0.00406 -0.00416 2.06037 A32 2.10484 -0.00044 0.00000 -0.00558 -0.00569 2.09915 A33 2.10237 0.00115 0.00000 0.00515 0.00496 2.10733 A34 1.61230 -0.00076 0.00000 -0.00266 -0.00233 1.60996 A35 1.70439 -0.00007 0.00000 -0.00400 -0.00376 1.70064 A36 1.72566 0.00104 0.00000 0.01728 0.01668 1.74234 A37 2.09589 0.00121 0.00000 0.01108 0.01102 2.10691 A38 2.10339 -0.00087 0.00000 -0.00824 -0.00821 2.09517 A39 2.02256 -0.00039 0.00000 -0.00658 -0.00655 2.01601 A40 1.91982 0.00031 0.00000 0.00888 0.00802 1.92784 A41 1.87113 -0.00055 0.00000 0.00138 0.00194 1.87307 A42 1.97509 0.00069 0.00000 0.00565 0.00493 1.98002 A43 1.85817 0.00012 0.00000 -0.00722 -0.00748 1.85069 A44 1.93611 -0.00073 0.00000 -0.01529 -0.01372 1.92240 A45 1.89851 0.00013 0.00000 0.00638 0.00601 1.90451 A46 2.16421 0.00037 0.00000 0.03111 0.03006 2.19427 A47 1.98213 -0.00051 0.00000 0.00190 0.00104 1.98317 A48 1.92075 0.00028 0.00000 0.00474 0.00374 1.92449 A49 1.88206 -0.00009 0.00000 -0.01122 -0.01045 1.87160 A50 1.91741 0.00005 0.00000 -0.00041 0.00140 1.91880 A51 1.90672 0.00021 0.00000 -0.00095 -0.00129 1.90543 A52 1.84970 0.00010 0.00000 0.00601 0.00560 1.85530 A53 2.21298 -0.00048 0.00000 -0.02328 -0.02431 2.18868 D1 -0.00034 -0.00002 0.00000 -0.01024 -0.01024 -0.01059 D2 3.13184 0.00022 0.00000 0.00697 0.00713 3.13897 D3 0.01585 -0.00007 0.00000 0.00662 0.00668 0.02253 D4 -3.14027 -0.00003 0.00000 0.01960 0.01960 -3.12067 D5 0.04449 -0.00004 0.00000 -0.00089 -0.00090 0.04358 D6 2.67906 -0.00006 0.00000 -0.00283 -0.00271 2.67634 D7 -1.73822 0.00049 0.00000 -0.00066 -0.00074 -1.73896 D8 -2.60972 -0.00013 0.00000 -0.00388 -0.00394 -2.61366 D9 0.02485 -0.00015 0.00000 -0.00582 -0.00575 0.01910 D10 1.89075 0.00040 0.00000 -0.00366 -0.00377 1.88698 D11 1.85345 0.00048 0.00000 -0.00970 -0.00964 1.84382 D12 -1.79516 0.00046 0.00000 -0.01165 -0.01145 -1.80661 D13 0.07074 0.00101 0.00000 -0.00948 -0.00947 0.06127 D14 -2.71256 0.00016 0.00000 -0.00048 -0.00056 -2.71312 D15 0.44750 0.00011 0.00000 -0.01704 -0.01698 0.43052 D16 -0.02595 0.00012 0.00000 -0.00036 -0.00044 -0.02639 D17 3.13410 0.00007 0.00000 -0.01691 -0.01686 3.11725 D18 1.90291 -0.00055 0.00000 0.00564 0.00541 1.90832 D19 -1.22022 -0.00060 0.00000 -0.01091 -0.01101 -1.23123 D20 1.13882 0.00078 0.00000 0.00534 0.00540 1.14422 D21 -0.96928 -0.00030 0.00000 -0.00493 -0.00491 -0.97419 D22 -3.02574 -0.00012 0.00000 -0.00115 -0.00107 -3.02681 D23 -1.09950 0.00091 0.00000 0.01106 0.01109 -1.08841 D24 3.07560 -0.00017 0.00000 0.00079 0.00078 3.07637 D25 1.01914 0.00001 0.00000 0.00457 0.00462 1.02375 D26 -3.03263 0.00093 0.00000 0.00940 0.00964 -3.02299 D27 1.14246 -0.00015 0.00000 -0.00088 -0.00067 1.14179 D28 -0.91400 0.00003 0.00000 0.00290 0.00317 -0.91082 D29 -0.01596 0.00011 0.00000 0.01003 0.01001 -0.00595 D30 3.13764 -0.00021 0.00000 -0.01198 -0.01211 3.12553 D31 2.65326 0.00013 0.00000 0.00763 0.00771 2.66097 D32 -0.47633 -0.00019 0.00000 -0.01438 -0.01441 -0.49074 D33 -1.97794 0.00001 0.00000 0.01515 0.01532 -1.96262 D34 1.17565 -0.00031 0.00000 -0.00686 -0.00679 1.16886 D35 0.97225 0.00083 0.00000 0.01448 0.01450 0.98675 D36 3.09396 0.00020 0.00000 0.00759 0.00765 3.10161 D37 -1.12353 0.00017 0.00000 0.00618 0.00618 -1.11735 D38 -1.25735 0.00066 0.00000 0.01537 0.01534 -1.24201 D39 0.86436 0.00004 0.00000 0.00848 0.00849 0.87285 D40 2.93005 0.00000 0.00000 0.00707 0.00703 2.93708 D41 2.92014 0.00042 0.00000 0.01339 0.01321 2.93335 D42 -1.24133 -0.00020 0.00000 0.00651 0.00636 -1.23497 D43 0.82436 -0.00024 0.00000 0.00510 0.00490 0.82926 D44 1.60479 0.00030 0.00000 -0.03182 -0.03141 1.57338 D45 -1.54942 0.00064 0.00000 -0.00869 -0.00817 -1.55758 D46 -1.43854 -0.00053 0.00000 -0.03298 -0.03309 -1.47163 D47 1.68359 -0.00047 0.00000 -0.01550 -0.01577 1.66782 D48 0.70068 0.00063 0.00000 0.08050 0.08085 0.78153 D49 -1.07222 -0.00012 0.00000 0.08130 0.08064 -0.99158 D50 -1.19212 -0.00038 0.00000 -0.01402 -0.01396 -1.20608 D51 1.75923 0.00037 0.00000 0.03000 0.03028 1.78951 D52 -2.93308 -0.00082 0.00000 -0.02532 -0.02565 -2.95874 D53 0.01827 -0.00007 0.00000 0.01870 0.01859 0.03685 D54 0.61867 -0.00042 0.00000 -0.02780 -0.02828 0.59038 D55 -2.71317 0.00033 0.00000 0.01623 0.01596 -2.69721 D56 -1.11230 0.00052 0.00000 0.05739 0.05686 -1.05545 D57 -3.12588 0.00052 0.00000 0.06059 0.06049 -3.06540 D58 1.06404 0.00032 0.00000 0.04831 0.04865 1.11270 D59 -2.84850 -0.00034 0.00000 0.06580 0.06531 -2.78319 D60 1.42111 -0.00034 0.00000 0.06900 0.06894 1.49005 D61 -0.67215 -0.00055 0.00000 0.05672 0.05711 -0.61505 D62 0.68479 0.00025 0.00000 0.06497 0.06434 0.74912 D63 -1.32880 0.00025 0.00000 0.06817 0.06797 -1.26083 D64 2.86113 0.00004 0.00000 0.05589 0.05613 2.91726 D65 0.01931 0.00033 0.00000 0.00923 0.00919 0.02850 D66 2.99970 0.00014 0.00000 -0.02161 -0.02133 2.97837 D67 -2.93293 -0.00038 0.00000 -0.03466 -0.03489 -2.96782 D68 0.04747 -0.00056 0.00000 -0.06550 -0.06542 -0.01795 D69 1.19815 0.00010 0.00000 -0.00708 -0.00718 1.19097 D70 2.94803 -0.00025 0.00000 -0.01170 -0.01137 2.93666 D71 -0.57775 -0.00051 0.00000 -0.02435 -0.02391 -0.60165 D72 -1.78248 0.00043 0.00000 0.02474 0.02452 -1.75796 D73 -0.03260 0.00008 0.00000 0.02012 0.02033 -0.01226 D74 2.72481 -0.00018 0.00000 0.00747 0.00780 2.73260 D75 -1.23915 0.00016 0.00000 0.04855 0.04824 -1.19092 D76 0.91850 0.00007 0.00000 0.05302 0.05372 0.97222 D77 2.92856 0.00028 0.00000 0.05644 0.05652 2.98509 D78 0.47286 -0.00031 0.00000 0.05407 0.05365 0.52652 D79 2.63052 -0.00040 0.00000 0.05854 0.05914 2.68966 D80 -1.64260 -0.00018 0.00000 0.06196 0.06194 -1.58067 D81 -3.03751 -0.00021 0.00000 0.04569 0.04550 -2.99201 D82 -0.87985 -0.00030 0.00000 0.05017 0.05098 -0.82887 D83 1.13021 -0.00009 0.00000 0.05359 0.05379 1.18400 D84 0.54386 -0.00015 0.00000 -0.07796 -0.07896 0.46490 D85 2.56562 -0.00057 0.00000 -0.07581 -0.07676 2.48887 D86 -1.65476 -0.00074 0.00000 -0.08070 -0.08120 -1.73596 D87 0.13263 -0.00044 0.00000 -0.06884 -0.06896 0.06367 D88 -2.02685 -0.00047 0.00000 -0.07611 -0.07570 -2.10255 D89 2.23422 -0.00075 0.00000 -0.08257 -0.08250 2.15173 D90 2.30011 -0.00007 0.00000 -0.06472 -0.06534 2.23477 D91 0.14063 -0.00010 0.00000 -0.07199 -0.07209 0.06854 D92 -1.88148 -0.00038 0.00000 -0.07845 -0.07888 -1.96036 D93 -1.94490 -0.00027 0.00000 -0.07843 -0.07866 -2.02357 D94 2.17880 -0.00030 0.00000 -0.08570 -0.08541 2.09339 D95 0.15669 -0.00058 0.00000 -0.09217 -0.09220 0.06449 D96 -0.18197 -0.00043 0.00000 -0.08879 -0.08773 -0.26970 D97 2.01293 -0.00086 0.00000 -0.08330 -0.08274 1.93019 D98 -2.21242 -0.00052 0.00000 -0.08126 -0.08039 -2.29281 Item Value Threshold Converged? Maximum Force 0.006784 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.159421 0.001800 NO RMS Displacement 0.026992 0.001200 NO Predicted change in Energy=-7.796712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.035487 0.112475 0.348280 2 6 0 0.233637 0.723645 -1.050008 3 1 0 -0.167693 1.341812 -1.856840 4 6 0 0.295333 -0.683369 -1.040303 5 1 0 -0.014122 -1.345119 -1.852854 6 6 0 1.432038 -1.060205 -0.151566 7 6 0 1.345261 1.216679 -0.191592 8 8 0 1.920803 -2.113759 0.223496 9 8 0 1.762221 2.317937 0.128165 10 6 0 -1.381978 -1.407487 0.142802 11 6 0 -2.316095 -0.744431 -0.645976 12 6 0 -2.353089 0.650711 -0.590386 13 6 0 -1.426745 1.299898 0.227671 14 1 0 -1.200202 -2.485824 0.004444 15 1 0 -2.911368 -1.287919 -1.393789 16 1 0 -2.965725 1.217989 -1.306083 17 1 0 -1.285189 2.390925 0.162234 18 6 0 -1.015011 -0.845361 1.471818 19 1 0 -0.023095 -1.252372 1.810328 20 1 0 -1.774824 -1.218795 2.215362 21 6 0 -0.994840 0.675218 1.501123 22 1 0 0.029564 1.039513 1.785624 23 1 0 -1.693921 1.038758 2.304845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361229 0.000000 3 H 3.350794 1.092782 0.000000 4 C 2.364248 1.408400 2.232148 0.000000 5 H 3.342225 2.232875 2.691319 1.092663 0.000000 6 C 1.410381 2.329267 3.352131 1.491294 2.250985 7 C 1.409660 1.488513 2.253384 2.330847 3.342233 8 O 2.232676 3.538249 4.542090 2.507061 2.940403 9 O 2.233201 2.503283 2.935580 3.539056 4.527450 10 C 3.745875 2.928265 3.609945 2.176570 2.420240 11 C 4.545228 2.969785 3.230207 2.641738 2.667670 12 C 4.519999 2.628255 2.618680 2.999389 3.323843 13 C 3.662181 2.172878 2.435601 2.916618 3.649685 14 H 4.164020 3.669939 4.379641 2.564559 2.481441 15 H 5.428378 3.749084 3.828532 3.282280 2.933948 16 H 5.382490 3.247440 2.854409 3.784217 3.947206 17 H 4.031481 2.560505 2.534975 3.659977 4.431051 18 C 3.389001 3.221879 4.072055 2.837956 3.507845 19 H 2.870218 3.485983 4.494309 2.924253 3.664366 20 H 4.447106 4.297631 5.071727 3.895072 4.434683 21 C 3.290685 2.831919 3.521993 3.157396 4.036425 22 H 2.636112 2.860459 3.660306 3.320365 4.350506 23 H 4.312150 3.881985 4.443066 4.255921 5.078489 6 7 8 9 10 6 C 0.000000 7 C 2.278889 0.000000 8 O 1.220466 3.405197 0.000000 9 O 3.405747 1.220192 4.435557 0.000000 10 C 2.850604 3.799461 3.378416 4.874935 0.000000 11 C 3.793766 4.178271 4.536778 5.158493 1.390823 12 C 4.176959 3.762599 5.154693 4.497970 2.390984 13 C 3.726466 2.804768 4.781124 3.349001 2.709085 14 H 2.997568 4.497371 3.150729 5.645119 1.102268 15 H 4.523290 5.083029 5.162122 6.095981 2.171277 16 H 5.085607 4.452717 6.108872 5.061662 3.391260 17 H 4.403646 2.902294 5.529405 3.048474 3.799695 18 C 2.944415 3.548214 3.433096 4.418696 1.488937 19 H 2.450177 3.460678 2.653067 4.331758 2.156680 20 H 3.988918 4.632483 4.292570 5.419922 2.117885 21 C 3.410690 2.938458 4.232221 3.490691 2.516460 22 H 3.182523 2.381561 3.995016 2.717285 3.267893 23 H 4.495689 3.937065 5.228443 4.280088 3.279612 11 12 13 14 15 11 C 0.000000 12 C 1.396739 0.000000 13 C 2.394469 1.395985 0.000000 14 H 2.168113 3.394234 3.799058 0.000000 15 H 1.099525 2.171502 3.395591 2.513588 0.000000 16 H 2.169989 1.099704 2.174297 4.307294 2.508031 17 H 3.398004 2.176050 1.102117 4.880041 4.312722 18 C 2.487580 2.877737 2.513874 2.208755 3.464640 19 H 3.398424 3.848900 3.314984 2.483586 4.313903 20 H 2.950466 3.420770 3.227366 2.612223 3.784506 21 C 2.893294 2.493963 1.482716 3.503485 3.988421 22 H 3.820635 3.387274 2.148454 4.136777 4.916777 23 H 3.503456 2.994569 2.110504 4.237721 4.536022 16 17 18 19 20 16 H 0.000000 17 H 2.521098 0.000000 18 C 3.972333 3.501650 0.000000 19 H 4.947097 4.193174 1.124342 0.000000 20 H 4.444855 4.181526 1.126778 1.798260 0.000000 21 C 3.472663 2.195581 1.520995 2.180711 2.169285 22 H 4.308394 2.488029 2.177696 2.292623 2.922404 23 H 3.832545 2.566359 2.169045 2.878452 2.260774 21 22 23 21 C 0.000000 22 H 1.123857 0.000000 23 H 1.125542 1.799998 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 8 0 -2.075328 0.051347 0.272466 2 6 0 -0.310507 -0.723137 -1.091712 3 1 0 0.052318 -1.389847 -1.877861 4 6 0 -0.272756 0.684468 -1.120215 5 1 0 0.088859 1.300331 -1.947174 6 6 0 -1.386768 1.164537 -0.252765 7 6 0 -1.460701 -1.113049 -0.231077 8 8 0 -1.802762 2.259741 0.089312 9 8 0 -1.956823 -2.173071 0.114009 10 6 0 1.442416 1.320802 0.059074 11 6 0 2.333375 0.572322 -0.702740 12 6 0 2.271324 -0.819921 -0.609523 13 6 0 1.295223 -1.379684 0.216713 14 1 0 1.338309 2.405072 -0.109792 15 1 0 2.971240 1.051913 -1.459097 16 1 0 2.847818 -1.448269 -1.303915 17 1 0 1.077474 -2.459422 0.179118 18 6 0 1.026523 0.822446 1.399076 19 1 0 0.063269 1.307370 1.717097 20 1 0 1.805108 1.161661 2.139594 21 6 0 0.898794 -0.691570 1.468827 22 1 0 -0.150923 -0.974940 1.753170 23 1 0 1.564295 -1.081306 2.288620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212250 0.8827500 0.6769412 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 470.7758530351 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005476 -0.001450 -0.006146 Ang= -0.96 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) = -0.501691286385E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000818216 -0.000469525 -0.001252534 2 6 0.001458878 -0.000280737 -0.000427316 3 1 0.000482941 0.000202977 0.000370962 4 6 0.002811146 -0.000170492 0.000353134 5 1 -0.000334610 -0.000168951 0.000484368 6 6 -0.001533034 0.000355785 0.000221182 7 6 -0.000411981 -0.000456359 -0.000199024 8 8 0.000069961 -0.000104366 -0.000702255 9 8 0.000197110 0.000844256 -0.000003395 10 6 0.000951913 -0.002159809 0.001360966 11 6 -0.003298985 -0.000104890 -0.000071658 12 6 0.002925391 0.002955719 -0.000349582 13 6 -0.004249330 0.001459522 -0.005313984 14 1 0.000333930 0.000080547 0.000330453 15 1 0.000459606 0.000135569 -0.000488084 16 1 -0.000287514 0.000127634 0.000561373 17 1 -0.000494762 0.000446819 -0.000727164 18 6 0.000736759 -0.001345330 0.001196528 19 1 0.000105287 0.000277683 -0.000676400 20 1 -0.000068279 -0.000042554 -0.000309840 21 6 0.001003733 -0.001786815 0.004013499 22 1 0.000188644 0.000223959 0.000777748 23 1 -0.000228588 -0.000020640 0.000851022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005313984 RMS 0.001374462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005424496 RMS 0.000631464 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 20 21 29 33 34 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07926 -0.00387 0.00278 0.00434 0.00895 Eigenvalues --- 0.01015 0.01394 0.01636 0.01823 0.02209 Eigenvalues --- 0.02334 0.02684 0.02883 0.03105 0.03515 Eigenvalues --- 0.03554 0.03670 0.03676 0.04715 0.05160 Eigenvalues --- 0.05364 0.06621 0.06872 0.06949 0.07325 Eigenvalues --- 0.07478 0.08156 0.08382 0.09447 0.09756 Eigenvalues --- 0.10288 0.11736 0.12232 0.14523 0.15694 Eigenvalues --- 0.16160 0.18515 0.18999 0.19236 0.21339 Eigenvalues --- 0.24113 0.27567 0.28271 0.30583 0.32755 Eigenvalues --- 0.33138 0.35334 0.35674 0.35866 0.35890 Eigenvalues --- 0.36069 0.36286 0.36816 0.36982 0.37635 Eigenvalues --- 0.38903 0.46352 0.47098 0.54994 0.56773 Eigenvalues --- 0.65069 1.01314 1.039871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50732 0.49570 0.16785 -0.15055 0.14951 R17 D78 D6 D55 D80 1 0.14220 -0.13698 0.13633 -0.13225 -0.13013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04456 -0.00310 0.00150 -0.07926 2 R2 0.04278 -0.00493 -0.00096 -0.00387 3 R3 -0.00285 -0.00404 -0.00023 0.00278 4 R4 0.02575 -0.10376 0.00024 0.00434 5 R5 0.00684 -0.02039 0.00033 0.00895 6 R6 -0.34480 0.49570 0.00031 0.01015 7 R7 -0.00282 -0.00446 -0.00007 0.01394 8 R8 0.00719 -0.02122 0.00001 0.01636 9 R9 -0.37479 0.50732 -0.00004 0.01823 10 R10 -0.00461 -0.00582 -0.00104 0.02209 11 R11 0.00009 -0.00475 0.00000 0.02334 12 R12 0.29924 0.08578 0.00010 0.02684 13 R13 0.25134 -0.00158 -0.00014 0.02883 14 R14 0.04432 -0.08511 0.00001 0.03105 15 R15 -0.00540 -0.00244 0.00015 0.03515 16 R16 0.01271 -0.00896 0.00019 0.03554 17 R17 -0.23142 0.14220 -0.00032 0.03670 18 R18 -0.00679 0.00809 0.00039 0.03676 19 R19 0.04349 -0.07129 0.00046 0.04715 20 R20 -0.00683 0.00915 0.00006 0.05160 21 R21 -0.00536 -0.00263 -0.00038 0.05364 22 R22 0.01903 -0.00684 0.00062 0.06621 23 R23 -0.01278 0.00510 0.00026 0.06872 24 R24 -0.01090 0.01399 -0.00016 0.06949 25 R25 -0.15434 0.08042 0.00049 0.07325 26 R26 -0.01515 0.00944 -0.00019 0.07478 27 R27 -0.01060 0.01414 0.00033 0.08156 28 A1 0.04751 -0.01181 0.00015 0.08382 29 A2 0.02497 0.05271 -0.00041 0.09447 30 A3 -0.10988 0.00156 0.00035 0.09756 31 A4 0.00707 -0.09796 -0.00007 0.10288 32 A5 0.02326 0.01765 0.00072 0.11736 33 A6 0.04216 -0.00526 0.00028 0.12232 34 A7 0.07067 -0.04028 -0.00022 0.14523 35 A8 0.02021 0.05029 -0.00010 0.15694 36 A9 0.01959 0.01626 -0.00030 0.16160 37 A10 0.00859 0.00316 0.00058 0.18515 38 A11 -0.10277 0.00363 -0.00022 0.18999 39 A12 0.02828 -0.09035 -0.00008 0.19236 40 A13 0.07997 -0.04718 -0.00032 0.21339 41 A14 -0.04521 -0.01023 0.00339 0.24113 42 A15 0.05517 -0.01218 -0.00124 0.27567 43 A16 -0.01054 0.02229 -0.00417 0.28271 44 A17 -0.04787 -0.01032 -0.00083 0.30583 45 A18 0.05906 -0.01288 -0.00125 0.32755 46 A19 -0.01131 0.02321 -0.00006 0.33138 47 A20 -0.08341 0.05990 0.00016 0.35334 48 A21 -0.04934 0.06449 -0.00092 0.35674 49 A22 0.03627 -0.08023 0.00031 0.35866 50 A23 0.03334 -0.02428 0.00036 0.35890 51 A24 0.02221 -0.04412 0.00027 0.36069 52 A25 0.04610 0.02870 0.00059 0.36286 53 A26 -0.11554 0.02480 -0.00095 0.36816 54 A27 0.03290 0.00585 -0.00067 0.36982 55 A28 0.04218 0.02645 -0.00020 0.37635 56 A29 -0.01695 0.00099 -0.00002 0.38903 57 A30 -0.02386 -0.02815 -0.00383 0.46352 58 A31 0.04313 0.02399 -0.00103 0.47098 59 A32 -0.02314 -0.02838 0.00339 0.54994 60 A33 -0.01722 0.00178 -0.00027 0.56773 61 A34 0.02261 -0.07359 -0.00005 0.65069 62 A35 0.06153 -0.04552 0.00061 1.01314 63 A36 0.01028 -0.04967 0.00021 1.03987 64 A37 0.04753 0.02845 0.000001000.00000 65 A38 -0.12070 0.02597 0.000001000.00000 66 A39 0.03692 0.01062 0.000001000.00000 67 A40 0.00171 0.00830 0.000001000.00000 68 A41 -0.00149 -0.02569 0.000001000.00000 69 A42 0.02698 0.02465 0.000001000.00000 70 A43 0.00386 -0.00676 0.000001000.00000 71 A44 -0.03196 -0.00536 0.000001000.00000 72 A45 0.00035 0.00215 0.000001000.00000 73 A46 -0.07081 0.01542 0.000001000.00000 74 A47 0.03144 0.01850 0.000001000.00000 75 A48 0.00402 0.00208 0.000001000.00000 76 A49 -0.00435 -0.02101 0.000001000.00000 77 A50 -0.03781 0.00576 0.000001000.00000 78 A51 0.00001 -0.00300 0.000001000.00000 79 A52 0.00615 -0.00460 0.000001000.00000 80 A53 -0.08706 0.04673 0.000001000.00000 81 D1 -0.14475 0.06171 0.000001000.00000 82 D2 -0.08367 0.07433 0.000001000.00000 83 D3 0.14291 -0.07001 0.000001000.00000 84 D4 0.08073 -0.06615 0.000001000.00000 85 D5 -0.00680 -0.00174 0.000001000.00000 86 D6 -0.16304 0.13633 0.000001000.00000 87 D7 -0.06098 0.09133 0.000001000.00000 88 D8 0.15426 -0.15055 0.000001000.00000 89 D9 -0.00197 -0.01248 0.000001000.00000 90 D10 0.10009 -0.05749 0.000001000.00000 91 D11 0.04907 -0.11039 0.000001000.00000 92 D12 -0.10717 0.02769 0.000001000.00000 93 D13 -0.00511 -0.01732 0.000001000.00000 94 D14 0.02278 -0.10540 0.000001000.00000 95 D15 0.10148 -0.11024 0.000001000.00000 96 D16 -0.08601 0.05113 0.000001000.00000 97 D17 -0.00731 0.04629 0.000001000.00000 98 D18 -0.00689 0.03475 0.000001000.00000 99 D19 0.07181 0.02991 0.000001000.00000 100 D20 0.11150 0.02573 0.000001000.00000 101 D21 0.05147 0.01555 0.000001000.00000 102 D22 -0.00569 0.02831 0.000001000.00000 103 D23 0.07158 0.00890 0.000001000.00000 104 D24 0.01155 -0.00128 0.000001000.00000 105 D25 -0.04561 0.01148 0.000001000.00000 106 D26 0.00773 0.00676 0.000001000.00000 107 D27 -0.05229 -0.00343 0.000001000.00000 108 D28 -0.10945 0.00934 0.000001000.00000 109 D29 0.09064 -0.02974 0.000001000.00000 110 D30 0.01340 -0.04606 0.000001000.00000 111 D31 -0.01477 0.11511 0.000001000.00000 112 D32 -0.09200 0.09880 0.000001000.00000 113 D33 0.04291 -0.01947 0.000001000.00000 114 D34 -0.03432 -0.03579 0.000001000.00000 115 D35 -0.05420 0.01580 0.000001000.00000 116 D36 0.00404 0.02687 0.000001000.00000 117 D37 0.05259 0.01585 0.000001000.00000 118 D38 -0.08882 -0.00374 0.000001000.00000 119 D39 -0.03058 0.00733 0.000001000.00000 120 D40 0.01797 -0.00369 0.000001000.00000 121 D41 0.00308 0.01516 0.000001000.00000 122 D42 0.06132 0.02624 0.000001000.00000 123 D43 0.10987 0.01521 0.000001000.00000 124 D44 -0.05003 -0.00640 0.000001000.00000 125 D45 0.03159 0.01072 0.000001000.00000 126 D46 0.01892 -0.02279 0.000001000.00000 127 D47 -0.06396 -0.01770 0.000001000.00000 128 D48 0.08948 0.00641 0.000001000.00000 129 D49 -0.04107 0.00574 0.000001000.00000 130 D50 0.04618 -0.03016 0.000001000.00000 131 D51 0.05490 -0.03803 0.000001000.00000 132 D52 -0.02216 0.04228 0.000001000.00000 133 D53 -0.01343 0.03442 0.000001000.00000 134 D54 0.07245 -0.12438 0.000001000.00000 135 D55 0.08117 -0.13225 0.000001000.00000 136 D56 -0.01038 -0.00507 0.000001000.00000 137 D57 -0.01502 0.01298 0.000001000.00000 138 D58 -0.03113 0.01271 0.000001000.00000 139 D59 -0.03596 0.10936 0.000001000.00000 140 D60 -0.04060 0.12742 0.000001000.00000 141 D61 -0.05671 0.12714 0.000001000.00000 142 D62 0.04982 -0.05541 0.000001000.00000 143 D63 0.04518 -0.03736 0.000001000.00000 144 D64 0.02907 -0.03763 0.000001000.00000 145 D65 -0.00192 -0.01416 0.000001000.00000 146 D66 0.01241 -0.02898 0.000001000.00000 147 D67 -0.01116 -0.00884 0.000001000.00000 148 D68 0.00316 -0.02366 0.000001000.00000 149 D69 -0.06883 0.05165 0.000001000.00000 150 D70 0.02397 -0.04250 0.000001000.00000 151 D71 -0.07385 0.14951 0.000001000.00000 152 D72 -0.08259 0.06999 0.000001000.00000 153 D73 0.01021 -0.02416 0.000001000.00000 154 D74 -0.08761 0.16785 0.000001000.00000 155 D75 0.06712 -0.02628 0.000001000.00000 156 D76 0.04364 -0.00339 0.000001000.00000 157 D77 0.05060 -0.01943 0.000001000.00000 158 D78 0.06872 -0.13698 0.000001000.00000 159 D79 0.04524 -0.11409 0.000001000.00000 160 D80 0.05219 -0.13013 0.000001000.00000 161 D81 -0.01951 0.04914 0.000001000.00000 162 D82 -0.04299 0.07203 0.000001000.00000 163 D83 -0.03603 0.05599 0.000001000.00000 164 D84 -0.09525 0.05311 0.000001000.00000 165 D85 -0.09401 0.02323 0.000001000.00000 166 D86 -0.10802 0.01916 0.000001000.00000 167 D87 -0.00757 0.00260 0.000001000.00000 168 D88 -0.00668 -0.01818 0.000001000.00000 169 D89 0.00732 -0.01418 0.000001000.00000 170 D90 -0.01013 0.02766 0.000001000.00000 171 D91 -0.00925 0.00688 0.000001000.00000 172 D92 0.00476 0.01088 0.000001000.00000 173 D93 -0.02333 0.01773 0.000001000.00000 174 D94 -0.02244 -0.00305 0.000001000.00000 175 D95 -0.00843 0.00096 0.000001000.00000 176 D96 0.02942 -0.06138 0.000001000.00000 177 D97 0.04546 -0.03197 0.000001000.00000 178 D98 0.02912 -0.03511 0.000001000.00000 RFO step: Lambda0=2.825827788D-05 Lambda=-4.11105730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06493530 RMS(Int)= 0.00331064 Iteration 2 RMS(Cart)= 0.00330082 RMS(Int)= 0.00143128 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00143124 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00143124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66523 -0.00056 0.00000 -0.00346 -0.00194 2.66330 R2 2.66387 -0.00017 0.00000 -0.00143 0.00017 2.66404 R3 2.06506 -0.00034 0.00000 -0.00090 -0.00090 2.06416 R4 2.66149 0.00057 0.00000 0.01161 0.01005 2.67154 R5 2.81288 -0.00078 0.00000 -0.00886 -0.00858 2.80430 R6 4.10614 0.00098 0.00000 -0.02973 -0.03063 4.07551 R7 2.06483 -0.00016 0.00000 -0.00167 -0.00167 2.06316 R8 2.81814 -0.00198 0.00000 -0.02162 -0.02134 2.79680 R9 4.11312 0.00096 0.00000 -0.02005 -0.02207 4.09105 R10 2.30635 -0.00001 0.00000 -0.00099 0.00104 2.30739 R11 2.30583 0.00067 0.00000 0.00118 0.00307 2.30890 R12 5.01357 -0.00014 0.00000 0.16183 0.16228 5.17585 R13 5.13493 0.00076 0.00000 -0.17892 -0.17918 4.95575 R14 2.62828 0.00303 0.00000 0.01690 0.01742 2.64570 R15 2.08299 -0.00007 0.00000 -0.00234 -0.00234 2.08064 R16 2.81368 0.00041 0.00000 -0.01329 -0.01412 2.79956 R17 2.63945 0.00182 0.00000 0.00172 0.00332 2.64277 R18 2.07780 0.00002 0.00000 -0.00044 -0.00044 2.07736 R19 2.63803 -0.00235 0.00000 -0.00977 -0.00877 2.62926 R20 2.07814 -0.00014 0.00000 -0.00094 -0.00094 2.07720 R21 2.08270 0.00042 0.00000 0.00305 0.00305 2.08575 R22 2.80193 0.00542 0.00000 0.04782 0.04723 2.84916 R23 2.12470 -0.00041 0.00000 -0.00198 -0.00240 2.12230 R24 2.12930 -0.00014 0.00000 -0.00199 -0.00199 2.12731 R25 2.87426 0.00097 0.00000 0.00965 0.00767 2.88193 R26 2.12378 0.00063 0.00000 0.00216 0.00146 2.12524 R27 2.12697 0.00074 0.00000 0.00544 0.00544 2.13240 A1 1.88186 0.00065 0.00000 0.00773 0.00773 1.88958 A2 2.19728 0.00026 0.00000 -0.00463 -0.00477 2.19251 A3 2.10911 -0.00006 0.00000 -0.00824 -0.00845 2.10066 A4 1.57429 -0.00056 0.00000 -0.00593 -0.00424 1.57005 A5 1.86943 -0.00015 0.00000 -0.00325 -0.00295 1.86648 A6 1.86959 0.00025 0.00000 0.01204 0.00955 1.87914 A7 1.71501 0.00028 0.00000 0.02927 0.02882 1.74384 A8 2.19877 -0.00018 0.00000 -0.00527 -0.00563 2.19313 A9 1.86496 0.00040 0.00000 0.00567 0.00650 1.87146 A10 1.87795 0.00013 0.00000 -0.00264 -0.00462 1.87334 A11 2.10135 -0.00023 0.00000 -0.00385 -0.00359 2.09776 A12 1.55528 0.00006 0.00000 0.04079 0.04237 1.59765 A13 1.75116 -0.00022 0.00000 -0.03840 -0.03980 1.71136 A14 1.90417 -0.00030 0.00000 -0.00433 -0.00536 1.89881 A15 2.02360 0.00050 0.00000 0.00657 0.00870 2.03230 A16 2.35537 -0.00020 0.00000 -0.00205 -0.00337 2.35200 A17 1.90400 -0.00059 0.00000 -0.00472 -0.00566 1.89834 A18 2.02560 0.00064 0.00000 0.00187 0.00373 2.02933 A19 2.35359 -0.00005 0.00000 0.00283 0.00185 2.35544 A20 1.17028 0.00028 0.00000 -0.07318 -0.07560 1.09468 A21 1.06710 0.00037 0.00000 0.09035 0.08866 1.15576 A22 1.62151 -0.00030 0.00000 -0.01675 -0.01539 1.60613 A23 1.70132 0.00002 0.00000 -0.00527 -0.00525 1.69607 A24 1.74127 0.00015 0.00000 0.02193 0.01977 1.76105 A25 2.10129 0.00037 0.00000 0.00163 0.00204 2.10333 A26 2.08491 0.00008 0.00000 0.00257 0.00226 2.08717 A27 2.02721 -0.00039 0.00000 -0.00388 -0.00369 2.02352 A28 2.06168 -0.00008 0.00000 0.00420 0.00291 2.06459 A29 2.11027 0.00010 0.00000 -0.00790 -0.00780 2.10247 A30 2.10187 -0.00009 0.00000 -0.00289 -0.00302 2.09885 A31 2.06037 0.00025 0.00000 -0.00016 -0.00095 2.05942 A32 2.09915 0.00013 0.00000 0.00799 0.00761 2.10675 A33 2.10733 -0.00031 0.00000 0.00152 0.00125 2.10859 A34 1.60996 0.00039 0.00000 0.01373 0.01507 1.62503 A35 1.70064 0.00019 0.00000 -0.00265 -0.00225 1.69839 A36 1.74234 -0.00078 0.00000 0.00179 -0.00054 1.74180 A37 2.10691 -0.00052 0.00000 -0.00699 -0.00672 2.10019 A38 2.09517 0.00021 0.00000 -0.01288 -0.01332 2.08186 A39 2.01601 0.00037 0.00000 0.01451 0.01483 2.03083 A40 1.92784 -0.00038 0.00000 0.00378 0.00450 1.93234 A41 1.87307 0.00000 0.00000 -0.00589 -0.00667 1.86640 A42 1.98002 0.00004 0.00000 0.00324 0.00318 1.98320 A43 1.85069 0.00021 0.00000 0.00129 0.00326 1.85395 A44 1.92240 0.00023 0.00000 -0.00434 -0.00742 1.91498 A45 1.90451 -0.00010 0.00000 0.00178 0.00327 1.90778 A46 2.19427 -0.00007 0.00000 -0.03602 -0.04142 2.15285 A47 1.98317 -0.00034 0.00000 -0.00473 -0.00583 1.97734 A48 1.92449 -0.00013 0.00000 0.00036 0.00156 1.92605 A49 1.87160 0.00038 0.00000 0.00949 0.00931 1.88092 A50 1.91880 0.00016 0.00000 -0.00493 -0.00749 1.91131 A51 1.90543 0.00002 0.00000 0.00143 0.00308 1.90851 A52 1.85530 -0.00007 0.00000 -0.00099 0.00015 1.85545 A53 2.18868 -0.00027 0.00000 0.02134 0.01767 2.20635 D1 -0.01059 0.00012 0.00000 0.00902 0.01001 -0.00058 D2 3.13897 -0.00013 0.00000 -0.01076 -0.00899 3.12998 D3 0.02253 -0.00027 0.00000 -0.02973 -0.03057 -0.00804 D4 -3.12067 -0.00020 0.00000 -0.03825 -0.04008 3.12243 D5 0.04358 -0.00011 0.00000 -0.06170 -0.06193 -0.01835 D6 2.67634 -0.00017 0.00000 -0.06912 -0.06774 2.60860 D7 -1.73896 -0.00020 0.00000 -0.11111 -0.11170 -1.85066 D8 -2.61366 -0.00018 0.00000 -0.02571 -0.02708 -2.64074 D9 0.01910 -0.00025 0.00000 -0.03313 -0.03289 -0.01379 D10 1.88698 -0.00027 0.00000 -0.07512 -0.07684 1.81014 D11 1.84382 -0.00053 0.00000 -0.06199 -0.06213 1.78169 D12 -1.80661 -0.00059 0.00000 -0.06941 -0.06794 -1.87455 D13 0.06127 -0.00062 0.00000 -0.11140 -0.11189 -0.05062 D14 -2.71312 0.00017 0.00000 0.07291 0.07177 -2.64135 D15 0.43052 0.00008 0.00000 0.08370 0.08383 0.51434 D16 -0.02639 0.00035 0.00000 0.04022 0.04024 0.01385 D17 3.11725 0.00026 0.00000 0.05102 0.05230 -3.11364 D18 1.90832 0.00068 0.00000 0.06362 0.06105 1.96937 D19 -1.23123 0.00059 0.00000 0.07441 0.07311 -1.15812 D20 1.14422 0.00001 0.00000 0.08661 0.08694 1.23116 D21 -0.97419 0.00044 0.00000 0.09162 0.09136 -0.88282 D22 -3.02681 0.00019 0.00000 0.07676 0.07663 -2.95017 D23 -1.08841 -0.00011 0.00000 0.09097 0.09142 -0.99699 D24 3.07637 0.00032 0.00000 0.09598 0.09585 -3.11097 D25 1.02375 0.00007 0.00000 0.08112 0.08111 1.10487 D26 -3.02299 -0.00012 0.00000 0.07994 0.08037 -2.94262 D27 1.14179 0.00032 0.00000 0.08494 0.08479 1.22659 D28 -0.91082 0.00006 0.00000 0.07009 0.07006 -0.84076 D29 -0.00595 0.00009 0.00000 0.01608 0.01526 0.00932 D30 3.12553 0.00040 0.00000 0.04127 0.03930 -3.11836 D31 2.66097 0.00003 0.00000 0.00845 0.00889 2.66986 D32 -0.49074 0.00034 0.00000 0.03363 0.03292 -0.45782 D33 -1.96262 -0.00009 0.00000 0.03256 0.03403 -1.92859 D34 1.16886 0.00022 0.00000 0.05774 0.05806 1.22692 D35 0.98675 -0.00039 0.00000 0.08936 0.08866 1.07540 D36 3.10161 -0.00006 0.00000 0.08720 0.08735 -3.09423 D37 -1.11735 -0.00043 0.00000 0.08705 0.08687 -1.03048 D38 -1.24201 -0.00025 0.00000 0.07975 0.07880 -1.16321 D39 0.87285 0.00008 0.00000 0.07759 0.07749 0.95034 D40 2.93708 -0.00028 0.00000 0.07744 0.07701 3.01409 D41 2.93335 0.00000 0.00000 0.07887 0.07843 3.01179 D42 -1.23497 0.00033 0.00000 0.07671 0.07712 -1.15785 D43 0.82926 -0.00003 0.00000 0.07657 0.07664 0.90590 D44 1.57338 -0.00014 0.00000 -0.07674 -0.07688 1.49650 D45 -1.55758 -0.00046 0.00000 -0.10315 -0.10222 -1.65981 D46 -1.47163 0.00050 0.00000 -0.07625 -0.07520 -1.54683 D47 1.66782 0.00060 0.00000 -0.08761 -0.08794 1.57987 D48 0.78153 0.00004 0.00000 0.15435 0.15225 0.93378 D49 -0.99158 0.00018 0.00000 0.13391 0.13461 -0.85696 D50 -1.20608 0.00043 0.00000 0.01388 0.01594 -1.19014 D51 1.78951 -0.00018 0.00000 -0.03741 -0.03619 1.75332 D52 -2.95874 0.00053 0.00000 0.02993 0.03108 -2.92766 D53 0.03685 -0.00008 0.00000 -0.02136 -0.02105 0.01580 D54 0.59038 0.00043 0.00000 0.02995 0.03023 0.62061 D55 -2.69721 -0.00017 0.00000 -0.02134 -0.02191 -2.71912 D56 -1.05545 0.00009 0.00000 0.03703 0.04065 -1.01479 D57 -3.06540 0.00004 0.00000 0.03683 0.03818 -3.02721 D58 1.11270 0.00013 0.00000 0.03665 0.03673 1.14942 D59 -2.78319 0.00034 0.00000 0.04295 0.04632 -2.73687 D60 1.49005 0.00029 0.00000 0.04275 0.04385 1.53390 D61 -0.61505 0.00038 0.00000 0.04257 0.04240 -0.57265 D62 0.74912 0.00008 0.00000 0.04179 0.04427 0.79340 D63 -1.26083 0.00003 0.00000 0.04159 0.04181 -1.21902 D64 2.91726 0.00012 0.00000 0.04141 0.04035 2.95761 D65 0.02850 -0.00038 0.00000 -0.04534 -0.04547 -0.01696 D66 2.97837 -0.00001 0.00000 0.00911 0.00827 2.98664 D67 -2.96782 0.00021 0.00000 0.00614 0.00697 -2.96085 D68 -0.01795 0.00058 0.00000 0.06058 0.06071 0.04276 D69 1.19097 -0.00008 0.00000 0.01306 0.01076 1.20173 D70 2.93666 0.00030 0.00000 0.01733 0.01625 2.95291 D71 -0.60165 0.00056 0.00000 0.00491 0.00480 -0.59686 D72 -1.75796 -0.00051 0.00000 -0.04238 -0.04377 -1.80173 D73 -0.01226 -0.00013 0.00000 -0.03812 -0.03828 -0.05054 D74 2.73260 0.00013 0.00000 -0.05054 -0.04973 2.68287 D75 -1.19092 0.00009 0.00000 0.05020 0.05066 -1.14026 D76 0.97222 -0.00005 0.00000 0.04048 0.03776 1.00998 D77 2.98509 0.00001 0.00000 0.04476 0.04397 3.02906 D78 0.52652 0.00013 0.00000 0.06419 0.06461 0.59113 D79 2.68966 -0.00002 0.00000 0.05448 0.05171 2.74137 D80 -1.58067 0.00005 0.00000 0.05876 0.05793 -1.52274 D81 -2.99201 0.00018 0.00000 0.04807 0.04920 -2.94280 D82 -0.82887 0.00003 0.00000 0.03836 0.03630 -0.79256 D83 1.18400 0.00010 0.00000 0.04264 0.04252 1.22651 D84 0.46490 -0.00005 0.00000 -0.14644 -0.14338 0.32152 D85 2.48887 -0.00012 0.00000 -0.15078 -0.14716 2.34170 D86 -1.73596 0.00001 0.00000 -0.15020 -0.14531 -1.88127 D87 0.06367 -0.00007 0.00000 -0.07935 -0.07947 -0.01579 D88 -2.10255 0.00023 0.00000 -0.07254 -0.07158 -2.17413 D89 2.15173 0.00021 0.00000 -0.06937 -0.06928 2.08245 D90 2.23477 -0.00036 0.00000 -0.07534 -0.07696 2.15781 D91 0.06854 -0.00006 0.00000 -0.06853 -0.06907 -0.00053 D92 -1.96036 -0.00008 0.00000 -0.06536 -0.06677 -2.02713 D93 -2.02357 -0.00003 0.00000 -0.07522 -0.07535 -2.09891 D94 2.09339 0.00027 0.00000 -0.06840 -0.06746 2.02594 D95 0.06449 0.00025 0.00000 -0.06523 -0.06516 -0.00067 D96 -0.26970 0.00006 0.00000 -0.10377 -0.10570 -0.37540 D97 1.93019 -0.00036 0.00000 -0.11314 -0.11739 1.81280 D98 -2.29281 -0.00029 0.00000 -0.11460 -0.11758 -2.41039 Item Value Threshold Converged? Maximum Force 0.005424 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.299637 0.001800 NO RMS Displacement 0.064900 0.001200 NO Predicted change in Energy=-1.942359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.031099 0.012715 0.329450 2 6 0 0.245398 0.738669 -1.019600 3 1 0 -0.099342 1.396856 -1.820274 4 6 0 0.272360 -0.673924 -1.069120 5 1 0 -0.062834 -1.287879 -1.907382 6 6 0 1.402631 -1.120614 -0.224515 7 6 0 1.351790 1.161200 -0.125429 8 8 0 1.883540 -2.204952 0.065007 9 8 0 1.766966 2.233857 0.286726 10 6 0 -1.342666 -1.394065 0.179814 11 6 0 -2.306087 -0.763840 -0.616900 12 6 0 -2.351292 0.633918 -0.621371 13 6 0 -1.447253 1.319190 0.184202 14 1 0 -1.137554 -2.469536 0.063388 15 1 0 -2.879433 -1.338924 -1.357844 16 1 0 -2.988939 1.172630 -1.336526 17 1 0 -1.325141 2.411270 0.080877 18 6 0 -0.972293 -0.801421 1.486082 19 1 0 0.051132 -1.140712 1.800367 20 1 0 -1.689004 -1.215458 2.249074 21 6 0 -1.038290 0.722063 1.506842 22 1 0 -0.044976 1.136637 1.832791 23 1 0 -1.789367 1.053239 2.281138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352801 0.000000 3 H 3.328054 1.092308 0.000000 4 C 2.349603 1.413718 2.233949 0.000000 5 H 3.328591 2.233844 2.686396 1.091778 0.000000 6 C 1.409356 2.329867 3.337668 1.480001 2.237769 7 C 1.409749 1.483973 2.243618 2.328820 3.342829 8 O 2.238247 3.539037 4.523176 2.495233 2.918855 9 O 2.237200 2.501449 2.936517 3.539401 4.534855 10 C 3.658376 2.917036 3.651773 2.164890 2.450639 11 C 4.506640 2.988274 3.314580 2.619347 2.640482 12 C 4.527174 2.629137 2.662840 2.965549 3.253331 13 C 3.718455 2.156667 2.416779 2.915543 3.617754 14 H 4.033947 3.657595 4.424370 2.548461 2.536783 15 H 5.365372 3.767675 3.927753 3.234098 2.870162 16 H 5.414948 3.278674 2.938377 3.757305 3.865497 17 H 4.132699 2.544649 2.479111 3.659635 4.385236 18 C 3.319786 3.183252 4.065274 2.845079 3.546739 19 H 2.722914 3.394411 4.423905 2.915611 3.712418 20 H 4.362629 4.271388 5.090266 3.892379 4.463832 21 C 3.363120 2.833909 3.522310 3.209698 4.080233 22 H 2.798807 2.894621 3.662725 3.435101 4.457296 23 H 4.414491 3.890256 4.449251 4.296282 5.099554 6 7 8 9 10 6 C 0.000000 7 C 2.284529 0.000000 8 O 1.221018 3.413209 0.000000 9 O 3.412709 1.221817 4.445871 0.000000 10 C 2.788353 3.725942 3.328531 4.779442 0.000000 11 C 3.746445 4.162618 4.482719 5.137363 1.400042 12 C 4.162669 3.773169 5.144326 4.510487 2.402486 13 C 3.773795 2.820545 4.850563 3.343401 2.715274 14 H 2.890506 4.406215 3.032658 5.532452 1.101028 15 H 4.434882 5.066825 5.045832 6.087562 2.174646 16 H 5.077541 4.506530 6.092077 5.136126 3.405499 17 H 4.473054 2.961621 5.621867 3.104026 3.806662 18 C 2.944196 3.442413 3.484987 4.260858 1.481465 19 H 2.434564 3.270963 2.738941 4.077121 2.152452 20 H 3.960536 4.531357 4.302594 5.262349 2.105632 21 C 3.514420 2.927393 4.379885 3.412282 2.516276 22 H 3.379831 2.405449 4.243872 2.622469 3.289496 23 H 4.603562 3.958546 5.386769 4.244884 3.256440 11 12 13 14 15 11 C 0.000000 12 C 1.398496 0.000000 13 C 2.391312 1.391342 0.000000 14 H 2.176616 3.401982 3.803282 0.000000 15 H 1.099293 2.171044 3.390371 2.516411 0.000000 16 H 2.175790 1.099204 2.170458 4.318883 2.514031 17 H 3.395655 2.169129 1.103733 4.884441 4.306936 18 C 2.490573 2.898826 2.533272 2.198631 3.466123 19 H 3.397307 3.845226 3.302766 2.489145 4.312980 20 H 2.966236 3.478257 3.278198 2.579541 3.800292 21 C 2.885394 2.502205 1.507709 3.504243 3.980440 22 H 3.837372 3.405103 2.171992 4.162811 4.933832 23 H 3.459393 2.985992 2.141240 4.213457 4.489196 16 17 18 19 20 16 H 0.000000 17 H 2.512267 0.000000 18 C 3.991347 3.524271 0.000000 19 H 4.943043 4.179396 1.123073 0.000000 20 H 4.499925 4.241065 1.125726 1.798610 0.000000 21 C 3.477467 2.229143 1.525054 2.177827 2.174472 22 H 4.325827 2.516489 2.176279 2.279607 2.899737 23 H 3.813229 2.626957 2.177036 2.903790 2.271143 21 22 23 21 C 0.000000 22 H 1.124628 0.000000 23 H 1.128418 1.803017 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 8 0 -2.071003 -0.034914 0.260323 2 6 0 -0.279268 -0.695330 -1.114162 3 1 0 0.068895 -1.313645 -1.944586 4 6 0 -0.304944 0.718014 -1.094214 5 1 0 0.034796 1.372158 -1.899604 6 6 0 -1.438999 1.123694 -0.234129 7 6 0 -1.390328 -1.160279 -0.247245 8 8 0 -1.920515 2.192936 0.106087 9 8 0 -1.808305 -2.251517 0.109592 10 6 0 1.304491 1.374226 0.196464 11 6 0 2.271329 0.783039 -0.625632 12 6 0 2.315522 -0.612848 -0.698685 13 6 0 1.407051 -1.336057 0.067789 14 1 0 1.100746 2.454324 0.132129 15 1 0 2.848713 1.393336 -1.334581 16 1 0 2.956258 -1.116329 -1.436395 17 1 0 1.284639 -2.421608 -0.089761 18 6 0 0.927302 0.718365 1.470165 19 1 0 -0.097395 1.042776 1.795810 20 1 0 1.640582 1.093643 2.256076 21 6 0 0.992072 -0.804358 1.416223 22 1 0 -0.003129 -1.233502 1.716553 23 1 0 1.739111 -1.173980 2.176907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150709 0.8895724 0.6804256 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 470.9929229484 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 -0.028053 -0.000498 -0.028684 Ang= -4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497480145595E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 8 0.002860637 0.000232215 0.003419561 2 6 -0.004402988 0.000539601 -0.000754818 3 1 -0.000187452 0.000167799 -0.000528905 4 6 -0.005567574 0.000144749 -0.001015466 5 1 -0.001062242 -0.000303755 -0.000438808 6 6 0.004169873 -0.000582035 0.000833531 7 6 0.002104160 0.001400019 0.001886272 8 8 0.000262835 0.000994264 0.000918080 9 8 0.000137367 -0.002556282 -0.001209207 10 6 -0.002025117 0.002020174 -0.009433520 11 6 0.002720392 0.002371648 -0.001182822 12 6 -0.004868585 -0.007743004 0.000573672 13 6 0.009032354 -0.002209194 0.012417826 14 1 -0.000456959 -0.001168368 -0.000284091 15 1 -0.000814866 -0.000154777 0.000604862 16 1 0.000507801 -0.000458591 -0.000880160 17 1 0.000137337 -0.001459364 0.001754653 18 6 -0.000049313 0.005139355 0.004464669 19 1 0.000824281 -0.000468572 -0.000259335 20 1 -0.000267751 0.000399908 0.001076734 21 6 -0.002892065 0.003497696 -0.008471728 22 1 -0.001214801 0.000702666 -0.000811615 23 1 0.001052677 -0.000506150 -0.002679387 ------------------------------------------------------------------- Cartesian Forces: Max 0.012417826 RMS 0.003207649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011686695 RMS 0.001511331 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 39 40 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07995 0.00068 0.00232 0.00408 0.00487 Eigenvalues --- 0.00913 0.01149 0.01595 0.01855 0.02222 Eigenvalues --- 0.02348 0.02671 0.02956 0.03068 0.03477 Eigenvalues --- 0.03589 0.03656 0.03730 0.04697 0.05172 Eigenvalues --- 0.05387 0.06680 0.06806 0.06880 0.07352 Eigenvalues --- 0.07476 0.07956 0.08529 0.09445 0.09770 Eigenvalues --- 0.10206 0.11744 0.12183 0.14512 0.15690 Eigenvalues --- 0.16164 0.18572 0.18967 0.19252 0.21363 Eigenvalues --- 0.24793 0.27609 0.28693 0.30586 0.32721 Eigenvalues --- 0.33209 0.35339 0.35704 0.35868 0.35891 Eigenvalues --- 0.36071 0.36317 0.36859 0.36997 0.37679 Eigenvalues --- 0.38892 0.46865 0.47182 0.54965 0.56797 Eigenvalues --- 0.65064 1.01883 1.033801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D71 D8 1 0.50433 0.49767 0.17112 0.14830 -0.14385 D6 R17 D78 D80 D55 1 0.14362 0.14290 -0.14126 -0.13278 -0.12950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04130 -0.00204 -0.00377 -0.07995 2 R2 0.04295 -0.00402 -0.00003 0.00068 3 R3 -0.00303 -0.00428 0.00050 0.00232 4 R4 0.02792 -0.10464 0.00041 0.00408 5 R5 0.01059 -0.01964 0.00015 0.00487 6 R6 -0.34580 0.49767 -0.00012 0.00913 7 R7 -0.00289 -0.00506 -0.00005 0.01149 8 R8 0.00865 -0.02225 -0.00006 0.01595 9 R9 -0.38746 0.50433 0.00032 0.01855 10 R10 -0.00237 -0.00550 0.00083 0.02222 11 R11 -0.00440 -0.00345 0.00017 0.02348 12 R12 0.27653 0.05601 -0.00043 0.02671 13 R13 0.27411 0.04114 0.00036 0.02956 14 R14 0.04269 -0.08433 -0.00083 0.03068 15 R15 -0.00565 -0.00270 -0.00047 0.03477 16 R16 0.01782 -0.01452 -0.00041 0.03589 17 R17 -0.22809 0.14290 -0.00004 0.03656 18 R18 -0.00745 0.00709 0.00082 0.03730 19 R19 0.04951 -0.08063 -0.00039 0.04697 20 R20 -0.00743 0.00888 0.00016 0.05172 21 R21 -0.00637 -0.00066 0.00014 0.05387 22 R22 0.01226 0.00466 -0.00120 0.06680 23 R23 -0.01331 0.00457 0.00027 0.06806 24 R24 -0.01179 0.01243 0.00010 0.06880 25 R25 -0.15071 0.07652 -0.00051 0.07352 26 R26 -0.01629 0.00898 -0.00028 0.07476 27 R27 -0.01250 0.01669 -0.00035 0.07956 28 A1 0.04785 -0.01066 -0.00059 0.08529 29 A2 0.02125 0.05454 -0.00055 0.09445 30 A3 -0.10722 0.00465 -0.00137 0.09770 31 A4 0.01257 -0.10089 0.00059 0.10206 32 A5 0.01792 0.01968 -0.00003 0.11744 33 A6 0.03917 -0.00863 0.00063 0.12183 34 A7 0.07270 -0.03738 0.00162 0.14512 35 A8 0.01556 0.05135 -0.00008 0.15690 36 A9 0.02299 0.01589 0.00065 0.16164 37 A10 0.01117 0.00483 -0.00081 0.18572 38 A11 -0.10404 0.00306 -0.00050 0.18967 39 A12 0.02804 -0.09676 -0.00067 0.19252 40 A13 0.08145 -0.04098 0.00110 0.21363 41 A14 -0.04534 -0.01095 -0.01074 0.24793 42 A15 0.05844 -0.01061 -0.00054 0.27609 43 A16 -0.01228 0.02179 -0.01012 0.28693 44 A17 -0.04272 -0.01434 0.00214 0.30586 45 A18 0.05513 -0.00825 0.00213 0.32721 46 A19 -0.01322 0.02265 -0.00167 0.33209 47 A20 -0.07228 0.06717 -0.00119 0.35339 48 A21 -0.06093 0.05216 0.00181 0.35704 49 A22 0.04180 -0.07611 -0.00045 0.35868 50 A23 0.03467 -0.02175 -0.00048 0.35891 51 A24 0.02238 -0.04867 -0.00064 0.36071 52 A25 0.04529 0.02686 -0.00313 0.36317 53 A26 -0.11606 0.02688 0.00408 0.36859 54 A27 0.03183 0.00461 0.00231 0.36997 55 A28 0.03770 0.03048 0.00252 0.37679 56 A29 -0.01414 -0.00065 -0.00242 0.38892 57 A30 -0.02008 -0.02976 0.00883 0.46865 58 A31 0.04255 0.02054 0.00056 0.47182 59 A32 -0.02367 -0.02675 -0.00358 0.54965 60 A33 -0.01748 0.00368 0.00050 0.56797 61 A34 0.02470 -0.07343 0.00110 0.65064 62 A35 0.06550 -0.04602 -0.00140 1.01883 63 A36 0.01072 -0.05222 -0.00200 1.03380 64 A37 0.04486 0.02902 0.000001000.00000 65 A38 -0.11784 0.02793 0.000001000.00000 66 A39 0.03285 0.01152 0.000001000.00000 67 A40 0.00209 0.01020 0.000001000.00000 68 A41 -0.00400 -0.02268 0.000001000.00000 69 A42 0.02881 0.01987 0.000001000.00000 70 A43 0.00770 -0.00884 0.000001000.00000 71 A44 -0.03557 -0.00396 0.000001000.00000 72 A45 0.00076 0.00300 0.000001000.00000 73 A46 -0.07406 0.02117 0.000001000.00000 74 A47 0.02552 0.02310 0.000001000.00000 75 A48 0.00320 0.00178 0.000001000.00000 76 A49 -0.00171 -0.02072 0.000001000.00000 77 A50 -0.03088 0.00292 0.000001000.00000 78 A51 0.00029 -0.00691 0.000001000.00000 79 A52 0.00282 -0.00223 0.000001000.00000 80 A53 -0.08449 0.04258 0.000001000.00000 81 D1 -0.14091 0.05953 0.000001000.00000 82 D2 -0.07938 0.07653 0.000001000.00000 83 D3 0.14406 -0.06385 0.000001000.00000 84 D4 0.08333 -0.05941 0.000001000.00000 85 D5 -0.00041 0.00733 0.000001000.00000 86 D6 -0.16016 0.14362 0.000001000.00000 87 D7 -0.05506 0.10599 0.000001000.00000 88 D8 0.16425 -0.14385 0.000001000.00000 89 D9 0.00450 -0.00756 0.000001000.00000 90 D10 0.10960 -0.04519 0.000001000.00000 91 D11 0.05850 -0.10646 0.000001000.00000 92 D12 -0.10126 0.02983 0.000001000.00000 93 D13 0.00384 -0.00780 0.000001000.00000 94 D14 0.01947 -0.11501 0.000001000.00000 95 D15 0.09585 -0.12026 0.000001000.00000 96 D16 -0.09162 0.04408 0.000001000.00000 97 D17 -0.01523 0.03883 0.000001000.00000 98 D18 -0.01425 0.02587 0.000001000.00000 99 D19 0.06213 0.02063 0.000001000.00000 100 D20 0.09681 0.02057 0.000001000.00000 101 D21 0.03740 0.01092 0.000001000.00000 102 D22 -0.01684 0.02366 0.000001000.00000 103 D23 0.05926 0.00444 0.000001000.00000 104 D24 -0.00014 -0.00521 0.000001000.00000 105 D25 -0.05438 0.00753 0.000001000.00000 106 D26 -0.00252 0.00095 0.000001000.00000 107 D27 -0.06192 -0.00870 0.000001000.00000 108 D28 -0.11616 0.00404 0.000001000.00000 109 D29 0.08319 -0.03160 0.000001000.00000 110 D30 0.00503 -0.05267 0.000001000.00000 111 D31 -0.02685 0.11250 0.000001000.00000 112 D32 -0.10501 0.09143 0.000001000.00000 113 D33 0.03340 -0.02528 0.000001000.00000 114 D34 -0.04476 -0.04635 0.000001000.00000 115 D35 -0.06573 0.00939 0.000001000.00000 116 D36 -0.00867 0.02128 0.000001000.00000 117 D37 0.04012 0.00789 0.000001000.00000 118 D38 -0.09748 -0.00713 0.000001000.00000 119 D39 -0.04042 0.00476 0.000001000.00000 120 D40 0.00838 -0.00863 0.000001000.00000 121 D41 -0.00620 0.01198 0.000001000.00000 122 D42 0.05086 0.02387 0.000001000.00000 123 D43 0.09965 0.01048 0.000001000.00000 124 D44 -0.03062 0.00196 0.000001000.00000 125 D45 0.05137 0.02426 0.000001000.00000 126 D46 0.02988 -0.01529 0.000001000.00000 127 D47 -0.05140 -0.00977 0.000001000.00000 128 D48 0.06265 0.00824 0.000001000.00000 129 D49 -0.05983 0.00345 0.000001000.00000 130 D50 0.04462 -0.02948 0.000001000.00000 131 D51 0.06213 -0.03245 0.000001000.00000 132 D52 -0.02725 0.03824 0.000001000.00000 133 D53 -0.00973 0.03528 0.000001000.00000 134 D54 0.07510 -0.12653 0.000001000.00000 135 D55 0.09262 -0.12950 0.000001000.00000 136 D56 -0.01163 -0.00557 0.000001000.00000 137 D57 -0.01961 0.01241 0.000001000.00000 138 D58 -0.03548 0.01209 0.000001000.00000 139 D59 -0.04198 0.10635 0.000001000.00000 140 D60 -0.04995 0.12433 0.000001000.00000 141 D61 -0.06583 0.12401 0.000001000.00000 142 D62 0.05075 -0.05588 0.000001000.00000 143 D63 0.04277 -0.03790 0.000001000.00000 144 D64 0.02690 -0.03822 0.000001000.00000 145 D65 0.00237 -0.01131 0.000001000.00000 146 D66 0.01247 -0.03159 0.000001000.00000 147 D67 -0.01578 -0.01175 0.000001000.00000 148 D68 -0.00569 -0.03203 0.000001000.00000 149 D69 -0.07373 0.04965 0.000001000.00000 150 D70 0.02509 -0.04389 0.000001000.00000 151 D71 -0.07883 0.14830 0.000001000.00000 152 D72 -0.08334 0.07247 0.000001000.00000 153 D73 0.01549 -0.02107 0.000001000.00000 154 D74 -0.08844 0.17112 0.000001000.00000 155 D75 0.06263 -0.03115 0.000001000.00000 156 D76 0.04317 -0.00923 0.000001000.00000 157 D77 0.04728 -0.02267 0.000001000.00000 158 D78 0.06678 -0.14126 0.000001000.00000 159 D79 0.04731 -0.11935 0.000001000.00000 160 D80 0.05142 -0.13278 0.000001000.00000 161 D81 -0.02853 0.04730 0.000001000.00000 162 D82 -0.04800 0.06921 0.000001000.00000 163 D83 -0.04389 0.05578 0.000001000.00000 164 D84 -0.06951 0.05745 0.000001000.00000 165 D85 -0.06887 0.03084 0.000001000.00000 166 D86 -0.08217 0.02737 0.000001000.00000 167 D87 -0.00052 0.00709 0.000001000.00000 168 D88 0.00040 -0.01388 0.000001000.00000 169 D89 0.01428 -0.00893 0.000001000.00000 170 D90 -0.00422 0.03207 0.000001000.00000 171 D91 -0.00330 0.01110 0.000001000.00000 172 D92 0.01058 0.01605 0.000001000.00000 173 D93 -0.01464 0.02091 0.000001000.00000 174 D94 -0.01373 -0.00006 0.000001000.00000 175 D95 0.00016 0.00488 0.000001000.00000 176 D96 0.04795 -0.05824 0.000001000.00000 177 D97 0.06089 -0.02549 0.000001000.00000 178 D98 0.04675 -0.03337 0.000001000.00000 RFO step: Lambda0=1.774439978D-04 Lambda=-1.48232989D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01390700 RMS(Int)= 0.00011207 Iteration 2 RMS(Cart)= 0.00011084 RMS(Int)= 0.00004518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66330 0.00125 0.00000 0.00115 0.00112 2.66441 R2 2.66404 0.00074 0.00000 0.00013 0.00013 2.66416 R3 2.06416 0.00055 0.00000 0.00078 0.00078 2.06494 R4 2.67154 -0.00076 0.00000 -0.00639 -0.00643 2.66511 R5 2.80430 0.00322 0.00000 0.00711 0.00714 2.81144 R6 4.07551 -0.00101 0.00000 0.02442 0.02448 4.09999 R7 2.06316 0.00083 0.00000 0.00174 0.00174 2.06490 R8 2.79680 0.00611 0.00000 0.01532 0.01530 2.81209 R9 4.09105 -0.00280 0.00000 0.01751 0.01744 4.10849 R10 2.30739 -0.00085 0.00000 -0.00123 -0.00125 2.30614 R11 2.30890 -0.00228 0.00000 -0.00259 -0.00262 2.30628 R12 5.17585 0.00048 0.00000 0.00727 0.00731 5.18316 R13 4.95575 -0.00093 0.00000 0.08427 0.08425 5.04000 R14 2.64570 -0.00335 0.00000 -0.01006 -0.01009 2.63560 R15 2.08064 0.00109 0.00000 0.00260 0.00260 2.08324 R16 2.79956 0.00516 0.00000 0.01925 0.01926 2.81882 R17 2.64277 -0.00481 0.00000 -0.00297 -0.00293 2.63985 R18 2.07736 0.00010 0.00000 0.00109 0.00109 2.07846 R19 2.62926 0.00592 0.00000 0.01000 0.01007 2.63932 R20 2.07720 0.00005 0.00000 0.00061 0.00061 2.07781 R21 2.08575 -0.00159 0.00000 -0.00453 -0.00453 2.08122 R22 2.84916 -0.01169 0.00000 -0.04165 -0.04167 2.80749 R23 2.12230 0.00141 0.00000 0.00243 0.00245 2.12475 R24 2.12731 0.00075 0.00000 0.00248 0.00248 2.12979 R25 2.88193 -0.00259 0.00000 -0.00370 -0.00368 2.87826 R26 2.12524 -0.00090 0.00000 -0.00194 -0.00195 2.12329 R27 2.13240 -0.00269 0.00000 -0.00547 -0.00547 2.12694 A1 1.88958 -0.00202 0.00000 -0.00704 -0.00708 1.88250 A2 2.19251 -0.00035 0.00000 0.00410 0.00410 2.19661 A3 2.10066 -0.00017 0.00000 0.00089 0.00085 2.10151 A4 1.57005 0.00131 0.00000 -0.00603 -0.00599 1.56406 A5 1.86648 0.00031 0.00000 0.00095 0.00092 1.86739 A6 1.87914 -0.00072 0.00000 0.00012 -0.00002 1.87912 A7 1.74384 -0.00035 0.00000 -0.00541 -0.00529 1.73854 A8 2.19313 0.00070 0.00000 0.00636 0.00624 2.19937 A9 1.87146 -0.00163 0.00000 -0.00473 -0.00471 1.86675 A10 1.87334 0.00015 0.00000 -0.00113 -0.00121 1.87213 A11 2.09776 0.00103 0.00000 0.00302 0.00309 2.10084 A12 1.59765 -0.00131 0.00000 -0.02209 -0.02200 1.57564 A13 1.71136 0.00130 0.00000 0.01790 0.01790 1.72926 A14 1.89881 0.00156 0.00000 0.00523 0.00521 1.90402 A15 2.03230 -0.00187 0.00000 -0.00681 -0.00677 2.02554 A16 2.35200 0.00031 0.00000 0.00159 0.00157 2.35357 A17 1.89834 0.00178 0.00000 0.00568 0.00567 1.90401 A18 2.02933 -0.00120 0.00000 -0.00394 -0.00400 2.02533 A19 2.35544 -0.00059 0.00000 -0.00164 -0.00161 2.35383 A20 1.09468 -0.00068 0.00000 -0.00366 -0.00370 1.09098 A21 1.15576 -0.00068 0.00000 -0.01037 -0.01041 1.14535 A22 1.60613 0.00141 0.00000 0.00086 0.00082 1.60694 A23 1.69607 0.00003 0.00000 0.00533 0.00536 1.70143 A24 1.76105 -0.00119 0.00000 -0.01249 -0.01247 1.74857 A25 2.10333 -0.00037 0.00000 -0.00062 -0.00060 2.10273 A26 2.08717 -0.00050 0.00000 0.00113 0.00109 2.08826 A27 2.02352 0.00074 0.00000 0.00189 0.00189 2.02541 A28 2.06459 -0.00111 0.00000 -0.00182 -0.00190 2.06269 A29 2.10247 0.00054 0.00000 0.00357 0.00357 2.10604 A30 2.09885 0.00071 0.00000 0.00059 0.00058 2.09942 A31 2.05942 0.00079 0.00000 0.00263 0.00261 2.06203 A32 2.10675 -0.00101 0.00000 -0.00575 -0.00585 2.10091 A33 2.10859 0.00014 0.00000 0.00042 0.00031 2.10890 A34 1.62503 -0.00089 0.00000 -0.00889 -0.00890 1.61613 A35 1.69839 -0.00012 0.00000 -0.00033 -0.00023 1.69816 A36 1.74180 0.00167 0.00000 0.00762 0.00756 1.74935 A37 2.10019 0.00081 0.00000 0.00743 0.00740 2.10759 A38 2.08186 0.00022 0.00000 0.00266 0.00270 2.08456 A39 2.03083 -0.00126 0.00000 -0.00916 -0.00917 2.02167 A40 1.93234 0.00048 0.00000 -0.00010 -0.00011 1.93223 A41 1.86640 0.00029 0.00000 0.00619 0.00619 1.87259 A42 1.98320 -0.00065 0.00000 -0.00144 -0.00144 1.98176 A43 1.85395 -0.00001 0.00000 -0.00281 -0.00280 1.85115 A44 1.91498 -0.00014 0.00000 -0.00145 -0.00145 1.91352 A45 1.90778 0.00008 0.00000 -0.00032 -0.00033 1.90745 A46 2.15285 0.00073 0.00000 0.01928 0.01926 2.17211 A47 1.97734 0.00099 0.00000 0.00580 0.00573 1.98307 A48 1.92605 0.00015 0.00000 0.00045 0.00037 1.92643 A49 1.88092 -0.00087 0.00000 -0.01363 -0.01358 1.86734 A50 1.91131 -0.00046 0.00000 0.00540 0.00545 1.91676 A51 1.90851 -0.00009 0.00000 -0.00077 -0.00076 1.90775 A52 1.85545 0.00022 0.00000 0.00221 0.00216 1.85761 A53 2.20635 0.00093 0.00000 -0.01465 -0.01465 2.19169 D1 -0.00058 -0.00038 0.00000 -0.01125 -0.01119 -0.01177 D2 3.12998 0.00001 0.00000 -0.01044 -0.01038 3.11960 D3 -0.00804 0.00067 0.00000 0.01245 0.01241 0.00437 D4 3.12243 0.00068 0.00000 0.01965 0.01958 -3.14118 D5 -0.01835 -0.00034 0.00000 0.00407 0.00403 -0.01432 D6 2.60860 0.00006 0.00000 0.01348 0.01351 2.62211 D7 -1.85066 0.00093 0.00000 0.03120 0.03120 -1.81946 D8 -2.64074 0.00008 0.00000 -0.00745 -0.00750 -2.64824 D9 -0.01379 0.00048 0.00000 0.00196 0.00198 -0.01181 D10 1.81014 0.00134 0.00000 0.01968 0.01967 1.82981 D11 1.78169 0.00064 0.00000 -0.00180 -0.00191 1.77978 D12 -1.87455 0.00104 0.00000 0.00761 0.00757 -1.86698 D13 -0.05062 0.00190 0.00000 0.02533 0.02526 -0.02536 D14 -2.64135 -0.00022 0.00000 -0.02073 -0.02076 -2.66211 D15 0.51434 -0.00023 0.00000 -0.02985 -0.02985 0.48449 D16 0.01385 -0.00069 0.00000 -0.00880 -0.00883 0.00502 D17 -3.11364 -0.00070 0.00000 -0.01792 -0.01792 -3.13156 D18 1.96937 -0.00151 0.00000 -0.01053 -0.01068 1.95869 D19 -1.15812 -0.00152 0.00000 -0.01965 -0.01977 -1.17789 D20 1.23116 0.00011 0.00000 -0.01612 -0.01613 1.21503 D21 -0.88282 -0.00053 0.00000 -0.02201 -0.02203 -0.90485 D22 -2.95017 0.00041 0.00000 -0.01420 -0.01422 -2.96439 D23 -0.99699 0.00014 0.00000 -0.01815 -0.01815 -1.01513 D24 -3.11097 -0.00050 0.00000 -0.02404 -0.02404 -3.13501 D25 1.10487 0.00044 0.00000 -0.01622 -0.01623 1.08864 D26 -2.94262 0.00017 0.00000 -0.01700 -0.01697 -2.95959 D27 1.22659 -0.00047 0.00000 -0.02289 -0.02287 1.20372 D28 -0.84076 0.00047 0.00000 -0.01507 -0.01506 -0.85582 D29 0.00932 -0.00007 0.00000 0.00566 0.00564 0.01495 D30 -3.11836 -0.00054 0.00000 0.00471 0.00467 -3.11369 D31 2.66986 0.00025 0.00000 0.01581 0.01577 2.68562 D32 -0.45782 -0.00022 0.00000 0.01486 0.01481 -0.44301 D33 -1.92859 -0.00030 0.00000 0.00124 0.00132 -1.92727 D34 1.22692 -0.00077 0.00000 0.00030 0.00036 1.22728 D35 1.07540 0.00047 0.00000 -0.01498 -0.01499 1.06041 D36 -3.09423 0.00034 0.00000 -0.01485 -0.01482 -3.10905 D37 -1.03048 0.00083 0.00000 -0.01442 -0.01441 -1.04490 D38 -1.16321 0.00022 0.00000 -0.01231 -0.01242 -1.17563 D39 0.95034 0.00009 0.00000 -0.01217 -0.01225 0.93809 D40 3.01409 0.00058 0.00000 -0.01175 -0.01184 3.00225 D41 3.01179 -0.00074 0.00000 -0.01346 -0.01344 2.99835 D42 -1.15785 -0.00087 0.00000 -0.01332 -0.01326 -1.17111 D43 0.90590 -0.00038 0.00000 -0.01290 -0.01286 0.89304 D44 1.49650 0.00028 0.00000 0.01164 0.01165 1.50815 D45 -1.65981 0.00080 0.00000 0.01272 0.01273 -1.64707 D46 -1.54683 -0.00180 0.00000 -0.00297 -0.00294 -1.54977 D47 1.57987 -0.00177 0.00000 0.00671 0.00667 1.58655 D48 0.93378 -0.00017 0.00000 -0.00751 -0.00759 0.92620 D49 -0.85696 -0.00006 0.00000 0.00422 0.00420 -0.85277 D50 -1.19014 -0.00037 0.00000 -0.01130 -0.01125 -1.20139 D51 1.75332 0.00051 0.00000 0.00196 0.00200 1.75531 D52 -2.92766 -0.00120 0.00000 -0.01797 -0.01793 -2.94559 D53 0.01580 -0.00032 0.00000 -0.00471 -0.00468 0.01112 D54 0.62061 -0.00100 0.00000 -0.02511 -0.02509 0.59552 D55 -2.71912 -0.00013 0.00000 -0.01185 -0.01184 -2.73096 D56 -1.01479 0.00040 0.00000 0.01254 0.01253 -1.00226 D57 -3.02721 -0.00001 0.00000 0.01245 0.01243 -3.01479 D58 1.14942 0.00009 0.00000 0.00946 0.00945 1.15887 D59 -2.73687 -0.00042 0.00000 0.01874 0.01878 -2.71808 D60 1.53390 -0.00082 0.00000 0.01864 0.01868 1.55258 D61 -0.57265 -0.00072 0.00000 0.01566 0.01570 -0.55695 D62 0.79340 0.00001 0.00000 0.01247 0.01249 0.80589 D63 -1.21902 -0.00039 0.00000 0.01238 0.01239 -1.20664 D64 2.95761 -0.00029 0.00000 0.00939 0.00941 2.96702 D65 -0.01696 0.00029 0.00000 0.01448 0.01447 -0.00249 D66 2.98664 -0.00026 0.00000 -0.00751 -0.00749 2.97916 D67 -2.96085 -0.00056 0.00000 0.00090 0.00092 -2.95993 D68 0.04276 -0.00111 0.00000 -0.02109 -0.02104 0.02172 D69 1.20173 0.00014 0.00000 -0.00392 -0.00398 1.19775 D70 2.95291 -0.00041 0.00000 -0.00848 -0.00850 2.94441 D71 -0.59686 -0.00133 0.00000 -0.00803 -0.00801 -0.60487 D72 -1.80173 0.00079 0.00000 0.01860 0.01859 -1.78314 D73 -0.05054 0.00024 0.00000 0.01405 0.01407 -0.03648 D74 2.68287 -0.00068 0.00000 0.01449 0.01456 2.69743 D75 -1.14026 -0.00018 0.00000 0.00596 0.00599 -1.13427 D76 1.00998 0.00006 0.00000 0.01757 0.01763 1.02761 D77 3.02906 -0.00009 0.00000 0.01273 0.01277 3.04183 D78 0.59113 -0.00017 0.00000 0.00074 0.00075 0.59188 D79 2.74137 0.00007 0.00000 0.01235 0.01239 2.75376 D80 -1.52274 -0.00007 0.00000 0.00752 0.00753 -1.51521 D81 -2.94280 -0.00059 0.00000 0.00484 0.00486 -2.93795 D82 -0.79256 -0.00035 0.00000 0.01645 0.01650 -0.77607 D83 1.22651 -0.00049 0.00000 0.01162 0.01164 1.23816 D84 0.32152 -0.00018 0.00000 0.00779 0.00779 0.32931 D85 2.34170 0.00041 0.00000 0.01349 0.01348 2.35519 D86 -1.88127 0.00042 0.00000 0.01078 0.01077 -1.87050 D87 -0.01579 -0.00009 0.00000 -0.00691 -0.00693 -0.02272 D88 -2.17413 -0.00065 0.00000 -0.01570 -0.01572 -2.18985 D89 2.08245 -0.00061 0.00000 -0.02097 -0.02098 2.06148 D90 2.15781 -0.00005 0.00000 -0.00923 -0.00925 2.14856 D91 -0.00053 -0.00061 0.00000 -0.01801 -0.01804 -0.01856 D92 -2.02713 -0.00057 0.00000 -0.02329 -0.02330 -2.05043 D93 -2.09891 -0.00009 0.00000 -0.01362 -0.01363 -2.11254 D94 2.02594 -0.00065 0.00000 -0.02240 -0.02241 2.00353 D95 -0.00067 -0.00061 0.00000 -0.02768 -0.02767 -0.02834 D96 -0.37540 -0.00101 0.00000 -0.01805 -0.01798 -0.39338 D97 1.81280 0.00004 0.00000 -0.00653 -0.00649 1.80631 D98 -2.41039 -0.00018 0.00000 -0.00339 -0.00332 -2.41370 Item Value Threshold Converged? Maximum Force 0.011687 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.066912 0.001800 NO RMS Displacement 0.013911 0.001200 NO Predicted change in Energy=-6.756037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.043886 0.025199 0.333117 2 6 0 0.245604 0.730091 -1.024221 3 1 0 -0.115403 1.386071 -1.820084 4 6 0 0.277160 -0.679255 -1.065937 5 1 0 -0.066057 -1.305400 -1.893060 6 6 0 1.420597 -1.113048 -0.218115 7 6 0 1.358883 1.163896 -0.137755 8 8 0 1.914111 -2.189703 0.076035 9 8 0 1.779749 2.241368 0.251318 10 6 0 -1.359555 -1.398230 0.171414 11 6 0 -2.309528 -0.760214 -0.625881 12 6 0 -2.353037 0.635976 -0.610919 13 6 0 -1.444469 1.314739 0.204230 14 1 0 -1.164928 -2.476985 0.054365 15 1 0 -2.884471 -1.325129 -1.374233 16 1 0 -2.977827 1.180506 -1.333474 17 1 0 -1.312296 2.404428 0.114532 18 6 0 -0.978602 -0.802650 1.484881 19 1 0 0.048862 -1.140819 1.791754 20 1 0 -1.686815 -1.215886 2.258111 21 6 0 -1.043911 0.718925 1.504900 22 1 0 -0.056795 1.138289 1.839865 23 1 0 -1.804713 1.048748 2.265955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360732 0.000000 3 H 3.339277 1.092719 0.000000 4 C 2.361128 1.410317 2.233477 0.000000 5 H 3.343384 2.235002 2.692912 1.092697 0.000000 6 C 1.409947 2.329716 3.342334 1.488095 2.247795 7 C 1.409815 1.487750 2.247913 2.329990 3.347980 8 O 2.233545 3.538315 4.527732 2.503030 2.929231 9 O 2.233353 2.502910 2.934934 3.538782 4.537061 10 C 3.692655 2.921614 3.642295 2.174120 2.437992 11 C 4.526452 2.984692 3.293456 2.625102 2.633653 12 C 4.538412 2.632986 2.651741 2.975704 3.262377 13 C 3.721310 2.169620 2.422675 2.924610 3.628191 14 H 4.078616 3.665826 4.420211 2.562523 2.524399 15 H 5.387683 3.760825 3.900914 3.241621 2.865837 16 H 5.415705 3.269407 2.910760 3.758354 3.869272 17 H 4.119766 2.554842 2.492458 3.664558 4.398450 18 C 3.338761 3.184897 4.056897 2.845845 3.534965 19 H 2.732643 3.386550 4.411069 2.903714 3.690277 20 H 4.377673 4.277238 5.086373 3.898007 4.457251 21 C 3.374732 2.838912 3.516067 3.210815 4.074336 22 H 2.814626 2.908790 3.668795 3.443643 4.461662 23 H 4.426650 3.889807 4.434329 4.292050 5.085503 6 7 8 9 10 6 C 0.000000 7 C 2.279197 0.000000 8 O 1.220355 3.405966 0.000000 9 O 3.406092 1.220431 4.436571 0.000000 10 C 2.821756 3.748330 3.369335 4.807108 0.000000 11 C 3.768899 4.171056 4.513896 5.147928 1.394702 12 C 4.177762 3.779013 5.163809 4.516709 2.395213 13 C 3.779038 2.828161 4.855678 3.355062 2.714496 14 H 2.935900 4.434247 3.092488 5.565318 1.102403 15 H 4.462644 5.072492 5.086959 6.092394 2.172495 16 H 5.084344 4.498564 6.105414 5.125576 3.396082 17 H 4.466766 2.955972 5.614021 3.099362 3.803377 18 C 2.958496 3.458915 3.503791 4.289082 1.491655 19 H 2.433516 3.278852 2.742809 4.099769 2.162266 20 H 3.974705 4.547506 4.321625 5.291208 2.120059 21 C 3.521180 2.944441 4.387672 3.444177 2.521936 22 H 3.389173 2.432238 4.251012 2.667050 3.303761 23 H 4.609403 3.974849 5.395643 4.281293 3.251610 11 12 13 14 15 11 C 0.000000 12 C 1.396948 0.000000 13 C 2.396423 1.396669 0.000000 14 H 2.172590 3.397754 3.804967 0.000000 15 H 1.099872 2.170484 3.396182 2.514854 0.000000 16 H 2.171107 1.099528 2.175716 4.311605 2.507705 17 H 3.399653 2.176429 1.101334 4.884008 4.312511 18 C 2.495693 2.889826 2.518022 2.210089 3.475608 19 H 3.398797 3.833921 3.283296 2.505423 4.319939 20 H 2.985434 3.479163 3.268213 2.592148 3.826255 21 C 2.886151 2.489454 1.485659 3.511772 3.981862 22 H 3.841748 3.395790 2.152225 4.181648 4.939089 23 H 3.448174 2.957608 2.109796 4.210850 4.477962 16 17 18 19 20 16 H 0.000000 17 H 2.523629 0.000000 18 C 3.984085 3.503507 0.000000 19 H 4.931171 4.151458 1.124371 0.000000 20 H 4.506538 4.223963 1.127037 1.798804 0.000000 21 C 3.465466 2.201380 1.523108 2.176025 2.173510 22 H 4.313269 2.481162 2.177840 2.282064 2.893792 23 H 3.788067 2.590167 2.172605 2.907716 2.267714 21 22 23 21 C 0.000000 22 H 1.123594 0.000000 23 H 1.125526 1.801329 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 8 0 -2.078946 -0.033026 0.272523 2 6 0 -0.282955 -0.689657 -1.111785 3 1 0 0.075223 -1.312782 -1.934863 4 6 0 -0.305740 0.720343 -1.092432 5 1 0 0.042618 1.379579 -1.891207 6 6 0 -1.447786 1.124123 -0.228072 7 6 0 -1.400263 -1.154505 -0.246373 8 8 0 -1.935095 2.190081 0.111824 9 8 0 -1.828378 -2.245175 0.095109 10 6 0 1.333468 1.374812 0.177002 11 6 0 2.280715 0.766023 -0.645977 12 6 0 2.315575 -0.629749 -0.691472 13 6 0 1.401572 -1.337508 0.092338 14 1 0 1.145690 2.458819 0.106558 15 1 0 2.860293 1.359230 -1.368411 16 1 0 2.938107 -1.146351 -1.436145 17 1 0 1.262809 -2.421443 -0.044663 18 6 0 0.946812 0.725277 1.462939 19 1 0 -0.079017 1.056237 1.782864 20 1 0 1.656367 1.100199 2.254253 21 6 0 1.002689 -0.796116 1.417090 22 1 0 0.012486 -1.223431 1.732307 23 1 0 1.760261 -1.163340 2.164111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182508 0.8816183 0.6763929 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 470.5363564436 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001562 -0.001276 0.001721 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503052805453E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 8 -0.000780475 -0.000034235 -0.000022253 2 6 -0.000226387 -0.000213705 -0.000284174 3 1 -0.000167024 0.000067803 0.000176917 4 6 0.000668452 0.000153679 0.000737966 5 1 -0.000220604 0.000067056 0.000330243 6 6 0.000446873 0.000254608 -0.000445098 7 6 0.000188043 -0.000239878 0.000442626 8 8 -0.000163691 -0.000435481 0.000385079 9 8 0.000349981 0.000476860 -0.000191370 10 6 0.000485827 0.001236555 0.000674830 11 6 0.000885006 0.000218101 -0.000307287 12 6 0.000422966 0.001109565 0.001363257 13 6 -0.002122975 -0.001248149 -0.004071606 14 1 0.000069849 0.000291650 0.000279763 15 1 -0.000412823 0.000028111 0.000563649 16 1 0.000457680 0.000026831 -0.000141702 17 1 -0.000407426 0.000596929 -0.000363700 18 6 -0.000525683 -0.000384063 -0.000326503 19 1 -0.000167177 -0.000582330 -0.001048392 20 1 0.000139354 0.000460797 -0.000537653 21 6 0.000918435 -0.001961297 0.001830483 22 1 0.000287390 0.000309735 0.000102197 23 1 -0.000125589 -0.000199140 0.000852730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004071606 RMS 0.000813484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002670481 RMS 0.000381298 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 35 37 39 40 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07822 -0.00496 0.00108 0.00492 0.00735 Eigenvalues --- 0.00940 0.01228 0.01604 0.01768 0.02211 Eigenvalues --- 0.02333 0.02670 0.02924 0.03043 0.03473 Eigenvalues --- 0.03565 0.03646 0.03706 0.04703 0.05160 Eigenvalues --- 0.05392 0.06714 0.06804 0.06913 0.07390 Eigenvalues --- 0.07476 0.07933 0.08463 0.09388 0.09725 Eigenvalues --- 0.10248 0.11733 0.12236 0.14512 0.15693 Eigenvalues --- 0.16145 0.18540 0.18988 0.19202 0.21353 Eigenvalues --- 0.25666 0.27604 0.29063 0.30774 0.32881 Eigenvalues --- 0.33281 0.35350 0.35788 0.35873 0.35896 Eigenvalues --- 0.36076 0.36353 0.36866 0.37005 0.37906 Eigenvalues --- 0.38909 0.47096 0.47353 0.55010 0.56773 Eigenvalues --- 0.65103 1.01902 1.035081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D71 D6 1 0.50316 0.49883 0.17560 0.14861 0.14580 D8 D78 R17 D80 D55 1 -0.14508 -0.14199 0.14070 -0.13136 -0.13018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04131 -0.00214 -0.00001 -0.07822 2 R2 0.04271 -0.00366 0.00058 -0.00496 3 R3 -0.00313 -0.00443 -0.00014 0.00108 4 R4 0.02869 -0.10452 -0.00010 0.00492 5 R5 0.00904 -0.01890 0.00051 0.00735 6 R6 -0.34892 0.49883 -0.00032 0.00940 7 R7 -0.00312 -0.00547 -0.00046 0.01228 8 R8 0.00709 -0.02353 0.00027 0.01604 9 R9 -0.38903 0.50316 -0.00026 0.01768 10 R10 -0.00233 -0.00505 0.00047 0.02211 11 R11 -0.00380 -0.00306 -0.00021 0.02333 12 R12 0.27583 0.06105 -0.00015 0.02670 13 R13 0.26172 0.05384 0.00027 0.02924 14 R14 0.04449 -0.08612 -0.00026 0.03043 15 R15 -0.00599 -0.00335 -0.00004 0.03473 16 R16 0.01446 -0.01846 0.00012 0.03565 17 R17 -0.22812 0.14070 -0.00009 0.03646 18 R18 -0.00758 0.00655 0.00010 0.03706 19 R19 0.04726 -0.08332 -0.00015 0.04703 20 R20 -0.00748 0.00868 0.00004 0.05160 21 R21 -0.00571 0.00084 -0.00010 0.05392 22 R22 0.01920 0.01191 0.00029 0.06714 23 R23 -0.01382 0.00366 0.00014 0.06804 24 R24 -0.01209 0.01103 -0.00022 0.06913 25 R25 -0.15002 0.07261 0.00048 0.07390 26 R26 -0.01592 0.00992 0.00015 0.07476 27 R27 -0.01168 0.01794 -0.00022 0.07933 28 A1 0.04816 -0.00897 -0.00001 0.08463 29 A2 0.02136 0.05474 -0.00059 0.09388 30 A3 -0.10692 0.00471 -0.00016 0.09725 31 A4 0.01342 -0.10131 0.00061 0.10248 32 A5 0.01843 0.01898 0.00039 0.11733 33 A6 0.03883 -0.00958 0.00023 0.12236 34 A7 0.07307 -0.03861 0.00009 0.14512 35 A8 0.01600 0.04996 -0.00001 0.15693 36 A9 0.02252 0.01745 -0.00004 0.16145 37 A10 0.01145 0.00399 -0.00025 0.18540 38 A11 -0.10345 0.00128 0.00030 0.18988 39 A12 0.03034 -0.09621 0.00000 0.19202 40 A13 0.07980 -0.03968 -0.00021 0.21353 41 A14 -0.04612 -0.01213 -0.00277 0.25666 42 A15 0.05880 -0.00864 0.00009 0.27604 43 A16 -0.01193 0.02093 0.00139 0.29063 44 A17 -0.04425 -0.01492 -0.00089 0.30774 45 A18 0.05619 -0.00776 -0.00149 0.32881 46 A19 -0.01222 0.02272 -0.00056 0.33281 47 A20 -0.07130 0.06325 -0.00017 0.35350 48 A21 -0.05933 0.04603 -0.00135 0.35788 49 A22 0.04148 -0.07447 0.00042 0.35873 50 A23 0.03379 -0.02176 0.00045 0.35896 51 A24 0.02359 -0.04749 0.00024 0.36076 52 A25 0.04512 0.02664 0.00061 0.36353 53 A26 -0.11589 0.02776 -0.00009 0.36866 54 A27 0.03219 0.00188 -0.00026 0.37005 55 A28 0.03891 0.02999 0.00044 0.37906 56 A29 -0.01511 -0.00032 -0.00040 0.38909 57 A30 -0.02081 -0.02999 -0.00179 0.47096 58 A31 0.04214 0.01914 0.00119 0.47353 59 A32 -0.02260 -0.02616 -0.00116 0.55010 60 A33 -0.01746 0.00353 -0.00008 0.56773 61 A34 0.02520 -0.07062 -0.00022 0.65103 62 A35 0.06555 -0.04600 -0.00002 1.01902 63 A36 0.00982 -0.05414 0.00081 1.03508 64 A37 0.04426 0.02647 0.000001000.00000 65 A38 -0.11808 0.02856 0.000001000.00000 66 A39 0.03409 0.01265 0.000001000.00000 67 A40 0.00179 0.00844 0.000001000.00000 68 A41 -0.00505 -0.02301 0.000001000.00000 69 A42 0.02929 0.02008 0.000001000.00000 70 A43 0.00802 -0.00802 0.000001000.00000 71 A44 -0.03509 -0.00099 0.000001000.00000 72 A45 0.00060 0.00106 0.000001000.00000 73 A46 -0.07717 0.02556 0.000001000.00000 74 A47 0.02510 0.02077 0.000001000.00000 75 A48 0.00320 0.00154 0.000001000.00000 76 A49 0.00035 -0.01773 0.000001000.00000 77 A50 -0.03181 0.00483 0.000001000.00000 78 A51 0.00045 -0.00892 0.000001000.00000 79 A52 0.00235 -0.00274 0.000001000.00000 80 A53 -0.08233 0.04117 0.000001000.00000 81 D1 -0.13953 0.05310 0.000001000.00000 82 D2 -0.07838 0.06563 0.000001000.00000 83 D3 0.14252 -0.05850 0.000001000.00000 84 D4 0.08106 -0.05056 0.000001000.00000 85 D5 -0.00076 0.00985 0.000001000.00000 86 D6 -0.16177 0.14580 0.000001000.00000 87 D7 -0.05844 0.10999 0.000001000.00000 88 D8 0.16525 -0.14508 0.000001000.00000 89 D9 0.00425 -0.00913 0.000001000.00000 90 D10 0.10757 -0.04494 0.000001000.00000 91 D11 0.05914 -0.10561 0.000001000.00000 92 D12 -0.10187 0.03034 0.000001000.00000 93 D13 0.00145 -0.00546 0.000001000.00000 94 D14 0.02242 -0.12001 0.000001000.00000 95 D15 0.10013 -0.12995 0.000001000.00000 96 D16 -0.09068 0.04192 0.000001000.00000 97 D17 -0.01297 0.03198 0.000001000.00000 98 D18 -0.01369 0.02193 0.000001000.00000 99 D19 0.06402 0.01199 0.000001000.00000 100 D20 0.09908 0.01687 0.000001000.00000 101 D21 0.04098 0.00857 0.000001000.00000 102 D22 -0.01485 0.02094 0.000001000.00000 103 D23 0.06150 0.00053 0.000001000.00000 104 D24 0.00340 -0.00776 0.000001000.00000 105 D25 -0.05244 0.00461 0.000001000.00000 106 D26 -0.00042 -0.00150 0.000001000.00000 107 D27 -0.05852 -0.00980 0.000001000.00000 108 D28 -0.11435 0.00257 0.000001000.00000 109 D29 0.08270 -0.02667 0.000001000.00000 110 D30 0.00469 -0.04222 0.000001000.00000 111 D31 -0.02874 0.11660 0.000001000.00000 112 D32 -0.10675 0.10105 0.000001000.00000 113 D33 0.03265 -0.02061 0.000001000.00000 114 D34 -0.04536 -0.03616 0.000001000.00000 115 D35 -0.06353 0.00569 0.000001000.00000 116 D36 -0.00632 0.01705 0.000001000.00000 117 D37 0.04241 0.00137 0.000001000.00000 118 D38 -0.09573 -0.01073 0.000001000.00000 119 D39 -0.03852 0.00064 0.000001000.00000 120 D40 0.01022 -0.01505 0.000001000.00000 121 D41 -0.00425 0.01017 0.000001000.00000 122 D42 0.05296 0.02153 0.000001000.00000 123 D43 0.10170 0.00585 0.000001000.00000 124 D44 -0.03301 0.00522 0.000001000.00000 125 D45 0.04844 0.02158 0.000001000.00000 126 D46 0.02897 -0.00922 0.000001000.00000 127 D47 -0.05299 0.00122 0.000001000.00000 128 D48 0.06476 -0.00132 0.000001000.00000 129 D49 -0.06078 -0.00053 0.000001000.00000 130 D50 0.04563 -0.03046 0.000001000.00000 131 D51 0.06174 -0.03552 0.000001000.00000 132 D52 -0.02522 0.03621 0.000001000.00000 133 D53 -0.00911 0.03115 0.000001000.00000 134 D54 0.07816 -0.12513 0.000001000.00000 135 D55 0.09427 -0.13018 0.000001000.00000 136 D56 -0.01317 -0.00697 0.000001000.00000 137 D57 -0.02080 0.01117 0.000001000.00000 138 D58 -0.03630 0.01329 0.000001000.00000 139 D59 -0.04566 0.10217 0.000001000.00000 140 D60 -0.05329 0.12031 0.000001000.00000 141 D61 -0.06879 0.12243 0.000001000.00000 142 D62 0.04846 -0.05744 0.000001000.00000 143 D63 0.04083 -0.03930 0.000001000.00000 144 D64 0.02533 -0.03718 0.000001000.00000 145 D65 0.00105 -0.00926 0.000001000.00000 146 D66 0.01412 -0.03331 0.000001000.00000 147 D67 -0.01559 -0.00745 0.000001000.00000 148 D68 -0.00252 -0.03150 0.000001000.00000 149 D69 -0.07254 0.04912 0.000001000.00000 150 D70 0.02654 -0.04410 0.000001000.00000 151 D71 -0.07760 0.14861 0.000001000.00000 152 D72 -0.08522 0.07611 0.000001000.00000 153 D73 0.01386 -0.01711 0.000001000.00000 154 D74 -0.09028 0.17560 0.000001000.00000 155 D75 0.06212 -0.03396 0.000001000.00000 156 D76 0.04123 -0.01101 0.000001000.00000 157 D77 0.04586 -0.02333 0.000001000.00000 158 D78 0.06573 -0.14199 0.000001000.00000 159 D79 0.04485 -0.11904 0.000001000.00000 160 D80 0.04948 -0.13136 0.000001000.00000 161 D81 -0.02887 0.04444 0.000001000.00000 162 D82 -0.04975 0.06739 0.000001000.00000 163 D83 -0.04512 0.05508 0.000001000.00000 164 D84 -0.07088 0.06515 0.000001000.00000 165 D85 -0.07144 0.03770 0.000001000.00000 166 D86 -0.08434 0.03398 0.000001000.00000 167 D87 0.00007 0.00959 0.000001000.00000 168 D88 0.00208 -0.01139 0.000001000.00000 169 D89 0.01712 -0.00569 0.000001000.00000 170 D90 -0.00328 0.03459 0.000001000.00000 171 D91 -0.00128 0.01361 0.000001000.00000 172 D92 0.01376 0.01931 0.000001000.00000 173 D93 -0.01302 0.02499 0.000001000.00000 174 D94 -0.01102 0.00402 0.000001000.00000 175 D95 0.00402 0.00972 0.000001000.00000 176 D96 0.05054 -0.05481 0.000001000.00000 177 D97 0.06213 -0.02353 0.000001000.00000 178 D98 0.04720 -0.03313 0.000001000.00000 RFO step: Lambda0=1.279368694D-09 Lambda=-5.03169383D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.04132233 RMS(Int)= 0.00335711 Iteration 2 RMS(Cart)= 0.00296535 RMS(Int)= 0.00053813 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00053811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66441 -0.00008 0.00000 -0.00051 0.00011 2.66453 R2 2.66416 0.00003 0.00000 -0.00113 -0.00058 2.66359 R3 2.06494 -0.00003 0.00000 -0.00019 -0.00019 2.06475 R4 2.66511 -0.00030 0.00000 -0.00214 -0.00264 2.66248 R5 2.81144 0.00034 0.00000 0.00335 0.00287 2.81431 R6 4.09999 -0.00023 0.00000 -0.00009 -0.00082 4.09916 R7 2.06490 -0.00022 0.00000 -0.00113 -0.00113 2.06377 R8 2.81209 -0.00027 0.00000 -0.00154 -0.00177 2.81032 R9 4.10849 -0.00015 0.00000 -0.00686 -0.00748 4.10101 R10 2.30614 0.00061 0.00000 0.00058 0.00095 2.30708 R11 2.30628 0.00042 0.00000 0.00119 0.00161 2.30789 R12 5.18316 -0.00060 0.00000 -0.09160 -0.09127 5.09189 R13 5.04000 0.00019 0.00000 0.25048 0.25066 5.29066 R14 2.63560 -0.00019 0.00000 -0.01025 -0.01014 2.62546 R15 2.08324 -0.00030 0.00000 -0.00270 -0.00270 2.08054 R16 2.81882 -0.00156 0.00000 -0.01206 -0.01216 2.80666 R17 2.63985 -0.00028 0.00000 0.00030 0.00061 2.64046 R18 2.07846 -0.00018 0.00000 -0.00179 -0.00179 2.07667 R19 2.63932 -0.00227 0.00000 -0.01210 -0.01192 2.62740 R20 2.07781 -0.00015 0.00000 -0.00070 -0.00070 2.07711 R21 2.08122 0.00057 0.00000 0.00521 0.00521 2.08643 R22 2.80749 0.00267 0.00000 0.03149 0.03166 2.83915 R23 2.12475 -0.00039 0.00000 -0.00235 -0.00215 2.12261 R24 2.12979 -0.00063 0.00000 -0.00471 -0.00471 2.12508 R25 2.87826 -0.00091 0.00000 -0.00834 -0.00887 2.86939 R26 2.12329 0.00046 0.00000 0.00156 0.00186 2.12515 R27 2.12694 0.00060 0.00000 0.00491 0.00491 2.13185 A1 1.88250 0.00032 0.00000 0.00323 0.00314 1.88564 A2 2.19661 0.00008 0.00000 -0.00288 -0.00291 2.19370 A3 2.10151 0.00013 0.00000 0.00741 0.00729 2.10880 A4 1.56406 -0.00032 0.00000 0.00177 0.00265 1.56671 A5 1.86739 -0.00019 0.00000 0.00046 0.00091 1.86830 A6 1.87912 0.00002 0.00000 0.00222 0.00120 1.88032 A7 1.73854 0.00032 0.00000 -0.01436 -0.01505 1.72349 A8 2.19937 -0.00025 0.00000 -0.00168 -0.00193 2.19744 A9 1.86675 0.00047 0.00000 0.00156 0.00166 1.86840 A10 1.87213 -0.00025 0.00000 -0.00292 -0.00417 1.86795 A11 2.10084 -0.00019 0.00000 -0.00846 -0.00815 2.09269 A12 1.57564 0.00014 0.00000 -0.02813 -0.02729 1.54835 A13 1.72926 0.00002 0.00000 0.05416 0.05354 1.78280 A14 1.90402 -0.00035 0.00000 -0.00205 -0.00230 1.90172 A15 2.02554 0.00048 0.00000 0.00419 0.00507 2.03061 A16 2.35357 -0.00013 0.00000 -0.00217 -0.00281 2.35076 A17 1.90401 -0.00025 0.00000 -0.00331 -0.00366 1.90035 A18 2.02533 0.00026 0.00000 0.00408 0.00511 2.03044 A19 2.35383 -0.00001 0.00000 -0.00071 -0.00147 2.35237 A20 1.09098 -0.00019 0.00000 0.01023 0.00942 1.10040 A21 1.14535 -0.00016 0.00000 -0.03883 -0.03965 1.10570 A22 1.60694 0.00002 0.00000 0.01538 0.01583 1.62277 A23 1.70143 -0.00005 0.00000 0.01601 0.01636 1.71779 A24 1.74857 0.00020 0.00000 -0.01961 -0.02068 1.72790 A25 2.10273 0.00010 0.00000 -0.00838 -0.00858 2.09414 A26 2.08826 0.00022 0.00000 0.01132 0.01149 2.09975 A27 2.02541 -0.00038 0.00000 -0.00762 -0.00751 2.01789 A28 2.06269 0.00026 0.00000 0.00802 0.00768 2.07037 A29 2.10604 -0.00008 0.00000 -0.00141 -0.00160 2.10444 A30 2.09942 -0.00014 0.00000 0.00001 -0.00025 2.09917 A31 2.06203 -0.00019 0.00000 -0.00914 -0.00933 2.05270 A32 2.10091 0.00024 0.00000 0.00395 0.00374 2.10465 A33 2.10890 -0.00006 0.00000 0.00089 0.00079 2.10969 A34 1.61613 0.00047 0.00000 -0.01135 -0.01101 1.60512 A35 1.69816 0.00003 0.00000 0.00003 0.00030 1.69846 A36 1.74935 -0.00053 0.00000 0.01421 0.01328 1.76264 A37 2.10759 -0.00034 0.00000 -0.00077 -0.00081 2.10678 A38 2.08456 0.00009 0.00000 -0.00255 -0.00246 2.08209 A39 2.02167 0.00024 0.00000 0.00230 0.00236 2.02403 A40 1.93223 -0.00042 0.00000 -0.00758 -0.00695 1.92528 A41 1.87259 0.00011 0.00000 0.00802 0.00772 1.88031 A42 1.98176 0.00019 0.00000 -0.00237 -0.00238 1.97938 A43 1.85115 0.00011 0.00000 -0.00312 -0.00261 1.84855 A44 1.91352 0.00031 0.00000 0.00626 0.00489 1.91841 A45 1.90745 -0.00031 0.00000 -0.00124 -0.00060 1.90684 A46 2.17211 0.00068 0.00000 0.06520 0.06449 2.23660 A47 1.98307 -0.00050 0.00000 -0.00261 -0.00281 1.98026 A48 1.92643 0.00003 0.00000 -0.00061 0.00045 1.92688 A49 1.86734 0.00043 0.00000 0.00439 0.00399 1.87133 A50 1.91676 0.00038 0.00000 0.00523 0.00368 1.92045 A51 1.90775 -0.00018 0.00000 -0.00911 -0.00836 1.89939 A52 1.85761 -0.00013 0.00000 0.00284 0.00324 1.86085 A53 2.19169 0.00006 0.00000 -0.06031 -0.06023 2.13146 D1 -0.01177 -0.00016 0.00000 -0.01518 -0.01494 -0.02670 D2 3.11960 -0.00005 0.00000 -0.01799 -0.01738 3.10223 D3 0.00437 0.00009 0.00000 0.01677 0.01648 0.02085 D4 -3.14118 0.00011 0.00000 0.02798 0.02730 -3.11388 D5 -0.01432 -0.00006 0.00000 0.03439 0.03434 0.02002 D6 2.62211 -0.00003 0.00000 0.01484 0.01549 2.63760 D7 -1.81946 0.00008 0.00000 0.07506 0.07474 -1.74471 D8 -2.64824 -0.00015 0.00000 0.02205 0.02132 -2.62692 D9 -0.01181 -0.00012 0.00000 0.00250 0.00247 -0.00934 D10 1.82981 -0.00001 0.00000 0.06272 0.06172 1.89153 D11 1.77978 -0.00043 0.00000 0.03713 0.03740 1.81718 D12 -1.86698 -0.00040 0.00000 0.01758 0.01856 -1.84842 D13 -0.02536 -0.00029 0.00000 0.07780 0.07781 0.05245 D14 -2.66211 -0.00005 0.00000 -0.02005 -0.02057 -2.68269 D15 0.48449 -0.00008 0.00000 -0.03428 -0.03425 0.45024 D16 0.00502 0.00002 0.00000 -0.01196 -0.01175 -0.00673 D17 -3.13156 -0.00001 0.00000 -0.02619 -0.02543 3.12619 D18 1.95869 0.00011 0.00000 -0.01511 -0.01612 1.94257 D19 -1.17789 0.00008 0.00000 -0.02934 -0.02979 -1.20769 D20 1.21503 -0.00010 0.00000 -0.07411 -0.07407 1.14095 D21 -0.90485 0.00016 0.00000 -0.07131 -0.07137 -0.97622 D22 -2.96439 0.00002 0.00000 -0.07715 -0.07719 -3.04157 D23 -1.01513 -0.00007 0.00000 -0.07224 -0.07229 -1.08742 D24 -3.13501 0.00019 0.00000 -0.06944 -0.06958 3.07859 D25 1.08864 0.00005 0.00000 -0.07528 -0.07540 1.01324 D26 -2.95959 0.00000 0.00000 -0.06756 -0.06754 -3.02713 D27 1.20372 0.00026 0.00000 -0.06476 -0.06483 1.13889 D28 -0.85582 0.00013 0.00000 -0.07059 -0.07065 -0.92647 D29 0.01495 0.00017 0.00000 0.00770 0.00754 0.02249 D30 -3.11369 0.00003 0.00000 0.01120 0.01055 -3.10314 D31 2.68562 0.00016 0.00000 -0.00839 -0.00802 2.67760 D32 -0.44301 0.00003 0.00000 -0.00489 -0.00502 -0.44803 D33 -1.92727 0.00030 0.00000 -0.01068 -0.01007 -1.93734 D34 1.22728 0.00016 0.00000 -0.00718 -0.00706 1.22022 D35 1.06041 -0.00028 0.00000 -0.07157 -0.07167 0.98874 D36 -3.10905 -0.00018 0.00000 -0.07544 -0.07520 3.09893 D37 -1.04490 -0.00054 0.00000 -0.08382 -0.08383 -1.12873 D38 -1.17563 0.00000 0.00000 -0.05782 -0.05819 -1.23382 D39 0.93809 0.00010 0.00000 -0.06168 -0.06172 0.87637 D40 3.00225 -0.00026 0.00000 -0.07007 -0.07035 2.93190 D41 2.99835 0.00016 0.00000 -0.04937 -0.04944 2.94891 D42 -1.17111 0.00026 0.00000 -0.05323 -0.05297 -1.22408 D43 0.89304 -0.00010 0.00000 -0.06162 -0.06160 0.83144 D44 1.50815 0.00023 0.00000 0.06320 0.06321 1.57135 D45 -1.64707 0.00037 0.00000 0.05948 0.05999 -1.58709 D46 -1.54977 0.00029 0.00000 0.03477 0.03451 -1.51526 D47 1.58655 0.00032 0.00000 0.04972 0.04893 1.63548 D48 0.92620 -0.00002 0.00000 -0.05339 -0.05399 0.87221 D49 -0.85277 -0.00001 0.00000 -0.04760 -0.04700 -0.89976 D50 -1.20139 -0.00010 0.00000 -0.00159 -0.00064 -1.20203 D51 1.75531 0.00015 0.00000 0.03878 0.03934 1.79465 D52 -2.94559 -0.00006 0.00000 -0.02841 -0.02792 -2.97351 D53 0.01112 0.00019 0.00000 0.01196 0.01205 0.02317 D54 0.59552 0.00018 0.00000 -0.01338 -0.01327 0.58226 D55 -2.73096 0.00043 0.00000 0.02699 0.02671 -2.70425 D56 -1.00226 0.00005 0.00000 0.02970 0.03048 -0.97178 D57 -3.01479 0.00008 0.00000 0.03285 0.03290 -2.98189 D58 1.15887 0.00028 0.00000 0.03031 0.02978 1.18866 D59 -2.71808 -0.00015 0.00000 0.02034 0.02139 -2.69670 D60 1.55258 -0.00012 0.00000 0.02349 0.02380 1.57638 D61 -0.55695 0.00008 0.00000 0.02095 0.02069 -0.53626 D62 0.80589 -0.00002 0.00000 0.03514 0.03592 0.84180 D63 -1.20664 0.00001 0.00000 0.03829 0.03833 -1.16831 D64 2.96702 0.00021 0.00000 0.03575 0.03521 3.00224 D65 -0.00249 0.00009 0.00000 0.01341 0.01344 0.01094 D66 2.97916 -0.00004 0.00000 -0.01665 -0.01705 2.96210 D67 -2.95993 -0.00017 0.00000 -0.02664 -0.02626 -2.98619 D68 0.02172 -0.00029 0.00000 -0.05670 -0.05675 -0.03503 D69 1.19775 -0.00014 0.00000 -0.00007 -0.00107 1.19668 D70 2.94441 0.00013 0.00000 -0.00709 -0.00756 2.93685 D71 -0.60487 0.00018 0.00000 -0.00943 -0.00957 -0.61444 D72 -1.78314 -0.00005 0.00000 0.02985 0.02924 -1.75390 D73 -0.03648 0.00023 0.00000 0.02283 0.02274 -0.01373 D74 2.69743 0.00027 0.00000 0.02049 0.02073 2.71816 D75 -1.13427 -0.00030 0.00000 0.02182 0.02225 -1.11203 D76 1.02761 -0.00015 0.00000 0.02632 0.02537 1.05298 D77 3.04183 -0.00006 0.00000 0.03182 0.03169 3.07352 D78 0.59188 -0.00004 0.00000 0.01627 0.01651 0.60839 D79 2.75376 0.00011 0.00000 0.02076 0.01964 2.77340 D80 -1.51521 0.00021 0.00000 0.02626 0.02596 -1.48925 D81 -2.93795 -0.00013 0.00000 0.01341 0.01393 -2.92401 D82 -0.77607 0.00002 0.00000 0.01791 0.01706 -0.75901 D83 1.23816 0.00012 0.00000 0.02341 0.02338 1.26153 D84 0.32931 0.00012 0.00000 0.04248 0.04321 0.37252 D85 2.35519 0.00010 0.00000 0.04638 0.04736 2.40255 D86 -1.87050 -0.00006 0.00000 0.04640 0.04771 -1.82279 D87 -0.02272 0.00018 0.00000 -0.01907 -0.01898 -0.04170 D88 -2.18985 0.00021 0.00000 -0.02040 -0.02036 -2.21021 D89 2.06148 0.00026 0.00000 -0.02156 -0.02153 2.03994 D90 2.14856 0.00001 0.00000 -0.02592 -0.02608 2.12247 D91 -0.01856 0.00005 0.00000 -0.02725 -0.02747 -0.04603 D92 -2.05043 0.00010 0.00000 -0.02841 -0.02864 -2.07906 D93 -2.11254 0.00014 0.00000 -0.02685 -0.02681 -2.13935 D94 2.00353 0.00017 0.00000 -0.02819 -0.02819 1.97533 D95 -0.02834 0.00022 0.00000 -0.02935 -0.02936 -0.05770 D96 -0.39338 0.00015 0.00000 0.02977 0.02879 -0.36459 D97 1.80631 -0.00020 0.00000 0.02975 0.02816 1.83447 D98 -2.41370 -0.00029 0.00000 0.02331 0.02202 -2.39168 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.215720 0.001800 NO RMS Displacement 0.042354 0.001200 NO Predicted change in Energy=-9.621081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.053527 0.087842 0.329742 2 6 0 0.235941 0.708743 -1.039246 3 1 0 -0.158667 1.323970 -1.851401 4 6 0 0.292306 -0.698999 -1.027222 5 1 0 -0.033851 -1.359922 -1.833131 6 6 0 1.451390 -1.081783 -0.177730 7 6 0 1.353815 1.197717 -0.185327 8 8 0 1.969364 -2.140165 0.141670 9 8 0 1.771834 2.298986 0.137164 10 6 0 -1.389689 -1.392199 0.155976 11 6 0 -2.315575 -0.727283 -0.638299 12 6 0 -2.344139 0.669338 -0.606692 13 6 0 -1.426810 1.314181 0.215371 14 1 0 -1.237219 -2.475689 0.033701 15 1 0 -2.916175 -1.277129 -1.376259 16 1 0 -2.939971 1.233278 -1.338202 17 1 0 -1.270542 2.404512 0.139353 18 6 0 -0.993366 -0.832605 1.473421 19 1 0 0.032375 -1.191909 1.756996 20 1 0 -1.692192 -1.252308 2.248077 21 6 0 -1.042473 0.684171 1.524038 22 1 0 -0.055769 1.089913 1.879664 23 1 0 -1.813670 0.998259 2.285135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358658 0.000000 3 H 3.343532 1.092618 0.000000 4 C 2.358468 1.408922 2.230483 0.000000 5 H 3.336343 2.232133 2.686854 1.092102 0.000000 6 C 1.410007 2.329272 3.343816 1.487156 2.241351 7 C 1.409509 1.489266 2.253740 2.330905 3.344008 8 O 2.237514 3.537739 4.527812 2.501158 2.919159 9 O 2.237320 2.504353 2.938007 3.540158 4.531023 10 C 3.751859 2.912935 3.594795 2.170159 2.407464 11 C 4.548690 2.955193 3.214266 2.636874 2.652191 12 C 4.533709 2.616385 2.598871 3.000006 3.310510 13 C 3.691847 2.169185 2.424836 2.924431 3.645205 14 H 4.181906 3.669064 4.376562 2.573253 2.485577 15 H 5.428768 3.740736 3.820383 3.278782 2.919482 16 H 5.387864 3.232789 2.829708 3.778627 3.926215 17 H 4.056186 2.556212 2.523279 3.665402 4.426178 18 C 3.382126 3.193815 4.049936 2.814964 3.483105 19 H 2.785654 3.387165 4.403030 2.839436 3.594666 20 H 4.416607 4.286014 5.078841 3.869363 4.406578 21 C 3.371523 2.864502 3.547400 3.194327 4.057859 22 H 2.802772 2.958112 3.739816 3.430941 4.448260 23 H 4.428050 3.916151 4.467220 4.276392 5.068420 6 7 8 9 10 6 C 0.000000 7 C 2.281600 0.000000 8 O 1.220855 3.409880 0.000000 9 O 3.410490 1.221285 4.443547 0.000000 10 C 2.877402 3.788266 3.441351 4.860086 0.000000 11 C 3.811537 4.168360 4.578786 5.144566 1.389334 12 C 4.201960 3.759202 5.201890 4.488911 2.396366 13 C 3.765529 2.811761 4.844785 3.347728 2.707286 14 H 3.035835 4.500593 3.225896 5.644700 1.100977 15 H 4.533238 5.077006 5.188201 6.087404 2.165905 16 H 5.098063 4.446007 6.137728 5.051094 3.395448 17 H 4.434378 2.906720 5.581316 3.044207 3.798616 18 C 2.960612 3.518936 3.501577 4.386204 1.485220 19 H 2.401852 3.350989 2.694511 4.223260 2.150732 20 H 3.974383 4.604588 4.316507 5.391394 2.118481 21 C 3.497708 2.987951 4.354191 3.528650 2.510670 22 H 3.349726 2.502546 4.189891 2.799696 3.303229 23 H 4.588343 4.021930 5.362415 4.377387 3.229143 11 12 13 14 15 11 C 0.000000 12 C 1.397270 0.000000 13 C 2.384582 1.390361 0.000000 14 H 2.161333 3.395080 3.798956 0.000000 15 H 1.098925 2.169837 3.386205 2.498685 0.000000 16 H 2.173369 1.099159 2.170205 4.305569 2.510809 17 H 3.391898 2.172562 1.104092 4.881458 4.308093 18 C 2.493730 2.899533 2.525719 2.198177 3.466334 19 H 3.386175 3.833938 3.284253 2.495938 4.303312 20 H 2.999237 3.502494 3.284690 2.570432 3.825514 21 C 2.879009 2.496912 1.502411 3.499107 3.971043 22 H 3.840451 3.405216 2.167931 4.185322 4.938203 23 H 3.431598 2.958420 2.129176 4.179661 4.449574 16 17 18 19 20 16 H 0.000000 17 H 2.518323 0.000000 18 C 3.995294 3.512192 0.000000 19 H 4.929160 4.153144 1.123236 0.000000 20 H 4.538335 4.242268 1.124544 1.794141 0.000000 21 C 3.477706 2.220122 1.518415 2.174682 2.167100 22 H 4.323637 2.496503 2.177200 2.286816 2.880904 23 H 3.801625 2.622387 2.164218 2.912670 2.254148 21 22 23 21 C 0.000000 22 H 1.124580 0.000000 23 H 1.128124 1.806384 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 8 0 -2.083846 -0.022973 0.283946 2 6 0 -0.288768 -0.702158 -1.087064 3 1 0 0.085920 -1.332922 -1.896731 4 6 0 -0.306100 0.706653 -1.083399 5 1 0 0.035512 1.353458 -1.894343 6 6 0 -1.451274 1.126468 -0.232538 7 6 0 -1.416866 -1.154864 -0.226619 8 8 0 -1.938671 2.200683 0.082093 9 8 0 -1.864124 -2.242184 0.103883 10 6 0 1.398417 1.360047 0.090180 11 6 0 2.302860 0.665003 -0.703007 12 6 0 2.292858 -0.731659 -0.663020 13 6 0 1.360803 -1.345919 0.165872 14 1 0 1.275589 2.446596 -0.038176 15 1 0 2.915962 1.193581 -1.446208 16 1 0 2.870381 -1.316250 -1.393000 17 1 0 1.174156 -2.431937 0.096971 18 6 0 0.991195 0.819530 1.412258 19 1 0 -0.023245 1.208799 1.696931 20 1 0 1.703978 1.224334 2.182112 21 6 0 0.998464 -0.697696 1.471918 22 1 0 0.002110 -1.073815 1.833156 23 1 0 1.763231 -1.028473 2.232432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186733 0.8742114 0.6714844 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 470.0252158782 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.018650 -0.001908 0.006903 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498513511712E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000858325 0.000003187 0.000630585 2 6 0.001365791 0.000943390 0.001038768 3 1 0.000491414 0.000523818 0.000212717 4 6 -0.000164750 -0.000025051 -0.002620535 5 1 -0.000417285 -0.000356599 -0.000621550 6 6 0.000115173 -0.000394122 0.000912526 7 6 -0.000519531 0.000658465 -0.000250727 8 8 -0.000297433 0.001496264 0.000417116 9 8 -0.000699884 -0.002293126 -0.000082749 10 6 0.001249747 -0.003624532 0.000736161 11 6 -0.006108783 0.000653451 -0.001507870 12 6 0.000343521 -0.001759824 -0.002297243 13 6 0.003774723 0.000683087 0.010439192 14 1 0.001058250 -0.001260518 -0.000533363 15 1 0.000059870 -0.000142616 -0.001065177 16 1 -0.000692452 -0.000131479 0.000127729 17 1 -0.000163500 -0.001531216 0.000812464 18 6 0.001591932 0.000551353 0.001806905 19 1 0.000863534 -0.000593724 0.000164643 20 1 -0.001176610 -0.000416334 0.000500658 21 6 -0.002023416 0.006166728 -0.005977911 22 1 -0.000703456 0.000149959 -0.001459064 23 1 0.001194820 0.000699442 -0.001383276 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439192 RMS 0.002125236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007723180 RMS 0.001006318 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 34 35 39 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07722 -0.00360 0.00269 0.00316 0.00547 Eigenvalues --- 0.00985 0.01215 0.01567 0.01711 0.02286 Eigenvalues --- 0.02350 0.02699 0.02877 0.03073 0.03495 Eigenvalues --- 0.03531 0.03647 0.03725 0.04693 0.05148 Eigenvalues --- 0.05394 0.06694 0.06791 0.06897 0.07323 Eigenvalues --- 0.07446 0.07986 0.08278 0.09333 0.09661 Eigenvalues --- 0.10232 0.11722 0.12391 0.14510 0.15697 Eigenvalues --- 0.16168 0.18499 0.18955 0.19093 0.21325 Eigenvalues --- 0.25971 0.27615 0.29209 0.30789 0.32997 Eigenvalues --- 0.33327 0.35346 0.35849 0.35889 0.35970 Eigenvalues --- 0.36084 0.36373 0.36871 0.37012 0.38050 Eigenvalues --- 0.38897 0.47127 0.47369 0.55160 0.56797 Eigenvalues --- 0.65111 1.01821 1.036731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50091 0.49846 0.17698 -0.15048 0.14459 D6 R17 D78 D55 D61 1 0.14296 0.13998 -0.13420 -0.13255 0.13049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04112 -0.00240 0.00018 -0.07722 2 R2 0.04072 -0.00343 -0.00044 -0.00360 3 R3 -0.00324 -0.00443 0.00060 0.00269 4 R4 0.03136 -0.10468 -0.00079 0.00316 5 R5 0.00694 -0.01846 -0.00087 0.00547 6 R6 -0.35683 0.49846 0.00034 0.00985 7 R7 -0.00309 -0.00578 -0.00015 0.01215 8 R8 0.01019 -0.02574 0.00001 0.01567 9 R9 -0.38798 0.50091 -0.00045 0.01711 10 R10 -0.00331 -0.00519 -0.00122 0.02286 11 R11 -0.00335 -0.00282 0.00065 0.02350 12 R12 0.28641 0.07218 0.00045 0.02699 13 R13 0.22536 0.05220 -0.00037 0.02877 14 R14 0.04861 -0.08990 -0.00010 0.03073 15 R15 -0.00586 -0.00401 0.00027 0.03495 16 R16 0.01618 -0.02022 0.00001 0.03531 17 R17 -0.22708 0.13998 -0.00004 0.03647 18 R18 -0.00764 0.00629 0.00022 0.03725 19 R19 0.04834 -0.08217 0.00013 0.04693 20 R20 -0.00771 0.00879 -0.00002 0.05148 21 R21 -0.00672 0.00142 -0.00016 0.05394 22 R22 0.01656 0.01481 -0.00045 0.06694 23 R23 -0.01550 0.00396 -0.00029 0.06791 24 R24 -0.01192 0.01044 0.00019 0.06897 25 R25 -0.14636 0.07086 -0.00090 0.07323 26 R26 -0.01553 0.01039 -0.00044 0.07446 27 R27 -0.01291 0.01821 0.00065 0.07986 28 A1 0.04676 -0.00807 -0.00001 0.08278 29 A2 0.02011 0.05473 -0.00035 0.09333 30 A3 -0.10832 0.00471 -0.00050 0.09661 31 A4 0.01599 -0.10334 -0.00037 0.10232 32 A5 0.02085 0.01779 0.00093 0.11722 33 A6 0.03976 -0.00867 -0.00017 0.12391 34 A7 0.07194 -0.03822 0.00074 0.14510 35 A8 0.01591 0.04982 0.00017 0.15697 36 A9 0.01749 0.01943 0.00043 0.16168 37 A10 0.01081 0.00309 0.00018 0.18499 38 A11 -0.10153 0.00260 -0.00039 0.18955 39 A12 0.03644 -0.09605 -0.00052 0.19093 40 A13 0.07692 -0.04035 0.00005 0.21325 41 A14 -0.04442 -0.01289 0.00666 0.25971 42 A15 0.05564 -0.00610 -0.00140 0.27615 43 A16 -0.01030 0.01916 -0.00517 0.29209 44 A17 -0.04445 -0.01489 0.00344 0.30789 45 A18 0.05783 -0.00842 0.00495 0.32997 46 A19 -0.01288 0.02326 0.00084 0.33327 47 A20 -0.06944 0.05536 0.00038 0.35346 48 A21 -0.05335 0.05084 0.00152 0.35849 49 A22 0.03974 -0.07686 0.00064 0.35889 50 A23 0.03330 -0.02051 0.00431 0.35970 51 A24 0.02802 -0.04612 -0.00156 0.36084 52 A25 0.04353 0.02731 -0.00220 0.36373 53 A26 -0.11730 0.02991 0.00025 0.36871 54 A27 0.03262 0.00090 0.00086 0.37012 55 A28 0.03882 0.03019 0.00093 0.38050 56 A29 -0.01555 -0.00021 0.00141 0.38897 57 A30 -0.02147 -0.03005 0.00180 0.47127 58 A31 0.04170 0.01843 -0.00004 0.47369 59 A32 -0.02126 -0.02666 0.00457 0.55160 60 A33 -0.01706 0.00320 0.00001 0.56797 61 A34 0.02827 -0.06938 0.00049 0.65111 62 A35 0.06546 -0.04564 -0.00085 1.01821 63 A36 0.00880 -0.05311 -0.00186 1.03673 64 A37 0.04399 0.02601 0.000001000.00000 65 A38 -0.11741 0.02746 0.000001000.00000 66 A39 0.03265 0.01362 0.000001000.00000 67 A40 0.00077 0.00901 0.000001000.00000 68 A41 -0.00460 -0.02259 0.000001000.00000 69 A42 0.02817 0.01971 0.000001000.00000 70 A43 0.00722 -0.00823 0.000001000.00000 71 A44 -0.03199 -0.00236 0.000001000.00000 72 A45 -0.00024 0.00209 0.000001000.00000 73 A46 -0.08694 0.02926 0.000001000.00000 74 A47 0.02542 0.01984 0.000001000.00000 75 A48 0.00435 0.00101 0.000001000.00000 76 A49 -0.00110 -0.01695 0.000001000.00000 77 A50 -0.03387 0.00499 0.000001000.00000 78 A51 0.00211 -0.00953 0.000001000.00000 79 A52 0.00283 -0.00146 0.000001000.00000 80 A53 -0.07547 0.03726 0.000001000.00000 81 D1 -0.13680 0.05062 0.000001000.00000 82 D2 -0.07582 0.06135 0.000001000.00000 83 D3 0.13824 -0.05861 0.000001000.00000 84 D4 0.07680 -0.05229 0.000001000.00000 85 D5 -0.00413 0.00575 0.000001000.00000 86 D6 -0.16701 0.14296 0.000001000.00000 87 D7 -0.06793 0.10701 0.000001000.00000 88 D8 0.16503 -0.15048 0.000001000.00000 89 D9 0.00215 -0.01327 0.000001000.00000 90 D10 0.10123 -0.04922 0.000001000.00000 91 D11 0.05924 -0.11134 0.000001000.00000 92 D12 -0.10364 0.02587 0.000001000.00000 93 D13 -0.00455 -0.01008 0.000001000.00000 94 D14 0.03164 -0.11939 0.000001000.00000 95 D15 0.10958 -0.12761 0.000001000.00000 96 D16 -0.08621 0.04449 0.000001000.00000 97 D17 -0.00828 0.03628 0.000001000.00000 98 D18 -0.00895 0.02525 0.000001000.00000 99 D19 0.06899 0.01704 0.000001000.00000 100 D20 0.10889 0.01571 0.000001000.00000 101 D21 0.05165 0.00657 0.000001000.00000 102 D22 -0.00378 0.01883 0.000001000.00000 103 D23 0.07120 0.00027 0.000001000.00000 104 D24 0.01396 -0.00887 0.000001000.00000 105 D25 -0.04148 0.00339 0.000001000.00000 106 D26 0.00807 -0.00122 0.000001000.00000 107 D27 -0.04916 -0.01035 0.000001000.00000 108 D28 -0.10460 0.00190 0.000001000.00000 109 D29 0.08199 -0.02227 0.000001000.00000 110 D30 0.00452 -0.03544 0.000001000.00000 111 D31 -0.03011 0.12160 0.000001000.00000 112 D32 -0.10758 0.10842 0.000001000.00000 113 D33 0.03148 -0.01571 0.000001000.00000 114 D34 -0.04599 -0.02889 0.000001000.00000 115 D35 -0.05297 0.00624 0.000001000.00000 116 D36 0.00458 0.01543 0.000001000.00000 117 D37 0.05418 -0.00047 0.000001000.00000 118 D38 -0.08556 -0.01214 0.000001000.00000 119 D39 -0.02802 -0.00295 0.000001000.00000 120 D40 0.02159 -0.01885 0.000001000.00000 121 D41 0.00249 0.01191 0.000001000.00000 122 D42 0.06003 0.02110 0.000001000.00000 123 D43 0.10964 0.00520 0.000001000.00000 124 D44 -0.04282 0.00221 0.000001000.00000 125 D45 0.03822 0.01609 0.000001000.00000 126 D46 0.01839 -0.00976 0.000001000.00000 127 D47 -0.06349 -0.00108 0.000001000.00000 128 D48 0.07444 0.00216 0.000001000.00000 129 D49 -0.05174 0.00060 0.000001000.00000 130 D50 0.04712 -0.03397 0.000001000.00000 131 D51 0.05952 -0.03703 0.000001000.00000 132 D52 -0.02298 0.03138 0.000001000.00000 133 D53 -0.01059 0.02832 0.000001000.00000 134 D54 0.08308 -0.12949 0.000001000.00000 135 D55 0.09547 -0.13255 0.000001000.00000 136 D56 -0.01961 0.00017 0.000001000.00000 137 D57 -0.02602 0.01784 0.000001000.00000 138 D58 -0.04036 0.01848 0.000001000.00000 139 D59 -0.05451 0.11217 0.000001000.00000 140 D60 -0.06093 0.12985 0.000001000.00000 141 D61 -0.07527 0.13049 0.000001000.00000 142 D62 0.04264 -0.04764 0.000001000.00000 143 D63 0.03622 -0.02997 0.000001000.00000 144 D64 0.02189 -0.02933 0.000001000.00000 145 D65 0.00154 -0.00781 0.000001000.00000 146 D66 0.01958 -0.03670 0.000001000.00000 147 D67 -0.01130 -0.00729 0.000001000.00000 148 D68 0.00673 -0.03618 0.000001000.00000 149 D69 -0.07173 0.04708 0.000001000.00000 150 D70 0.02813 -0.04503 0.000001000.00000 151 D71 -0.07821 0.14459 0.000001000.00000 152 D72 -0.08937 0.07948 0.000001000.00000 153 D73 0.01050 -0.01264 0.000001000.00000 154 D74 -0.09585 0.17698 0.000001000.00000 155 D75 0.05866 -0.02831 0.000001000.00000 156 D76 0.03622 -0.00622 0.000001000.00000 157 D77 0.04124 -0.01696 0.000001000.00000 158 D78 0.06429 -0.13420 0.000001000.00000 159 D79 0.04185 -0.11210 0.000001000.00000 160 D80 0.04687 -0.12285 0.000001000.00000 161 D81 -0.03239 0.04933 0.000001000.00000 162 D82 -0.05482 0.07142 0.000001000.00000 163 D83 -0.04981 0.06068 0.000001000.00000 164 D84 -0.07915 0.05679 0.000001000.00000 165 D85 -0.08019 0.03013 0.000001000.00000 166 D86 -0.09289 0.02677 0.000001000.00000 167 D87 0.00439 -0.00056 0.000001000.00000 168 D88 0.00613 -0.02037 0.000001000.00000 169 D89 0.02057 -0.01592 0.000001000.00000 170 D90 0.00141 0.02382 0.000001000.00000 171 D91 0.00316 0.00401 0.000001000.00000 172 D92 0.01759 0.00846 0.000001000.00000 173 D93 -0.00806 0.01377 0.000001000.00000 174 D94 -0.00632 -0.00603 0.000001000.00000 175 D95 0.00812 -0.00159 0.000001000.00000 176 D96 0.04464 -0.05781 0.000001000.00000 177 D97 0.05596 -0.02791 0.000001000.00000 178 D98 0.04212 -0.03743 0.000001000.00000 RFO step: Lambda0=4.237296221D-07 Lambda=-3.67392297D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06099094 RMS(Int)= 0.00331583 Iteration 2 RMS(Cart)= 0.00316389 RMS(Int)= 0.00119453 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00119449 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 -0.00013 0.00000 0.00162 0.00160 2.66613 R2 2.66359 -0.00017 0.00000 -0.00295 -0.00186 2.66172 R3 2.06475 -0.00004 0.00000 -0.00013 -0.00013 2.06462 R4 2.66248 0.00110 0.00000 0.00797 0.00679 2.66927 R5 2.81431 -0.00101 0.00000 -0.01180 -0.01081 2.80349 R6 4.09916 0.00150 0.00000 -0.01601 -0.01659 4.08257 R7 2.06377 0.00080 0.00000 0.00450 0.00450 2.06827 R8 2.81032 0.00130 0.00000 0.00358 0.00302 2.81333 R9 4.10101 0.00093 0.00000 0.04931 0.04781 4.14882 R10 2.30708 -0.00106 0.00000 -0.00209 -0.00094 2.30615 R11 2.30789 -0.00163 0.00000 -0.00306 -0.00266 2.30523 R12 5.09189 -0.00026 0.00000 -0.08719 -0.08702 5.00487 R13 5.29066 -0.00151 0.00000 -0.18823 -0.18761 5.10305 R14 2.62546 0.00440 0.00000 0.02386 0.02438 2.64984 R15 2.08054 0.00145 0.00000 0.00682 0.00682 2.08737 R16 2.80666 0.00264 0.00000 0.01406 0.01406 2.82072 R17 2.64046 0.00066 0.00000 -0.00282 -0.00177 2.63868 R18 2.07667 0.00075 0.00000 0.00423 0.00423 2.08089 R19 2.62740 0.00439 0.00000 0.01880 0.01926 2.64667 R20 2.07711 0.00022 0.00000 0.00011 0.00011 2.07722 R21 2.08643 -0.00159 0.00000 -0.00719 -0.00719 2.07924 R22 2.83915 -0.00772 0.00000 -0.05891 -0.05996 2.77918 R23 2.12261 0.00074 0.00000 0.00417 0.00371 2.12632 R24 2.12508 0.00123 0.00000 0.00592 0.00592 2.13100 R25 2.86939 0.00280 0.00000 0.01761 0.01712 2.88651 R26 2.12515 -0.00146 0.00000 -0.00437 -0.00434 2.12080 R27 2.13185 -0.00156 0.00000 -0.00961 -0.00961 2.12224 A1 1.88564 -0.00051 0.00000 -0.00210 -0.00260 1.88303 A2 2.19370 0.00003 0.00000 -0.00659 -0.00683 2.18687 A3 2.10880 -0.00051 0.00000 -0.00045 0.00061 2.10940 A4 1.56671 0.00059 0.00000 0.03397 0.03527 1.60199 A5 1.86830 0.00033 0.00000 0.00879 0.00848 1.87678 A6 1.88032 -0.00017 0.00000 0.00178 -0.00048 1.87984 A7 1.72349 -0.00023 0.00000 -0.04606 -0.04615 1.67734 A8 2.19744 0.00069 0.00000 0.00992 0.00969 2.20713 A9 1.86840 -0.00115 0.00000 -0.01247 -0.01170 1.85670 A10 1.86795 0.00052 0.00000 -0.00333 -0.00488 1.86307 A11 2.09269 0.00055 0.00000 -0.00476 -0.00480 2.08790 A12 1.54835 -0.00058 0.00000 -0.02877 -0.02727 1.52108 A13 1.78280 0.00006 0.00000 0.05271 0.05159 1.83439 A14 1.90172 0.00061 0.00000 0.00652 0.00528 1.90699 A15 2.03061 -0.00109 0.00000 -0.00951 -0.00733 2.02328 A16 2.35076 0.00048 0.00000 0.00282 0.00184 2.35260 A17 1.90035 0.00073 0.00000 0.00120 -0.00033 1.90002 A18 2.03044 -0.00064 0.00000 0.00303 0.00094 2.03138 A19 2.35237 -0.00009 0.00000 -0.00363 -0.00328 2.34908 A20 1.10040 0.00008 0.00000 0.05842 0.05560 1.15599 A21 1.10570 -0.00002 0.00000 0.02126 0.01848 1.12418 A22 1.62277 0.00066 0.00000 0.01531 0.01636 1.63913 A23 1.71779 -0.00001 0.00000 -0.00566 -0.00543 1.71236 A24 1.72790 -0.00092 0.00000 -0.02871 -0.03093 1.69697 A25 2.09414 0.00012 0.00000 0.00142 0.00140 2.09554 A26 2.09975 -0.00088 0.00000 -0.01220 -0.01214 2.08760 A27 2.01789 0.00084 0.00000 0.01784 0.01802 2.03592 A28 2.07037 -0.00196 0.00000 -0.00868 -0.00899 2.06138 A29 2.10444 0.00110 0.00000 0.00596 0.00605 2.11049 A30 2.09917 0.00076 0.00000 0.00065 0.00064 2.09981 A31 2.05270 0.00128 0.00000 0.01321 0.01257 2.06527 A32 2.10465 -0.00099 0.00000 -0.00522 -0.00548 2.09917 A33 2.10969 -0.00022 0.00000 -0.00014 -0.00027 2.10942 A34 1.60512 -0.00037 0.00000 -0.02532 -0.02394 1.58118 A35 1.69846 -0.00001 0.00000 0.00018 0.00110 1.69956 A36 1.76264 0.00065 0.00000 0.01279 0.01028 1.77292 A37 2.10678 0.00027 0.00000 0.01388 0.01409 2.12087 A38 2.08209 0.00031 0.00000 0.00918 0.00933 2.09142 A39 2.02403 -0.00066 0.00000 -0.01739 -0.01768 2.00634 A40 1.92528 0.00038 0.00000 -0.00029 -0.00011 1.92517 A41 1.88031 -0.00041 0.00000 -0.00057 -0.00048 1.87984 A42 1.97938 -0.00023 0.00000 -0.00229 -0.00250 1.97688 A43 1.84855 0.00013 0.00000 -0.00093 0.00026 1.84881 A44 1.91841 -0.00036 0.00000 0.00053 -0.00109 1.91732 A45 1.90684 0.00053 0.00000 0.00368 0.00419 1.91103 A46 2.23660 -0.00021 0.00000 0.04022 0.03580 2.27241 A47 1.98026 0.00120 0.00000 0.01416 0.01403 1.99429 A48 1.92688 0.00003 0.00000 -0.01095 -0.01291 1.91398 A49 1.87133 -0.00089 0.00000 -0.01081 -0.01088 1.86045 A50 1.92045 -0.00090 0.00000 -0.01835 -0.01765 1.90279 A51 1.89939 0.00046 0.00000 0.01878 0.01922 1.91862 A52 1.86085 0.00005 0.00000 0.00779 0.00869 1.86954 A53 2.13146 0.00056 0.00000 0.00435 -0.00209 2.12936 D1 -0.02670 0.00009 0.00000 0.06998 0.07070 0.04400 D2 3.10223 -0.00003 0.00000 0.05887 0.06048 -3.12048 D3 0.02085 0.00025 0.00000 -0.06836 -0.06881 -0.04796 D4 -3.11388 0.00030 0.00000 -0.14146 -0.14298 3.02633 D5 0.02002 -0.00015 0.00000 0.02370 0.02389 0.04391 D6 2.63760 0.00009 0.00000 0.00690 0.00821 2.64582 D7 -1.74471 -0.00011 0.00000 0.05970 0.05937 -1.68535 D8 -2.62692 0.00031 0.00000 0.01947 0.01834 -2.60859 D9 -0.00934 0.00055 0.00000 0.00267 0.00266 -0.00668 D10 1.89153 0.00034 0.00000 0.05548 0.05381 1.94534 D11 1.81718 0.00050 0.00000 0.06695 0.06693 1.88411 D12 -1.84842 0.00074 0.00000 0.05015 0.05125 -1.79717 D13 0.05245 0.00054 0.00000 0.10295 0.10240 0.15485 D14 -2.68269 -0.00024 0.00000 0.03859 0.03811 -2.64458 D15 0.45024 -0.00031 0.00000 0.13093 0.13147 0.58171 D16 -0.00673 -0.00050 0.00000 0.04028 0.04068 0.03395 D17 3.12619 -0.00057 0.00000 0.13262 0.13404 -3.02295 D18 1.94257 -0.00069 0.00000 0.02672 0.02463 1.96720 D19 -1.20769 -0.00076 0.00000 0.11906 0.11798 -1.08970 D20 1.14095 0.00023 0.00000 -0.08014 -0.07931 1.06164 D21 -0.97622 0.00002 0.00000 -0.08992 -0.08976 -1.06597 D22 -3.04157 0.00055 0.00000 -0.07493 -0.07409 -3.11567 D23 -1.08742 0.00001 0.00000 -0.08709 -0.08644 -1.17387 D24 3.07859 -0.00021 0.00000 -0.09686 -0.09689 2.98171 D25 1.01324 0.00033 0.00000 -0.08188 -0.08122 0.93202 D26 -3.02713 -0.00021 0.00000 -0.07864 -0.07741 -3.10454 D27 1.13889 -0.00042 0.00000 -0.08841 -0.08786 1.05103 D28 -0.92647 0.00012 0.00000 -0.07343 -0.07219 -0.99866 D29 0.02249 -0.00041 0.00000 -0.04478 -0.04518 -0.02268 D30 -3.10314 -0.00024 0.00000 -0.03066 -0.03213 -3.13527 D31 2.67760 -0.00009 0.00000 -0.05491 -0.05417 2.62343 D32 -0.44803 0.00007 0.00000 -0.04079 -0.04112 -0.48915 D33 -1.93734 -0.00059 0.00000 -0.05875 -0.05721 -1.99455 D34 1.22022 -0.00043 0.00000 -0.04463 -0.04416 1.17605 D35 0.98874 0.00051 0.00000 -0.08850 -0.08837 0.90037 D36 3.09893 0.00077 0.00000 -0.08478 -0.08444 3.01450 D37 -1.12873 0.00141 0.00000 -0.07482 -0.07446 -1.20319 D38 -1.23382 -0.00011 0.00000 -0.08780 -0.08810 -1.32191 D39 0.87637 0.00014 0.00000 -0.08408 -0.08416 0.79222 D40 2.93190 0.00078 0.00000 -0.07412 -0.07418 2.85772 D41 2.94891 -0.00055 0.00000 -0.08139 -0.08118 2.86774 D42 -1.22408 -0.00029 0.00000 -0.07766 -0.07724 -1.30132 D43 0.83144 0.00035 0.00000 -0.06770 -0.06726 0.76418 D44 1.57135 -0.00019 0.00000 0.11146 0.11010 1.68145 D45 -1.58709 -0.00035 0.00000 0.09668 0.09650 -1.49059 D46 -1.51526 -0.00101 0.00000 0.06359 0.06261 -1.45265 D47 1.63548 -0.00094 0.00000 -0.03389 -0.03602 1.59946 D48 0.87221 -0.00005 0.00000 -0.14236 -0.14347 0.72874 D49 -0.89976 -0.00005 0.00000 -0.17286 -0.17347 -1.07323 D50 -1.20203 0.00072 0.00000 0.02906 0.03101 -1.17102 D51 1.79465 0.00006 0.00000 0.01290 0.01403 1.80868 D52 -2.97351 0.00031 0.00000 0.02624 0.02725 -2.94626 D53 0.02317 -0.00035 0.00000 0.01008 0.01027 0.03344 D54 0.58226 -0.00012 0.00000 0.00254 0.00255 0.58481 D55 -2.70425 -0.00077 0.00000 -0.01362 -0.01443 -2.71868 D56 -0.97178 -0.00012 0.00000 -0.02833 -0.02536 -0.99714 D57 -2.98189 -0.00024 0.00000 -0.02675 -0.02534 -3.00723 D58 1.18866 -0.00047 0.00000 -0.02954 -0.02871 1.15995 D59 -2.69670 -0.00012 0.00000 -0.02572 -0.02307 -2.71977 D60 1.57638 -0.00024 0.00000 -0.02414 -0.02306 1.55332 D61 -0.53626 -0.00047 0.00000 -0.02693 -0.02642 -0.56269 D62 0.84180 -0.00038 0.00000 -0.04507 -0.04348 0.79833 D63 -1.16831 -0.00050 0.00000 -0.04349 -0.04346 -1.21177 D64 3.00224 -0.00073 0.00000 -0.04629 -0.04683 2.95541 D65 0.01094 -0.00064 0.00000 -0.00984 -0.01011 0.00083 D66 2.96210 -0.00021 0.00000 0.03596 0.03524 2.99735 D67 -2.98619 -0.00001 0.00000 0.00581 0.00630 -2.97989 D68 -0.03503 0.00041 0.00000 0.05161 0.05165 0.01662 D69 1.19668 0.00027 0.00000 0.02777 0.02593 1.22261 D70 2.93685 0.00008 0.00000 0.01446 0.01421 2.95106 D71 -0.61444 -0.00031 0.00000 0.02619 0.02660 -0.58784 D72 -1.75390 -0.00007 0.00000 -0.01760 -0.01911 -1.77301 D73 -0.01373 -0.00026 0.00000 -0.03090 -0.03083 -0.04457 D74 2.71816 -0.00065 0.00000 -0.01918 -0.01844 2.69972 D75 -1.11203 0.00020 0.00000 -0.02804 -0.02796 -1.13998 D76 1.05298 -0.00008 0.00000 -0.05022 -0.05087 1.00211 D77 3.07352 -0.00050 0.00000 -0.05278 -0.05321 3.02031 D78 0.60839 0.00024 0.00000 -0.04773 -0.04749 0.56090 D79 2.77340 -0.00004 0.00000 -0.06991 -0.07041 2.70299 D80 -1.48925 -0.00047 0.00000 -0.07247 -0.07275 -1.56200 D81 -2.92401 0.00006 0.00000 -0.02972 -0.02906 -2.95307 D82 -0.75901 -0.00021 0.00000 -0.05190 -0.05197 -0.81098 D83 1.26153 -0.00064 0.00000 -0.05446 -0.05432 1.20722 D84 0.37252 0.00017 0.00000 0.14041 0.14183 0.51435 D85 2.40255 -0.00006 0.00000 0.13907 0.14136 2.54391 D86 -1.82279 0.00045 0.00000 0.14318 0.14589 -1.67690 D87 -0.04170 -0.00019 0.00000 0.04378 0.04369 0.00198 D88 -2.21021 -0.00042 0.00000 0.06195 0.06403 -2.14618 D89 2.03994 -0.00023 0.00000 0.05205 0.05261 2.09256 D90 2.12247 -0.00013 0.00000 0.04213 0.04090 2.16337 D91 -0.04603 -0.00036 0.00000 0.06030 0.06124 0.01521 D92 -2.07906 -0.00017 0.00000 0.05041 0.04982 -2.02924 D93 -2.13935 0.00012 0.00000 0.04342 0.04299 -2.09636 D94 1.97533 -0.00011 0.00000 0.06159 0.06333 2.03866 D95 -0.05770 0.00008 0.00000 0.05169 0.05191 -0.00579 D96 -0.36459 -0.00082 0.00000 0.15955 0.15835 -0.20624 D97 1.83447 0.00010 0.00000 0.15659 0.15471 1.98918 D98 -2.39168 0.00019 0.00000 0.17363 0.17303 -2.21865 Item Value Threshold Converged? Maximum Force 0.007723 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.260816 0.001800 NO RMS Displacement 0.060397 0.001200 NO Predicted change in Energy=-1.844411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.086211 0.179242 0.282115 2 6 0 0.222703 0.684519 -1.062518 3 1 0 -0.192841 1.251609 -1.898818 4 6 0 0.312926 -0.723535 -0.995851 5 1 0 0.019378 -1.431787 -1.776938 6 6 0 1.483268 -1.028641 -0.127755 7 6 0 1.321074 1.242340 -0.235887 8 8 0 2.019986 -2.052473 0.263371 9 8 0 1.633816 2.363581 0.128957 10 6 0 -1.435505 -1.416534 0.136749 11 6 0 -2.349636 -0.705224 -0.653612 12 6 0 -2.321968 0.689700 -0.597384 13 6 0 -1.383936 1.302549 0.242894 14 1 0 -1.299615 -2.502093 -0.015595 15 1 0 -2.963376 -1.218864 -1.409953 16 1 0 -2.924990 1.284608 -1.297904 17 1 0 -1.193148 2.385275 0.198920 18 6 0 -1.027515 -0.870586 1.464725 19 1 0 -0.021693 -1.277999 1.762067 20 1 0 -1.757175 -1.256485 2.233057 21 6 0 -1.002118 0.656078 1.507486 22 1 0 0.023290 0.996498 1.811080 23 1 0 -1.718693 1.029138 2.287592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352871 0.000000 3 H 3.331743 1.092550 0.000000 4 C 2.364898 1.412515 2.229875 0.000000 5 H 3.332703 2.242874 2.694532 1.094480 0.000000 6 C 1.410856 2.323300 3.338494 1.488752 2.241720 7 C 1.408523 1.483544 2.248858 2.336359 3.349657 8 O 2.232776 3.532610 4.526436 2.503153 2.924132 9 O 2.235946 2.496018 2.947037 3.541219 4.543530 10 C 3.869123 2.932971 3.578650 2.195459 2.403978 11 C 4.618939 2.952205 3.167254 2.684529 2.720658 12 C 4.523950 2.586837 2.557861 3.016401 3.372529 13 C 3.647639 2.160406 2.451169 2.918706 3.677717 14 H 4.329204 3.683476 4.343012 2.593156 2.446963 15 H 5.506008 3.727557 3.744074 3.339309 3.012779 16 H 5.369397 3.213018 2.797647 3.822038 4.034548 17 H 3.953188 2.547240 2.585791 3.655193 4.465892 18 C 3.492276 3.219993 4.063719 2.805858 3.452435 19 H 2.959235 3.448114 4.453121 2.832934 3.542583 20 H 4.543028 4.306766 5.080361 3.872364 4.389411 21 C 3.356587 2.847089 3.551407 3.146327 4.023689 22 H 2.694677 2.897354 3.724934 3.304734 4.332488 23 H 4.384239 3.887289 4.461361 4.240323 5.059392 6 7 8 9 10 6 C 0.000000 7 C 2.279331 0.000000 8 O 1.220360 3.404927 0.000000 9 O 3.405251 1.219878 4.434944 0.000000 10 C 2.956291 3.848012 3.515803 4.869298 0.000000 11 C 3.882303 4.176315 4.663639 5.088995 1.402237 12 C 4.201555 3.702411 5.207012 4.356337 2.400206 13 C 3.713851 2.747715 4.779464 3.200875 2.721643 14 H 3.150886 4.575731 3.361508 5.683370 1.104586 15 H 4.631724 5.078629 5.322483 6.027963 2.183060 16 H 5.114011 4.377069 6.166561 4.897227 3.401906 17 H 4.350257 2.795831 5.479233 2.827914 3.810033 18 C 2.977416 3.587814 3.482438 4.396225 1.492661 19 H 2.428686 3.485248 2.648463 4.320749 2.158637 20 H 4.015696 4.670699 4.333613 5.388037 2.126875 21 C 3.418981 2.963153 4.244666 3.429877 2.522394 22 H 3.160981 2.436136 3.959599 2.700417 3.279358 23 H 4.507872 3.956461 5.250859 4.204731 3.269195 11 12 13 14 15 11 C 0.000000 12 C 1.396331 0.000000 13 C 2.401552 1.400555 0.000000 14 H 2.176774 3.401650 3.814345 0.000000 15 H 1.101161 2.171242 3.403536 2.521708 0.000000 16 H 2.169233 1.099218 2.179273 4.315699 2.506271 17 H 3.408145 2.187077 1.100285 4.893231 4.325736 18 C 2.502538 2.891780 2.518416 2.219730 3.483193 19 H 3.403365 3.837983 3.289806 2.508301 4.326513 20 H 2.997959 3.481095 3.263236 2.611003 3.837690 21 C 2.887783 2.484675 1.470681 3.518853 3.984143 22 H 3.821169 3.375656 2.129121 4.162566 4.919660 23 H 3.472287 2.966857 2.089881 4.236731 4.502731 16 17 18 19 20 16 H 0.000000 17 H 2.539927 0.000000 18 C 3.984644 3.497188 0.000000 19 H 4.935536 4.151543 1.125200 0.000000 20 H 4.504291 4.209306 1.127677 1.798386 0.000000 21 C 3.458714 2.176915 1.527474 2.183277 2.180473 22 H 4.294315 2.451016 2.170289 2.275470 2.902422 23 H 3.791596 2.545162 2.182611 2.911850 2.286598 21 22 23 21 C 0.000000 22 H 1.122281 0.000000 23 H 1.123040 1.806276 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 8 0 -2.126682 -0.027898 0.215999 2 6 0 -0.287998 -0.691165 -1.093704 3 1 0 0.099071 -1.314273 -1.903383 4 6 0 -0.299200 0.721277 -1.084690 5 1 0 0.037536 1.379531 -1.891658 6 6 0 -1.454756 1.126599 -0.238056 7 6 0 -1.420034 -1.152418 -0.253084 8 8 0 -1.934938 2.193982 0.107483 9 8 0 -1.797130 -2.238571 0.154559 10 6 0 1.479888 1.360883 0.031461 11 6 0 2.356412 0.567852 -0.722910 12 6 0 2.250049 -0.819877 -0.610510 13 6 0 1.274935 -1.344449 0.247121 14 1 0 1.406022 2.445230 -0.165634 15 1 0 3.001761 1.015039 -1.494988 16 1 0 2.822069 -1.475697 -1.282055 17 1 0 1.023763 -2.415682 0.245607 18 6 0 1.035350 0.893256 1.377472 19 1 0 0.052597 1.368148 1.650875 20 1 0 1.781798 1.268700 2.134779 21 6 0 0.923910 -0.626573 1.481762 22 1 0 -0.120494 -0.896366 1.791516 23 1 0 1.614545 -1.007053 2.281435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222676 0.8774124 0.6723490 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 470.2883773134 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.012693 0.002794 0.006174 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484532995442E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 8 -0.000543500 -0.000238933 0.001645758 2 6 -0.001299923 -0.003119514 -0.003405529 3 1 -0.000079899 0.000732557 0.000191889 4 6 -0.000389662 0.002229396 -0.001554445 5 1 -0.000347278 0.001444460 0.000935061 6 6 0.000545290 -0.001106428 -0.001578688 7 6 -0.001539349 -0.002039631 0.004518816 8 8 -0.000125397 -0.000211115 0.000640318 9 8 0.003402478 0.002324237 -0.001778316 10 6 -0.002973314 0.005961972 -0.002883498 11 6 0.006595930 -0.004418493 0.005259164 12 6 0.000566585 0.002085199 0.004110202 13 6 -0.008106061 0.000062017 -0.017284463 14 1 0.000174303 0.002548222 0.001026423 15 1 0.001212378 0.000310479 0.001187480 16 1 0.000754552 0.000410528 -0.000425431 17 1 -0.001277892 0.002403777 -0.002276764 18 6 -0.001970209 0.000151058 -0.001473092 19 1 -0.000838891 0.000132878 -0.000656724 20 1 0.000276266 0.001101572 -0.001291050 21 6 0.005026973 -0.010777253 0.009506462 22 1 0.001514575 0.001070589 0.002436170 23 1 -0.000577955 -0.001057573 0.003150261 ------------------------------------------------------------------- Cartesian Forces: Max 0.017284463 RMS 0.003621725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013775789 RMS 0.001703529 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07725 -0.00102 0.00300 0.00512 0.00611 Eigenvalues --- 0.01000 0.01202 0.01572 0.01660 0.02291 Eigenvalues --- 0.02354 0.02695 0.02810 0.03053 0.03428 Eigenvalues --- 0.03559 0.03663 0.03751 0.04703 0.05103 Eigenvalues --- 0.05395 0.06690 0.06837 0.06892 0.07356 Eigenvalues --- 0.07488 0.07947 0.08323 0.09463 0.09781 Eigenvalues --- 0.10255 0.11715 0.12486 0.14526 0.15763 Eigenvalues --- 0.16196 0.18705 0.18972 0.19244 0.21347 Eigenvalues --- 0.26261 0.27468 0.29260 0.30802 0.33013 Eigenvalues --- 0.33304 0.35351 0.35855 0.35891 0.36061 Eigenvalues --- 0.36161 0.36402 0.36860 0.37019 0.38112 Eigenvalues --- 0.38950 0.47136 0.47348 0.55247 0.56714 Eigenvalues --- 0.65067 1.01440 1.041231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50075 0.49777 0.17828 -0.15196 0.14669 D6 R17 D78 D55 D61 1 0.14156 0.14012 -0.13537 -0.13202 0.13060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04434 -0.00249 0.00100 -0.07725 2 R2 0.04157 -0.00299 -0.00052 -0.00102 3 R3 -0.00263 -0.00444 -0.00115 0.00300 4 R4 0.02523 -0.10466 0.00120 0.00512 5 R5 0.00736 -0.01865 -0.00308 0.00611 6 R6 -0.33851 0.49777 -0.00080 0.01000 7 R7 -0.00306 -0.00574 -0.00041 0.01202 8 R8 0.01072 -0.02593 -0.00088 0.01572 9 R9 -0.36881 0.50075 0.00156 0.01660 10 R10 -0.00434 -0.00502 0.00054 0.02291 11 R11 0.00079 -0.00296 -0.00064 0.02354 12 R12 0.29947 0.06787 -0.00048 0.02695 13 R13 0.25629 0.04863 0.00058 0.02810 14 R14 0.04027 -0.09026 0.00031 0.03053 15 R15 -0.00560 -0.00396 -0.00021 0.03428 16 R16 0.00935 -0.01822 -0.00017 0.03559 17 R17 -0.23543 0.14012 -0.00024 0.03663 18 R18 -0.00675 0.00632 -0.00058 0.03751 19 R19 0.03892 -0.08077 -0.00010 0.04703 20 R20 -0.00631 0.00883 -0.00028 0.05103 21 R21 -0.00463 0.00139 -0.00033 0.05395 22 R22 0.02256 0.01321 0.00097 0.06690 23 R23 -0.01402 0.00411 0.00084 0.06837 24 R24 -0.01044 0.01051 -0.00007 0.06892 25 R25 -0.15726 0.07086 0.00170 0.07356 26 R26 -0.01375 0.01072 -0.00032 0.07488 27 R27 -0.00939 0.01807 0.00055 0.07947 28 A1 0.05165 -0.01006 0.00016 0.08323 29 A2 0.02550 0.05649 -0.00039 0.09463 30 A3 -0.11324 0.00377 0.00105 0.09781 31 A4 0.00161 -0.10382 0.00066 0.10255 32 A5 0.02755 0.01610 0.00024 0.11715 33 A6 0.04341 -0.00959 -0.00063 0.12486 34 A7 0.06909 -0.03728 -0.00093 0.14526 35 A8 0.02194 0.04908 -0.00005 0.15763 36 A9 0.01713 0.02010 -0.00068 0.16196 37 A10 0.00822 0.00404 0.00113 0.18705 38 A11 -0.10281 0.00472 0.00003 0.18972 39 A12 0.03091 -0.09496 -0.00005 0.19244 40 A13 0.07522 -0.04208 0.00136 0.21347 41 A14 -0.04214 -0.01435 -0.01085 0.26261 42 A15 0.04985 -0.00338 0.00127 0.27468 43 A16 -0.00591 0.01802 0.00742 0.29260 44 A17 -0.04596 -0.01490 -0.00436 0.30802 45 A18 0.05658 -0.00768 0.00331 0.33013 46 A19 -0.01515 0.02309 -0.00819 0.33304 47 A20 -0.07888 0.05641 -0.00046 0.35351 48 A21 -0.05865 0.05218 -0.00099 0.35855 49 A22 0.03090 -0.07844 -0.00059 0.35891 50 A23 0.03101 -0.02117 -0.00330 0.36061 51 A24 0.02666 -0.04482 -0.00826 0.36161 52 A25 0.04661 0.02750 0.00536 0.36402 53 A26 -0.11534 0.02912 0.00078 0.36860 54 A27 0.03427 -0.00135 -0.00235 0.37019 55 A28 0.04490 0.02921 -0.00594 0.38112 56 A29 -0.01767 0.00001 -0.00357 0.38950 57 A30 -0.02548 -0.02932 -0.00120 0.47136 58 A31 0.04255 0.01893 -0.00016 0.47348 59 A32 -0.02386 -0.02641 -0.00658 0.55247 60 A33 -0.01768 0.00370 -0.00038 0.56714 61 A34 0.02569 -0.06756 -0.00079 0.65067 62 A35 0.06004 -0.04537 0.00187 1.01440 63 A36 0.00374 -0.05447 0.00109 1.04123 64 A37 0.04744 0.02480 0.000001000.00000 65 A38 -0.11994 0.02558 0.000001000.00000 66 A39 0.03820 0.01385 0.000001000.00000 67 A40 -0.00127 0.00840 0.000001000.00000 68 A41 -0.00094 -0.02387 0.000001000.00000 69 A42 0.02757 0.02267 0.000001000.00000 70 A43 0.00272 -0.00721 0.000001000.00000 71 A44 -0.02696 -0.00382 0.000001000.00000 72 A45 -0.00214 0.00142 0.000001000.00000 73 A46 -0.07974 0.02998 0.000001000.00000 74 A47 0.03119 0.01742 0.000001000.00000 75 A48 0.00639 0.00285 0.000001000.00000 76 A49 -0.00426 -0.01646 0.000001000.00000 77 A50 -0.03729 0.00557 0.000001000.00000 78 A51 -0.00137 -0.00860 0.000001000.00000 79 A52 0.00505 -0.00238 0.000001000.00000 80 A53 -0.07826 0.03612 0.000001000.00000 81 D1 -0.15414 0.05145 0.000001000.00000 82 D2 -0.08903 0.06256 0.000001000.00000 83 D3 0.15315 -0.05990 0.000001000.00000 84 D4 0.09580 -0.05234 0.000001000.00000 85 D5 -0.00507 0.00383 0.000001000.00000 86 D6 -0.15781 0.14156 0.000001000.00000 87 D7 -0.06149 0.10457 0.000001000.00000 88 D8 0.15183 -0.15196 0.000001000.00000 89 D9 -0.00091 -0.01423 0.000001000.00000 90 D10 0.09541 -0.05122 0.000001000.00000 91 D11 0.04623 -0.11277 0.000001000.00000 92 D12 -0.10651 0.02497 0.000001000.00000 93 D13 -0.01019 -0.01202 0.000001000.00000 94 D14 0.00969 -0.11839 0.000001000.00000 95 D15 0.07826 -0.12567 0.000001000.00000 96 D16 -0.09470 0.04660 0.000001000.00000 97 D17 -0.02612 0.03933 0.000001000.00000 98 D18 -0.01545 0.02595 0.000001000.00000 99 D19 0.05313 0.01868 0.000001000.00000 100 D20 0.12165 0.01190 0.000001000.00000 101 D21 0.06395 0.00173 0.000001000.00000 102 D22 0.00495 0.01444 0.000001000.00000 103 D23 0.08060 -0.00219 0.000001000.00000 104 D24 0.02290 -0.01235 0.000001000.00000 105 D25 -0.03610 0.00036 0.000001000.00000 106 D26 0.01444 -0.00304 0.000001000.00000 107 D27 -0.04326 -0.01320 0.000001000.00000 108 D28 -0.10227 -0.00049 0.000001000.00000 109 D29 0.09584 -0.02269 0.000001000.00000 110 D30 0.01244 -0.03620 0.000001000.00000 111 D31 -0.00160 0.11972 0.000001000.00000 112 D32 -0.08500 0.10621 0.000001000.00000 113 D33 0.04683 -0.01737 0.000001000.00000 114 D34 -0.03657 -0.03088 0.000001000.00000 115 D35 -0.04449 0.00402 0.000001000.00000 116 D36 0.01479 0.01235 0.000001000.00000 117 D37 0.06322 -0.00405 0.000001000.00000 118 D38 -0.07959 -0.01623 0.000001000.00000 119 D39 -0.02031 -0.00790 0.000001000.00000 120 D40 0.02812 -0.02430 0.000001000.00000 121 D41 0.01125 0.00984 0.000001000.00000 122 D42 0.07054 0.01817 0.000001000.00000 123 D43 0.11897 0.00177 0.000001000.00000 124 D44 -0.06639 0.00387 0.000001000.00000 125 D45 0.01997 0.01795 0.000001000.00000 126 D46 0.02002 -0.01170 0.000001000.00000 127 D47 -0.05638 -0.00414 0.000001000.00000 128 D48 0.10061 -0.00834 0.000001000.00000 129 D49 -0.02970 -0.00882 0.000001000.00000 130 D50 0.04121 -0.03521 0.000001000.00000 131 D51 0.05124 -0.03864 0.000001000.00000 132 D52 -0.02266 0.03184 0.000001000.00000 133 D53 -0.01263 0.02841 0.000001000.00000 134 D54 0.07019 -0.12859 0.000001000.00000 135 D55 0.08022 -0.13202 0.000001000.00000 136 D56 -0.01833 0.00050 0.000001000.00000 137 D57 -0.02037 0.01799 0.000001000.00000 138 D58 -0.03451 0.01845 0.000001000.00000 139 D59 -0.04550 0.11265 0.000001000.00000 140 D60 -0.04754 0.13015 0.000001000.00000 141 D61 -0.06168 0.13060 0.000001000.00000 142 D62 0.04007 -0.04845 0.000001000.00000 143 D63 0.03803 -0.03096 0.000001000.00000 144 D64 0.02389 -0.03050 0.000001000.00000 145 D65 0.00402 -0.00862 0.000001000.00000 146 D66 0.01047 -0.03744 0.000001000.00000 147 D67 -0.00664 -0.00799 0.000001000.00000 148 D68 -0.00019 -0.03681 0.000001000.00000 149 D69 -0.07083 0.04716 0.000001000.00000 150 D70 0.02101 -0.04567 0.000001000.00000 151 D71 -0.07232 0.14669 0.000001000.00000 152 D72 -0.07682 0.07876 0.000001000.00000 153 D73 0.01502 -0.01408 0.000001000.00000 154 D74 -0.07831 0.17828 0.000001000.00000 155 D75 0.06112 -0.02944 0.000001000.00000 156 D76 0.03948 -0.00752 0.000001000.00000 157 D77 0.04632 -0.01777 0.000001000.00000 158 D78 0.06008 -0.13537 0.000001000.00000 159 D79 0.03844 -0.11345 0.000001000.00000 160 D80 0.04528 -0.12370 0.000001000.00000 161 D81 -0.02237 0.04710 0.000001000.00000 162 D82 -0.04402 0.06902 0.000001000.00000 163 D83 -0.03718 0.05878 0.000001000.00000 164 D84 -0.10290 0.06159 0.000001000.00000 165 D85 -0.10314 0.03369 0.000001000.00000 166 D86 -0.11808 0.02935 0.000001000.00000 167 D87 0.00151 -0.00031 0.000001000.00000 168 D88 -0.00038 -0.02056 0.000001000.00000 169 D89 0.01610 -0.01600 0.000001000.00000 170 D90 -0.00070 0.02416 0.000001000.00000 171 D91 -0.00259 0.00391 0.000001000.00000 172 D92 0.01389 0.00847 0.000001000.00000 173 D93 -0.01399 0.01411 0.000001000.00000 174 D94 -0.01588 -0.00614 0.000001000.00000 175 D95 0.00060 -0.00158 0.000001000.00000 176 D96 0.02146 -0.05499 0.000001000.00000 177 D97 0.03949 -0.02721 0.000001000.00000 178 D98 0.02049 -0.03576 0.000001000.00000 RFO step: Lambda0=1.303379235D-05 Lambda=-3.34567662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06024956 RMS(Int)= 0.00277060 Iteration 2 RMS(Cart)= 0.00313488 RMS(Int)= 0.00102015 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00102012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66613 -0.00002 0.00000 -0.00153 -0.00135 2.66478 R2 2.66172 0.00048 0.00000 0.00310 0.00249 2.66421 R3 2.06462 0.00026 0.00000 0.00005 0.00005 2.06467 R4 2.66927 -0.00334 0.00000 -0.00860 -0.00804 2.66123 R5 2.80349 0.00360 0.00000 0.01515 0.01545 2.81895 R6 4.08257 -0.00104 0.00000 0.00965 0.01102 4.09360 R7 2.06827 -0.00151 0.00000 -0.00569 -0.00569 2.06258 R8 2.81333 0.00035 0.00000 0.00139 0.00220 2.81553 R9 4.14882 -0.00029 0.00000 -0.02999 -0.03004 4.11878 R10 2.30615 0.00054 0.00000 0.00064 0.00063 2.30678 R11 2.30523 0.00200 0.00000 0.00276 0.00299 2.30823 R12 5.00487 -0.00096 0.00000 -0.16343 -0.16281 4.84206 R13 5.10305 0.00207 0.00000 0.02380 0.02256 5.12561 R14 2.64984 -0.00841 0.00000 -0.02981 -0.02972 2.62012 R15 2.08737 -0.00262 0.00000 -0.00869 -0.00869 2.07868 R16 2.82072 -0.00304 0.00000 -0.01983 -0.02068 2.80004 R17 2.63868 -0.00005 0.00000 0.00086 0.00087 2.63956 R18 2.08089 -0.00164 0.00000 -0.00605 -0.00605 2.07484 R19 2.64667 -0.00663 0.00000 -0.02175 -0.02185 2.62481 R20 2.07722 0.00008 0.00000 0.00161 0.00161 2.07883 R21 2.07924 0.00223 0.00000 0.00793 0.00793 2.08717 R22 2.77918 0.01378 0.00000 0.05894 0.05890 2.83809 R23 2.12632 -0.00151 0.00000 -0.00469 -0.00456 2.12177 R24 2.13100 -0.00144 0.00000 -0.00285 -0.00285 2.12815 R25 2.88651 -0.00473 0.00000 -0.02071 -0.02099 2.86552 R26 2.12080 0.00275 0.00000 0.00847 0.00701 2.12781 R27 2.12224 0.00221 0.00000 0.00700 0.00700 2.12924 A1 1.88303 -0.00040 0.00000 -0.00093 -0.00094 1.88209 A2 2.18687 0.00000 0.00000 0.00773 0.00815 2.19502 A3 2.10940 0.00116 0.00000 0.00676 0.00651 2.11591 A4 1.60199 -0.00093 0.00000 0.00949 0.00979 1.61178 A5 1.87678 -0.00101 0.00000 -0.00857 -0.00903 1.86775 A6 1.87984 0.00044 0.00000 -0.02202 -0.02269 1.85715 A7 1.67734 0.00044 0.00000 0.00013 0.00079 1.67813 A8 2.20713 -0.00117 0.00000 -0.01102 -0.01087 2.19627 A9 1.85670 0.00171 0.00000 0.00999 0.00952 1.86622 A10 1.86307 -0.00055 0.00000 0.01596 0.01578 1.87885 A11 2.08790 -0.00050 0.00000 0.01198 0.01225 2.10015 A12 1.52108 0.00115 0.00000 0.00657 0.00675 1.52783 A13 1.83439 -0.00105 0.00000 -0.04744 -0.04729 1.78711 A14 1.90699 -0.00020 0.00000 -0.00152 -0.00185 1.90514 A15 2.02328 0.00008 0.00000 -0.00241 -0.00448 2.01879 A16 2.35260 0.00012 0.00000 0.00491 0.00655 2.35915 A17 1.90002 -0.00009 0.00000 0.00340 0.00290 1.90291 A18 2.03138 -0.00037 0.00000 -0.00625 -0.00572 2.02566 A19 2.34908 0.00050 0.00000 0.00626 0.00515 2.35423 A20 1.15599 0.00002 0.00000 0.09222 0.09197 1.24796 A21 1.12418 -0.00027 0.00000 -0.11568 -0.11565 1.00853 A22 1.63913 -0.00041 0.00000 0.00741 0.00846 1.64759 A23 1.71236 -0.00033 0.00000 -0.01833 -0.01785 1.69451 A24 1.69697 0.00124 0.00000 0.02730 0.02552 1.72249 A25 2.09554 -0.00020 0.00000 0.00405 0.00408 2.09963 A26 2.08760 0.00141 0.00000 -0.00220 -0.00306 2.08454 A27 2.03592 -0.00138 0.00000 -0.00796 -0.00720 2.02872 A28 2.06138 0.00292 0.00000 0.00132 0.00052 2.06190 A29 2.11049 -0.00194 0.00000 -0.00376 -0.00341 2.10707 A30 2.09981 -0.00097 0.00000 0.00280 0.00335 2.10316 A31 2.06527 -0.00194 0.00000 -0.00561 -0.00660 2.05866 A32 2.09917 0.00149 0.00000 0.00543 0.00580 2.10497 A33 2.10942 0.00035 0.00000 -0.00355 -0.00321 2.10620 A34 1.58118 0.00116 0.00000 0.02739 0.02853 1.60970 A35 1.69956 0.00004 0.00000 0.00457 0.00535 1.70491 A36 1.77292 -0.00159 0.00000 -0.04658 -0.04844 1.72448 A37 2.12087 -0.00042 0.00000 -0.02086 -0.02106 2.09981 A38 2.09142 -0.00061 0.00000 0.01191 0.01124 2.10266 A39 2.00634 0.00113 0.00000 0.01331 0.01430 2.02064 A40 1.92517 -0.00052 0.00000 -0.00991 -0.01095 1.91422 A41 1.87984 0.00027 0.00000 -0.00567 -0.00464 1.87520 A42 1.97688 0.00063 0.00000 0.00176 -0.00118 1.97570 A43 1.84881 0.00013 0.00000 0.00508 0.00496 1.85377 A44 1.91732 0.00011 0.00000 0.01849 0.02094 1.93826 A45 1.91103 -0.00067 0.00000 -0.01015 -0.00949 1.90154 A46 2.27241 0.00086 0.00000 -0.04802 -0.05300 2.21940 A47 1.99429 -0.00238 0.00000 -0.01306 -0.01698 1.97731 A48 1.91398 0.00044 0.00000 0.00601 0.00615 1.92013 A49 1.86045 0.00172 0.00000 0.02155 0.02380 1.88426 A50 1.90279 0.00143 0.00000 0.01998 0.02194 1.92473 A51 1.91862 -0.00066 0.00000 -0.01879 -0.01799 1.90063 A52 1.86954 -0.00046 0.00000 -0.01659 -0.01756 1.85198 A53 2.12936 -0.00025 0.00000 0.04520 0.04443 2.17379 D1 0.04400 -0.00043 0.00000 -0.02668 -0.02656 0.01744 D2 -3.12048 -0.00008 0.00000 0.00941 0.00923 -3.11125 D3 -0.04796 0.00005 0.00000 0.05120 0.05154 0.00358 D4 3.02633 0.00064 0.00000 0.09392 0.09385 3.12018 D5 0.04391 -0.00007 0.00000 0.02735 0.02715 0.07106 D6 2.64582 0.00002 0.00000 0.05297 0.05304 2.69886 D7 -1.68535 -0.00065 0.00000 0.01066 0.01052 -1.67483 D8 -2.60859 -0.00069 0.00000 0.01399 0.01437 -2.59422 D9 -0.00668 -0.00059 0.00000 0.03962 0.04026 0.03358 D10 1.94534 -0.00127 0.00000 -0.00269 -0.00226 1.94308 D11 1.88411 -0.00095 0.00000 0.02595 0.02567 1.90977 D12 -1.79717 -0.00086 0.00000 0.05158 0.05156 -1.74561 D13 0.15485 -0.00154 0.00000 0.00927 0.00904 0.16389 D14 -2.64458 0.00013 0.00000 -0.07081 -0.07103 -2.71561 D15 0.58171 -0.00056 0.00000 -0.12384 -0.12404 0.45766 D16 0.03395 0.00036 0.00000 -0.05757 -0.05812 -0.02417 D17 -3.02295 -0.00032 0.00000 -0.11060 -0.11113 -3.13408 D18 1.96720 0.00076 0.00000 -0.08320 -0.08420 1.88300 D19 -1.08970 0.00008 0.00000 -0.13622 -0.13721 -1.22691 D20 1.06164 0.00076 0.00000 0.00588 0.00621 1.06785 D21 -1.06597 0.00100 0.00000 0.02222 0.02214 -1.04383 D22 -3.11567 0.00020 0.00000 0.01861 0.01751 -3.09815 D23 -1.17387 0.00103 0.00000 -0.00024 -0.00021 -1.17407 D24 2.98171 0.00127 0.00000 0.01610 0.01572 2.99743 D25 0.93202 0.00047 0.00000 0.01250 0.01110 0.94312 D26 -3.10454 0.00184 0.00000 0.01409 0.01433 -3.09021 D27 1.05103 0.00208 0.00000 0.03043 0.03026 1.08129 D28 -0.99866 0.00129 0.00000 0.02682 0.02563 -0.97303 D29 -0.02268 0.00064 0.00000 -0.00933 -0.01002 -0.03270 D30 -3.13527 0.00021 0.00000 -0.05490 -0.05552 3.09240 D31 2.62343 0.00041 0.00000 0.00571 0.00564 2.62907 D32 -0.48915 -0.00002 0.00000 -0.03986 -0.03986 -0.52901 D33 -1.99455 0.00100 0.00000 -0.01086 -0.01107 -2.00562 D34 1.17605 0.00057 0.00000 -0.05642 -0.05657 1.11948 D35 0.90037 -0.00014 0.00000 -0.01071 -0.01063 0.88974 D36 3.01450 -0.00049 0.00000 -0.00807 -0.00773 3.00677 D37 -1.20319 -0.00170 0.00000 -0.01406 -0.01351 -1.21669 D38 -1.32191 0.00080 0.00000 -0.00395 -0.00426 -1.32617 D39 0.79222 0.00045 0.00000 -0.00131 -0.00135 0.79086 D40 2.85772 -0.00076 0.00000 -0.00731 -0.00713 2.85058 D41 2.86774 0.00109 0.00000 -0.01362 -0.01445 2.85329 D42 -1.30132 0.00074 0.00000 -0.01098 -0.01154 -1.31286 D43 0.76418 -0.00047 0.00000 -0.01698 -0.01732 0.74686 D44 1.68145 -0.00035 0.00000 -0.00736 -0.00469 1.67676 D45 -1.49059 0.00010 0.00000 0.04049 0.04305 -1.44754 D46 -1.45265 0.00154 0.00000 0.07261 0.07404 -1.37861 D47 1.59946 0.00227 0.00000 0.12903 0.13018 1.72964 D48 0.72874 -0.00039 0.00000 -0.14881 -0.14722 0.58152 D49 -1.07323 0.00112 0.00000 -0.09241 -0.09038 -1.16361 D50 -1.17102 -0.00051 0.00000 -0.02118 -0.02130 -1.19232 D51 1.80868 -0.00048 0.00000 -0.01836 -0.01779 1.79089 D52 -2.94626 0.00016 0.00000 -0.00497 -0.00630 -2.95256 D53 0.03344 0.00019 0.00000 -0.00215 -0.00279 0.03065 D54 0.58481 0.00093 0.00000 0.01457 0.01287 0.59767 D55 -2.71868 0.00096 0.00000 0.01739 0.01638 -2.70230 D56 -0.99714 0.00008 0.00000 -0.11200 -0.11250 -1.10964 D57 -3.00723 0.00004 0.00000 -0.10965 -0.11013 -3.11736 D58 1.15995 0.00029 0.00000 -0.09403 -0.09429 1.06566 D59 -2.71977 -0.00048 0.00000 -0.13642 -0.13695 -2.85672 D60 1.55332 -0.00052 0.00000 -0.13407 -0.13458 1.41874 D61 -0.56269 -0.00027 0.00000 -0.11845 -0.11874 -0.68142 D62 0.79833 0.00004 0.00000 -0.12010 -0.12097 0.67735 D63 -1.21177 0.00000 0.00000 -0.11775 -0.11860 -1.33037 D64 2.95541 0.00025 0.00000 -0.10214 -0.10276 2.85265 D65 0.00083 0.00067 0.00000 0.05008 0.05001 0.05085 D66 2.99735 -0.00008 0.00000 0.02104 0.02145 3.01880 D67 -2.97989 0.00074 0.00000 0.04791 0.04716 -2.93273 D68 0.01662 -0.00001 0.00000 0.01887 0.01860 0.03522 D69 1.22261 -0.00082 0.00000 -0.03557 -0.03566 1.18695 D70 2.95106 -0.00010 0.00000 -0.01539 -0.01460 2.93646 D71 -0.58784 0.00043 0.00000 0.00055 0.00197 -0.58587 D72 -1.77301 -0.00016 0.00000 -0.00713 -0.00786 -1.78087 D73 -0.04457 0.00056 0.00000 0.01306 0.01320 -0.03136 D74 2.69972 0.00109 0.00000 0.02899 0.02978 2.72949 D75 -1.13998 -0.00085 0.00000 -0.11616 -0.11580 -1.25578 D76 1.00211 -0.00035 0.00000 -0.09473 -0.09462 0.90749 D77 3.02031 0.00026 0.00000 -0.09958 -0.09915 2.92116 D78 0.56090 -0.00061 0.00000 -0.10848 -0.10863 0.45227 D79 2.70299 -0.00010 0.00000 -0.08706 -0.08745 2.61554 D80 -1.56200 0.00050 0.00000 -0.09191 -0.09198 -1.65398 D81 -2.95307 -0.00042 0.00000 -0.10107 -0.10050 -3.05358 D82 -0.81098 0.00008 0.00000 -0.07964 -0.07932 -0.89030 D83 1.20722 0.00068 0.00000 -0.08449 -0.08385 1.12337 D84 0.51435 -0.00009 0.00000 0.14362 0.14137 0.65571 D85 2.54391 0.00005 0.00000 0.13479 0.13316 2.67707 D86 -1.67690 -0.00061 0.00000 0.13521 0.13577 -1.54112 D87 0.00198 0.00068 0.00000 0.15559 0.15447 0.15645 D88 -2.14618 0.00070 0.00000 0.14172 0.14187 -2.00431 D89 2.09256 0.00080 0.00000 0.16087 0.16085 2.25340 D90 2.16337 0.00055 0.00000 0.15796 0.15528 2.31865 D91 0.01521 0.00056 0.00000 0.14409 0.14268 0.15789 D92 -2.02924 0.00067 0.00000 0.16324 0.16166 -1.86759 D93 -2.09636 0.00039 0.00000 0.16879 0.16771 -1.92865 D94 2.03866 0.00040 0.00000 0.15492 0.15511 2.19378 D95 -0.00579 0.00051 0.00000 0.17407 0.17409 0.16830 D96 -0.20624 0.00064 0.00000 0.09207 0.09511 -0.11112 D97 1.98918 -0.00108 0.00000 0.09345 0.09320 2.08238 D98 -2.21865 -0.00136 0.00000 0.07260 0.07355 -2.14511 Item Value Threshold Converged? Maximum Force 0.013776 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.337230 0.001800 NO RMS Displacement 0.060781 0.001200 NO Predicted change in Energy=-2.547237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.029378 0.210400 0.351399 2 6 0 0.217816 0.707635 -1.082231 3 1 0 -0.201136 1.270749 -1.919555 4 6 0 0.314022 -0.694906 -0.999599 5 1 0 0.040765 -1.401575 -1.785254 6 6 0 1.440567 -0.998592 -0.073035 7 6 0 1.315514 1.270615 -0.243573 8 8 0 1.931862 -2.016481 0.388079 9 8 0 1.689189 2.397338 0.044233 10 6 0 -1.415662 -1.411356 0.116374 11 6 0 -2.335252 -0.719578 -0.657063 12 6 0 -2.350363 0.674600 -0.572988 13 6 0 -1.401365 1.288500 0.234369 14 1 0 -1.248249 -2.485894 -0.048893 15 1 0 -2.927418 -1.238176 -1.422509 16 1 0 -2.980581 1.269747 -1.250322 17 1 0 -1.248691 2.381175 0.183044 18 6 0 -1.050645 -0.889707 1.454334 19 1 0 -0.105172 -1.382007 1.807007 20 1 0 -1.857663 -1.208038 2.172419 21 6 0 -0.925262 0.620980 1.492660 22 1 0 0.139031 0.918910 1.708003 23 1 0 -1.540239 1.016579 2.349897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363112 0.000000 3 H 3.355110 1.092579 0.000000 4 C 2.363730 1.408263 2.230583 0.000000 5 H 3.334417 2.230327 2.686609 1.091469 0.000000 6 C 1.410143 2.329121 3.354806 1.489915 2.248007 7 C 1.409841 1.491722 2.260341 2.331916 3.338019 8 O 2.229316 3.538442 4.547607 2.507911 2.945800 9 O 2.234453 2.507779 2.949406 3.541559 4.527258 10 C 3.814922 2.931727 3.579632 2.179565 2.395301 11 C 4.575134 2.955649 3.179582 2.671441 2.717240 12 C 4.500235 2.618389 2.605344 3.025970 3.390809 13 C 3.598055 2.166238 2.465817 2.898125 3.659935 14 H 4.262988 3.662753 4.325296 2.559721 2.419143 15 H 5.460307 3.714090 3.738231 3.313749 2.994727 16 H 5.365391 3.251764 2.858880 3.844104 4.068249 17 H 3.935270 2.559746 2.598335 3.647326 4.454895 18 C 3.451556 3.254943 4.095407 2.814613 3.456604 19 H 3.034940 3.580311 4.575324 2.919738 3.595278 20 H 4.520749 4.309311 5.062877 3.878302 4.393708 21 C 3.193892 2.818545 3.548206 3.078755 3.970977 22 H 2.432236 2.799330 3.660421 3.156918 4.194896 23 H 4.169662 3.868553 4.481743 4.193637 5.044455 6 7 8 9 10 6 C 0.000000 7 C 2.279040 0.000000 8 O 1.220695 3.403509 0.000000 9 O 3.407037 1.221462 4.433837 0.000000 10 C 2.892109 3.844718 3.412611 4.914413 0.000000 11 C 3.830893 4.178509 4.580670 5.138396 1.386509 12 C 4.173808 3.728593 5.148108 4.434724 2.387488 13 C 3.660855 2.758655 4.696480 3.288951 2.702471 14 H 3.072845 4.552158 3.244133 5.699400 1.099987 15 H 4.577966 5.068175 5.243719 6.056514 2.164153 16 H 5.106654 4.412480 6.133168 4.975348 3.391923 17 H 4.326720 2.826746 5.431144 2.941202 3.796789 18 C 2.924183 3.626098 3.361824 4.505523 1.481719 19 H 2.463915 3.641379 2.562308 4.539885 2.139273 20 H 3.995529 4.695721 4.265905 5.487082 2.112824 21 C 3.266735 2.908196 4.042209 3.476886 2.503007 22 H 2.922825 2.305745 3.684150 2.712355 3.221877 23 H 4.337824 3.865999 5.010356 4.201403 3.301365 11 12 13 14 15 11 C 0.000000 12 C 1.396793 0.000000 13 C 2.387294 1.388991 0.000000 14 H 2.161323 3.387928 3.788104 0.000000 15 H 1.097958 2.171035 3.384993 2.502644 0.000000 16 H 2.173895 1.100071 2.167622 4.306884 2.514390 17 H 3.391322 2.167409 1.104482 4.872592 4.300654 18 C 2.477328 2.871647 2.521092 2.201488 3.452525 19 H 3.388763 3.864569 3.359303 2.443267 4.291333 20 H 2.910782 3.365166 3.193267 2.634109 3.750839 21 C 2.899393 2.510118 1.501850 3.483299 3.995410 22 H 3.794767 3.385217 2.163565 4.074790 4.884284 23 H 3.562036 3.052296 2.137449 4.255205 4.608605 16 17 18 19 20 16 H 0.000000 17 H 2.507839 0.000000 18 C 3.962709 3.514835 0.000000 19 H 4.964579 4.255165 1.122790 0.000000 20 H 4.372131 4.148603 1.126171 1.798615 0.000000 21 C 3.488436 2.217653 1.516366 2.187080 2.162580 22 H 4.313555 2.527744 2.179626 2.315957 2.954044 23 H 3.885906 2.577280 2.162329 2.847343 2.254147 21 22 23 21 C 0.000000 22 H 1.125990 0.000000 23 H 1.126744 1.800420 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 8 0 -2.081331 0.108694 0.240049 2 6 0 -0.321883 -0.749399 -1.083702 3 1 0 0.037389 -1.440534 -1.849851 4 6 0 -0.241492 0.655458 -1.139538 5 1 0 0.132861 1.241171 -1.981028 6 6 0 -1.336951 1.187101 -0.280950 7 6 0 -1.496714 -1.085720 -0.228193 8 8 0 -1.703784 2.298816 0.064909 9 8 0 -2.014883 -2.123167 0.155439 10 6 0 1.544708 1.259159 -0.046130 11 6 0 2.383121 0.385246 -0.721220 12 6 0 2.220383 -0.984728 -0.502782 13 6 0 1.187157 -1.392877 0.330978 14 1 0 1.517434 2.324379 -0.319140 15 1 0 3.049640 0.747731 -1.514864 16 1 0 2.782292 -1.717795 -1.100299 17 1 0 0.898531 -2.457825 0.380597 18 6 0 1.092887 0.922385 1.324247 19 1 0 0.211090 1.560751 1.599164 20 1 0 1.920740 1.207932 2.032331 21 6 0 0.776892 -0.549738 1.504159 22 1 0 -0.320191 -0.690466 1.715007 23 1 0 1.321551 -0.931396 2.413684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281395 0.8885543 0.6793502 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 471.4768193673 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 0.022572 0.006206 0.034426 Ang= 4.77 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) = -0.488566822183E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 8 -0.000636926 0.000717979 -0.001711822 2 6 0.004949245 -0.000491523 0.000943248 3 1 0.000283757 0.000636903 0.000996542 4 6 0.002069447 0.001011942 -0.001872853 5 1 -0.000495592 -0.000866532 -0.000336022 6 6 -0.000642868 -0.000464685 0.000767604 7 6 -0.000894024 0.001652821 -0.000268964 8 8 0.000087071 -0.000438645 -0.001439626 9 8 -0.000089456 -0.001911657 -0.001855431 10 6 0.000977480 -0.005975678 -0.000535246 11 6 -0.004522471 0.000576160 -0.003859182 12 6 -0.001970559 0.000911997 -0.001868620 13 6 0.003914440 0.001875881 0.009594437 14 1 0.000278996 -0.001950314 0.000129397 15 1 -0.000946349 -0.000132249 -0.001063904 16 1 0.000219720 -0.000409463 -0.000266437 17 1 0.000052794 -0.001354065 0.000912763 18 6 0.001352792 -0.001504646 0.004364781 19 1 0.001449986 0.001288864 0.001222753 20 1 -0.000437499 -0.000636152 0.000434944 21 6 -0.002845001 0.007093749 -0.004166517 22 1 -0.002202606 -0.000208322 0.001378866 23 1 0.000047625 0.000577632 -0.001500710 ------------------------------------------------------------------- Cartesian Forces: Max 0.009594437 RMS 0.002315852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006336865 RMS 0.001201234 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 44 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07836 -0.00055 0.00293 0.00533 0.00635 Eigenvalues --- 0.00921 0.01146 0.01502 0.01664 0.02275 Eigenvalues --- 0.02359 0.02683 0.02824 0.03073 0.03412 Eigenvalues --- 0.03554 0.03636 0.03713 0.04711 0.05141 Eigenvalues --- 0.05338 0.06583 0.06873 0.06960 0.07381 Eigenvalues --- 0.07460 0.07902 0.08399 0.09376 0.09678 Eigenvalues --- 0.10351 0.11646 0.12199 0.14575 0.15716 Eigenvalues --- 0.16169 0.18279 0.19019 0.19438 0.21369 Eigenvalues --- 0.26430 0.27656 0.29155 0.30795 0.32779 Eigenvalues --- 0.33608 0.35343 0.35854 0.35892 0.36067 Eigenvalues --- 0.36213 0.36428 0.36856 0.37018 0.38091 Eigenvalues --- 0.38944 0.47078 0.47321 0.55354 0.56761 Eigenvalues --- 0.64961 1.00473 1.047881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50375 0.49886 0.17434 -0.15473 0.14732 D6 R17 D78 D15 D60 1 0.14508 0.14037 -0.13595 -0.13089 0.13015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04928 -0.00298 0.00221 -0.07836 2 R2 0.04398 -0.00326 -0.00107 -0.00055 3 R3 -0.00216 -0.00465 -0.00064 0.00293 4 R4 0.01847 -0.10443 0.00151 0.00533 5 R5 0.00477 -0.01974 -0.00032 0.00635 6 R6 -0.32880 0.49886 -0.00137 0.00921 7 R7 -0.00196 -0.00610 0.00094 0.01146 8 R8 0.00919 -0.02509 -0.00042 0.01502 9 R9 -0.34762 0.50375 -0.00101 0.01664 10 R10 -0.00652 -0.00457 -0.00023 0.02275 11 R11 0.00461 -0.00324 0.00045 0.02359 12 R12 0.31613 0.00921 -0.00016 0.02683 13 R13 0.25932 0.02886 0.00028 0.02824 14 R14 0.04053 -0.09317 -0.00003 0.03073 15 R15 -0.00374 -0.00381 0.00021 0.03412 16 R16 0.00935 -0.01959 -0.00011 0.03554 17 R17 -0.24012 0.14037 -0.00004 0.03636 18 R18 -0.00494 0.00596 -0.00077 0.03713 19 R19 0.03780 -0.08257 0.00073 0.04711 20 R20 -0.00533 0.00866 -0.00038 0.05141 21 R21 -0.00457 0.00183 -0.00066 0.05338 22 R22 0.01179 0.01502 -0.00040 0.06583 23 R23 -0.01039 0.00398 -0.00034 0.06873 24 R24 -0.00829 0.01045 0.00034 0.06960 25 R25 -0.16475 0.07101 -0.00134 0.07381 26 R26 -0.01277 0.01183 -0.00009 0.07460 27 R27 -0.00840 0.01845 0.00085 0.07902 28 A1 0.04894 -0.00858 -0.00072 0.08399 29 A2 0.03121 0.05405 0.00015 0.09376 30 A3 -0.11564 0.00425 -0.00015 0.09678 31 A4 -0.00789 -0.09666 -0.00078 0.10351 32 A5 0.03111 0.01661 0.00010 0.11646 33 A6 0.04756 -0.01009 0.00031 0.12199 34 A7 0.06539 -0.04526 0.00112 0.14575 35 A8 0.02860 0.04778 0.00008 0.15716 36 A9 0.01715 0.02041 0.00050 0.16169 37 A10 0.00464 0.00306 -0.00035 0.18279 38 A11 -0.10356 0.00460 0.00064 0.19019 39 A12 0.02169 -0.09613 -0.00036 0.19438 40 A13 0.08017 -0.04422 -0.00161 0.21369 41 A14 -0.04430 -0.01453 0.00789 0.26430 42 A15 0.04850 -0.00430 -0.00250 0.27656 43 A16 -0.00520 0.01857 -0.00139 0.29155 44 A17 -0.05136 -0.01384 0.00209 0.30795 45 A18 0.05995 -0.00908 -0.00063 0.32779 46 A19 -0.01047 0.02314 0.00546 0.33608 47 A20 -0.09285 0.06456 0.00006 0.35343 48 A21 -0.04668 0.04644 0.00010 0.35854 49 A22 0.02647 -0.07296 0.00045 0.35892 50 A23 0.03082 -0.02086 0.00104 0.36067 51 A24 0.02034 -0.05127 0.00429 0.36213 52 A25 0.04995 0.02598 -0.00408 0.36428 53 A26 -0.11630 0.03353 -0.00156 0.36856 54 A27 0.03555 -0.00152 0.00150 0.37018 55 A28 0.04781 0.02820 0.00206 0.38091 56 A29 -0.01824 0.00072 0.00207 0.38944 57 A30 -0.02858 -0.02845 0.00155 0.47078 58 A31 0.04610 0.01966 0.00038 0.47321 59 A32 -0.02717 -0.02678 0.00830 0.55354 60 A33 -0.01787 0.00335 0.00107 0.56761 61 A34 0.01550 -0.06404 0.00016 0.64961 62 A35 0.05474 -0.04503 -0.00220 1.00473 63 A36 0.00910 -0.05744 -0.00096 1.04788 64 A37 0.05397 0.02269 0.000001000.00000 65 A38 -0.12361 0.02510 0.000001000.00000 66 A39 0.04008 0.01368 0.000001000.00000 67 A40 0.00089 0.00221 0.000001000.00000 68 A41 0.00284 -0.02321 0.000001000.00000 69 A42 0.02575 0.02593 0.000001000.00000 70 A43 -0.00211 -0.00558 0.000001000.00000 71 A44 -0.02711 -0.00278 0.000001000.00000 72 A45 -0.00098 0.00069 0.000001000.00000 73 A46 -0.05701 0.03622 0.000001000.00000 74 A47 0.04086 0.01219 0.000001000.00000 75 A48 0.00452 0.00697 0.000001000.00000 76 A49 -0.01092 -0.01527 0.000001000.00000 77 A50 -0.04511 0.00920 0.000001000.00000 78 A51 -0.00113 -0.00974 0.000001000.00000 79 A52 0.01068 -0.00533 0.000001000.00000 80 A53 -0.08780 0.03749 0.000001000.00000 81 D1 -0.15807 0.04793 0.000001000.00000 82 D2 -0.09337 0.06474 0.000001000.00000 83 D3 0.15261 -0.05670 0.000001000.00000 84 D4 0.08932 -0.04900 0.000001000.00000 85 D5 -0.00712 0.00296 0.000001000.00000 86 D6 -0.15287 0.14508 0.000001000.00000 87 D7 -0.05216 0.10525 0.000001000.00000 88 D8 0.13909 -0.15473 0.000001000.00000 89 D9 -0.00665 -0.01261 0.000001000.00000 90 D10 0.09405 -0.05243 0.000001000.00000 91 D11 0.03744 -0.10687 0.000001000.00000 92 D12 -0.10830 0.03524 0.000001000.00000 93 D13 -0.00760 -0.00458 0.000001000.00000 94 D14 0.00322 -0.12200 0.000001000.00000 95 D15 0.08223 -0.13089 0.000001000.00000 96 D16 -0.08898 0.04327 0.000001000.00000 97 D17 -0.00998 0.03438 0.000001000.00000 98 D18 -0.00761 0.01977 0.000001000.00000 99 D19 0.07139 0.01089 0.000001000.00000 100 D20 0.12406 0.00771 0.000001000.00000 101 D21 0.05946 0.00190 0.000001000.00000 102 D22 0.00224 0.01219 0.000001000.00000 103 D23 0.07994 -0.00834 0.000001000.00000 104 D24 0.01533 -0.01415 0.000001000.00000 105 D25 -0.04188 -0.00386 0.000001000.00000 106 D26 0.01332 -0.00790 0.000001000.00000 107 D27 -0.05129 -0.01370 0.000001000.00000 108 D28 -0.10850 -0.00341 0.000001000.00000 109 D29 0.10275 -0.02133 0.000001000.00000 110 D30 0.02050 -0.04316 0.000001000.00000 111 D31 0.01063 0.12627 0.000001000.00000 112 D32 -0.07162 0.10444 0.000001000.00000 113 D33 0.05729 -0.01348 0.000001000.00000 114 D34 -0.02496 -0.03531 0.000001000.00000 115 D35 -0.04774 -0.00376 0.000001000.00000 116 D36 0.01346 0.00529 0.000001000.00000 117 D37 0.06218 -0.01267 0.000001000.00000 118 D38 -0.08701 -0.02007 0.000001000.00000 119 D39 -0.02581 -0.01102 0.000001000.00000 120 D40 0.02291 -0.02898 0.000001000.00000 121 D41 0.00797 0.00082 0.000001000.00000 122 D42 0.06917 0.00987 0.000001000.00000 123 D43 0.11789 -0.00809 0.000001000.00000 124 D44 -0.07325 -0.00161 0.000001000.00000 125 D45 0.01363 0.02132 0.000001000.00000 126 D46 0.01693 -0.00207 0.000001000.00000 127 D47 -0.06778 0.00727 0.000001000.00000 128 D48 0.11515 -0.02284 0.000001000.00000 129 D49 -0.02484 -0.01956 0.000001000.00000 130 D50 0.04349 -0.03204 0.000001000.00000 131 D51 0.04809 -0.03125 0.000001000.00000 132 D52 -0.01834 0.03198 0.000001000.00000 133 D53 -0.01374 0.03277 0.000001000.00000 134 D54 0.05918 -0.12840 0.000001000.00000 135 D55 0.06378 -0.12761 0.000001000.00000 136 D56 -0.01055 0.00410 0.000001000.00000 137 D57 -0.01005 0.02212 0.000001000.00000 138 D58 -0.02659 0.02111 0.000001000.00000 139 D59 -0.02416 0.11214 0.000001000.00000 140 D60 -0.02366 0.13015 0.000001000.00000 141 D61 -0.04020 0.12914 0.000001000.00000 142 D62 0.04512 -0.04779 0.000001000.00000 143 D63 0.04563 -0.02977 0.000001000.00000 144 D64 0.02908 -0.03079 0.000001000.00000 145 D65 -0.00203 -0.00604 0.000001000.00000 146 D66 0.00317 -0.02992 0.000001000.00000 147 D67 -0.00758 -0.00957 0.000001000.00000 148 D68 -0.00237 -0.03344 0.000001000.00000 149 D69 -0.06504 0.04508 0.000001000.00000 150 D70 0.01601 -0.04268 0.000001000.00000 151 D71 -0.06532 0.14732 0.000001000.00000 152 D72 -0.06929 0.07211 0.000001000.00000 153 D73 0.01176 -0.01566 0.000001000.00000 154 D74 -0.06957 0.17434 0.000001000.00000 155 D75 0.06823 -0.03072 0.000001000.00000 156 D76 0.04236 -0.00445 0.000001000.00000 157 D77 0.05138 -0.01559 0.000001000.00000 158 D78 0.06281 -0.13595 0.000001000.00000 159 D79 0.03694 -0.10968 0.000001000.00000 160 D80 0.04596 -0.12082 0.000001000.00000 161 D81 -0.01002 0.04757 0.000001000.00000 162 D82 -0.03588 0.07383 0.000001000.00000 163 D83 -0.02686 0.06269 0.000001000.00000 164 D84 -0.11921 0.07579 0.000001000.00000 165 D85 -0.11658 0.04668 0.000001000.00000 166 D86 -0.13358 0.04270 0.000001000.00000 167 D87 -0.00954 0.00375 0.000001000.00000 168 D88 -0.01088 -0.02138 0.000001000.00000 169 D89 0.00224 -0.01448 0.000001000.00000 170 D90 -0.01002 0.02401 0.000001000.00000 171 D91 -0.01137 -0.00112 0.000001000.00000 172 D92 0.00176 0.00577 0.000001000.00000 173 D93 -0.02884 0.01602 0.000001000.00000 174 D94 -0.03018 -0.00910 0.000001000.00000 175 D95 -0.01706 -0.00221 0.000001000.00000 176 D96 0.01030 -0.04590 0.000001000.00000 177 D97 0.03376 -0.01870 0.000001000.00000 178 D98 0.01500 -0.02850 0.000001000.00000 RFO step: Lambda0=6.238386288D-05 Lambda=-2.16876750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.07115245 RMS(Int)= 0.00383835 Iteration 2 RMS(Cart)= 0.00374915 RMS(Int)= 0.00187823 Iteration 3 RMS(Cart)= 0.00002157 RMS(Int)= 0.00187812 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00187812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66478 0.00001 0.00000 -0.00032 0.00123 2.66602 R2 2.66421 -0.00114 0.00000 0.00048 0.00266 2.66687 R3 2.06467 -0.00054 0.00000 0.00091 0.00091 2.06558 R4 2.66123 0.00138 0.00000 0.00048 -0.00115 2.66008 R5 2.81895 -0.00311 0.00000 -0.00050 0.00036 2.81931 R6 4.09360 0.00303 0.00000 0.01255 0.01145 4.10505 R7 2.06258 0.00093 0.00000 0.00081 0.00081 2.06339 R8 2.81553 -0.00091 0.00000 0.00038 0.00013 2.81566 R9 4.11878 0.00187 0.00000 -0.00198 -0.00457 4.11421 R10 2.30678 -0.00059 0.00000 -0.00039 0.00231 2.30909 R11 2.30823 -0.00215 0.00000 -0.00065 0.00133 2.30956 R12 4.84206 0.00155 0.00000 0.22736 0.22774 5.06980 R13 5.12561 0.00072 0.00000 -0.09403 -0.09379 5.03181 R14 2.62012 0.00634 0.00000 0.00433 0.00508 2.62520 R15 2.07868 0.00193 0.00000 0.00129 0.00129 2.07996 R16 2.80004 0.00542 0.00000 0.00324 0.00266 2.80270 R17 2.63956 0.00248 0.00000 -0.00088 0.00088 2.64044 R18 2.07484 0.00131 0.00000 0.00139 0.00139 2.07623 R19 2.62481 0.00480 0.00000 0.00493 0.00585 2.63066 R20 2.07883 -0.00018 0.00000 -0.00027 -0.00027 2.07856 R21 2.08717 -0.00137 0.00000 -0.00175 -0.00175 2.08542 R22 2.83809 -0.00578 0.00000 -0.00902 -0.01039 2.82769 R23 2.12177 0.00155 0.00000 0.00048 -0.00031 2.12146 R24 2.12815 0.00077 0.00000 0.00015 0.00015 2.12830 R25 2.86552 0.00474 0.00000 0.00523 0.00281 2.86832 R26 2.12781 -0.00125 0.00000 -0.00044 -0.00092 2.12689 R27 2.12924 -0.00096 0.00000 -0.00025 -0.00025 2.12899 A1 1.88209 0.00066 0.00000 -0.00129 -0.00101 1.88108 A2 2.19502 0.00013 0.00000 0.00382 0.00367 2.19869 A3 2.11591 -0.00111 0.00000 -0.00569 -0.00483 2.11108 A4 1.61178 0.00013 0.00000 -0.03888 -0.03717 1.57461 A5 1.86775 0.00099 0.00000 -0.00172 -0.00173 1.86603 A6 1.85715 0.00001 0.00000 0.01523 0.01290 1.87005 A7 1.67813 -0.00030 0.00000 0.03760 0.03635 1.71448 A8 2.19627 0.00090 0.00000 0.00234 0.00195 2.19822 A9 1.86622 -0.00103 0.00000 0.00145 0.00302 1.86924 A10 1.87885 0.00084 0.00000 0.00147 -0.00080 1.87805 A11 2.10015 0.00021 0.00000 0.00091 0.00067 2.10082 A12 1.52783 -0.00095 0.00000 0.01892 0.02110 1.54893 A13 1.78711 0.00013 0.00000 -0.03326 -0.03574 1.75136 A14 1.90514 -0.00034 0.00000 0.00045 -0.00100 1.90413 A15 2.01879 0.00024 0.00000 0.00405 0.00710 2.02589 A16 2.35915 0.00011 0.00000 -0.00421 -0.00601 2.35314 A17 1.90291 -0.00030 0.00000 0.00232 0.00134 1.90425 A18 2.02566 0.00053 0.00000 -0.00200 -0.00075 2.02491 A19 2.35423 -0.00023 0.00000 -0.00008 -0.00042 2.35382 A20 1.24796 0.00072 0.00000 -0.08867 -0.09255 1.15541 A21 1.00853 0.00077 0.00000 0.08065 0.07755 1.08608 A22 1.64759 -0.00007 0.00000 -0.02840 -0.02623 1.62136 A23 1.69451 0.00036 0.00000 0.00149 0.00158 1.69609 A24 1.72249 -0.00062 0.00000 0.02384 0.02040 1.74289 A25 2.09963 0.00031 0.00000 0.00296 0.00324 2.10287 A26 2.08454 -0.00084 0.00000 0.00340 0.00315 2.08769 A27 2.02872 0.00066 0.00000 -0.00474 -0.00433 2.02439 A28 2.06190 -0.00181 0.00000 0.00328 0.00221 2.06411 A29 2.10707 0.00140 0.00000 -0.00182 -0.00131 2.10576 A30 2.10316 0.00036 0.00000 -0.00291 -0.00256 2.10060 A31 2.05866 0.00121 0.00000 0.00165 0.00070 2.05937 A32 2.10497 -0.00103 0.00000 -0.00208 -0.00179 2.10318 A33 2.10620 -0.00017 0.00000 0.00074 0.00125 2.10745 A34 1.60970 -0.00084 0.00000 0.00041 0.00250 1.61220 A35 1.70491 0.00022 0.00000 -0.00666 -0.00611 1.69880 A36 1.72448 0.00086 0.00000 0.01077 0.00722 1.73170 A37 2.09981 0.00002 0.00000 0.00338 0.00381 2.10362 A38 2.10266 0.00069 0.00000 -0.00725 -0.00740 2.09526 A39 2.02064 -0.00077 0.00000 0.00218 0.00222 2.02286 A40 1.91422 0.00007 0.00000 0.01290 0.01422 1.92843 A41 1.87520 -0.00004 0.00000 -0.00476 -0.00547 1.86972 A42 1.97570 -0.00072 0.00000 0.00632 0.00571 1.98141 A43 1.85377 0.00018 0.00000 -0.00419 -0.00176 1.85200 A44 1.93826 0.00026 0.00000 -0.01227 -0.01636 1.92190 A45 1.90154 0.00030 0.00000 0.00144 0.00346 1.90499 A46 2.21940 -0.00120 0.00000 -0.02342 -0.03286 2.18655 A47 1.97731 0.00146 0.00000 0.00446 0.00385 1.98117 A48 1.92013 -0.00012 0.00000 0.00539 0.00547 1.92560 A49 1.88426 -0.00103 0.00000 -0.00774 -0.00786 1.87639 A50 1.92473 -0.00125 0.00000 -0.00399 -0.00648 1.91825 A51 1.90063 0.00062 0.00000 0.00004 0.00177 1.90239 A52 1.85198 0.00027 0.00000 0.00150 0.00319 1.85517 A53 2.17379 -0.00036 0.00000 0.03374 0.02871 2.20251 D1 0.01744 0.00038 0.00000 -0.02451 -0.02353 -0.00610 D2 -3.11125 0.00011 0.00000 -0.04293 -0.04080 3.13113 D3 0.00358 -0.00012 0.00000 0.00665 0.00583 0.00940 D4 3.12018 0.00011 0.00000 0.01432 0.01220 3.13238 D5 0.07106 0.00000 0.00000 -0.04748 -0.04750 0.02356 D6 2.69886 0.00012 0.00000 -0.03805 -0.03605 2.66281 D7 -1.67483 0.00018 0.00000 -0.07454 -0.07557 -1.75040 D8 -2.59422 0.00027 0.00000 -0.03797 -0.03974 -2.63396 D9 0.03358 0.00039 0.00000 -0.02854 -0.02829 0.00529 D10 1.94308 0.00045 0.00000 -0.06503 -0.06781 1.87527 D11 1.90977 0.00024 0.00000 -0.08471 -0.08449 1.82528 D12 -1.74561 0.00037 0.00000 -0.07528 -0.07304 -1.81865 D13 0.16389 0.00042 0.00000 -0.11178 -0.11256 0.05133 D14 -2.71561 -0.00030 0.00000 0.02049 0.01945 -2.69616 D15 0.45766 -0.00060 0.00000 0.01079 0.01137 0.46904 D16 -0.02417 -0.00018 0.00000 0.01458 0.01492 -0.00925 D17 -3.13408 -0.00049 0.00000 0.00488 0.00684 -3.12724 D18 1.88300 -0.00007 0.00000 0.04408 0.04183 1.92483 D19 -1.22691 -0.00037 0.00000 0.03438 0.03376 -1.19316 D20 1.06785 -0.00002 0.00000 0.08500 0.08580 1.15365 D21 -1.04383 0.00009 0.00000 0.08233 0.08225 -0.96158 D22 -3.09815 0.00063 0.00000 0.07918 0.07979 -3.01836 D23 -1.17407 -0.00021 0.00000 0.09240 0.09334 -1.08073 D24 2.99743 -0.00011 0.00000 0.08973 0.08979 3.08723 D25 0.94312 0.00044 0.00000 0.08658 0.08733 1.03044 D26 -3.09021 -0.00116 0.00000 0.07765 0.07866 -3.01155 D27 1.08129 -0.00106 0.00000 0.07498 0.07511 1.15640 D28 -0.97303 -0.00051 0.00000 0.07183 0.07265 -0.90038 D29 -0.03270 -0.00045 0.00000 0.03372 0.03299 0.00029 D30 3.09240 -0.00011 0.00000 0.05737 0.05502 -3.13577 D31 2.62907 -0.00006 0.00000 0.04301 0.04407 2.67315 D32 -0.52901 0.00028 0.00000 0.06666 0.06609 -0.46292 D33 -2.00562 -0.00105 0.00000 0.04566 0.04768 -1.95794 D34 1.11948 -0.00071 0.00000 0.06932 0.06970 1.18918 D35 0.88974 0.00050 0.00000 0.10318 0.10257 0.99230 D36 3.00677 0.00087 0.00000 0.10099 0.10125 3.10802 D37 -1.21669 0.00150 0.00000 0.10174 0.10181 -1.11488 D38 -1.32617 -0.00027 0.00000 0.09349 0.09274 -1.23344 D39 0.79086 0.00010 0.00000 0.09131 0.09142 0.88229 D40 2.85058 0.00073 0.00000 0.09205 0.09199 2.94257 D41 2.85329 -0.00027 0.00000 0.09086 0.09044 2.94372 D42 -1.31286 0.00009 0.00000 0.08867 0.08912 -1.22374 D43 0.74686 0.00072 0.00000 0.08942 0.08968 0.83654 D44 1.67676 -0.00062 0.00000 -0.10029 -0.10038 1.57638 D45 -1.44754 -0.00097 0.00000 -0.12505 -0.12348 -1.57102 D46 -1.37861 -0.00110 0.00000 -0.09122 -0.09023 -1.46885 D47 1.72964 -0.00079 0.00000 -0.08095 -0.08171 1.64793 D48 0.58152 0.00071 0.00000 0.20651 0.20439 0.78591 D49 -1.16361 0.00007 0.00000 0.15891 0.15947 -1.00415 D50 -1.19232 0.00051 0.00000 -0.01157 -0.00881 -1.20114 D51 1.79089 0.00021 0.00000 -0.02214 -0.02048 1.77041 D52 -2.95256 0.00007 0.00000 0.00342 0.00473 -2.94782 D53 0.03065 -0.00023 0.00000 -0.00715 -0.00693 0.02372 D54 0.59767 -0.00042 0.00000 0.00002 -0.00005 0.59763 D55 -2.70230 -0.00072 0.00000 -0.01055 -0.01171 -2.71401 D56 -1.10964 -0.00008 0.00000 0.04490 0.04976 -1.05988 D57 -3.11736 -0.00030 0.00000 0.04579 0.04753 -3.06983 D58 1.06566 -0.00021 0.00000 0.04334 0.04344 1.10910 D59 -2.85672 0.00059 0.00000 0.06312 0.06757 -2.78915 D60 1.41874 0.00036 0.00000 0.06401 0.06535 1.48409 D61 -0.68142 0.00046 0.00000 0.06156 0.06126 -0.62016 D62 0.67735 0.00017 0.00000 0.05818 0.06137 0.73872 D63 -1.33037 -0.00005 0.00000 0.05907 0.05914 -1.27123 D64 2.85265 0.00004 0.00000 0.05662 0.05505 2.90771 D65 0.05085 -0.00054 0.00000 -0.03008 -0.03033 0.02052 D66 3.01880 -0.00052 0.00000 -0.02804 -0.02913 2.98967 D67 -2.93273 -0.00034 0.00000 -0.01964 -0.01882 -2.95155 D68 0.03522 -0.00032 0.00000 -0.01759 -0.01762 0.01760 D69 1.18695 0.00012 0.00000 0.01035 0.00748 1.19444 D70 2.93646 -0.00013 0.00000 0.00330 0.00241 2.93887 D71 -0.58587 -0.00049 0.00000 -0.00135 -0.00126 -0.58713 D72 -1.78087 0.00019 0.00000 0.00860 0.00660 -1.77426 D73 -0.03136 -0.00006 0.00000 0.00155 0.00153 -0.02984 D74 2.72949 -0.00042 0.00000 -0.00310 -0.00214 2.72735 D75 -1.25578 0.00088 0.00000 0.05605 0.05642 -1.19936 D76 0.90749 0.00021 0.00000 0.05820 0.05494 0.96243 D77 2.92116 -0.00010 0.00000 0.05855 0.05723 2.97839 D78 0.45227 0.00058 0.00000 0.06144 0.06200 0.51427 D79 2.61554 -0.00008 0.00000 0.06359 0.06052 2.67606 D80 -1.65398 -0.00040 0.00000 0.06393 0.06281 -1.59117 D81 -3.05358 0.00039 0.00000 0.05736 0.05896 -2.99462 D82 -0.89030 -0.00028 0.00000 0.05951 0.05747 -0.83283 D83 1.12337 -0.00060 0.00000 0.05985 0.05976 1.18313 D84 0.65571 -0.00084 0.00000 -0.19245 -0.18920 0.46651 D85 2.67707 -0.00075 0.00000 -0.19388 -0.18951 2.48756 D86 -1.54112 -0.00014 0.00000 -0.20124 -0.19508 -1.73621 D87 0.15645 -0.00056 0.00000 -0.08446 -0.08493 0.07152 D88 -2.00431 -0.00051 0.00000 -0.09176 -0.08996 -2.09426 D89 2.25340 -0.00050 0.00000 -0.09135 -0.09117 2.16223 D90 2.31865 -0.00081 0.00000 -0.07217 -0.07461 2.24404 D91 0.15789 -0.00076 0.00000 -0.07946 -0.07963 0.07826 D92 -1.86759 -0.00075 0.00000 -0.07906 -0.08085 -1.94843 D93 -1.92865 -0.00026 0.00000 -0.08348 -0.08406 -2.01271 D94 2.19378 -0.00021 0.00000 -0.09078 -0.08908 2.10469 D95 0.16830 -0.00020 0.00000 -0.09037 -0.09030 0.07800 D96 -0.11112 -0.00123 0.00000 -0.13917 -0.14185 -0.25298 D97 2.08238 -0.00034 0.00000 -0.13242 -0.13764 1.94474 D98 -2.14511 -0.00010 0.00000 -0.13360 -0.13712 -2.28222 Item Value Threshold Converged? Maximum Force 0.006337 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.363127 0.001800 NO RMS Displacement 0.071656 0.001200 NO Predicted change in Energy=-1.766784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.039323 0.102205 0.344849 2 6 0 0.233439 0.723174 -1.051175 3 1 0 -0.160453 1.342717 -1.860985 4 6 0 0.292168 -0.683208 -1.039550 5 1 0 -0.028898 -1.344875 -1.846614 6 6 0 1.431299 -1.066862 -0.159069 7 6 0 1.343370 1.211189 -0.181863 8 8 0 1.926957 -2.125817 0.195921 9 8 0 1.743432 2.311315 0.169365 10 6 0 -1.382242 -1.402338 0.151741 11 6 0 -2.317508 -0.745453 -0.637973 12 6 0 -2.354177 0.650728 -0.597148 13 6 0 -1.432610 1.305067 0.215537 14 1 0 -1.194827 -2.478518 0.016887 15 1 0 -2.898382 -1.294333 -1.391925 16 1 0 -2.976917 1.213893 -1.307698 17 1 0 -1.293368 2.397098 0.138616 18 6 0 -1.014013 -0.839140 1.473436 19 1 0 -0.025337 -1.248184 1.813277 20 1 0 -1.776677 -1.208285 2.215403 21 6 0 -0.987931 0.678265 1.499455 22 1 0 0.042000 1.039196 1.774646 23 1 0 -1.678202 1.043084 2.311666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365524 0.000000 3 H 3.353146 1.093058 0.000000 4 C 2.363469 1.407656 2.232486 0.000000 5 H 3.342766 2.231226 2.690848 1.091897 0.000000 6 C 1.410795 2.331298 3.352053 1.489985 2.248838 7 C 1.411249 1.491915 2.257926 2.330105 3.344843 8 O 2.235819 3.541187 4.540801 2.506002 2.933801 9 O 2.235736 2.508384 2.947079 3.540454 4.535752 10 C 3.742732 2.928350 3.616513 2.177147 2.414180 11 C 4.546035 2.972360 3.241774 2.641126 2.656662 12 C 4.526707 2.628144 2.624606 2.996372 3.309157 13 C 3.676671 2.172297 2.435517 2.916048 3.639377 14 H 4.150592 3.664906 4.381572 2.559365 2.473292 15 H 5.417345 3.740955 3.830184 3.267606 2.905725 16 H 5.397168 3.257759 2.873185 3.789171 3.940627 17 H 4.051653 2.559055 2.528560 3.659274 4.420677 18 C 3.388613 3.220346 4.075222 2.836463 3.499851 19 H 2.871001 3.486876 4.497913 2.925513 3.661169 20 H 4.447269 4.294372 5.073138 3.892369 4.424180 21 C 3.290779 2.828335 3.524028 3.152588 4.026043 22 H 2.628986 2.849875 3.653891 3.308921 4.336167 23 H 4.309711 3.881419 4.450209 4.253597 5.070882 6 7 8 9 10 6 C 0.000000 7 C 2.279861 0.000000 8 O 1.221917 3.408651 0.000000 9 O 3.408427 1.222166 4.441006 0.000000 10 C 2.850466 3.790880 3.387650 4.854005 0.000000 11 C 3.792915 4.175944 4.540514 5.146538 1.389197 12 C 4.179934 3.762769 5.163939 4.487259 2.391772 13 C 3.737425 2.805851 4.801878 3.331952 2.708625 14 H 2.986683 4.482844 3.146743 5.621310 1.100669 15 H 4.507528 5.072903 5.147477 6.081510 2.166391 16 H 5.094463 4.464571 6.120663 5.066334 3.393762 17 H 4.417176 2.908861 5.552526 3.038167 3.800499 18 C 2.948980 3.535693 3.454981 4.385142 1.483126 19 H 2.458620 3.449994 2.682822 4.301282 2.150734 20 H 3.993648 4.619029 4.317068 5.381916 2.109961 21 C 3.413040 2.923321 4.249547 3.449107 2.510124 22 H 3.178818 2.356072 4.007835 2.662722 3.259352 23 H 4.497266 3.921205 5.245521 4.231483 3.276120 11 12 13 14 15 11 C 0.000000 12 C 1.397258 0.000000 13 C 2.390848 1.392086 0.000000 14 H 2.166280 3.393127 3.796250 0.000000 15 H 1.098694 2.170505 3.389587 2.507816 0.000000 16 H 2.173106 1.099928 2.171046 4.308628 2.510869 17 H 3.395229 2.171745 1.103557 4.878131 4.306425 18 C 2.483128 2.881504 2.520943 2.200407 3.459529 19 H 3.393437 3.852208 3.324497 2.471527 4.304630 20 H 2.940827 3.420508 3.230291 2.604902 3.778682 21 C 2.891945 2.502625 1.496351 3.493722 3.987612 22 H 3.817457 3.393815 2.162402 4.122350 4.911046 23 H 3.508269 3.011990 2.126666 4.230998 4.546312 16 17 18 19 20 16 H 0.000000 17 H 2.515181 0.000000 18 C 3.975254 3.511840 0.000000 19 H 4.951175 4.207193 1.122626 0.000000 20 H 4.440694 4.188725 1.126249 1.797356 0.000000 21 C 3.481820 2.213496 1.517852 2.176299 2.166511 22 H 4.318011 2.510717 2.175784 2.288697 2.924555 23 H 3.849108 2.589131 2.164842 2.868844 2.255577 21 22 23 21 C 0.000000 22 H 1.125504 0.000000 23 H 1.126611 1.802082 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 8 0 -2.080694 0.027448 0.264315 2 6 0 -0.299067 -0.714770 -1.103392 3 1 0 0.067138 -1.367252 -1.900221 4 6 0 -0.278100 0.692704 -1.111940 5 1 0 0.087992 1.323405 -1.924609 6 6 0 -1.402385 1.152852 -0.249210 7 6 0 -1.443495 -1.126617 -0.239405 8 8 0 -1.840742 2.243164 0.085668 9 8 0 -1.908756 -2.197166 0.122738 10 6 0 1.422405 1.333199 0.087234 11 6 0 2.326770 0.613124 -0.683146 12 6 0 2.283835 -0.782159 -0.622536 13 6 0 1.318595 -1.371515 0.189175 14 1 0 1.297646 2.416187 -0.064572 15 1 0 2.945317 1.117313 -1.438343 16 1 0 2.880714 -1.389860 -1.318436 17 1 0 1.118455 -2.454928 0.125935 18 6 0 1.009674 0.810916 1.412578 19 1 0 0.042429 1.280078 1.736021 20 1 0 1.784591 1.147061 2.157526 21 6 0 0.897368 -0.702051 1.459392 22 1 0 -0.154061 -1.000156 1.728447 23 1 0 1.557710 -1.093510 2.283989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201809 0.8838715 0.6771987 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 470.7921976007 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 -0.031538 -0.003878 -0.027728 Ang= -4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500766235137E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002152170 0.000210982 -0.002006228 2 6 0.004476568 -0.000134393 0.000822148 3 1 0.000524877 0.000133218 0.000821338 4 6 0.002707775 0.000507578 -0.000663428 5 1 -0.000263338 -0.000535592 -0.000168456 6 6 0.000753012 -0.001468447 0.000599967 7 6 -0.000471964 0.001797121 0.001019198 8 8 -0.001388537 0.002976201 -0.000970603 9 8 -0.000706976 -0.003415491 -0.002133419 10 6 -0.000189938 -0.003725359 -0.001035245 11 6 -0.002671679 -0.000189002 -0.002576119 12 6 0.000080802 0.001847527 0.000368785 13 6 0.000767778 0.000164617 0.004842451 14 1 0.000168831 -0.001385537 -0.000114165 15 1 -0.000686197 -0.000125846 -0.000576823 16 1 0.000180219 -0.000304861 0.000043718 17 1 -0.000199623 -0.000978615 0.000636075 18 6 0.001014927 -0.000530356 0.003817288 19 1 0.001280938 -0.000244632 -0.000121139 20 1 -0.000357314 -0.000232391 0.000555427 21 6 -0.001684755 0.004860536 -0.002650863 22 1 -0.001414496 0.000356677 0.000200101 23 1 0.000231260 0.000416063 -0.000710008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860536 RMS 0.001659588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084888 RMS 0.000899802 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 20 21 29 33 34 44 45 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07675 0.00084 0.00129 0.00433 0.00568 Eigenvalues --- 0.00974 0.01017 0.01444 0.01665 0.02277 Eigenvalues --- 0.02352 0.02685 0.02869 0.03030 0.03418 Eigenvalues --- 0.03502 0.03609 0.03683 0.04723 0.05144 Eigenvalues --- 0.05361 0.06702 0.06857 0.06960 0.07417 Eigenvalues --- 0.07458 0.07941 0.08371 0.09280 0.09707 Eigenvalues --- 0.10255 0.11624 0.12211 0.14583 0.15700 Eigenvalues --- 0.16156 0.18625 0.18991 0.19242 0.21453 Eigenvalues --- 0.26827 0.27592 0.29349 0.30901 0.32987 Eigenvalues --- 0.33507 0.35365 0.35855 0.35893 0.36088 Eigenvalues --- 0.36259 0.36493 0.36880 0.37030 0.38174 Eigenvalues --- 0.39059 0.47207 0.47412 0.55411 0.56765 Eigenvalues --- 0.65075 1.01327 1.039931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50780 0.50162 0.17294 -0.14947 0.14562 D6 R17 D78 D54 D60 1 0.14096 0.13987 -0.13867 -0.13107 0.12850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04473 -0.00256 0.00219 -0.07675 2 R2 0.04313 -0.00349 0.00015 0.00084 3 R3 -0.00286 -0.00445 0.00047 0.00129 4 R4 0.02518 -0.10524 0.00028 0.00433 5 R5 0.00665 -0.01857 0.00000 0.00568 6 R6 -0.34304 0.50162 -0.00009 0.00974 7 R7 -0.00259 -0.00605 0.00056 0.01017 8 R8 0.00697 -0.02368 0.00019 0.01444 9 R9 -0.37324 0.50780 -0.00040 0.01665 10 R10 -0.00433 -0.00494 -0.00001 0.02277 11 R11 -0.00023 -0.00304 0.00008 0.02352 12 R12 0.29202 0.04807 -0.00022 0.02685 13 R13 0.26494 0.03738 0.00022 0.02869 14 R14 0.04408 -0.09239 -0.00012 0.03030 15 R15 -0.00492 -0.00393 0.00028 0.03418 16 R16 0.01409 -0.02095 0.00018 0.03502 17 R17 -0.23188 0.13987 -0.00008 0.03609 18 R18 -0.00646 0.00603 -0.00026 0.03683 19 R19 0.04438 -0.08486 0.00036 0.04723 20 R20 -0.00675 0.00869 0.00009 0.05144 21 R21 -0.00560 0.00171 -0.00041 0.05361 22 R22 0.01463 0.01555 -0.00019 0.06702 23 R23 -0.01235 0.00351 -0.00046 0.06857 24 R24 -0.01056 0.01063 0.00007 0.06960 25 R25 -0.15494 0.07042 -0.00059 0.07417 26 R26 -0.01562 0.01090 0.00004 0.07458 27 R27 -0.01065 0.01834 0.00130 0.07941 28 A1 0.04818 -0.00903 0.00006 0.08371 29 A2 0.02516 0.05190 -0.00021 0.09280 30 A3 -0.11011 0.00477 0.00004 0.09707 31 A4 0.00551 -0.09584 -0.00010 0.10255 32 A5 0.02389 0.01777 0.00106 0.11624 33 A6 0.04294 -0.00960 -0.00014 0.12211 34 A7 0.07035 -0.04322 0.00102 0.14583 35 A8 0.02109 0.04698 0.00009 0.15700 36 A9 0.01973 0.01884 0.00032 0.16156 37 A10 0.00786 0.00251 0.00044 0.18625 38 A11 -0.10280 0.00197 0.00006 0.18991 39 A12 0.02878 -0.09382 0.00019 0.19242 40 A13 0.07953 -0.03961 -0.00111 0.21453 41 A14 -0.04544 -0.01286 0.00632 0.26827 42 A15 0.05546 -0.00781 -0.00224 0.27592 43 A16 -0.00970 0.02075 0.00024 0.29349 44 A17 -0.04767 -0.01413 0.00090 0.30901 45 A18 0.05877 -0.00887 -0.00099 0.32987 46 A19 -0.01245 0.02319 0.00357 0.33507 47 A20 -0.08162 0.06380 0.00009 0.35365 48 A21 -0.05225 0.05048 0.00006 0.35855 49 A22 0.03564 -0.07516 0.00038 0.35893 50 A23 0.03351 -0.01848 0.00079 0.36088 51 A24 0.02181 -0.04911 0.00272 0.36259 52 A25 0.04666 0.02459 -0.00308 0.36493 53 A26 -0.11604 0.03200 -0.00138 0.36880 54 A27 0.03372 -0.00015 0.00096 0.37030 55 A28 0.04213 0.03021 0.00110 0.38174 56 A29 -0.01637 0.00006 -0.00117 0.39059 57 A30 -0.02378 -0.02894 -0.00085 0.47207 58 A31 0.04383 0.01828 0.00033 0.47412 59 A32 -0.02436 -0.02596 0.00472 0.55411 60 A33 -0.01746 0.00387 0.00026 0.56765 61 A34 0.02152 -0.06737 -0.00162 0.65075 62 A35 0.06157 -0.04738 -0.00253 1.01327 63 A36 0.01077 -0.05488 -0.00411 1.03993 64 A37 0.04863 0.02430 0.000001000.00000 65 A38 -0.12052 0.02588 0.000001000.00000 66 A39 0.03678 0.01316 0.000001000.00000 67 A40 0.00189 0.00557 0.000001000.00000 68 A41 -0.00100 -0.02240 0.000001000.00000 69 A42 0.02705 0.02258 0.000001000.00000 70 A43 0.00373 -0.00990 0.000001000.00000 71 A44 -0.03241 0.00001 0.000001000.00000 72 A45 0.00028 0.00128 0.000001000.00000 73 A46 -0.07004 0.03028 0.000001000.00000 74 A47 0.03232 0.01609 0.000001000.00000 75 A48 0.00382 0.00495 0.000001000.00000 76 A49 -0.00524 -0.01755 0.000001000.00000 77 A50 -0.03827 0.00916 0.000001000.00000 78 A51 0.00026 -0.01109 0.000001000.00000 79 A52 0.00642 -0.00377 0.000001000.00000 80 A53 -0.08837 0.03856 0.000001000.00000 81 D1 -0.14596 0.05276 0.000001000.00000 82 D2 -0.08336 0.06798 0.000001000.00000 83 D3 0.14535 -0.06164 0.000001000.00000 84 D4 0.08428 -0.05302 0.000001000.00000 85 D5 -0.00455 0.00544 0.000001000.00000 86 D6 -0.16055 0.14096 0.000001000.00000 87 D7 -0.05895 0.10530 0.000001000.00000 88 D8 0.15524 -0.14947 0.000001000.00000 89 D9 -0.00075 -0.01395 0.000001000.00000 90 D10 0.10085 -0.04961 0.000001000.00000 91 D11 0.05017 -0.10442 0.000001000.00000 92 D12 -0.10582 0.03110 0.000001000.00000 93 D13 -0.00423 -0.00457 0.000001000.00000 94 D14 0.01854 -0.11400 0.000001000.00000 95 D15 0.09500 -0.12429 0.000001000.00000 96 D16 -0.08881 0.04704 0.000001000.00000 97 D17 -0.01235 0.03675 0.000001000.00000 98 D18 -0.00924 0.02504 0.000001000.00000 99 D19 0.06723 0.01476 0.000001000.00000 100 D20 0.11068 0.01205 0.000001000.00000 101 D21 0.04971 0.00517 0.000001000.00000 102 D22 -0.00649 0.01612 0.000001000.00000 103 D23 0.07089 -0.00356 0.000001000.00000 104 D24 0.00992 -0.01044 0.000001000.00000 105 D25 -0.04628 0.00050 0.000001000.00000 106 D26 0.00642 -0.00358 0.000001000.00000 107 D27 -0.05456 -0.01045 0.000001000.00000 108 D28 -0.11075 0.00049 0.000001000.00000 109 D29 0.09048 -0.02334 0.000001000.00000 110 D30 0.01099 -0.04248 0.000001000.00000 111 D31 -0.01507 0.11824 0.000001000.00000 112 D32 -0.09455 0.09911 0.000001000.00000 113 D33 0.04315 -0.01606 0.000001000.00000 114 D34 -0.03634 -0.03519 0.000001000.00000 115 D35 -0.05524 0.00171 0.000001000.00000 116 D36 0.00310 0.01084 0.000001000.00000 117 D37 0.05222 -0.00576 0.000001000.00000 118 D38 -0.09056 -0.01319 0.000001000.00000 119 D39 -0.03222 -0.00406 0.000001000.00000 120 D40 0.01690 -0.02066 0.000001000.00000 121 D41 0.00196 0.00678 0.000001000.00000 122 D42 0.06030 0.01590 0.000001000.00000 123 D43 0.10941 -0.00069 0.000001000.00000 124 D44 -0.05010 0.00208 0.000001000.00000 125 D45 0.03328 0.02221 0.000001000.00000 126 D46 0.02124 -0.00891 0.000001000.00000 127 D47 -0.06028 0.00189 0.000001000.00000 128 D48 0.08913 -0.01153 0.000001000.00000 129 D49 -0.03932 -0.00561 0.000001000.00000 130 D50 0.04538 -0.03500 0.000001000.00000 131 D51 0.05630 -0.02894 0.000001000.00000 132 D52 -0.02276 0.02842 0.000001000.00000 133 D53 -0.01184 0.03448 0.000001000.00000 134 D54 0.07067 -0.13107 0.000001000.00000 135 D55 0.08159 -0.12501 0.000001000.00000 136 D56 -0.00934 -0.00271 0.000001000.00000 137 D57 -0.01418 0.01864 0.000001000.00000 138 D58 -0.03048 0.01855 0.000001000.00000 139 D59 -0.03361 0.10714 0.000001000.00000 140 D60 -0.03846 0.12850 0.000001000.00000 141 D61 -0.05476 0.12841 0.000001000.00000 142 D62 0.05082 -0.05056 0.000001000.00000 143 D63 0.04598 -0.02921 0.000001000.00000 144 D64 0.02967 -0.02930 0.000001000.00000 145 D65 -0.00139 -0.00320 0.000001000.00000 146 D66 0.01002 -0.02738 0.000001000.00000 147 D67 -0.01300 -0.01215 0.000001000.00000 148 D68 -0.00159 -0.03633 0.000001000.00000 149 D69 -0.06932 0.04541 0.000001000.00000 150 D70 0.02283 -0.04732 0.000001000.00000 151 D71 -0.07479 0.14562 0.000001000.00000 152 D72 -0.08007 0.07273 0.000001000.00000 153 D73 0.01209 -0.02000 0.000001000.00000 154 D74 -0.08554 0.17294 0.000001000.00000 155 D75 0.06764 -0.03212 0.000001000.00000 156 D76 0.04404 -0.00436 0.000001000.00000 157 D77 0.05076 -0.01608 0.000001000.00000 158 D78 0.06981 -0.13867 0.000001000.00000 159 D79 0.04622 -0.11091 0.000001000.00000 160 D80 0.05294 -0.12263 0.000001000.00000 161 D81 -0.01887 0.04789 0.000001000.00000 162 D82 -0.04247 0.07565 0.000001000.00000 163 D83 -0.03575 0.06393 0.000001000.00000 164 D84 -0.09509 0.07102 0.000001000.00000 165 D85 -0.09325 0.04190 0.000001000.00000 166 D86 -0.10771 0.03780 0.000001000.00000 167 D87 -0.00797 0.00604 0.000001000.00000 168 D88 -0.00716 -0.01929 0.000001000.00000 169 D89 0.00644 -0.01356 0.000001000.00000 170 D90 -0.01064 0.03018 0.000001000.00000 171 D91 -0.00982 0.00484 0.000001000.00000 172 D92 0.00377 0.01058 0.000001000.00000 173 D93 -0.02433 0.01898 0.000001000.00000 174 D94 -0.02351 -0.00635 0.000001000.00000 175 D95 -0.00991 -0.00062 0.000001000.00000 176 D96 0.02742 -0.05411 0.000001000.00000 177 D97 0.04411 -0.02331 0.000001000.00000 178 D98 0.02809 -0.03379 0.000001000.00000 RFO step: Lambda0=6.236790538D-05 Lambda=-6.02781689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02002728 RMS(Int)= 0.00044639 Iteration 2 RMS(Cart)= 0.00047658 RMS(Int)= 0.00016824 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00016824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66602 -0.00127 0.00000 -0.00190 -0.00207 2.66395 R2 2.66687 -0.00178 0.00000 -0.00279 -0.00288 2.66399 R3 2.06558 -0.00072 0.00000 -0.00119 -0.00119 2.06439 R4 2.66008 0.00054 0.00000 0.00473 0.00475 2.66484 R5 2.81931 -0.00324 0.00000 -0.00868 -0.00862 2.81069 R6 4.10505 0.00260 0.00000 -0.00542 -0.00539 4.09965 R7 2.06339 0.00053 0.00000 0.00109 0.00109 2.06448 R8 2.81566 -0.00167 0.00000 -0.00464 -0.00458 2.81108 R9 4.11421 0.00165 0.00000 -0.00862 -0.00869 4.10552 R10 2.30909 -0.00306 0.00000 -0.00284 -0.00287 2.30622 R11 2.30956 -0.00334 0.00000 -0.00299 -0.00317 2.30638 R12 5.06980 0.00019 0.00000 -0.02387 -0.02387 5.04592 R13 5.03181 -0.00010 0.00000 0.05615 0.05634 5.08816 R14 2.62520 0.00357 0.00000 0.00939 0.00943 2.63463 R15 2.07996 0.00140 0.00000 0.00305 0.00305 2.08301 R16 2.80270 0.00408 0.00000 0.01241 0.01238 2.81508 R17 2.64044 0.00199 0.00000 -0.00057 -0.00052 2.63992 R18 2.07623 0.00082 0.00000 0.00148 0.00148 2.07771 R19 2.63066 0.00107 0.00000 0.00268 0.00269 2.63336 R20 2.07856 -0.00029 0.00000 -0.00108 -0.00108 2.07748 R21 2.08542 -0.00104 0.00000 -0.00203 -0.00203 2.08340 R22 2.82769 -0.00377 0.00000 -0.01103 -0.01120 2.81650 R23 2.12146 0.00088 0.00000 0.00287 0.00281 2.12426 R24 2.12830 0.00068 0.00000 0.00083 0.00083 2.12913 R25 2.86832 0.00310 0.00000 0.00714 0.00722 2.87555 R26 2.12689 -0.00118 0.00000 -0.00255 -0.00245 2.12444 R27 2.12899 -0.00052 0.00000 -0.00053 -0.00053 2.12846 A1 1.88108 0.00093 0.00000 0.00277 0.00282 1.88389 A2 2.19869 -0.00002 0.00000 -0.00059 -0.00059 2.19810 A3 2.11108 -0.00071 0.00000 -0.00618 -0.00608 2.10500 A4 1.57461 0.00016 0.00000 -0.00302 -0.00294 1.57166 A5 1.86603 0.00066 0.00000 0.00238 0.00229 1.86831 A6 1.87005 0.00001 0.00000 0.00297 0.00285 1.87290 A7 1.71448 -0.00012 0.00000 0.00945 0.00938 1.72386 A8 2.19822 0.00050 0.00000 0.00098 0.00094 2.19916 A9 1.86924 -0.00070 0.00000 -0.00250 -0.00247 1.86677 A10 1.87805 0.00044 0.00000 -0.00111 -0.00127 1.87678 A11 2.10082 0.00020 0.00000 0.00117 0.00122 2.10203 A12 1.54893 -0.00061 0.00000 0.01114 0.01128 1.56021 A13 1.75136 0.00029 0.00000 -0.01082 -0.01094 1.74042 A14 1.90413 -0.00045 0.00000 -0.00088 -0.00092 1.90321 A15 2.02589 0.00025 0.00000 0.00051 0.00032 2.02621 A16 2.35314 0.00020 0.00000 0.00039 0.00062 2.35376 A17 1.90425 -0.00045 0.00000 -0.00188 -0.00189 1.90236 A18 2.02491 0.00071 0.00000 0.00258 0.00211 2.02702 A19 2.35382 -0.00025 0.00000 -0.00035 -0.00002 2.35379 A20 1.15541 0.00092 0.00000 -0.01683 -0.01720 1.13820 A21 1.08608 0.00076 0.00000 0.00997 0.00953 1.09562 A22 1.62136 0.00023 0.00000 -0.00111 -0.00092 1.62044 A23 1.69609 0.00012 0.00000 0.00368 0.00375 1.69984 A24 1.74289 -0.00056 0.00000 -0.00077 -0.00114 1.74175 A25 2.10287 0.00029 0.00000 -0.00028 -0.00028 2.10258 A26 2.08769 -0.00071 0.00000 -0.00044 -0.00042 2.08727 A27 2.02439 0.00049 0.00000 0.00002 0.00005 2.02444 A28 2.06411 -0.00146 0.00000 -0.00243 -0.00250 2.06161 A29 2.10576 0.00104 0.00000 0.00239 0.00241 2.10818 A30 2.10060 0.00039 0.00000 0.00077 0.00081 2.10141 A31 2.05937 0.00123 0.00000 0.00209 0.00201 2.06138 A32 2.10318 -0.00086 0.00000 -0.00162 -0.00157 2.10161 A33 2.10745 -0.00037 0.00000 0.00014 0.00018 2.10764 A34 1.61220 -0.00027 0.00000 0.00279 0.00298 1.61519 A35 1.69880 0.00011 0.00000 0.00175 0.00186 1.70067 A36 1.73170 0.00045 0.00000 0.01118 0.01082 1.74252 A37 2.10362 -0.00010 0.00000 0.00020 0.00018 2.10380 A38 2.09526 0.00060 0.00000 -0.00371 -0.00376 2.09150 A39 2.02286 -0.00060 0.00000 -0.00228 -0.00232 2.02054 A40 1.92843 -0.00002 0.00000 -0.00225 -0.00249 1.92594 A41 1.86972 0.00010 0.00000 0.00246 0.00266 1.87238 A42 1.98141 -0.00059 0.00000 -0.00086 -0.00114 1.98027 A43 1.85200 0.00028 0.00000 0.00050 0.00047 1.85247 A44 1.92190 0.00002 0.00000 0.00149 0.00186 1.92376 A45 1.90499 0.00028 0.00000 -0.00124 -0.00123 1.90377 A46 2.18655 -0.00095 0.00000 0.00824 0.00772 2.19426 A47 1.98117 0.00077 0.00000 0.00113 0.00079 1.98196 A48 1.92560 -0.00015 0.00000 -0.00267 -0.00313 1.92247 A49 1.87639 -0.00054 0.00000 -0.00276 -0.00250 1.87390 A50 1.91825 -0.00077 0.00000 0.00160 0.00222 1.92047 A51 1.90239 0.00048 0.00000 0.00239 0.00235 1.90474 A52 1.85517 0.00020 0.00000 0.00025 0.00019 1.85536 A53 2.20251 -0.00038 0.00000 -0.00750 -0.00840 2.19410 D1 -0.00610 0.00010 0.00000 -0.01003 -0.01002 -0.01612 D2 3.13113 -0.00004 0.00000 -0.00631 -0.00621 3.12492 D3 0.00940 0.00004 0.00000 0.01158 0.01155 0.02095 D4 3.13238 0.00040 0.00000 0.02714 0.02705 -3.12375 D5 0.02356 -0.00011 0.00000 -0.00779 -0.00779 0.01577 D6 2.66281 -0.00012 0.00000 -0.00833 -0.00824 2.65457 D7 -1.75040 0.00011 0.00000 -0.02210 -0.02216 -1.77255 D8 -2.63396 0.00023 0.00000 0.00303 0.00291 -2.63105 D9 0.00529 0.00023 0.00000 0.00248 0.00245 0.00775 D10 1.87527 0.00045 0.00000 -0.01128 -0.01146 1.86381 D11 1.82528 0.00010 0.00000 -0.00966 -0.00966 1.81563 D12 -1.81865 0.00010 0.00000 -0.01020 -0.01011 -1.82876 D13 0.05133 0.00032 0.00000 -0.02396 -0.02403 0.02730 D14 -2.69616 -0.00005 0.00000 -0.00029 -0.00035 -2.69651 D15 0.46904 -0.00052 0.00000 -0.02006 -0.02001 0.44903 D16 -0.00925 -0.00017 0.00000 -0.00875 -0.00869 -0.01794 D17 -3.12724 -0.00064 0.00000 -0.02851 -0.02835 3.12759 D18 1.92483 -0.00003 0.00000 -0.00130 -0.00137 1.92346 D19 -1.19316 -0.00050 0.00000 -0.02107 -0.02103 -1.21418 D20 1.15365 -0.00008 0.00000 0.01944 0.01948 1.17313 D21 -0.96158 0.00005 0.00000 0.01852 0.01853 -0.94305 D22 -3.01836 0.00054 0.00000 0.01786 0.01792 -3.00045 D23 -1.08073 -0.00012 0.00000 0.02054 0.02058 -1.06015 D24 3.08723 0.00001 0.00000 0.01962 0.01963 3.10686 D25 1.03044 0.00050 0.00000 0.01896 0.01902 1.04946 D26 -3.01155 -0.00079 0.00000 0.01353 0.01367 -2.99789 D27 1.15640 -0.00066 0.00000 0.01261 0.01272 1.16912 D28 -0.90038 -0.00017 0.00000 0.01195 0.01210 -0.88828 D29 0.00029 -0.00021 0.00000 0.00456 0.00457 0.00486 D30 -3.13577 -0.00003 0.00000 -0.00015 -0.00026 -3.13603 D31 2.67315 -0.00009 0.00000 0.00408 0.00414 2.67728 D32 -0.46292 0.00009 0.00000 -0.00064 -0.00069 -0.46361 D33 -1.95794 -0.00059 0.00000 0.01099 0.01113 -1.94681 D34 1.18918 -0.00041 0.00000 0.00628 0.00630 1.19548 D35 0.99230 0.00002 0.00000 0.02048 0.02044 1.01274 D36 3.10802 0.00038 0.00000 0.02050 0.02050 3.12852 D37 -1.11488 0.00079 0.00000 0.02131 0.02127 -1.09361 D38 -1.23344 -0.00037 0.00000 0.01540 0.01535 -1.21809 D39 0.88229 -0.00002 0.00000 0.01543 0.01540 0.89769 D40 2.94257 0.00039 0.00000 0.01623 0.01618 2.95875 D41 2.94372 -0.00048 0.00000 0.01289 0.01284 2.95656 D42 -1.22374 -0.00012 0.00000 0.01291 0.01290 -1.21084 D43 0.83654 0.00029 0.00000 0.01372 0.01367 0.85021 D44 1.57638 -0.00051 0.00000 -0.03125 -0.03143 1.54495 D45 -1.57102 -0.00070 0.00000 -0.02630 -0.02636 -1.59738 D46 -1.46885 -0.00072 0.00000 -0.02645 -0.02668 -1.49553 D47 1.64793 -0.00023 0.00000 -0.00571 -0.00602 1.64190 D48 0.78591 -0.00008 0.00000 0.05190 0.05208 0.83799 D49 -1.00415 0.00008 0.00000 0.06893 0.06873 -0.93542 D50 -1.20114 0.00039 0.00000 0.00320 0.00331 -1.19782 D51 1.77041 0.00023 0.00000 0.00807 0.00822 1.77863 D52 -2.94782 0.00006 0.00000 -0.00039 -0.00048 -2.94830 D53 0.02372 -0.00010 0.00000 0.00447 0.00442 0.02815 D54 0.59763 -0.00026 0.00000 0.00157 0.00136 0.59899 D55 -2.71401 -0.00042 0.00000 0.00643 0.00627 -2.70774 D56 -1.05988 0.00034 0.00000 0.02640 0.02638 -1.03350 D57 -3.06983 -0.00003 0.00000 0.02559 0.02564 -3.04419 D58 1.10910 -0.00009 0.00000 0.02597 0.02605 1.13515 D59 -2.78915 0.00060 0.00000 0.02828 0.02827 -2.76088 D60 1.48409 0.00023 0.00000 0.02747 0.02752 1.51161 D61 -0.62016 0.00017 0.00000 0.02786 0.02793 -0.59223 D62 0.73872 0.00032 0.00000 0.03022 0.03010 0.76882 D63 -1.27123 -0.00005 0.00000 0.02941 0.02935 -1.24188 D64 2.90771 -0.00011 0.00000 0.02979 0.02977 2.93747 D65 0.02052 -0.00028 0.00000 -0.01089 -0.01092 0.00960 D66 2.98967 -0.00034 0.00000 -0.00685 -0.00682 2.98285 D67 -2.95155 -0.00019 0.00000 -0.01591 -0.01597 -2.96751 D68 0.01760 -0.00025 0.00000 -0.01186 -0.01186 0.00573 D69 1.19444 -0.00010 0.00000 0.00178 0.00166 1.19609 D70 2.93887 -0.00015 0.00000 0.00555 0.00567 2.94454 D71 -0.58713 -0.00056 0.00000 -0.01232 -0.01211 -0.59924 D72 -1.77426 0.00001 0.00000 -0.00209 -0.00228 -1.77654 D73 -0.02984 -0.00004 0.00000 0.00167 0.00174 -0.02810 D74 2.72735 -0.00045 0.00000 -0.01619 -0.01604 2.71131 D75 -1.19936 0.00037 0.00000 0.03105 0.03098 -1.16837 D76 0.96243 -0.00019 0.00000 0.03192 0.03207 0.99450 D77 2.97839 -0.00033 0.00000 0.02926 0.02927 3.00766 D78 0.51427 0.00048 0.00000 0.04022 0.04012 0.55439 D79 2.67606 -0.00009 0.00000 0.04109 0.04121 2.71726 D80 -1.59117 -0.00023 0.00000 0.03842 0.03840 -1.55277 D81 -2.99462 0.00018 0.00000 0.02370 0.02371 -2.97091 D82 -0.83283 -0.00039 0.00000 0.02457 0.02480 -0.80804 D83 1.18313 -0.00053 0.00000 0.02190 0.02199 1.20512 D84 0.46651 -0.00002 0.00000 -0.05460 -0.05474 0.41177 D85 2.48756 0.00024 0.00000 -0.05255 -0.05260 2.43496 D86 -1.73621 0.00074 0.00000 -0.05295 -0.05282 -1.78903 D87 0.07152 -0.00027 0.00000 -0.04481 -0.04483 0.02669 D88 -2.09426 -0.00005 0.00000 -0.04336 -0.04301 -2.13727 D89 2.16223 -0.00013 0.00000 -0.04592 -0.04584 2.11639 D90 2.24404 -0.00072 0.00000 -0.04726 -0.04752 2.19652 D91 0.07826 -0.00049 0.00000 -0.04580 -0.04570 0.03256 D92 -1.94843 -0.00058 0.00000 -0.04836 -0.04853 -1.99696 D93 -2.01271 -0.00021 0.00000 -0.04652 -0.04661 -2.05932 D94 2.10469 0.00002 0.00000 -0.04506 -0.04479 2.05990 D95 0.07800 -0.00007 0.00000 -0.04762 -0.04762 0.03038 D96 -0.25298 -0.00096 0.00000 -0.06643 -0.06612 -0.31909 D97 1.94474 -0.00063 0.00000 -0.06575 -0.06574 1.87900 D98 -2.28222 -0.00036 0.00000 -0.06194 -0.06169 -2.34391 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.102066 0.001800 NO RMS Displacement 0.020045 0.001200 NO Predicted change in Energy=-2.943891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.031072 0.077356 0.349108 2 6 0 0.239036 0.725874 -1.041095 3 1 0 -0.143233 1.358228 -1.845703 4 6 0 0.288317 -0.683419 -1.048294 5 1 0 -0.036073 -1.333172 -1.864439 6 6 0 1.422950 -1.082357 -0.172915 7 6 0 1.349341 1.196535 -0.170507 8 8 0 1.912942 -2.146152 0.170042 9 8 0 1.769814 2.289533 0.173212 10 6 0 -1.372563 -1.402490 0.153532 11 6 0 -2.317482 -0.748800 -0.636135 12 6 0 -2.352630 0.647298 -0.600910 13 6 0 -1.433407 1.306865 0.212647 14 1 0 -1.185286 -2.480936 0.023516 15 1 0 -2.908074 -1.301639 -1.380727 16 1 0 -2.975261 1.206497 -1.313798 17 1 0 -1.298073 2.398218 0.134496 18 6 0 -0.995519 -0.829152 1.475748 19 1 0 0.011039 -1.213817 1.795903 20 1 0 -1.734476 -1.218031 2.232146 21 6 0 -1.010155 0.692212 1.502775 22 1 0 0.000379 1.081803 1.804235 23 1 0 -1.732213 1.040465 2.293961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358948 0.000000 3 H 3.344463 1.092427 0.000000 4 C 2.359811 1.410172 2.233924 0.000000 5 H 3.341029 2.234558 2.693598 1.092475 0.000000 6 C 1.409701 2.329182 3.347776 1.487559 2.247868 7 C 1.409723 1.487355 2.249490 2.330345 3.344876 8 O 2.233832 3.537986 4.535611 2.502666 2.932356 9 O 2.234485 2.502570 2.933104 3.539118 4.531804 10 C 3.716575 2.924777 3.623501 2.172550 2.421408 11 C 4.534662 2.979000 3.260365 2.639003 2.656134 12 C 4.521528 2.629957 2.633698 2.990913 3.299273 13 C 3.678713 2.169444 2.429813 2.918138 3.638216 14 H 4.122600 3.666841 4.395342 2.559561 2.490467 15 H 5.411943 3.759051 3.864640 3.272556 2.912621 16 H 5.394775 3.261453 2.885537 3.780637 3.923257 17 H 4.063948 2.557627 2.517225 3.662255 4.417200 18 C 3.354301 3.205735 4.067317 2.835536 3.511613 19 H 2.800157 3.444262 4.460999 2.906486 3.662591 20 H 4.404908 4.288080 5.079175 3.890860 4.436196 21 C 3.310296 2.834235 3.522419 3.175900 4.048351 22 H 2.692586 2.877420 3.663207 3.366873 4.392334 23 H 4.344232 3.886823 4.445520 4.269073 5.079698 6 7 8 9 10 6 C 0.000000 7 C 2.280082 0.000000 8 O 1.220398 3.406930 0.000000 9 O 3.407310 1.220486 4.437995 0.000000 10 C 2.832657 3.777393 3.368657 4.848295 0.000000 11 C 3.783737 4.176929 4.527582 5.156792 1.394186 12 C 4.174912 3.767161 5.156824 4.504526 2.394022 13 C 3.743770 2.811168 4.808657 3.350794 2.710682 14 H 2.966059 4.470545 3.119707 5.613591 1.102281 15 H 4.501629 5.082430 5.134227 6.098679 2.172997 16 H 5.087704 4.473187 6.110365 5.089195 3.395366 17 H 4.428642 2.923333 5.564457 3.070057 3.801485 18 C 2.937890 3.508837 3.449421 4.366907 1.489676 19 H 2.426318 3.386387 2.670188 4.242627 2.155768 20 H 3.971406 4.594867 4.291542 5.368638 2.117934 21 C 3.446307 2.936229 4.286838 3.470937 2.517850 22 H 3.258284 2.394257 4.092453 2.692536 3.283520 23 H 4.532869 3.948916 5.287033 4.280414 3.267845 11 12 13 14 15 11 C 0.000000 12 C 1.396985 0.000000 13 C 2.393278 1.393512 0.000000 14 H 2.171935 3.396829 3.800627 0.000000 15 H 1.099476 2.171402 3.393785 2.516076 0.000000 16 H 2.171426 1.099356 2.171963 4.311564 2.509928 17 H 3.396585 2.172241 1.102486 4.881719 4.310098 18 C 2.492808 2.886895 2.519869 2.207574 3.469951 19 H 3.398979 3.846478 3.308619 2.485587 4.315080 20 H 2.964306 3.447865 3.247171 2.602803 3.799628 21 C 2.891462 2.495945 1.490426 3.505388 3.986492 22 H 3.831318 3.392664 2.153961 4.155703 4.927867 23 H 3.482739 2.986599 2.119462 4.225437 4.513472 16 17 18 19 20 16 H 0.000000 17 H 2.516091 0.000000 18 C 3.980555 3.508050 0.000000 19 H 4.944305 4.185791 1.124112 0.000000 20 H 4.471198 4.203313 1.126686 1.799208 0.000000 21 C 3.472638 2.205797 1.521674 2.182134 2.169251 22 H 4.311858 2.491377 2.179786 2.295660 2.912399 23 H 3.819511 2.587520 2.169714 2.892884 2.259343 21 22 23 21 C 0.000000 22 H 1.124206 0.000000 23 H 1.126332 1.800949 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 8 0 -2.070528 0.020912 0.274736 2 6 0 -0.299346 -0.713122 -1.099579 3 1 0 0.059771 -1.364661 -1.899535 4 6 0 -0.283847 0.696921 -1.110722 5 1 0 0.076375 1.328757 -1.925905 6 6 0 -1.405775 1.150003 -0.245373 7 6 0 -1.436838 -1.129851 -0.236635 8 8 0 -1.849097 2.236136 0.091006 9 8 0 -1.909692 -2.201418 0.106495 10 6 0 1.398851 1.342518 0.102415 11 6 0 2.318911 0.643903 -0.678086 12 6 0 2.289683 -0.752231 -0.639063 13 6 0 1.334842 -1.366594 0.168842 14 1 0 1.262279 2.428040 -0.031800 15 1 0 2.940042 1.166923 -1.419364 16 1 0 2.891541 -1.341451 -1.345582 17 1 0 1.150185 -2.450812 0.092372 18 6 0 0.985590 0.790891 1.423043 19 1 0 -0.004725 1.222240 1.734238 20 1 0 1.735688 1.147646 2.184292 21 6 0 0.930187 -0.729459 1.454020 22 1 0 -0.099482 -1.071420 1.748442 23 1 0 1.629309 -1.108182 2.251781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194695 0.8841877 0.6775300 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 470.8010526655 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004726 -0.000803 -0.003262 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503783467552E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000480086 0.000113108 -0.000016178 2 6 0.000006337 -0.000594036 -0.000443708 3 1 0.000103888 0.000107662 -0.000010257 4 6 -0.000217832 0.000514042 -0.000367321 5 1 -0.000134921 -0.000015963 0.000003051 6 6 0.000099969 0.000150822 0.000116560 7 6 0.000069649 -0.000176449 0.000351896 8 8 0.000274071 -0.000330296 0.000065548 9 8 0.000247971 0.000102834 -0.000095531 10 6 -0.000070576 -0.000040928 -0.000120181 11 6 -0.000208198 -0.000246419 0.000244080 12 6 -0.000411466 -0.000308491 -0.000243937 13 6 0.000251449 0.000478112 0.000818820 14 1 -0.000044644 0.000067437 0.000188138 15 1 0.000059686 0.000033842 -0.000043281 16 1 0.000012588 0.000011345 -0.000189358 17 1 -0.000150698 -0.000054854 0.000034098 18 6 -0.000292471 -0.000457318 0.000241939 19 1 0.000060165 0.000327954 -0.000316860 20 1 0.000051111 -0.000028373 -0.000185576 21 6 -0.000083656 0.000377860 -0.000198927 22 1 -0.000197568 -0.000029699 0.000331171 23 1 0.000095061 -0.000002191 -0.000164188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818820 RMS 0.000250127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669245 RMS 0.000115207 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 29 33 34 39 40 45 46 47 48 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07567 0.00045 0.00271 0.00437 0.00536 Eigenvalues --- 0.00897 0.01019 0.01430 0.01667 0.02275 Eigenvalues --- 0.02356 0.02685 0.02874 0.03027 0.03424 Eigenvalues --- 0.03499 0.03611 0.03687 0.04711 0.05149 Eigenvalues --- 0.05367 0.06707 0.06817 0.06931 0.07398 Eigenvalues --- 0.07448 0.07881 0.08374 0.09191 0.09677 Eigenvalues --- 0.10202 0.11584 0.12201 0.14571 0.15717 Eigenvalues --- 0.16166 0.18613 0.18964 0.19193 0.21467 Eigenvalues --- 0.26919 0.27654 0.29345 0.30946 0.33095 Eigenvalues --- 0.33457 0.35359 0.35855 0.35893 0.36089 Eigenvalues --- 0.36280 0.36512 0.36884 0.37034 0.38211 Eigenvalues --- 0.39069 0.47301 0.47525 0.55403 0.56785 Eigenvalues --- 0.65084 1.01600 1.037661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D71 1 0.50968 0.50442 0.16945 -0.14938 0.14226 R17 D6 D78 D54 D60 1 0.13871 0.13807 -0.13596 -0.13394 0.13129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04347 -0.00252 0.00036 -0.07567 2 R2 0.04284 -0.00303 0.00025 0.00045 3 R3 -0.00288 -0.00475 -0.00005 0.00271 4 R4 0.02659 -0.10489 0.00018 0.00437 5 R5 0.00777 -0.01948 0.00003 0.00536 6 R6 -0.34590 0.50442 0.00029 0.00897 7 R7 -0.00289 -0.00568 -0.00003 0.01019 8 R8 0.00767 -0.02397 -0.00016 0.01430 9 R9 -0.37952 0.50968 -0.00006 0.01667 10 R10 -0.00380 -0.00490 -0.00012 0.02275 11 R11 -0.00155 -0.00319 0.00007 0.02356 12 R12 0.29512 0.05998 -0.00002 0.02685 13 R13 0.25648 0.03424 0.00003 0.02874 14 R14 0.04395 -0.09179 -0.00004 0.03027 15 R15 -0.00562 -0.00290 -0.00001 0.03424 16 R16 0.01332 -0.01740 -0.00002 0.03499 17 R17 -0.22990 0.13871 -0.00009 0.03611 18 R18 -0.00705 0.00606 -0.00002 0.03687 19 R19 0.04585 -0.08755 0.00012 0.04711 20 R20 -0.00702 0.00827 0.00009 0.05149 21 R21 -0.00567 0.00147 -0.00014 0.05367 22 R22 0.01733 0.01199 0.00007 0.06707 23 R23 -0.01320 0.00365 0.00011 0.06817 24 R24 -0.01131 0.01083 -0.00003 0.06931 25 R25 -0.15273 0.06918 0.00009 0.07398 26 R26 -0.01557 0.01020 -0.00011 0.07448 27 R27 -0.01122 0.01819 0.00009 0.07881 28 A1 0.04715 -0.00836 0.00002 0.08374 29 A2 0.02332 0.05173 0.00001 0.09191 30 A3 -0.10849 0.00490 0.00013 0.09677 31 A4 0.00928 -0.09649 0.00008 0.10202 32 A5 0.02136 0.01875 0.00035 0.11584 33 A6 0.04102 -0.00935 -0.00006 0.12201 34 A7 0.07172 -0.04188 0.00015 0.14571 35 A8 0.01875 0.04732 0.00003 0.15717 36 A9 0.02052 0.01853 0.00008 0.16166 37 A10 0.00946 0.00130 0.00001 0.18613 38 A11 -0.10271 0.00134 -0.00017 0.18964 39 A12 0.02936 -0.09481 0.00007 0.19193 40 A13 0.08018 -0.03568 0.00016 0.21467 41 A14 -0.04566 -0.01295 -0.00040 0.26919 42 A15 0.05653 -0.00696 0.00010 0.27654 43 A16 -0.01083 0.01992 -0.00049 0.29345 44 A17 -0.04643 -0.01464 0.00060 0.30946 45 A18 0.05793 -0.00750 0.00017 0.33095 46 A19 -0.01173 0.02216 0.00028 0.33457 47 A20 -0.07863 0.05935 -0.00011 0.35359 48 A21 -0.05262 0.05287 -0.00003 0.35855 49 A22 0.03731 -0.07339 0.00001 0.35893 50 A23 0.03388 -0.01757 -0.00019 0.36089 51 A24 0.02338 -0.05139 -0.00015 0.36280 52 A25 0.04558 0.02395 -0.00018 0.36512 53 A26 -0.11584 0.03175 0.00013 0.36884 54 A27 0.03290 0.00081 0.00004 0.37034 55 A28 0.04087 0.02954 -0.00014 0.38211 56 A29 -0.01613 0.00081 -0.00007 0.39069 57 A30 -0.02269 -0.02889 0.00057 0.47301 58 A31 0.04268 0.01907 -0.00037 0.47525 59 A32 -0.02327 -0.02647 0.00028 0.55403 60 A33 -0.01730 0.00371 0.00010 0.56785 61 A34 0.02325 -0.06602 0.00004 0.65084 62 A35 0.06301 -0.04779 -0.00002 1.01600 63 A36 0.01048 -0.05531 0.00027 1.03766 64 A37 0.04661 0.02501 0.000001000.00000 65 A38 -0.11979 0.02803 0.000001000.00000 66 A39 0.03546 0.01299 0.000001000.00000 67 A40 0.00196 0.00681 0.000001000.00000 68 A41 -0.00257 -0.02112 0.000001000.00000 69 A42 0.02792 0.02141 0.000001000.00000 70 A43 0.00523 -0.01030 0.000001000.00000 71 A44 -0.03351 -0.00087 0.000001000.00000 72 A45 0.00054 0.00132 0.000001000.00000 73 A46 -0.07482 0.03233 0.000001000.00000 74 A47 0.02908 0.01731 0.000001000.00000 75 A48 0.00404 0.00408 0.000001000.00000 76 A49 -0.00302 -0.01761 0.000001000.00000 77 A50 -0.03567 0.00733 0.000001000.00000 78 A51 0.00027 -0.01063 0.000001000.00000 79 A52 0.00475 -0.00263 0.000001000.00000 80 A53 -0.08597 0.03963 0.000001000.00000 81 D1 -0.14214 0.05063 0.000001000.00000 82 D2 -0.08097 0.06560 0.000001000.00000 83 D3 0.14198 -0.06061 0.000001000.00000 84 D4 0.08020 -0.05519 0.000001000.00000 85 D5 -0.00415 0.00429 0.000001000.00000 86 D6 -0.16267 0.13807 0.000001000.00000 87 D7 -0.05990 0.10618 0.000001000.00000 88 D8 0.15877 -0.14938 0.000001000.00000 89 D9 0.00024 -0.01560 0.000001000.00000 90 D10 0.10301 -0.04749 0.000001000.00000 91 D11 0.05309 -0.10623 0.000001000.00000 92 D12 -0.10543 0.02754 0.000001000.00000 93 D13 -0.00266 -0.00434 0.000001000.00000 94 D14 0.02326 -0.11214 0.000001000.00000 95 D15 0.10136 -0.11889 0.000001000.00000 96 D16 -0.08701 0.04733 0.000001000.00000 97 D17 -0.00891 0.04057 0.000001000.00000 98 D18 -0.00857 0.02624 0.000001000.00000 99 D19 0.06953 0.01949 0.000001000.00000 100 D20 0.10680 0.01324 0.000001000.00000 101 D21 0.04695 0.00595 0.000001000.00000 102 D22 -0.00925 0.01833 0.000001000.00000 103 D23 0.06803 -0.00191 0.000001000.00000 104 D24 0.00818 -0.00920 0.000001000.00000 105 D25 -0.04802 0.00318 0.000001000.00000 106 D26 0.00496 -0.00312 0.000001000.00000 107 D27 -0.05489 -0.01042 0.000001000.00000 108 D28 -0.11110 0.00196 0.000001000.00000 109 D29 0.08715 -0.02084 0.000001000.00000 110 D30 0.00962 -0.03979 0.000001000.00000 111 D31 -0.02148 0.11951 0.000001000.00000 112 D32 -0.09901 0.10056 0.000001000.00000 113 D33 0.03871 -0.01378 0.000001000.00000 114 D34 -0.03882 -0.03273 0.000001000.00000 115 D35 -0.05738 0.00243 0.000001000.00000 116 D36 0.00042 0.01105 0.000001000.00000 117 D37 0.04929 -0.00506 0.000001000.00000 118 D38 -0.09121 -0.01156 0.000001000.00000 119 D39 -0.03341 -0.00294 0.000001000.00000 120 D40 0.01547 -0.01905 0.000001000.00000 121 D41 0.00053 0.00859 0.000001000.00000 122 D42 0.05833 0.01721 0.000001000.00000 123 D43 0.10721 0.00110 0.000001000.00000 124 D44 -0.04315 0.00190 0.000001000.00000 125 D45 0.03842 0.02185 0.000001000.00000 126 D46 0.02177 -0.00915 0.000001000.00000 127 D47 -0.06067 -0.00205 0.000001000.00000 128 D48 0.08025 -0.00292 0.000001000.00000 129 D49 -0.04859 -0.00395 0.000001000.00000 130 D50 0.04548 -0.03627 0.000001000.00000 131 D51 0.05738 -0.02903 0.000001000.00000 132 D52 -0.02400 0.02508 0.000001000.00000 133 D53 -0.01210 0.03232 0.000001000.00000 134 D54 0.07384 -0.13394 0.000001000.00000 135 D55 0.08574 -0.12670 0.000001000.00000 136 D56 -0.01161 0.00171 0.000001000.00000 137 D57 -0.01740 0.02214 0.000001000.00000 138 D58 -0.03354 0.02179 0.000001000.00000 139 D59 -0.03908 0.11086 0.000001000.00000 140 D60 -0.04487 0.13129 0.000001000.00000 141 D61 -0.06101 0.13094 0.000001000.00000 142 D62 0.04964 -0.04610 0.000001000.00000 143 D63 0.04385 -0.02567 0.000001000.00000 144 D64 0.02771 -0.02602 0.000001000.00000 145 D65 0.00000 -0.00119 0.000001000.00000 146 D66 0.01245 -0.02527 0.000001000.00000 147 D67 -0.01247 -0.01130 0.000001000.00000 148 D68 -0.00002 -0.03537 0.000001000.00000 149 D69 -0.07070 0.04319 0.000001000.00000 150 D70 0.02423 -0.04908 0.000001000.00000 151 D71 -0.07569 0.14226 0.000001000.00000 152 D72 -0.08263 0.07038 0.000001000.00000 153 D73 0.01231 -0.02189 0.000001000.00000 154 D74 -0.08762 0.16945 0.000001000.00000 155 D75 0.06522 -0.03171 0.000001000.00000 156 D76 0.04279 -0.00618 0.000001000.00000 157 D77 0.04886 -0.01693 0.000001000.00000 158 D78 0.06754 -0.13596 0.000001000.00000 159 D79 0.04511 -0.11043 0.000001000.00000 160 D80 0.05117 -0.12118 0.000001000.00000 161 D81 -0.02311 0.04907 0.000001000.00000 162 D82 -0.04554 0.07460 0.000001000.00000 163 D83 -0.03947 0.06384 0.000001000.00000 164 D84 -0.08658 0.06530 0.000001000.00000 165 D85 -0.08574 0.03812 0.000001000.00000 166 D86 -0.09965 0.03335 0.000001000.00000 167 D87 -0.00428 0.00309 0.000001000.00000 168 D88 -0.00341 -0.02063 0.000001000.00000 169 D89 0.01093 -0.01547 0.000001000.00000 170 D90 -0.00701 0.02729 0.000001000.00000 171 D91 -0.00614 0.00356 0.000001000.00000 172 D92 0.00820 0.00872 0.000001000.00000 173 D93 -0.01936 0.01513 0.000001000.00000 174 D94 -0.01849 -0.00859 0.000001000.00000 175 D95 -0.00415 -0.00343 0.000001000.00000 176 D96 0.03761 -0.05523 0.000001000.00000 177 D97 0.05223 -0.02482 0.000001000.00000 178 D98 0.03651 -0.03508 0.000001000.00000 RFO step: Lambda0=1.669241292D-06 Lambda=-1.31762537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03378832 RMS(Int)= 0.00093800 Iteration 2 RMS(Cart)= 0.00105964 RMS(Int)= 0.00033860 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00033860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66395 0.00010 0.00000 0.00022 0.00024 2.66419 R2 2.66399 -0.00002 0.00000 0.00001 0.00001 2.66400 R3 2.06439 0.00003 0.00000 0.00090 0.00090 2.06529 R4 2.66484 -0.00028 0.00000 -0.00139 -0.00158 2.66326 R5 2.81069 0.00044 0.00000 0.00665 0.00673 2.81743 R6 4.09965 0.00042 0.00000 -0.00548 -0.00581 4.09385 R7 2.06448 0.00005 0.00000 -0.00054 -0.00054 2.06394 R8 2.81108 0.00050 0.00000 0.00459 0.00478 2.81586 R9 4.10552 0.00025 0.00000 -0.00422 -0.00443 4.10109 R10 2.30622 0.00025 0.00000 0.00067 0.00076 2.30698 R11 2.30638 0.00008 0.00000 0.00057 0.00072 2.30710 R12 5.04592 0.00015 0.00000 0.00076 0.00094 5.04686 R13 5.08816 0.00024 0.00000 -0.01716 -0.01700 5.07116 R14 2.63463 -0.00005 0.00000 0.00092 0.00106 2.63569 R15 2.08301 -0.00010 0.00000 -0.00095 -0.00095 2.08206 R16 2.81508 -0.00014 0.00000 -0.00683 -0.00710 2.80798 R17 2.63992 0.00008 0.00000 -0.00011 0.00021 2.64013 R18 2.07771 -0.00002 0.00000 0.00009 0.00009 2.07780 R19 2.63336 0.00067 0.00000 0.00425 0.00440 2.63776 R20 2.07748 0.00012 0.00000 0.00075 0.00075 2.07823 R21 2.08340 -0.00008 0.00000 -0.00006 -0.00006 2.08334 R22 2.81650 -0.00027 0.00000 0.00289 0.00265 2.81915 R23 2.12426 0.00004 0.00000 0.00070 0.00062 2.12488 R24 2.12913 -0.00015 0.00000 -0.00193 -0.00193 2.12720 R25 2.87555 0.00025 0.00000 0.00140 0.00126 2.87681 R26 2.12444 0.00008 0.00000 0.00070 0.00067 2.12511 R27 2.12846 -0.00018 0.00000 -0.00023 -0.00023 2.12823 A1 1.88389 -0.00021 0.00000 -0.00271 -0.00258 1.88131 A2 2.19810 0.00003 0.00000 0.00158 0.00156 2.19965 A3 2.10500 -0.00001 0.00000 0.00024 0.00031 2.10532 A4 1.57166 0.00000 0.00000 -0.01181 -0.01144 1.56022 A5 1.86831 -0.00001 0.00000 -0.00300 -0.00290 1.86541 A6 1.87290 0.00002 0.00000 0.00476 0.00430 1.87720 A7 1.72386 -0.00002 0.00000 0.01152 0.01123 1.73509 A8 2.19916 0.00005 0.00000 0.00085 0.00077 2.19993 A9 1.86677 -0.00008 0.00000 0.00083 0.00082 1.86759 A10 1.87678 0.00006 0.00000 -0.00271 -0.00320 1.87358 A11 2.10203 0.00002 0.00000 0.00220 0.00239 2.10443 A12 1.56021 -0.00008 0.00000 0.01413 0.01451 1.57472 A13 1.74042 0.00005 0.00000 -0.02189 -0.02217 1.71826 A14 1.90321 0.00014 0.00000 0.00168 0.00155 1.90476 A15 2.02621 -0.00019 0.00000 -0.00153 -0.00179 2.02442 A16 2.35376 0.00005 0.00000 -0.00015 0.00024 2.35400 A17 1.90236 0.00016 0.00000 0.00326 0.00311 1.90547 A18 2.02702 -0.00017 0.00000 -0.00386 -0.00407 2.02295 A19 2.35379 0.00000 0.00000 0.00063 0.00096 2.35475 A20 1.13820 -0.00014 0.00000 -0.03519 -0.03600 1.10220 A21 1.09562 0.00000 0.00000 0.03535 0.03454 1.13015 A22 1.62044 0.00010 0.00000 -0.00700 -0.00653 1.61391 A23 1.69984 0.00003 0.00000 0.00490 0.00510 1.70494 A24 1.74175 -0.00008 0.00000 0.00318 0.00231 1.74406 A25 2.10258 0.00000 0.00000 -0.00031 -0.00023 2.10235 A26 2.08727 0.00002 0.00000 0.00488 0.00488 2.09215 A27 2.02444 -0.00004 0.00000 -0.00485 -0.00484 2.01959 A28 2.06161 0.00000 0.00000 0.00162 0.00136 2.06297 A29 2.10818 0.00000 0.00000 -0.00246 -0.00237 2.10581 A30 2.10141 -0.00002 0.00000 -0.00120 -0.00113 2.10028 A31 2.06138 -0.00007 0.00000 -0.00266 -0.00289 2.05848 A32 2.10161 -0.00002 0.00000 0.00019 0.00027 2.10188 A33 2.10764 0.00008 0.00000 0.00106 0.00115 2.10878 A34 1.61519 -0.00003 0.00000 0.00367 0.00416 1.61935 A35 1.70067 0.00007 0.00000 0.00327 0.00339 1.70405 A36 1.74252 -0.00003 0.00000 0.00672 0.00586 1.74838 A37 2.10380 0.00003 0.00000 0.00014 0.00016 2.10396 A38 2.09150 -0.00002 0.00000 -0.00716 -0.00722 2.08428 A39 2.02054 0.00000 0.00000 0.00168 0.00172 2.02226 A40 1.92594 -0.00001 0.00000 -0.00118 -0.00175 1.92419 A41 1.87238 -0.00011 0.00000 0.00033 0.00059 1.87297 A42 1.98027 0.00011 0.00000 0.00133 0.00092 1.98119 A43 1.85247 0.00010 0.00000 0.00168 0.00187 1.85434 A44 1.92376 -0.00012 0.00000 -0.00582 -0.00537 1.91839 A45 1.90377 0.00004 0.00000 0.00399 0.00409 1.90786 A46 2.19426 0.00026 0.00000 0.00628 0.00441 2.19867 A47 1.98196 -0.00006 0.00000 -0.00060 -0.00109 1.98086 A48 1.92247 0.00013 0.00000 0.00112 0.00074 1.92321 A49 1.87390 -0.00004 0.00000 -0.00290 -0.00263 1.87126 A50 1.92047 -0.00006 0.00000 0.00117 0.00153 1.92200 A51 1.90474 0.00008 0.00000 -0.00029 -0.00017 1.90457 A52 1.85536 -0.00004 0.00000 0.00152 0.00169 1.85705 A53 2.19410 0.00000 0.00000 -0.00252 -0.00420 2.18990 D1 -0.01612 0.00004 0.00000 -0.00478 -0.00462 -0.02074 D2 3.12492 0.00002 0.00000 -0.00022 0.00019 3.12511 D3 0.02095 -0.00006 0.00000 -0.00151 -0.00168 0.01928 D4 -3.12375 -0.00001 0.00000 0.00557 0.00514 -3.11861 D5 0.01577 -0.00003 0.00000 -0.02113 -0.02114 -0.00537 D6 2.65457 -0.00004 0.00000 -0.01268 -0.01233 2.64224 D7 -1.77255 0.00000 0.00000 -0.03809 -0.03819 -1.81075 D8 -2.63105 -0.00003 0.00000 -0.01855 -0.01891 -2.64996 D9 0.00775 -0.00004 0.00000 -0.01009 -0.01010 -0.00235 D10 1.86381 0.00000 0.00000 -0.03551 -0.03596 1.82785 D11 1.81563 -0.00001 0.00000 -0.03216 -0.03207 1.78356 D12 -1.82876 -0.00002 0.00000 -0.02371 -0.02326 -1.85202 D13 0.02730 0.00002 0.00000 -0.04913 -0.04913 -0.02182 D14 -2.69651 0.00005 0.00000 0.00939 0.00920 -2.68731 D15 0.44903 -0.00002 0.00000 0.00043 0.00055 0.44958 D16 -0.01794 0.00006 0.00000 0.00749 0.00761 -0.01033 D17 3.12759 0.00000 0.00000 -0.00147 -0.00104 3.12655 D18 1.92346 0.00007 0.00000 0.01627 0.01582 1.93928 D19 -1.21418 0.00000 0.00000 0.00731 0.00717 -1.20702 D20 1.17313 0.00009 0.00000 0.03817 0.03829 1.21142 D21 -0.94305 0.00006 0.00000 0.03693 0.03692 -0.90613 D22 -3.00045 0.00006 0.00000 0.03270 0.03277 -2.96767 D23 -1.06015 0.00006 0.00000 0.03999 0.04010 -1.02004 D24 3.10686 0.00003 0.00000 0.03875 0.03873 -3.13760 D25 1.04946 0.00002 0.00000 0.03452 0.03458 1.08405 D26 -2.99789 0.00008 0.00000 0.03736 0.03753 -2.96036 D27 1.16912 0.00005 0.00000 0.03613 0.03615 1.20527 D28 -0.88828 0.00004 0.00000 0.03190 0.03201 -0.85627 D29 0.00486 0.00000 0.00000 0.00951 0.00946 0.01432 D30 -3.13603 0.00002 0.00000 0.00374 0.00335 -3.13268 D31 2.67728 0.00001 0.00000 0.01696 0.01716 2.69444 D32 -0.46361 0.00002 0.00000 0.01119 0.01105 -0.45256 D33 -1.94681 -0.00005 0.00000 0.02091 0.02136 -1.92546 D34 1.19548 -0.00004 0.00000 0.01513 0.01525 1.21073 D35 1.01274 0.00008 0.00000 0.04264 0.04244 1.05518 D36 3.12852 0.00011 0.00000 0.04173 0.04170 -3.11297 D37 -1.09361 0.00006 0.00000 0.03873 0.03856 -1.05504 D38 -1.21809 0.00005 0.00000 0.03683 0.03663 -1.18145 D39 0.89769 0.00007 0.00000 0.03591 0.03589 0.93358 D40 2.95875 0.00002 0.00000 0.03291 0.03276 2.99151 D41 2.95656 0.00003 0.00000 0.03383 0.03356 2.99013 D42 -1.21084 0.00006 0.00000 0.03291 0.03282 -1.17802 D43 0.85021 0.00001 0.00000 0.02991 0.02969 0.87990 D44 1.54495 0.00017 0.00000 -0.04913 -0.04922 1.49573 D45 -1.59738 0.00015 0.00000 -0.04306 -0.04280 -1.64018 D46 -1.49553 -0.00017 0.00000 -0.04106 -0.04103 -1.53657 D47 1.64190 -0.00010 0.00000 -0.03162 -0.03194 1.60997 D48 0.83799 0.00009 0.00000 0.09570 0.09581 0.93380 D49 -0.93542 -0.00002 0.00000 0.09344 0.09312 -0.84230 D50 -1.19782 0.00008 0.00000 0.00498 0.00553 -1.19230 D51 1.77863 0.00000 0.00000 -0.00906 -0.00858 1.77005 D52 -2.94830 -0.00003 0.00000 0.00354 0.00356 -2.94475 D53 0.02815 -0.00010 0.00000 -0.01050 -0.01055 0.01760 D54 0.59899 0.00004 0.00000 0.00541 0.00519 0.60418 D55 -2.70774 -0.00004 0.00000 -0.00862 -0.00892 -2.71666 D56 -1.03350 0.00008 0.00000 0.04029 0.04056 -0.99293 D57 -3.04419 0.00004 0.00000 0.03873 0.03892 -3.00527 D58 1.13515 0.00000 0.00000 0.03268 0.03281 1.16797 D59 -2.76088 0.00001 0.00000 0.04534 0.04560 -2.71529 D60 1.51161 -0.00004 0.00000 0.04378 0.04396 1.55556 D61 -0.59223 -0.00007 0.00000 0.03773 0.03785 -0.55439 D62 0.76882 0.00007 0.00000 0.04624 0.04624 0.81506 D63 -1.24188 0.00002 0.00000 0.04467 0.04460 -1.19727 D64 2.93747 -0.00002 0.00000 0.03863 0.03849 2.97596 D65 0.00960 -0.00006 0.00000 -0.02117 -0.02113 -0.01153 D66 2.98285 -0.00009 0.00000 -0.03048 -0.03055 2.95230 D67 -2.96751 0.00001 0.00000 -0.00707 -0.00694 -2.97446 D68 0.00573 -0.00002 0.00000 -0.01637 -0.01636 -0.01063 D69 1.19609 -0.00004 0.00000 0.00675 0.00622 1.20231 D70 2.94454 0.00003 0.00000 0.01283 0.01274 2.95728 D71 -0.59924 0.00002 0.00000 -0.00201 -0.00179 -0.60102 D72 -1.77654 0.00001 0.00000 0.01618 0.01576 -1.76078 D73 -0.02810 0.00007 0.00000 0.02226 0.02228 -0.00581 D74 2.71131 0.00006 0.00000 0.00741 0.00776 2.71907 D75 -1.16837 0.00005 0.00000 0.03860 0.03840 -1.12997 D76 0.99450 0.00002 0.00000 0.04057 0.04018 1.03468 D77 3.00766 0.00002 0.00000 0.04135 0.04111 3.04877 D78 0.55439 -0.00001 0.00000 0.04513 0.04492 0.59931 D79 2.71726 -0.00004 0.00000 0.04710 0.04670 2.76397 D80 -1.55277 -0.00004 0.00000 0.04788 0.04763 -1.50514 D81 -2.97091 -0.00001 0.00000 0.03074 0.03083 -2.94008 D82 -0.80804 -0.00004 0.00000 0.03272 0.03261 -0.77543 D83 1.20512 -0.00004 0.00000 0.03349 0.03354 1.23865 D84 0.41177 -0.00004 0.00000 -0.09411 -0.09409 0.31768 D85 2.43496 -0.00013 0.00000 -0.09339 -0.09324 2.34172 D86 -1.78903 -0.00009 0.00000 -0.09074 -0.09013 -1.87915 D87 0.02669 -0.00002 0.00000 -0.05861 -0.05859 -0.03190 D88 -2.13727 -0.00010 0.00000 -0.06055 -0.05994 -2.19721 D89 2.11639 -0.00006 0.00000 -0.06288 -0.06275 2.05364 D90 2.19652 -0.00005 0.00000 -0.06370 -0.06437 2.13215 D91 0.03256 -0.00012 0.00000 -0.06565 -0.06572 -0.03316 D92 -1.99696 -0.00008 0.00000 -0.06797 -0.06853 -2.06549 D93 -2.05932 0.00003 0.00000 -0.06265 -0.06279 -2.12211 D94 2.05990 -0.00005 0.00000 -0.06460 -0.06414 1.99576 D95 0.03038 -0.00001 0.00000 -0.06692 -0.06695 -0.03657 D96 -0.31909 -0.00006 0.00000 -0.08515 -0.08525 -0.40434 D97 1.87900 -0.00009 0.00000 -0.08427 -0.08503 1.79397 D98 -2.34391 -0.00006 0.00000 -0.08314 -0.08346 -2.42737 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.130231 0.001800 NO RMS Displacement 0.033756 0.001200 NO Predicted change in Energy=-7.053753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.028226 0.028618 0.352844 2 6 0 0.243582 0.731502 -1.029867 3 1 0 -0.123402 1.387313 -1.823388 4 6 0 0.275688 -0.676979 -1.066991 5 1 0 -0.066048 -1.306114 -1.891786 6 6 0 1.409892 -1.109942 -0.202993 7 6 0 1.357300 1.166603 -0.139275 8 8 0 1.889480 -2.187170 0.113127 9 8 0 1.792723 2.244881 0.232528 10 6 0 -1.358079 -1.394291 0.168342 11 6 0 -2.314883 -0.757010 -0.621418 12 6 0 -2.354875 0.639480 -0.612009 13 6 0 -1.441918 1.314506 0.199915 14 1 0 -1.167371 -2.473281 0.052897 15 1 0 -2.902668 -1.324477 -1.357242 16 1 0 -2.966256 1.184148 -1.346180 17 1 0 -1.315599 2.406284 0.113489 18 6 0 -0.967440 -0.806838 1.476108 19 1 0 0.064633 -1.148380 1.763403 20 1 0 -1.665560 -1.225750 2.253449 21 6 0 -1.036997 0.713656 1.503976 22 1 0 -0.051591 1.139953 1.838465 23 1 0 -1.798388 1.034205 2.269403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364506 0.000000 3 H 3.348364 1.092904 0.000000 4 C 2.363301 1.409336 2.234437 0.000000 5 H 3.347515 2.233977 2.694905 1.092191 0.000000 6 C 1.409826 2.331290 3.348574 1.490090 2.251422 7 C 1.409728 1.490917 2.253315 2.330093 3.348364 8 O 2.233032 3.540347 4.536376 2.505530 2.935988 9 O 2.231985 2.506750 2.938324 3.539408 4.536221 10 C 3.677740 2.918907 3.637133 2.170203 2.433361 11 C 4.519844 2.988016 3.293241 2.629828 2.640569 12 C 4.529422 2.633449 2.646916 2.976565 3.265256 13 C 3.703889 2.166372 2.416099 2.919115 3.624345 14 H 4.069558 3.665215 4.417522 2.561888 2.521305 15 H 5.391565 3.772680 3.910935 3.256600 2.886604 16 H 5.400628 3.256993 2.889779 3.748592 3.861386 17 H 4.109957 2.557969 2.492214 3.665002 4.400501 18 C 3.306618 3.180091 4.051342 2.833652 3.522001 19 H 2.688995 3.371696 4.396608 2.877133 3.660924 20 H 4.339331 4.272684 5.082022 3.885218 4.443857 21 C 3.345142 2.839113 3.515653 3.204198 4.068588 22 H 2.787072 2.912265 3.670900 3.442387 4.460742 23 H 4.396291 3.891844 4.436349 4.285028 5.078738 6 7 8 9 10 6 C 0.000000 7 C 2.278043 0.000000 8 O 1.220801 3.405101 0.000000 9 O 3.404567 1.220866 4.434714 0.000000 10 C 2.807207 3.745142 3.343403 4.814067 0.000000 11 C 3.764783 4.173448 4.501286 5.158778 1.394748 12 C 4.171480 3.779098 5.150759 4.526933 2.395574 13 C 3.764718 2.823569 4.833992 3.365941 2.710278 14 H 2.926851 4.433920 3.070802 5.572744 1.101779 15 H 4.469507 5.082937 5.086345 6.108550 2.172104 16 H 5.071528 4.488882 6.088804 5.124973 3.395343 17 H 4.460079 2.957209 5.601102 3.114784 3.801208 18 C 2.926253 3.450847 3.453262 4.298602 1.485917 19 H 2.382838 3.263482 2.670686 4.104155 2.151465 20 H 3.937757 4.537198 4.259532 5.299917 2.114384 21 C 3.496644 2.939064 4.348968 3.459558 2.516039 22 H 3.371277 2.428403 4.220698 2.683541 3.304332 23 H 4.582922 3.972106 5.350435 4.302403 3.241283 11 12 13 14 15 11 C 0.000000 12 C 1.397094 0.000000 13 C 2.393290 1.395841 0.000000 14 H 2.171882 3.397285 3.800569 0.000000 15 H 1.099522 2.170847 3.394520 2.513861 0.000000 16 H 2.172018 1.099753 2.175088 4.309314 2.509455 17 H 3.397806 2.174406 1.102454 4.882192 4.312821 18 C 2.493531 2.894312 2.520695 2.200575 3.470004 19 H 3.391553 3.833150 3.283291 2.489785 4.309793 20 H 2.984325 3.487848 3.274129 2.578169 3.818020 21 C 2.883253 2.493932 1.491830 3.504168 3.977598 22 H 3.843433 3.400060 2.155997 4.181946 4.941113 23 H 3.439776 2.961084 2.118589 4.196849 4.464904 16 17 18 19 20 16 H 0.000000 17 H 2.519707 0.000000 18 C 3.990564 3.507435 0.000000 19 H 4.929146 4.154863 1.124439 0.000000 20 H 4.522913 4.230080 1.125664 1.799916 0.000000 21 C 3.473729 2.208181 1.522340 2.179006 2.172118 22 H 4.317312 2.485327 2.181760 2.292511 2.893727 23 H 3.802477 2.600702 2.170077 2.913856 2.263911 21 22 23 21 C 0.000000 22 H 1.124561 0.000000 23 H 1.126208 1.802273 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 8 0 -2.067513 -0.007918 0.276499 2 6 0 -0.283686 -0.703540 -1.110931 3 1 0 0.078559 -1.343459 -1.919462 4 6 0 -0.290959 0.705776 -1.109028 5 1 0 0.068671 1.351421 -1.913198 6 6 0 -1.424757 1.134541 -0.242408 7 6 0 -1.412335 -1.143469 -0.241766 8 8 0 -1.888194 2.210875 0.099770 9 8 0 -1.869601 -2.223799 0.096331 10 6 0 1.344488 1.359630 0.158871 11 6 0 2.296732 0.727727 -0.640659 12 6 0 2.312334 -0.668975 -0.669868 13 6 0 1.380901 -1.350057 0.115581 14 1 0 1.173574 2.444602 0.072029 15 1 0 2.900536 1.304932 -1.355645 16 1 0 2.920361 -1.203766 -1.414018 17 1 0 1.236340 -2.436621 -0.002258 18 6 0 0.932585 0.743112 1.446579 19 1 0 -0.095791 1.094699 1.735008 20 1 0 1.631259 1.127928 2.240865 21 6 0 0.975432 -0.778560 1.432602 22 1 0 -0.020051 -1.196529 1.747171 23 1 0 1.724597 -1.133591 2.194868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195611 0.8854732 0.6787930 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 470.9092530343 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.011416 0.000531 -0.010618 Ang= -1.79 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) = -0.503155335409E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 8 -0.001192118 -0.000091174 -0.001325582 2 6 0.001325153 0.001136330 0.001785193 3 1 0.000605557 -0.000091116 0.000118113 4 6 0.001659349 -0.001029230 0.001663290 5 1 0.000047114 -0.000142470 0.000019027 6 6 -0.000283726 -0.000253693 -0.000551383 7 6 -0.000244794 0.000610765 -0.000793886 8 8 -0.000196308 0.000214386 -0.000524424 9 8 -0.000683541 -0.000325464 -0.000408451 10 6 -0.001403139 -0.000673210 -0.002525212 11 6 0.000173717 0.000441881 -0.000898317 12 6 0.001245384 -0.000073289 0.000611116 13 6 -0.000969284 -0.000986342 0.000687346 14 1 0.000075641 -0.000535477 -0.000372331 15 1 -0.000216428 -0.000027111 0.000115375 16 1 -0.000200223 -0.000121659 0.000574729 17 1 0.000074249 -0.000325296 -0.000064875 18 6 0.001026212 0.001585561 0.002068794 19 1 -0.000220637 -0.000090882 0.000524945 20 1 -0.000230813 0.000201657 0.000437662 21 6 -0.000207851 0.000849611 -0.000951534 22 1 -0.000365829 -0.000344440 -0.000188954 23 1 0.000182316 0.000070660 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525212 RMS 0.000804191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578314 RMS 0.000409469 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 28 35 37 39 40 46 47 48 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07522 0.00109 0.00228 0.00455 0.00528 Eigenvalues --- 0.00914 0.01121 0.01461 0.01612 0.02252 Eigenvalues --- 0.02360 0.02670 0.02879 0.03009 0.03434 Eigenvalues --- 0.03504 0.03606 0.03697 0.04712 0.05137 Eigenvalues --- 0.05371 0.06719 0.06760 0.06926 0.07385 Eigenvalues --- 0.07438 0.07772 0.08407 0.09165 0.09641 Eigenvalues --- 0.10125 0.11577 0.12151 0.14540 0.15672 Eigenvalues --- 0.16136 0.18598 0.18959 0.19189 0.21495 Eigenvalues --- 0.27117 0.27695 0.29439 0.31042 0.33213 Eigenvalues --- 0.33424 0.35365 0.35857 0.35893 0.36095 Eigenvalues --- 0.36302 0.36559 0.36893 0.37043 0.38494 Eigenvalues --- 0.39080 0.47428 0.47770 0.55430 0.56772 Eigenvalues --- 0.65089 1.01863 1.034551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.50903 0.50329 0.17458 -0.15079 0.14485 D71 R17 D78 D54 D15 1 0.13950 0.13773 -0.13567 -0.13214 -0.13187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04236 -0.00191 -0.00004 -0.07522 2 R2 0.04349 -0.00205 -0.00021 0.00109 3 R3 -0.00305 -0.00491 0.00009 0.00228 4 R4 0.02707 -0.10578 0.00006 0.00455 5 R5 0.00733 -0.01750 -0.00004 0.00528 6 R6 -0.34399 0.50329 0.00013 0.00914 7 R7 -0.00287 -0.00559 0.00047 0.01121 8 R8 0.00677 -0.02245 0.00025 0.01461 9 R9 -0.38408 0.50903 -0.00059 0.01612 10 R10 -0.00238 -0.00465 0.00012 0.02252 11 R11 -0.00369 -0.00306 -0.00015 0.02360 12 R12 0.29580 0.05156 -0.00024 0.02670 13 R13 0.25791 0.02862 0.00000 0.02879 14 R14 0.04347 -0.09028 0.00003 0.03009 15 R15 -0.00560 -0.00255 -0.00025 0.03434 16 R16 0.01470 -0.01977 -0.00013 0.03504 17 R17 -0.22928 0.13773 -0.00006 0.03606 18 R18 -0.00719 0.00580 0.00020 0.03697 19 R19 0.04662 -0.08853 0.00021 0.04712 20 R20 -0.00725 0.00816 -0.00008 0.05137 21 R21 -0.00577 0.00212 -0.00007 0.05371 22 R22 0.01692 0.01294 -0.00022 0.06719 23 R23 -0.01358 0.00360 0.00002 0.06760 24 R24 -0.01126 0.01047 -0.00003 0.06926 25 R25 -0.15189 0.06870 0.00005 0.07385 26 R26 -0.01547 0.01000 -0.00018 0.07438 27 R27 -0.01140 0.01879 -0.00007 0.07772 28 A1 0.04753 -0.00976 -0.00018 0.08407 29 A2 0.02301 0.05210 0.00015 0.09165 30 A3 -0.10730 0.00712 -0.00024 0.09641 31 A4 0.01169 -0.09870 0.00024 0.10125 32 A5 0.01924 0.01895 0.00039 0.11577 33 A6 0.03917 -0.01058 0.00018 0.12151 34 A7 0.07301 -0.04291 0.00056 0.14540 35 A8 0.01769 0.04809 0.00006 0.15672 36 A9 0.02263 0.01773 -0.00009 0.16136 37 A10 0.01131 0.00141 0.00017 0.18598 38 A11 -0.10321 0.00136 0.00018 0.18959 39 A12 0.02781 -0.09530 -0.00008 0.19189 40 A13 0.08088 -0.03768 -0.00119 0.21495 41 A14 -0.04715 -0.01150 0.00354 0.27117 42 A15 0.05855 -0.00825 -0.00207 0.27695 43 A16 -0.01171 0.01969 0.00111 0.29439 44 A17 -0.04552 -0.01439 -0.00172 0.31042 45 A18 0.05693 -0.00755 -0.00112 0.33213 46 A19 -0.01113 0.02191 -0.00055 0.33424 47 A20 -0.07365 0.05478 0.00018 0.35365 48 A21 -0.05743 0.04748 -0.00002 0.35857 49 A22 0.03898 -0.06923 0.00010 0.35893 50 A23 0.03256 -0.01777 0.00069 0.36095 51 A24 0.02381 -0.05305 0.00055 0.36302 52 A25 0.04569 0.02361 -0.00102 0.36559 53 A26 -0.11679 0.03200 -0.00026 0.36893 54 A27 0.03323 0.00012 0.00049 0.37043 55 A28 0.03942 0.02924 0.00083 0.38494 56 A29 -0.01521 0.00096 -0.00022 0.39080 57 A30 -0.02163 -0.02918 -0.00034 0.47428 58 A31 0.04338 0.01755 0.00024 0.47770 59 A32 -0.02322 -0.02648 -0.00027 0.55430 60 A33 -0.01759 0.00379 -0.00007 0.56772 61 A34 0.02367 -0.06244 -0.00045 0.65089 62 A35 0.06396 -0.04632 -0.00020 1.01863 63 A36 0.00910 -0.05705 -0.00081 1.03455 64 A37 0.04523 0.02439 0.000001000.00000 65 A38 -0.11859 0.03006 0.000001000.00000 66 A39 0.03417 0.01267 0.000001000.00000 67 A40 0.00208 0.00602 0.000001000.00000 68 A41 -0.00499 -0.02127 0.000001000.00000 69 A42 0.03029 0.01905 0.000001000.00000 70 A43 0.00757 -0.00873 0.000001000.00000 71 A44 -0.03543 0.00158 0.000001000.00000 72 A45 0.00002 0.00095 0.000001000.00000 73 A46 -0.08025 0.03711 0.000001000.00000 74 A47 0.02594 0.01841 0.000001000.00000 75 A48 0.00357 0.00245 0.000001000.00000 76 A49 -0.00015 -0.01737 0.000001000.00000 77 A50 -0.03260 0.00806 0.000001000.00000 78 A51 0.00062 -0.01130 0.000001000.00000 79 A52 0.00218 -0.00250 0.000001000.00000 80 A53 -0.08145 0.04331 0.000001000.00000 81 D1 -0.13997 0.04156 0.000001000.00000 82 D2 -0.07984 0.05286 0.000001000.00000 83 D3 0.14205 -0.05050 0.000001000.00000 84 D4 0.07941 -0.04412 0.000001000.00000 85 D5 -0.00211 0.00835 0.000001000.00000 86 D6 -0.16158 0.14485 0.000001000.00000 87 D7 -0.05723 0.11034 0.000001000.00000 88 D8 0.16254 -0.15079 0.000001000.00000 89 D9 0.00307 -0.01428 0.000001000.00000 90 D10 0.10741 -0.04879 0.000001000.00000 91 D11 0.05651 -0.10611 0.000001000.00000 92 D12 -0.10296 0.03040 0.000001000.00000 93 D13 0.00138 -0.00411 0.000001000.00000 94 D14 0.02269 -0.12365 0.000001000.00000 95 D15 0.10244 -0.13187 0.000001000.00000 96 D16 -0.08922 0.04028 0.000001000.00000 97 D17 -0.00948 0.03206 0.000001000.00000 98 D18 -0.01222 0.01760 0.000001000.00000 99 D19 0.06752 0.00938 0.000001000.00000 100 D20 0.10108 0.01516 0.000001000.00000 101 D21 0.04175 0.00838 0.000001000.00000 102 D22 -0.01384 0.02202 0.000001000.00000 103 D23 0.06267 0.00039 0.000001000.00000 104 D24 0.00334 -0.00639 0.000001000.00000 105 D25 -0.05225 0.00725 0.000001000.00000 106 D26 0.00046 0.00020 0.000001000.00000 107 D27 -0.05887 -0.00658 0.000001000.00000 108 D28 -0.11446 0.00706 0.000001000.00000 109 D29 0.08383 -0.01610 0.000001000.00000 110 D30 0.00778 -0.03057 0.000001000.00000 111 D31 -0.02670 0.12696 0.000001000.00000 112 D32 -0.10276 0.11249 0.000001000.00000 113 D33 0.03415 -0.00803 0.000001000.00000 114 D34 -0.04191 -0.02250 0.000001000.00000 115 D35 -0.06317 0.00399 0.000001000.00000 116 D36 -0.00521 0.01294 0.000001000.00000 117 D37 0.04412 -0.00474 0.000001000.00000 118 D38 -0.09620 -0.01001 0.000001000.00000 119 D39 -0.03823 -0.00106 0.000001000.00000 120 D40 0.01110 -0.01874 0.000001000.00000 121 D41 -0.00388 0.00887 0.000001000.00000 122 D42 0.05408 0.01782 0.000001000.00000 123 D43 0.10341 0.00014 0.000001000.00000 124 D44 -0.03444 -0.00034 0.000001000.00000 125 D45 0.04576 0.01487 0.000001000.00000 126 D46 0.02788 -0.00229 0.000001000.00000 127 D47 -0.05564 0.00635 0.000001000.00000 128 D48 0.06451 -0.00022 0.000001000.00000 129 D49 -0.06298 0.00131 0.000001000.00000 130 D50 0.04419 -0.03440 0.000001000.00000 131 D51 0.05830 -0.03094 0.000001000.00000 132 D52 -0.02446 0.02474 0.000001000.00000 133 D53 -0.01035 0.02820 0.000001000.00000 134 D54 0.07475 -0.13214 0.000001000.00000 135 D55 0.08886 -0.12868 0.000001000.00000 136 D56 -0.01431 0.00064 0.000001000.00000 137 D57 -0.02159 0.01967 0.000001000.00000 138 D58 -0.03703 0.02136 0.000001000.00000 139 D59 -0.04398 0.10633 0.000001000.00000 140 D60 -0.05126 0.12536 0.000001000.00000 141 D61 -0.06671 0.12705 0.000001000.00000 142 D62 0.04576 -0.04826 0.000001000.00000 143 D63 0.03848 -0.02923 0.000001000.00000 144 D64 0.02303 -0.02754 0.000001000.00000 145 D65 0.00240 -0.00104 0.000001000.00000 146 D66 0.01687 -0.03277 0.000001000.00000 147 D67 -0.01232 -0.00768 0.000001000.00000 148 D68 0.00216 -0.03941 0.000001000.00000 149 D69 -0.07281 0.04178 0.000001000.00000 150 D70 0.02378 -0.04668 0.000001000.00000 151 D71 -0.07562 0.13950 0.000001000.00000 152 D72 -0.08678 0.07686 0.000001000.00000 153 D73 0.00981 -0.01160 0.000001000.00000 154 D74 -0.08959 0.17458 0.000001000.00000 155 D75 0.06151 -0.03595 0.000001000.00000 156 D76 0.04048 -0.00988 0.000001000.00000 157 D77 0.04483 -0.02120 0.000001000.00000 158 D78 0.06265 -0.13567 0.000001000.00000 159 D79 0.04162 -0.10960 0.000001000.00000 160 D80 0.04597 -0.12092 0.000001000.00000 161 D81 -0.02746 0.04454 0.000001000.00000 162 D82 -0.04849 0.07061 0.000001000.00000 163 D83 -0.04414 0.05929 0.000001000.00000 164 D84 -0.07056 0.06609 0.000001000.00000 165 D85 -0.07122 0.03923 0.000001000.00000 166 D86 -0.08549 0.03622 0.000001000.00000 167 D87 0.00133 0.00501 0.000001000.00000 168 D88 0.00272 -0.01799 0.000001000.00000 169 D89 0.01829 -0.01299 0.000001000.00000 170 D90 -0.00107 0.02804 0.000001000.00000 171 D91 0.00032 0.00504 0.000001000.00000 172 D92 0.01589 0.01004 0.000001000.00000 173 D93 -0.01210 0.01895 0.000001000.00000 174 D94 -0.01071 -0.00405 0.000001000.00000 175 D95 0.00486 0.00095 0.000001000.00000 176 D96 0.05206 -0.05778 0.000001000.00000 177 D97 0.06450 -0.02655 0.000001000.00000 178 D98 0.04922 -0.03715 0.000001000.00000 RFO step: Lambda0=2.657426220D-08 Lambda=-1.98043739D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01432296 RMS(Int)= 0.00016638 Iteration 2 RMS(Cart)= 0.00017951 RMS(Int)= 0.00006149 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66419 -0.00032 0.00000 -0.00027 -0.00026 2.66392 R2 2.66400 -0.00027 0.00000 0.00001 -0.00003 2.66397 R3 2.06529 -0.00034 0.00000 -0.00071 -0.00071 2.06458 R4 2.66326 0.00082 0.00000 0.00174 0.00173 2.66498 R5 2.81743 -0.00224 0.00000 -0.00603 -0.00603 2.81140 R6 4.09385 0.00041 0.00000 0.00630 0.00620 4.10005 R7 2.06394 0.00005 0.00000 0.00058 0.00058 2.06452 R8 2.81586 -0.00179 0.00000 -0.00462 -0.00457 2.81129 R9 4.10109 -0.00013 0.00000 0.00156 0.00159 4.10268 R10 2.30698 -0.00049 0.00000 -0.00056 -0.00060 2.30638 R11 2.30710 -0.00062 0.00000 -0.00069 -0.00064 2.30647 R12 5.04686 0.00056 0.00000 0.02884 0.02888 5.07574 R13 5.07116 -0.00004 0.00000 0.02866 0.02866 5.09982 R14 2.63569 -0.00015 0.00000 -0.00103 -0.00101 2.63469 R15 2.08206 0.00058 0.00000 0.00102 0.00102 2.08308 R16 2.80798 0.00258 0.00000 0.00811 0.00805 2.81602 R17 2.64013 -0.00041 0.00000 -0.00082 -0.00077 2.63936 R18 2.07780 0.00005 0.00000 -0.00002 -0.00002 2.07778 R19 2.63776 -0.00085 0.00000 -0.00280 -0.00278 2.63498 R20 2.07823 -0.00033 0.00000 -0.00068 -0.00068 2.07756 R21 2.08334 -0.00031 0.00000 -0.00050 -0.00050 2.08284 R22 2.81915 -0.00115 0.00000 -0.00424 -0.00425 2.81490 R23 2.12488 0.00010 0.00000 -0.00028 -0.00028 2.12460 R24 2.12720 0.00037 0.00000 0.00130 0.00130 2.12850 R25 2.87681 -0.00033 0.00000 -0.00064 -0.00066 2.87615 R26 2.12511 -0.00056 0.00000 -0.00120 -0.00121 2.12390 R27 2.12823 -0.00010 0.00000 0.00001 0.00001 2.12824 A1 1.88131 0.00088 0.00000 0.00244 0.00246 1.88377 A2 2.19965 -0.00013 0.00000 -0.00134 -0.00135 2.19831 A3 2.10532 -0.00041 0.00000 -0.00325 -0.00328 2.10203 A4 1.56022 0.00024 0.00000 0.00543 0.00550 1.56572 A5 1.86541 0.00044 0.00000 0.00197 0.00203 1.86744 A6 1.87720 -0.00024 0.00000 -0.00180 -0.00189 1.87531 A7 1.73509 0.00014 0.00000 0.00085 0.00079 1.73588 A8 2.19993 0.00003 0.00000 -0.00102 -0.00104 2.19889 A9 1.86759 0.00003 0.00000 -0.00011 -0.00017 1.86741 A10 1.87358 -0.00004 0.00000 0.00146 0.00137 1.87495 A11 2.10443 -0.00008 0.00000 -0.00209 -0.00203 2.10240 A12 1.57472 -0.00030 0.00000 -0.00825 -0.00820 1.56652 A13 1.71826 0.00044 0.00000 0.01512 0.01510 1.73336 A14 1.90476 -0.00064 0.00000 -0.00172 -0.00172 1.90304 A15 2.02442 0.00068 0.00000 0.00254 0.00243 2.02685 A16 2.35400 -0.00005 0.00000 -0.00080 -0.00070 2.35330 A17 1.90547 -0.00070 0.00000 -0.00249 -0.00253 1.90295 A18 2.02295 0.00087 0.00000 0.00366 0.00365 2.02661 A19 2.35475 -0.00017 0.00000 -0.00116 -0.00112 2.35363 A20 1.10220 0.00018 0.00000 0.01289 0.01275 1.11495 A21 1.13015 0.00016 0.00000 -0.01405 -0.01417 1.11598 A22 1.61391 0.00038 0.00000 0.00294 0.00299 1.61690 A23 1.70494 -0.00010 0.00000 -0.00256 -0.00250 1.70244 A24 1.74406 -0.00041 0.00000 -0.00161 -0.00174 1.74232 A25 2.10235 0.00003 0.00000 0.00014 0.00016 2.10251 A26 2.09215 -0.00029 0.00000 -0.00285 -0.00283 2.08932 A27 2.01959 0.00030 0.00000 0.00309 0.00307 2.02267 A28 2.06297 -0.00048 0.00000 -0.00103 -0.00107 2.06190 A29 2.10581 0.00028 0.00000 0.00183 0.00183 2.10764 A30 2.10028 0.00023 0.00000 0.00098 0.00097 2.10125 A31 2.05848 0.00077 0.00000 0.00282 0.00277 2.06125 A32 2.10188 -0.00039 0.00000 -0.00055 -0.00055 2.10133 A33 2.10878 -0.00035 0.00000 -0.00077 -0.00077 2.10802 A34 1.61935 0.00006 0.00000 -0.00173 -0.00165 1.61770 A35 1.70405 -0.00013 0.00000 -0.00313 -0.00313 1.70092 A36 1.74838 0.00010 0.00000 -0.00272 -0.00284 1.74554 A37 2.10396 -0.00007 0.00000 -0.00031 -0.00032 2.10364 A38 2.08428 0.00027 0.00000 0.00348 0.00345 2.08773 A39 2.02226 -0.00020 0.00000 -0.00012 -0.00010 2.02217 A40 1.92419 -0.00012 0.00000 0.00290 0.00275 1.92694 A41 1.87297 0.00031 0.00000 0.00019 0.00027 1.87324 A42 1.98119 -0.00033 0.00000 -0.00012 -0.00022 1.98097 A43 1.85434 0.00000 0.00000 -0.00136 -0.00136 1.85298 A44 1.91839 0.00033 0.00000 0.00127 0.00144 1.91983 A45 1.90786 -0.00017 0.00000 -0.00308 -0.00309 1.90477 A46 2.19867 -0.00042 0.00000 -0.00586 -0.00615 2.19252 A47 1.98086 0.00016 0.00000 0.00073 0.00065 1.98151 A48 1.92321 -0.00013 0.00000 0.00207 0.00205 1.92526 A49 1.87126 0.00003 0.00000 0.00049 0.00052 1.87178 A50 1.92200 0.00005 0.00000 -0.00152 -0.00150 1.92050 A51 1.90457 -0.00012 0.00000 -0.00006 -0.00004 1.90454 A52 1.85705 0.00001 0.00000 -0.00185 -0.00181 1.85523 A53 2.18990 -0.00015 0.00000 -0.00094 -0.00123 2.18867 D1 -0.02074 0.00012 0.00000 0.00429 0.00431 -0.01643 D2 3.12511 0.00008 0.00000 -0.00036 -0.00031 3.12480 D3 0.01928 -0.00006 0.00000 -0.00177 -0.00179 0.01748 D4 -3.11861 -0.00003 0.00000 -0.00313 -0.00320 -3.12181 D5 -0.00537 -0.00015 0.00000 0.00510 0.00510 -0.00027 D6 2.64224 -0.00022 0.00000 -0.00209 -0.00205 2.64020 D7 -1.81075 0.00027 0.00000 0.01540 0.01539 -1.79535 D8 -2.64996 0.00016 0.00000 0.01123 0.01117 -2.63879 D9 -0.00235 0.00009 0.00000 0.00404 0.00403 0.00168 D10 1.82785 0.00058 0.00000 0.02153 0.02147 1.84932 D11 1.78356 -0.00008 0.00000 0.01019 0.01021 1.79377 D12 -1.85202 -0.00015 0.00000 0.00300 0.00307 -1.84895 D13 -0.02182 0.00034 0.00000 0.02049 0.02051 -0.00132 D14 -2.68731 0.00019 0.00000 0.00365 0.00361 -2.68370 D15 0.44958 0.00016 0.00000 0.00540 0.00540 0.45498 D16 -0.01033 -0.00002 0.00000 -0.00154 -0.00151 -0.01185 D17 3.12655 -0.00005 0.00000 0.00021 0.00028 3.12683 D18 1.93928 -0.00009 0.00000 -0.00258 -0.00265 1.93663 D19 -1.20702 -0.00012 0.00000 -0.00083 -0.00086 -1.20787 D20 1.21142 0.00000 0.00000 -0.01528 -0.01527 1.19615 D21 -0.90613 0.00008 0.00000 -0.01421 -0.01422 -0.92035 D22 -2.96767 0.00030 0.00000 -0.01255 -0.01257 -2.98024 D23 -1.02004 0.00010 0.00000 -0.01555 -0.01554 -1.03559 D24 -3.13760 0.00018 0.00000 -0.01448 -0.01449 3.13110 D25 1.08405 0.00041 0.00000 -0.01282 -0.01284 1.07121 D26 -2.96036 -0.00036 0.00000 -0.01749 -0.01750 -2.97786 D27 1.20527 -0.00028 0.00000 -0.01643 -0.01645 1.18882 D28 -0.85627 -0.00006 0.00000 -0.01477 -0.01480 -0.87107 D29 0.01432 -0.00014 0.00000 -0.00531 -0.00530 0.00901 D30 -3.13268 -0.00009 0.00000 0.00060 0.00056 -3.13212 D31 2.69444 -0.00017 0.00000 -0.01170 -0.01168 2.68277 D32 -0.45256 -0.00012 0.00000 -0.00579 -0.00581 -0.45837 D33 -1.92546 -0.00027 0.00000 -0.01268 -0.01262 -1.93808 D34 1.21073 -0.00022 0.00000 -0.00677 -0.00676 1.20397 D35 1.05518 -0.00031 0.00000 -0.01756 -0.01761 1.03757 D36 -3.11297 -0.00022 0.00000 -0.01721 -0.01723 -3.13020 D37 -1.05504 -0.00003 0.00000 -0.01506 -0.01512 -1.07016 D38 -1.18145 -0.00021 0.00000 -0.01352 -0.01357 -1.19502 D39 0.93358 -0.00012 0.00000 -0.01317 -0.01319 0.92039 D40 2.99151 0.00007 0.00000 -0.01103 -0.01107 2.98043 D41 2.99013 -0.00012 0.00000 -0.01137 -0.01143 2.97870 D42 -1.17802 -0.00003 0.00000 -0.01102 -0.01105 -1.18907 D43 0.87990 0.00016 0.00000 -0.00887 -0.00893 0.87097 D44 1.49573 -0.00032 0.00000 0.02607 0.02606 1.52180 D45 -1.64018 -0.00038 0.00000 0.01986 0.01990 -1.62027 D46 -1.53657 -0.00005 0.00000 0.00981 0.00980 -1.52677 D47 1.60997 -0.00001 0.00000 0.00799 0.00793 1.61789 D48 0.93380 -0.00006 0.00000 -0.03888 -0.03883 0.89497 D49 -0.84230 -0.00014 0.00000 -0.03780 -0.03785 -0.88015 D50 -1.19230 -0.00004 0.00000 -0.00441 -0.00431 -1.19661 D51 1.77005 0.00019 0.00000 0.00691 0.00701 1.77706 D52 -2.94475 -0.00016 0.00000 -0.00322 -0.00323 -2.94798 D53 0.01760 0.00007 0.00000 0.00810 0.00809 0.02569 D54 0.60418 -0.00035 0.00000 -0.00502 -0.00505 0.59913 D55 -2.71666 -0.00012 0.00000 0.00630 0.00627 -2.71039 D56 -0.99293 0.00016 0.00000 -0.01674 -0.01679 -1.00972 D57 -3.00527 0.00005 0.00000 -0.01675 -0.01675 -3.02202 D58 1.16797 0.00026 0.00000 -0.01293 -0.01293 1.15504 D59 -2.71529 0.00004 0.00000 -0.01849 -0.01852 -2.73381 D60 1.55556 -0.00007 0.00000 -0.01850 -0.01849 1.53707 D61 -0.55439 0.00014 0.00000 -0.01468 -0.01466 -0.56905 D62 0.81506 -0.00008 0.00000 -0.01963 -0.01969 0.79537 D63 -1.19727 -0.00019 0.00000 -0.01963 -0.01965 -1.21693 D64 2.97596 0.00002 0.00000 -0.01581 -0.01582 2.96014 D65 -0.01153 0.00004 0.00000 0.01090 0.01094 -0.00059 D66 2.95230 0.00019 0.00000 0.02021 0.02022 2.97252 D67 -2.97446 -0.00020 0.00000 -0.00047 -0.00043 -2.97489 D68 -0.01063 -0.00005 0.00000 0.00884 0.00885 -0.00178 D69 1.20231 -0.00003 0.00000 -0.00452 -0.00459 1.19772 D70 2.95728 -0.00016 0.00000 -0.00928 -0.00932 2.94796 D71 -0.60102 -0.00024 0.00000 -0.00097 -0.00094 -0.60196 D72 -1.76078 -0.00017 0.00000 -0.01389 -0.01394 -1.77472 D73 -0.00581 -0.00031 0.00000 -0.01866 -0.01866 -0.02448 D74 2.71907 -0.00038 0.00000 -0.01034 -0.01028 2.70879 D75 -1.12997 -0.00030 0.00000 -0.01628 -0.01634 -1.14631 D76 1.03468 -0.00021 0.00000 -0.01614 -0.01625 1.01843 D77 3.04877 -0.00026 0.00000 -0.01699 -0.01705 3.03172 D78 0.59931 -0.00009 0.00000 -0.01900 -0.01906 0.58025 D79 2.76397 -0.00001 0.00000 -0.01887 -0.01897 2.74499 D80 -1.50514 -0.00005 0.00000 -0.01972 -0.01977 -1.52491 D81 -2.94008 -0.00014 0.00000 -0.01116 -0.01116 -2.95124 D82 -0.77543 -0.00006 0.00000 -0.01103 -0.01107 -0.78650 D83 1.23865 -0.00010 0.00000 -0.01187 -0.01187 1.22678 D84 0.31768 -0.00004 0.00000 0.03952 0.03944 0.35712 D85 2.34172 0.00027 0.00000 0.04045 0.04038 2.38211 D86 -1.87915 0.00023 0.00000 0.03669 0.03670 -1.84245 D87 -0.03190 0.00003 0.00000 0.02469 0.02471 -0.00719 D88 -2.19721 0.00005 0.00000 0.02260 0.02270 -2.17451 D89 2.05364 0.00008 0.00000 0.02574 0.02576 2.07940 D90 2.13215 -0.00012 0.00000 0.02939 0.02928 2.16144 D91 -0.03316 -0.00010 0.00000 0.02730 0.02727 -0.00589 D92 -2.06549 -0.00007 0.00000 0.03044 0.03033 -2.03516 D93 -2.12211 -0.00003 0.00000 0.02670 0.02668 -2.09543 D94 1.99576 -0.00001 0.00000 0.02461 0.02467 2.02043 D95 -0.03657 0.00002 0.00000 0.02775 0.02773 -0.00884 D96 -0.40434 -0.00003 0.00000 0.03270 0.03264 -0.37170 D97 1.79397 0.00011 0.00000 0.03403 0.03387 1.82784 D98 -2.42737 0.00000 0.00000 0.03209 0.03200 -2.39537 Item Value Threshold Converged? Maximum Force 0.002578 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.063109 0.001800 NO RMS Displacement 0.014330 0.001200 NO Predicted change in Energy=-1.026589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.036777 0.048254 0.343684 2 6 0 0.243628 0.728918 -1.030974 3 1 0 -0.127593 1.374837 -1.830103 4 6 0 0.282581 -0.680565 -1.056322 5 1 0 -0.053246 -1.317373 -1.878053 6 6 0 1.419803 -1.099715 -0.193650 7 6 0 1.358319 1.179080 -0.154531 8 8 0 1.905409 -2.171876 0.129211 9 8 0 1.787961 2.264117 0.202951 10 6 0 -1.365308 -1.398562 0.161207 11 6 0 -2.315315 -0.754027 -0.629930 12 6 0 -2.354056 0.641933 -0.606902 13 6 0 -1.440552 1.310994 0.206818 14 1 0 -1.175765 -2.477610 0.039433 15 1 0 -2.905703 -1.314782 -1.368796 16 1 0 -2.973913 1.193208 -1.328389 17 1 0 -1.309801 2.402132 0.122295 18 6 0 -0.981935 -0.815077 1.477716 19 1 0 0.039202 -1.173187 1.782786 20 1 0 -1.698956 -1.220505 2.245945 21 6 0 -1.029591 0.705933 1.504456 22 1 0 -0.034980 1.116717 1.828801 23 1 0 -1.776520 1.038072 2.279145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359740 0.000000 3 H 3.342106 1.092531 0.000000 4 C 2.359746 1.410249 2.234202 0.000000 5 H 3.342043 2.234498 2.693663 1.092495 0.000000 6 C 1.409687 2.329892 3.346016 1.487671 2.248214 7 C 1.409713 1.487728 2.248065 2.329961 3.345941 8 O 2.234330 3.538665 4.533341 2.502612 2.931828 9 O 2.234226 2.502873 2.931463 3.538798 4.532957 10 C 3.701453 2.921667 3.631666 2.171045 2.426248 11 C 4.531257 2.984652 3.280031 2.633680 2.644262 12 C 4.531609 2.633507 2.643956 2.983761 3.278479 13 C 3.702035 2.169655 2.424250 2.920791 3.630374 14 H 4.097925 3.666370 4.408535 2.560630 2.506582 15 H 5.405420 3.769498 3.894195 3.265735 2.897561 16 H 5.404976 3.264443 2.895900 3.766935 3.890429 17 H 4.097480 2.557893 2.502959 3.664402 4.406250 18 C 3.338262 3.190524 4.057990 2.835215 3.517947 19 H 2.748316 3.402505 4.424163 2.891789 3.664844 20 H 4.379960 4.279261 5.081254 3.888829 4.441295 21 C 3.344032 2.837256 3.518568 3.194020 4.060590 22 H 2.763940 2.899366 3.669167 3.413943 4.434625 23 H 4.389418 3.890175 4.440528 4.280065 5.079379 6 7 8 9 10 6 C 0.000000 7 C 2.279960 0.000000 8 O 1.220484 3.407157 0.000000 9 O 3.407081 1.220529 4.438160 0.000000 10 C 2.823487 3.763252 3.361046 4.833225 0.000000 11 C 3.776367 4.178336 4.516758 5.161372 1.394216 12 C 4.176856 3.778213 5.157753 4.521465 2.393999 13 C 3.762117 2.825182 4.830306 3.366268 2.710984 14 H 2.947864 4.453155 3.097607 5.594139 1.102316 15 H 4.487452 5.086813 5.111305 6.108142 2.172728 16 H 5.084277 4.488471 6.103783 5.115398 3.394669 17 H 4.451235 2.948110 5.590990 3.101884 3.801298 18 C 2.939869 3.481045 3.463542 4.333449 1.490176 19 H 2.412003 3.320607 2.685967 4.167625 2.157071 20 H 3.961423 4.568065 4.286854 5.336197 2.118763 21 C 3.484748 2.945882 4.334433 3.472817 2.519111 22 H 3.334558 2.424619 4.179541 2.698709 3.298071 23 H 4.571798 3.971130 5.336908 4.303405 3.254526 11 12 13 14 15 11 C 0.000000 12 C 1.396687 0.000000 13 C 2.393673 1.394372 0.000000 14 H 2.171948 3.396714 3.801533 0.000000 15 H 1.099512 2.171067 3.394691 2.515544 0.000000 16 H 2.171018 1.099396 2.173000 4.310357 2.509243 17 H 3.396799 2.172671 1.102190 4.882286 4.311114 18 C 2.494755 2.889848 2.519064 2.206863 3.471774 19 H 3.397152 3.838352 3.293099 2.493380 4.315667 20 H 2.977945 3.469375 3.260873 2.592824 3.812018 21 C 2.887937 2.493218 1.489581 3.507508 3.982294 22 H 3.839919 3.396496 2.155042 4.174017 4.937395 23 H 3.458995 2.969805 2.117050 4.211560 4.485360 16 17 18 19 20 16 H 0.000000 17 H 2.516992 0.000000 18 C 3.984395 3.506436 0.000000 19 H 4.935392 4.166527 1.124292 0.000000 20 H 4.497487 4.217206 1.126351 1.799429 0.000000 21 C 3.470279 2.205896 1.521991 2.179651 2.170027 22 H 4.314050 2.487896 2.179865 2.291568 2.899212 23 H 3.804224 2.594319 2.169750 2.903943 2.260152 21 22 23 21 C 0.000000 22 H 1.123919 0.000000 23 H 1.126216 1.800543 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 8 0 -2.073741 0.002002 0.275366 2 6 0 -0.293046 -0.706174 -1.101582 3 1 0 0.064151 -1.348959 -1.909581 4 6 0 -0.292082 0.704073 -1.103469 5 1 0 0.066049 1.344702 -1.912717 6 6 0 -1.421708 1.140830 -0.239553 7 6 0 -1.424751 -1.139127 -0.238373 8 8 0 -1.878625 2.220785 0.098834 9 8 0 -1.886775 -2.217367 0.098709 10 6 0 1.368751 1.354798 0.134121 11 6 0 2.304492 0.696886 -0.662985 12 6 0 2.303708 -0.699801 -0.663192 13 6 0 1.367274 -1.356185 0.134632 14 1 0 1.210392 2.440654 0.029529 15 1 0 2.914481 1.252921 -1.389390 16 1 0 2.911687 -1.256321 -1.390736 17 1 0 1.206254 -2.441630 0.031160 18 6 0 0.961904 0.760578 1.438729 19 1 0 -0.050370 1.142319 1.744682 20 1 0 1.685882 1.132719 2.217211 21 6 0 0.966484 -0.761405 1.440179 22 1 0 -0.041072 -1.149216 1.752633 23 1 0 1.699514 -1.127388 2.212892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192705 0.8825180 0.6765600 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 470.6576779510 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004045 -0.001252 0.003869 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504133595435E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000224228 0.000010489 0.000083477 2 6 -0.000198117 -0.000175586 -0.000152789 3 1 -0.000017337 0.000034203 -0.000024594 4 6 -0.000217437 0.000147112 -0.000000121 5 1 -0.000054655 -0.000014867 0.000011462 6 6 0.000104005 0.000114618 0.000052645 7 6 0.000144554 -0.000060887 0.000175847 8 8 0.000209323 -0.000102809 0.000033962 9 8 0.000026614 -0.000018713 0.000055001 10 6 0.000334025 0.000016860 0.000314692 11 6 -0.000278060 -0.000031233 0.000006900 12 6 -0.000093672 0.000026062 -0.000083339 13 6 0.000008981 0.000096880 -0.000105327 14 1 0.000024043 0.000056991 0.000081430 15 1 0.000039103 0.000009428 -0.000037630 16 1 -0.000022296 0.000031836 -0.000046775 17 1 -0.000072701 0.000048869 -0.000004248 18 6 -0.000117179 -0.000203475 0.000012375 19 1 -0.000150640 -0.000048572 -0.000293344 20 1 -0.000032735 0.000011130 -0.000138054 21 6 0.000026905 -0.000003843 0.000127163 22 1 0.000082145 0.000008206 -0.000136364 23 1 0.000030903 0.000047300 0.000067628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334025 RMS 0.000117633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368738 RMS 0.000069794 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 35 37 39 40 45 46 47 48 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07466 0.00041 0.00223 0.00463 0.00573 Eigenvalues --- 0.00940 0.01113 0.01447 0.01615 0.02259 Eigenvalues --- 0.02358 0.02671 0.02868 0.03008 0.03436 Eigenvalues --- 0.03501 0.03601 0.03688 0.04700 0.05138 Eigenvalues --- 0.05363 0.06716 0.06772 0.06916 0.07369 Eigenvalues --- 0.07426 0.07751 0.08366 0.09114 0.09647 Eigenvalues --- 0.10108 0.11537 0.12210 0.14553 0.15711 Eigenvalues --- 0.16161 0.18604 0.18955 0.19171 0.21501 Eigenvalues --- 0.27303 0.27773 0.29509 0.31133 0.33218 Eigenvalues --- 0.33517 0.35374 0.35858 0.35894 0.36100 Eigenvalues --- 0.36311 0.36623 0.36907 0.37061 0.38632 Eigenvalues --- 0.39115 0.47503 0.47976 0.55450 0.56784 Eigenvalues --- 0.65098 1.01810 1.036131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.51056 0.50398 0.17458 -0.15031 0.14403 D71 R17 D78 D54 D55 1 0.14127 0.13625 -0.13606 -0.13115 -0.12898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04222 -0.00192 0.00001 -0.07466 2 R2 0.04265 -0.00187 -0.00009 0.00041 3 R3 -0.00302 -0.00486 0.00006 0.00223 4 R4 0.02793 -0.10576 0.00000 0.00463 5 R5 0.00825 -0.01715 0.00005 0.00573 6 R6 -0.34798 0.50398 0.00002 0.00940 7 R7 -0.00301 -0.00559 0.00001 0.01113 8 R8 0.00767 -0.02188 0.00002 0.01447 9 R9 -0.38477 0.51056 0.00001 0.01615 10 R10 -0.00305 -0.00441 -0.00002 0.02259 11 R11 -0.00289 -0.00306 0.00001 0.02358 12 R12 0.29105 0.05061 -0.00001 0.02671 13 R13 0.25390 0.02509 0.00003 0.02868 14 R14 0.04448 -0.09010 -0.00003 0.03008 15 R15 -0.00585 -0.00257 0.00001 0.03436 16 R16 0.01394 -0.02046 0.00001 0.03501 17 R17 -0.22856 0.13625 -0.00005 0.03601 18 R18 -0.00733 0.00576 -0.00001 0.03688 19 R19 0.04706 -0.08921 -0.00002 0.04700 20 R20 -0.00730 0.00808 0.00003 0.05138 21 R21 -0.00582 0.00235 -0.00005 0.05363 22 R22 0.01805 0.01296 0.00004 0.06716 23 R23 -0.01374 0.00345 -0.00007 0.06772 24 R24 -0.01166 0.01018 -0.00004 0.06916 25 R25 -0.15084 0.06721 0.00003 0.07369 26 R26 -0.01574 0.01051 0.00008 0.07426 27 R27 -0.01163 0.01887 -0.00008 0.07751 28 A1 0.04735 -0.00966 0.00001 0.08366 29 A2 0.02199 0.05252 0.00022 0.09114 30 A3 -0.10742 0.00760 0.00000 0.09647 31 A4 0.01229 -0.09917 0.00011 0.10108 32 A5 0.01955 0.01862 0.00023 0.11537 33 A6 0.03972 -0.01083 0.00004 0.12210 34 A7 0.07220 -0.04160 0.00005 0.14553 35 A8 0.01722 0.04772 0.00001 0.15711 36 A9 0.02145 0.01820 0.00003 0.16161 37 A10 0.01064 0.00109 -0.00002 0.18604 38 A11 -0.10290 0.00199 -0.00011 0.18955 39 A12 0.03022 -0.09466 -0.00003 0.19171 40 A13 0.08005 -0.03759 0.00014 0.21501 41 A14 -0.04592 -0.01195 0.00044 0.27303 42 A15 0.05760 -0.00731 0.00035 0.27773 43 A16 -0.01166 0.01926 -0.00023 0.29509 44 A17 -0.04521 -0.01421 0.00038 0.31133 45 A18 0.05705 -0.00745 0.00017 0.33218 46 A19 -0.01167 0.02165 0.00002 0.33517 47 A20 -0.07487 0.05647 0.00001 0.35374 48 A21 -0.05500 0.04977 -0.00002 0.35858 49 A22 0.03904 -0.06965 0.00001 0.35894 50 A23 0.03378 -0.01767 -0.00011 0.36100 51 A24 0.02421 -0.05256 -0.00006 0.36311 52 A25 0.04501 0.02394 0.00013 0.36623 53 A26 -0.11608 0.03195 0.00002 0.36907 54 A27 0.03271 -0.00042 -0.00010 0.37061 55 A28 0.03970 0.02870 -0.00004 0.38632 56 A29 -0.01566 0.00151 -0.00003 0.39115 57 A30 -0.02177 -0.02946 0.00001 0.47503 58 A31 0.04240 0.01796 0.00010 0.47976 59 A32 -0.02278 -0.02656 0.00021 0.55450 60 A33 -0.01733 0.00399 0.00000 0.56784 61 A34 0.02422 -0.06205 0.00007 0.65098 62 A35 0.06430 -0.04578 -0.00007 1.01810 63 A36 0.01039 -0.05729 0.00014 1.03613 64 A37 0.04533 0.02351 0.000001000.00000 65 A38 -0.11891 0.03014 0.000001000.00000 66 A39 0.03440 0.01183 0.000001000.00000 67 A40 0.00186 0.00581 0.000001000.00000 68 A41 -0.00404 -0.02144 0.000001000.00000 69 A42 0.02883 0.02017 0.000001000.00000 70 A43 0.00675 -0.00803 0.000001000.00000 71 A44 -0.03442 0.00065 0.000001000.00000 72 A45 0.00057 0.00035 0.000001000.00000 73 A46 -0.07812 0.03672 0.000001000.00000 74 A47 0.02673 0.01702 0.000001000.00000 75 A48 0.00346 0.00323 0.000001000.00000 76 A49 -0.00114 -0.01708 0.000001000.00000 77 A50 -0.03350 0.00841 0.000001000.00000 78 A51 0.00058 -0.01086 0.000001000.00000 79 A52 0.00341 -0.00294 0.000001000.00000 80 A53 -0.08341 0.04426 0.000001000.00000 81 D1 -0.14014 0.04571 0.000001000.00000 82 D2 -0.07969 0.05897 0.000001000.00000 83 D3 0.14132 -0.05479 0.000001000.00000 84 D4 0.07921 -0.04995 0.000001000.00000 85 D5 -0.00257 0.00812 0.000001000.00000 86 D6 -0.16300 0.14403 0.000001000.00000 87 D7 -0.05980 0.10973 0.000001000.00000 88 D8 0.16238 -0.15031 0.000001000.00000 89 D9 0.00196 -0.01440 0.000001000.00000 90 D10 0.10515 -0.04870 0.000001000.00000 91 D11 0.05683 -0.10682 0.000001000.00000 92 D12 -0.10359 0.02909 0.000001000.00000 93 D13 -0.00040 -0.00521 0.000001000.00000 94 D14 0.02415 -0.12025 0.000001000.00000 95 D15 0.10292 -0.12646 0.000001000.00000 96 D16 -0.08788 0.04296 0.000001000.00000 97 D17 -0.00910 0.03675 0.000001000.00000 98 D18 -0.01028 0.02035 0.000001000.00000 99 D19 0.06850 0.01414 0.000001000.00000 100 D20 0.10254 0.01477 0.000001000.00000 101 D21 0.04338 0.00827 0.000001000.00000 102 D22 -0.01238 0.02214 0.000001000.00000 103 D23 0.06461 -0.00001 0.000001000.00000 104 D24 0.00545 -0.00651 0.000001000.00000 105 D25 -0.05032 0.00736 0.000001000.00000 106 D26 0.00228 -0.00033 0.000001000.00000 107 D27 -0.05688 -0.00683 0.000001000.00000 108 D28 -0.11264 0.00704 0.000001000.00000 109 D29 0.08469 -0.01860 0.000001000.00000 110 D30 0.00815 -0.03538 0.000001000.00000 111 D31 -0.02639 0.12369 0.000001000.00000 112 D32 -0.10294 0.10691 0.000001000.00000 113 D33 0.03526 -0.01040 0.000001000.00000 114 D34 -0.04129 -0.02718 0.000001000.00000 115 D35 -0.06060 0.00385 0.000001000.00000 116 D36 -0.00313 0.01312 0.000001000.00000 117 D37 0.04587 -0.00477 0.000001000.00000 118 D38 -0.09358 -0.01036 0.000001000.00000 119 D39 -0.03611 -0.00110 0.000001000.00000 120 D40 0.01289 -0.01898 0.000001000.00000 121 D41 -0.00201 0.00896 0.000001000.00000 122 D42 0.05546 0.01822 0.000001000.00000 123 D43 0.10446 0.00034 0.000001000.00000 124 D44 -0.03746 0.00053 0.000001000.00000 125 D45 0.04311 0.01820 0.000001000.00000 126 D46 0.02516 -0.00481 0.000001000.00000 127 D47 -0.05764 0.00173 0.000001000.00000 128 D48 0.07040 0.00010 0.000001000.00000 129 D49 -0.05674 -0.00115 0.000001000.00000 130 D50 0.04542 -0.03410 0.000001000.00000 131 D51 0.05864 -0.03193 0.000001000.00000 132 D52 -0.02473 0.02512 0.000001000.00000 133 D53 -0.01150 0.02729 0.000001000.00000 134 D54 0.07624 -0.13115 0.000001000.00000 135 D55 0.08946 -0.12898 0.000001000.00000 136 D56 -0.01325 0.00125 0.000001000.00000 137 D57 -0.01999 0.01975 0.000001000.00000 138 D58 -0.03580 0.02159 0.000001000.00000 139 D59 -0.04341 0.10685 0.000001000.00000 140 D60 -0.05014 0.12535 0.000001000.00000 141 D61 -0.06596 0.12719 0.000001000.00000 142 D62 0.04828 -0.04759 0.000001000.00000 143 D63 0.04155 -0.02909 0.000001000.00000 144 D64 0.02573 -0.02725 0.000001000.00000 145 D65 0.00110 -0.00210 0.000001000.00000 146 D66 0.01470 -0.03222 0.000001000.00000 147 D67 -0.01266 -0.00734 0.000001000.00000 148 D68 0.00094 -0.03745 0.000001000.00000 149 D69 -0.07192 0.04311 0.000001000.00000 150 D70 0.02512 -0.04459 0.000001000.00000 151 D71 -0.07694 0.14127 0.000001000.00000 152 D72 -0.08505 0.07642 0.000001000.00000 153 D73 0.01198 -0.01129 0.000001000.00000 154 D74 -0.09008 0.17458 0.000001000.00000 155 D75 0.06309 -0.03629 0.000001000.00000 156 D76 0.04141 -0.01010 0.000001000.00000 157 D77 0.04662 -0.02141 0.000001000.00000 158 D78 0.06610 -0.13606 0.000001000.00000 159 D79 0.04442 -0.10987 0.000001000.00000 160 D80 0.04963 -0.12118 0.000001000.00000 161 D81 -0.02671 0.04382 0.000001000.00000 162 D82 -0.04839 0.07001 0.000001000.00000 163 D83 -0.04317 0.05870 0.000001000.00000 164 D84 -0.07690 0.06510 0.000001000.00000 165 D85 -0.07697 0.03826 0.000001000.00000 166 D86 -0.09043 0.03448 0.000001000.00000 167 D87 -0.00116 0.00522 0.000001000.00000 168 D88 0.00053 -0.01807 0.000001000.00000 169 D89 0.01506 -0.01301 0.000001000.00000 170 D90 -0.00411 0.02822 0.000001000.00000 171 D91 -0.00242 0.00492 0.000001000.00000 172 D92 0.01211 0.00998 0.000001000.00000 173 D93 -0.01508 0.01912 0.000001000.00000 174 D94 -0.01340 -0.00418 0.000001000.00000 175 D95 0.00114 0.00088 0.000001000.00000 176 D96 0.04641 -0.05609 0.000001000.00000 177 D97 0.05908 -0.02579 0.000001000.00000 178 D98 0.04411 -0.03594 0.000001000.00000 RFO step: Lambda0=1.398658703D-09 Lambda=-2.56380583D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01561891 RMS(Int)= 0.00023327 Iteration 2 RMS(Cart)= 0.00026583 RMS(Int)= 0.00008262 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66392 0.00003 0.00000 0.00040 0.00037 2.66429 R2 2.66397 0.00003 0.00000 0.00048 0.00043 2.66440 R3 2.06458 0.00004 0.00000 0.00026 0.00026 2.06485 R4 2.66498 -0.00009 0.00000 -0.00112 -0.00114 2.66384 R5 2.81140 0.00033 0.00000 0.00331 0.00334 2.81474 R6 4.10005 0.00003 0.00000 0.00061 0.00057 4.10062 R7 2.06452 0.00002 0.00000 0.00044 0.00044 2.06496 R8 2.81129 0.00029 0.00000 0.00379 0.00384 2.81513 R9 4.10268 0.00002 0.00000 -0.00195 -0.00199 4.10069 R10 2.30638 0.00014 0.00000 0.00016 0.00013 2.30651 R11 2.30647 0.00001 0.00000 0.00011 0.00011 2.30658 R12 5.07574 0.00001 0.00000 0.02410 0.02418 5.09992 R13 5.09982 -0.00004 0.00000 0.00759 0.00761 5.10744 R14 2.63469 0.00024 0.00000 0.00137 0.00139 2.63607 R15 2.08308 -0.00006 0.00000 -0.00065 -0.00065 2.08243 R16 2.81602 -0.00037 0.00000 -0.00489 -0.00498 2.81104 R17 2.63936 0.00009 0.00000 0.00035 0.00041 2.63977 R18 2.07778 0.00000 0.00000 -0.00016 -0.00016 2.07762 R19 2.63498 0.00013 0.00000 0.00138 0.00141 2.63639 R20 2.07756 0.00006 0.00000 0.00047 0.00047 2.07803 R21 2.08284 0.00004 0.00000 0.00050 0.00050 2.08334 R22 2.81490 0.00014 0.00000 0.00149 0.00145 2.81635 R23 2.12460 -0.00009 0.00000 -0.00100 -0.00099 2.12361 R24 2.12850 -0.00008 0.00000 -0.00029 -0.00029 2.12820 R25 2.87615 0.00009 0.00000 0.00032 0.00032 2.87647 R26 2.12390 0.00005 0.00000 0.00049 0.00047 2.12437 R27 2.12824 0.00004 0.00000 0.00001 0.00001 2.12824 A1 1.88377 -0.00011 0.00000 -0.00197 -0.00194 1.88183 A2 2.19831 0.00003 0.00000 -0.00008 -0.00009 2.19821 A3 2.10203 0.00003 0.00000 0.00189 0.00191 2.10394 A4 1.56572 -0.00006 0.00000 0.00271 0.00279 1.56852 A5 1.86744 -0.00007 0.00000 -0.00011 -0.00009 1.86735 A6 1.87531 0.00004 0.00000 -0.00256 -0.00265 1.87267 A7 1.73588 0.00005 0.00000 -0.00389 -0.00395 1.73193 A8 2.19889 0.00000 0.00000 -0.00065 -0.00066 2.19823 A9 1.86741 -0.00001 0.00000 -0.00113 -0.00116 1.86626 A10 1.87495 0.00001 0.00000 0.00263 0.00257 1.87752 A11 2.10240 -0.00001 0.00000 -0.00077 -0.00072 2.10168 A12 1.56652 -0.00001 0.00000 -0.00552 -0.00547 1.56104 A13 1.73336 0.00005 0.00000 0.00917 0.00911 1.74247 A14 1.90304 0.00009 0.00000 0.00180 0.00180 1.90483 A15 2.02685 -0.00011 0.00000 -0.00179 -0.00194 2.02491 A16 2.35330 0.00002 0.00000 -0.00002 0.00012 2.35342 A17 1.90295 0.00011 0.00000 0.00135 0.00133 1.90427 A18 2.02661 -0.00012 0.00000 -0.00110 -0.00118 2.02542 A19 2.35363 0.00001 0.00000 -0.00025 -0.00014 2.35349 A20 1.11495 -0.00012 0.00000 0.01239 0.01216 1.12712 A21 1.11598 -0.00006 0.00000 -0.01917 -0.01935 1.09663 A22 1.61690 0.00003 0.00000 0.00370 0.00382 1.62072 A23 1.70244 0.00001 0.00000 -0.00182 -0.00178 1.70066 A24 1.74232 -0.00001 0.00000 0.00393 0.00372 1.74604 A25 2.10251 0.00001 0.00000 0.00085 0.00086 2.10337 A26 2.08932 0.00002 0.00000 -0.00299 -0.00300 2.08632 A27 2.02267 -0.00005 0.00000 -0.00015 -0.00015 2.02252 A28 2.06190 -0.00001 0.00000 -0.00082 -0.00087 2.06103 A29 2.10764 0.00000 0.00000 0.00033 0.00035 2.10799 A30 2.10125 0.00000 0.00000 -0.00028 -0.00026 2.10099 A31 2.06125 -0.00007 0.00000 -0.00046 -0.00050 2.06075 A32 2.10133 0.00004 0.00000 0.00018 0.00020 2.10153 A33 2.10802 0.00003 0.00000 -0.00022 -0.00020 2.10781 A34 1.61770 0.00006 0.00000 -0.00120 -0.00107 1.61663 A35 1.70092 0.00003 0.00000 0.00184 0.00187 1.70279 A36 1.74554 -0.00010 0.00000 -0.00356 -0.00377 1.74177 A37 2.10364 -0.00003 0.00000 -0.00115 -0.00115 2.10249 A38 2.08773 0.00000 0.00000 0.00278 0.00276 2.09050 A39 2.02217 0.00003 0.00000 -0.00048 -0.00045 2.02171 A40 1.92694 -0.00007 0.00000 -0.00046 -0.00065 1.92629 A41 1.87324 -0.00006 0.00000 -0.00287 -0.00277 1.87047 A42 1.98097 0.00009 0.00000 -0.00002 -0.00017 1.98080 A43 1.85298 0.00006 0.00000 0.00227 0.00228 1.85526 A44 1.91983 -0.00003 0.00000 0.00169 0.00192 1.92175 A45 1.90477 0.00001 0.00000 -0.00056 -0.00056 1.90421 A46 2.19252 0.00026 0.00000 -0.00459 -0.00503 2.18748 A47 1.98151 -0.00005 0.00000 0.00003 -0.00012 1.98139 A48 1.92526 0.00003 0.00000 0.00110 0.00097 1.92623 A49 1.87178 0.00001 0.00000 0.00200 0.00210 1.87389 A50 1.92050 -0.00001 0.00000 -0.00246 -0.00229 1.91821 A51 1.90454 0.00003 0.00000 0.00073 0.00074 1.90527 A52 1.85523 -0.00001 0.00000 -0.00137 -0.00137 1.85387 A53 2.18867 0.00009 0.00000 0.00501 0.00463 2.19331 D1 -0.01643 -0.00003 0.00000 -0.00190 -0.00187 -0.01830 D2 3.12480 -0.00004 0.00000 -0.00740 -0.00731 3.11749 D3 0.01748 0.00000 0.00000 0.00326 0.00324 0.02072 D4 -3.12181 0.00003 0.00000 0.00274 0.00266 -3.11915 D5 -0.00027 -0.00001 0.00000 0.01157 0.01157 0.01130 D6 2.64020 -0.00004 0.00000 0.00617 0.00624 2.64644 D7 -1.79535 0.00001 0.00000 0.01709 0.01706 -1.77829 D8 -2.63879 0.00000 0.00000 0.00758 0.00752 -2.63127 D9 0.00168 -0.00004 0.00000 0.00218 0.00219 0.00387 D10 1.84932 0.00001 0.00000 0.01310 0.01302 1.86233 D11 1.79377 -0.00004 0.00000 0.01304 0.01307 1.80683 D12 -1.84895 -0.00008 0.00000 0.00765 0.00775 -1.84121 D13 -0.00132 -0.00003 0.00000 0.01856 0.01857 0.01725 D14 -2.68370 0.00002 0.00000 -0.00653 -0.00658 -2.69028 D15 0.45498 -0.00001 0.00000 -0.00587 -0.00585 0.44913 D16 -0.01185 0.00002 0.00000 -0.00345 -0.00344 -0.01529 D17 3.12683 -0.00001 0.00000 -0.00279 -0.00272 3.12411 D18 1.93663 0.00006 0.00000 -0.00780 -0.00790 1.92873 D19 -1.20787 0.00003 0.00000 -0.00714 -0.00717 -1.21505 D20 1.19615 0.00000 0.00000 -0.01575 -0.01573 1.18042 D21 -0.92035 0.00001 0.00000 -0.01461 -0.01462 -0.93497 D22 -2.98024 0.00000 0.00000 -0.01374 -0.01373 -2.99397 D23 -1.03559 -0.00002 0.00000 -0.01612 -0.01609 -1.05168 D24 3.13110 -0.00001 0.00000 -0.01498 -0.01498 3.11611 D25 1.07121 -0.00003 0.00000 -0.01411 -0.01410 1.05711 D26 -2.97786 0.00002 0.00000 -0.01367 -0.01363 -2.99149 D27 1.18882 0.00004 0.00000 -0.01253 -0.01252 1.17630 D28 -0.87107 0.00002 0.00000 -0.01166 -0.01163 -0.88270 D29 0.00901 0.00004 0.00000 -0.00025 -0.00027 0.00874 D30 -3.13212 0.00005 0.00000 0.00672 0.00663 -3.12550 D31 2.68277 0.00001 0.00000 -0.00524 -0.00521 2.67755 D32 -0.45837 0.00002 0.00000 0.00172 0.00169 -0.45669 D33 -1.93808 0.00002 0.00000 -0.00637 -0.00632 -1.94440 D34 1.20397 0.00003 0.00000 0.00059 0.00058 1.20455 D35 1.03757 0.00001 0.00000 -0.01573 -0.01577 1.02180 D36 -3.13020 0.00003 0.00000 -0.01443 -0.01444 3.13855 D37 -1.07016 -0.00002 0.00000 -0.01412 -0.01417 -1.08433 D38 -1.19502 0.00001 0.00000 -0.01348 -0.01351 -1.20853 D39 0.92039 0.00003 0.00000 -0.01218 -0.01218 0.90821 D40 2.98043 -0.00002 0.00000 -0.01187 -0.01191 2.96852 D41 2.97870 0.00001 0.00000 -0.01251 -0.01257 2.96613 D42 -1.18907 0.00004 0.00000 -0.01121 -0.01124 -1.20031 D43 0.87097 -0.00001 0.00000 -0.01090 -0.01097 0.86000 D44 1.52180 0.00017 0.00000 0.02441 0.02441 1.54620 D45 -1.62027 0.00016 0.00000 0.01708 0.01715 -1.60312 D46 -1.52677 -0.00008 0.00000 0.01746 0.01748 -1.50929 D47 1.61789 -0.00005 0.00000 0.01676 0.01671 1.63461 D48 0.89497 -0.00001 0.00000 -0.04727 -0.04717 0.84780 D49 -0.88015 -0.00004 0.00000 -0.04491 -0.04497 -0.92511 D50 -1.19661 0.00004 0.00000 0.00035 0.00044 -1.19616 D51 1.77706 -0.00001 0.00000 -0.00484 -0.00473 1.77232 D52 -2.94798 0.00001 0.00000 0.00010 0.00007 -2.94791 D53 0.02569 -0.00004 0.00000 -0.00508 -0.00511 0.02058 D54 0.59913 0.00004 0.00000 0.00660 0.00651 0.60564 D55 -2.71039 0.00000 0.00000 0.00142 0.00133 -2.70906 D56 -1.00972 0.00002 0.00000 -0.02266 -0.02266 -1.03238 D57 -3.02202 0.00002 0.00000 -0.02351 -0.02348 -3.04550 D58 1.15504 -0.00001 0.00000 -0.02081 -0.02076 1.13428 D59 -2.73381 -0.00002 0.00000 -0.02862 -0.02862 -2.76243 D60 1.53707 -0.00002 0.00000 -0.02946 -0.02943 1.50764 D61 -0.56905 -0.00005 0.00000 -0.02677 -0.02672 -0.59577 D62 0.79537 0.00001 0.00000 -0.02268 -0.02274 0.77264 D63 -1.21693 0.00001 0.00000 -0.02352 -0.02355 -1.24048 D64 2.96014 -0.00003 0.00000 -0.02083 -0.02084 2.93930 D65 -0.00059 -0.00001 0.00000 0.00523 0.00524 0.00465 D66 2.97252 -0.00002 0.00000 0.00191 0.00192 2.97444 D67 -2.97489 0.00004 0.00000 0.01033 0.01033 -2.96456 D68 -0.00178 0.00002 0.00000 0.00701 0.00701 0.00523 D69 1.19772 -0.00005 0.00000 -0.00085 -0.00094 1.19678 D70 2.94796 0.00002 0.00000 0.00040 0.00043 2.94839 D71 -0.60196 0.00003 0.00000 0.00351 0.00360 -0.59836 D72 -1.77472 -0.00004 0.00000 0.00244 0.00235 -1.77237 D73 -0.02448 0.00003 0.00000 0.00370 0.00371 -0.02076 D74 2.70879 0.00004 0.00000 0.00680 0.00689 2.71567 D75 -1.14631 -0.00001 0.00000 -0.02065 -0.02070 -1.16701 D76 1.01843 -0.00003 0.00000 -0.02302 -0.02306 0.99538 D77 3.03172 -0.00003 0.00000 -0.02296 -0.02300 3.00871 D78 0.58025 0.00000 0.00000 -0.02346 -0.02351 0.55674 D79 2.74499 -0.00002 0.00000 -0.02583 -0.02587 2.71912 D80 -1.52491 -0.00002 0.00000 -0.02578 -0.02581 -1.55072 D81 -2.95124 0.00000 0.00000 -0.02070 -0.02069 -2.97193 D82 -0.78650 -0.00003 0.00000 -0.02307 -0.02304 -0.80954 D83 1.22678 -0.00002 0.00000 -0.02301 -0.02299 1.20379 D84 0.35712 0.00006 0.00000 0.04651 0.04643 0.40355 D85 2.38211 -0.00001 0.00000 0.04415 0.04410 2.42621 D86 -1.84245 0.00003 0.00000 0.04565 0.04573 -1.79672 D87 -0.00719 0.00003 0.00000 0.03291 0.03292 0.02573 D88 -2.17451 0.00004 0.00000 0.03335 0.03350 -2.14102 D89 2.07940 0.00004 0.00000 0.03598 0.03602 2.11542 D90 2.16144 -0.00002 0.00000 0.03359 0.03341 2.19485 D91 -0.00589 -0.00002 0.00000 0.03403 0.03399 0.02811 D92 -2.03516 -0.00001 0.00000 0.03666 0.03652 -1.99864 D93 -2.09543 0.00004 0.00000 0.03696 0.03692 -2.05851 D94 2.02043 0.00005 0.00000 0.03739 0.03750 2.05793 D95 -0.00884 0.00005 0.00000 0.04002 0.04002 0.03118 D96 -0.37170 0.00001 0.00000 0.04280 0.04285 -0.32885 D97 1.82784 -0.00004 0.00000 0.04185 0.04174 1.86958 D98 -2.39537 -0.00001 0.00000 0.04064 0.04064 -2.35474 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.073363 0.001800 NO RMS Displacement 0.015624 0.001200 NO Predicted change in Energy=-1.303331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.039954 0.068876 0.345141 2 6 0 0.239981 0.727361 -1.036115 3 1 0 -0.139824 1.363962 -1.838870 4 6 0 0.285157 -0.681507 -1.048343 5 1 0 -0.044397 -1.326837 -1.866265 6 6 0 1.426777 -1.086439 -0.181197 7 6 0 1.356576 1.191125 -0.166212 8 8 0 1.921991 -2.152457 0.147608 9 8 0 1.783816 2.281484 0.177908 10 6 0 -1.369508 -1.400590 0.157425 11 6 0 -2.318523 -0.751721 -0.632654 12 6 0 -2.355723 0.644367 -0.602633 13 6 0 -1.437708 1.308231 0.211547 14 1 0 -1.179653 -2.478790 0.031786 15 1 0 -2.904784 -1.307618 -1.378324 16 1 0 -2.975370 1.200236 -1.321152 17 1 0 -1.306854 2.399970 0.131584 18 6 0 -0.997475 -0.825289 1.477803 19 1 0 0.010160 -1.204565 1.799791 20 1 0 -1.737778 -1.216022 2.231195 21 6 0 -1.016540 0.696534 1.503670 22 1 0 -0.008041 1.086770 1.810914 23 1 0 -1.741789 1.043836 2.292190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362493 0.000000 3 H 3.346428 1.092670 0.000000 4 C 2.363088 1.409645 2.233715 0.000000 5 H 3.344077 2.233774 2.692630 1.092728 0.000000 6 C 1.409883 2.330073 3.347623 1.489700 2.249800 7 C 1.409939 1.489494 2.250970 2.330845 3.345599 8 O 2.233217 3.538886 4.534576 2.504640 2.933260 9 O 2.233652 2.504511 2.934217 3.539630 4.532216 10 C 3.717391 2.922870 3.624922 2.169994 2.420058 11 C 4.541562 2.982685 3.267691 2.637590 2.650322 12 C 4.533369 2.632958 2.637481 2.988452 3.290082 13 C 3.694317 2.169956 2.427307 2.917986 3.633483 14 H 4.117604 3.665403 4.398561 2.557846 2.493672 15 H 5.414379 3.761355 3.872266 3.267511 2.901770 16 H 5.404626 3.262413 2.887068 3.774443 3.908177 17 H 4.084204 2.560046 2.513555 3.663635 4.412968 18 C 3.362800 3.203405 4.065550 2.836764 3.513218 19 H 2.803163 3.439116 4.456419 2.908793 3.668500 20 H 4.413549 4.285275 5.076928 3.890159 4.434974 21 C 3.328408 2.833779 3.519469 3.179022 4.049142 22 H 2.716409 2.880323 3.662666 3.374628 4.398689 23 H 4.363843 3.886538 4.442345 4.271356 5.078777 6 7 8 9 10 6 C 0.000000 7 C 2.278694 0.000000 8 O 1.220551 3.405542 0.000000 9 O 3.405779 1.220588 4.436196 0.000000 10 C 2.834177 3.775349 3.376295 4.847838 0.000000 11 C 3.787232 4.183130 4.533523 5.165901 1.394951 12 C 4.180981 3.777641 5.165649 4.519422 2.394193 13 C 3.754193 2.822134 4.823695 3.365497 2.710220 14 H 2.962681 4.465416 3.120914 5.609252 1.101974 15 H 4.499384 5.086464 5.132249 6.106265 2.173532 16 H 5.089919 4.483272 6.114079 5.105500 3.395480 17 H 4.441353 2.940042 5.581244 3.093287 3.801164 18 C 2.949148 3.508599 3.471898 4.367761 1.487541 19 H 2.438251 3.378954 2.698760 4.234252 2.153897 20 H 3.981310 4.595317 4.314181 5.371234 2.114287 21 C 3.462306 2.943604 4.311684 3.480187 2.516921 22 H 3.278726 2.404599 4.121189 2.702739 3.282465 23 H 4.549233 3.957942 5.314020 4.293233 3.266655 11 12 13 14 15 11 C 0.000000 12 C 1.396906 0.000000 13 C 2.394141 1.395119 0.000000 14 H 2.172850 3.397020 3.800057 0.000000 15 H 1.099430 2.171038 3.394505 2.517168 0.000000 16 H 2.171547 1.099646 2.173760 4.311645 2.509498 17 H 3.397159 2.172865 1.102457 4.881438 4.310383 18 C 2.490906 2.886683 2.519745 2.204137 3.468130 19 H 3.397738 3.845464 3.306506 2.482971 4.313691 20 H 2.958795 3.445792 3.246670 2.596823 3.794590 21 C 2.890758 2.496527 1.490348 3.503674 3.985972 22 H 3.832676 3.395960 2.156610 4.153455 4.929041 23 H 3.480138 2.986050 2.119303 4.223070 4.511603 16 17 18 19 20 16 H 0.000000 17 H 2.516694 0.000000 18 C 3.981076 3.508606 0.000000 19 H 4.943353 4.184508 1.123768 0.000000 20 H 4.470918 4.203505 1.126197 1.800424 0.000000 21 C 3.474241 2.206489 1.522162 2.180820 2.169642 22 H 4.315988 2.496309 2.178511 2.291434 2.910580 23 H 3.821312 2.587757 2.170451 2.892592 2.260684 21 22 23 21 C 0.000000 22 H 1.124168 0.000000 23 H 1.126219 1.799821 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 8 0 -2.076293 0.014802 0.277863 2 6 0 -0.297583 -0.710448 -1.097484 3 1 0 0.060142 -1.358663 -1.901086 4 6 0 -0.285645 0.699131 -1.103968 5 1 0 0.073827 1.333881 -1.917556 6 6 0 -1.414248 1.146455 -0.240624 7 6 0 -1.436353 -1.132125 -0.234938 8 8 0 -1.867548 2.230316 0.090300 9 8 0 -1.909079 -2.205669 0.102505 10 6 0 1.390737 1.345760 0.112785 11 6 0 2.316640 0.662188 -0.675453 12 6 0 2.297160 -0.734371 -0.651161 13 6 0 1.348986 -1.363797 0.155774 14 1 0 1.245300 2.431261 -0.009204 15 1 0 2.928626 1.196894 -1.415932 16 1 0 2.897376 -1.311972 -1.369033 17 1 0 1.174456 -2.449012 0.070563 18 6 0 0.989152 0.780674 1.428910 19 1 0 -0.003899 1.199136 1.747644 20 1 0 1.740899 1.138070 2.187505 21 6 0 0.946485 -0.740765 1.448430 22 1 0 -0.078499 -1.091083 1.749160 23 1 0 1.653147 -1.120324 2.238957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203290 0.8801914 0.6752572 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 470.5163221241 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004838 -0.000132 0.004550 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503841870482E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001026369 0.000037190 -0.000898619 2 6 0.000714705 0.000556896 0.000907494 3 1 0.000236806 0.000065093 0.000155886 4 6 0.000853392 -0.000564073 0.000800880 5 1 0.000096932 -0.000024568 0.000128631 6 6 -0.000241364 -0.000022123 -0.000417352 7 6 -0.000340455 -0.000045897 -0.000281271 8 8 -0.000290607 -0.000042399 0.000029900 9 8 -0.000187905 -0.000075590 -0.000135466 10 6 -0.000652828 -0.000324688 -0.001549913 11 6 0.000423668 0.000173921 -0.000271244 12 6 0.000569992 -0.000030609 0.000410588 13 6 -0.000202949 -0.000262265 -0.000059469 14 1 -0.000059756 -0.000222728 -0.000123589 15 1 -0.000118959 -0.000040443 0.000109546 16 1 0.000026515 -0.000053130 0.000180449 17 1 -0.000004249 -0.000155412 0.000012117 18 6 0.000221942 0.000628352 0.001224429 19 1 0.000253427 0.000122020 -0.000216891 20 1 0.000014945 -0.000065318 0.000296746 21 6 -0.000104942 0.000167730 -0.000061035 22 1 -0.000152555 0.000226319 -0.000120800 23 1 -0.000029386 -0.000048278 -0.000121017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549913 RMS 0.000420075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312830 RMS 0.000222517 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 29 33 34 39 40 45 46 47 48 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07430 0.00111 0.00176 0.00474 0.00565 Eigenvalues --- 0.00893 0.01088 0.01425 0.01656 0.02265 Eigenvalues --- 0.02355 0.02658 0.02852 0.03000 0.03439 Eigenvalues --- 0.03496 0.03592 0.03690 0.04690 0.05143 Eigenvalues --- 0.05342 0.06702 0.06766 0.06911 0.07348 Eigenvalues --- 0.07401 0.07761 0.08344 0.09044 0.09661 Eigenvalues --- 0.10040 0.11373 0.12224 0.14535 0.15695 Eigenvalues --- 0.16152 0.18590 0.18942 0.19151 0.21543 Eigenvalues --- 0.27407 0.27939 0.29626 0.31240 0.33187 Eigenvalues --- 0.33626 0.35378 0.35859 0.35895 0.36113 Eigenvalues --- 0.36322 0.36659 0.36916 0.37070 0.38712 Eigenvalues --- 0.39164 0.47581 0.48085 0.55452 0.56776 Eigenvalues --- 0.65115 1.01640 1.037991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.51324 0.50496 0.17275 -0.14931 0.14500 D71 R17 D78 D54 D61 1 0.14071 0.13488 -0.13366 -0.13180 0.12949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04258 -0.00141 -0.00009 -0.07430 2 R2 0.04228 -0.00104 0.00018 0.00111 3 R3 -0.00305 -0.00471 -0.00009 0.00176 4 R4 0.02812 -0.10626 0.00002 0.00474 5 R5 0.00771 -0.01546 -0.00005 0.00565 6 R6 -0.34929 0.50496 0.00002 0.00893 7 R7 -0.00306 -0.00532 0.00001 0.01088 8 R8 0.00721 -0.01991 -0.00001 0.01425 9 R9 -0.38283 0.51324 -0.00014 0.01656 10 R10 -0.00374 -0.00439 0.00005 0.02265 11 R11 -0.00198 -0.00316 -0.00003 0.02355 12 R12 0.28713 0.04568 -0.00008 0.02658 13 R13 0.25333 0.02772 0.00001 0.02852 14 R14 0.04447 -0.09012 -0.00002 0.03000 15 R15 -0.00575 -0.00267 0.00012 0.03439 16 R16 0.01473 -0.02235 -0.00001 0.03496 17 R17 -0.22872 0.13488 -0.00012 0.03592 18 R18 -0.00729 0.00577 0.00009 0.03690 19 R19 0.04653 -0.08913 0.00012 0.04690 20 R20 -0.00735 0.00800 -0.00003 0.05143 21 R21 -0.00587 0.00255 0.00003 0.05342 22 R22 0.01784 0.01307 -0.00013 0.06702 23 R23 -0.01353 0.00391 0.00003 0.06766 24 R24 -0.01160 0.00986 -0.00002 0.06911 25 R25 -0.15101 0.06581 -0.00008 0.07348 26 R26 -0.01593 0.01089 -0.00003 0.07401 27 R27 -0.01161 0.01877 -0.00006 0.07761 28 A1 0.04743 -0.01059 -0.00003 0.08344 29 A2 0.02207 0.05148 0.00030 0.09044 30 A3 -0.10795 0.00863 -0.00013 0.09661 31 A4 0.01163 -0.09789 -0.00009 0.10040 32 A5 0.02054 0.01816 0.00000 0.11373 33 A6 0.04083 -0.01068 0.00007 0.12224 34 A7 0.07163 -0.04325 0.00019 0.14535 35 A8 0.01742 0.04726 -0.00002 0.15695 36 A9 0.02051 0.01826 -0.00012 0.16152 37 A10 0.00951 0.00045 0.00022 0.18590 38 A11 -0.10274 0.00282 0.00002 0.18942 39 A12 0.03125 -0.09266 0.00006 0.19151 40 A13 0.07989 -0.03852 -0.00058 0.21543 41 A14 -0.04566 -0.01138 -0.00097 0.27407 42 A15 0.05726 -0.00705 0.00171 0.27939 43 A16 -0.01117 0.01854 0.00097 0.29626 44 A17 -0.04601 -0.01320 -0.00117 0.31240 45 A18 0.05804 -0.00823 -0.00066 0.33187 46 A19 -0.01190 0.02143 -0.00037 0.33626 47 A20 -0.07643 0.05880 0.00000 0.35378 48 A21 -0.05209 0.05221 0.00003 0.35859 49 A22 0.03852 -0.07114 -0.00006 0.35895 50 A23 0.03447 -0.01700 0.00039 0.36113 51 A24 0.02360 -0.05186 0.00028 0.36322 52 A25 0.04452 0.02356 -0.00048 0.36659 53 A26 -0.11575 0.03314 -0.00027 0.36916 54 A27 0.03255 -0.00032 0.00025 0.37070 55 A28 0.04007 0.02901 0.00051 0.38712 56 A29 -0.01581 0.00159 -0.00014 0.39164 57 A30 -0.02181 -0.02978 0.00040 0.47581 58 A31 0.04222 0.01750 -0.00009 0.48085 59 A32 -0.02269 -0.02660 -0.00025 0.55452 60 A33 -0.01714 0.00460 0.00006 0.56776 61 A34 0.02432 -0.06301 -0.00046 0.65115 62 A35 0.06342 -0.04624 -0.00002 1.01640 63 A36 0.01128 -0.05516 -0.00008 1.03799 64 A37 0.04575 0.02404 0.000001000.00000 65 A38 -0.11950 0.02929 0.000001000.00000 66 A39 0.03477 0.01137 0.000001000.00000 67 A40 0.00208 0.00710 0.000001000.00000 68 A41 -0.00246 -0.02147 0.000001000.00000 69 A42 0.02745 0.02128 0.000001000.00000 70 A43 0.00525 -0.00895 0.000001000.00000 71 A44 -0.03346 -0.00098 0.000001000.00000 72 A45 0.00081 0.00041 0.000001000.00000 73 A46 -0.07513 0.03567 0.000001000.00000 74 A47 0.02824 0.01611 0.000001000.00000 75 A48 0.00351 0.00443 0.000001000.00000 76 A49 -0.00274 -0.01720 0.000001000.00000 77 A50 -0.03477 0.00778 0.000001000.00000 78 A51 0.00040 -0.01041 0.000001000.00000 79 A52 0.00481 -0.00281 0.000001000.00000 80 A53 -0.08607 0.04159 0.000001000.00000 81 D1 -0.14023 0.04755 0.000001000.00000 82 D2 -0.07907 0.06290 0.000001000.00000 83 D3 0.14060 -0.05649 0.000001000.00000 84 D4 0.07875 -0.05404 0.000001000.00000 85 D5 -0.00373 0.00979 0.000001000.00000 86 D6 -0.16396 0.14500 0.000001000.00000 87 D7 -0.06141 0.10946 0.000001000.00000 88 D8 0.16107 -0.14931 0.000001000.00000 89 D9 0.00085 -0.01410 0.000001000.00000 90 D10 0.10339 -0.04964 0.000001000.00000 91 D11 0.05568 -0.10386 0.000001000.00000 92 D12 -0.10454 0.03136 0.000001000.00000 93 D13 -0.00200 -0.00418 0.000001000.00000 94 D14 0.02543 -0.11943 0.000001000.00000 95 D15 0.10389 -0.12259 0.000001000.00000 96 D16 -0.08672 0.04384 0.000001000.00000 97 D17 -0.00826 0.04069 0.000001000.00000 98 D18 -0.00827 0.02064 0.000001000.00000 99 D19 0.07019 0.01749 0.000001000.00000 100 D20 0.10490 0.01151 0.000001000.00000 101 D21 0.04539 0.00478 0.000001000.00000 102 D22 -0.01049 0.01857 0.000001000.00000 103 D23 0.06684 -0.00278 0.000001000.00000 104 D24 0.00733 -0.00952 0.000001000.00000 105 D25 -0.04854 0.00427 0.000001000.00000 106 D26 0.00404 -0.00224 0.000001000.00000 107 D27 -0.05547 -0.00897 0.000001000.00000 108 D28 -0.11134 0.00482 0.000001000.00000 109 D29 0.08557 -0.01992 0.000001000.00000 110 D30 0.00777 -0.03921 0.000001000.00000 111 D31 -0.02485 0.12144 0.000001000.00000 112 D32 -0.10265 0.10215 0.000001000.00000 113 D33 0.03708 -0.01073 0.000001000.00000 114 D34 -0.04073 -0.03003 0.000001000.00000 115 D35 -0.05831 0.00238 0.000001000.00000 116 D36 -0.00119 0.01099 0.000001000.00000 117 D37 0.04782 -0.00650 0.000001000.00000 118 D38 -0.09154 -0.01207 0.000001000.00000 119 D39 -0.03441 -0.00346 0.000001000.00000 120 D40 0.01460 -0.02095 0.000001000.00000 121 D41 -0.00031 0.00677 0.000001000.00000 122 D42 0.05681 0.01538 0.000001000.00000 123 D43 0.10582 -0.00211 0.000001000.00000 124 D44 -0.04118 -0.00093 0.000001000.00000 125 D45 0.04028 0.01935 0.000001000.00000 126 D46 0.02214 -0.00344 0.000001000.00000 127 D47 -0.06028 -0.00012 0.000001000.00000 128 D48 0.07815 -0.00005 0.000001000.00000 129 D49 -0.04957 -0.00458 0.000001000.00000 130 D50 0.04588 -0.03530 0.000001000.00000 131 D51 0.05976 -0.03284 0.000001000.00000 132 D52 -0.02499 0.02415 0.000001000.00000 133 D53 -0.01111 0.02660 0.000001000.00000 134 D54 0.07485 -0.13180 0.000001000.00000 135 D55 0.08873 -0.12935 0.000001000.00000 136 D56 -0.01158 0.00317 0.000001000.00000 137 D57 -0.01751 0.02207 0.000001000.00000 138 D58 -0.03372 0.02322 0.000001000.00000 139 D59 -0.03998 0.10945 0.000001000.00000 140 D60 -0.04591 0.12834 0.000001000.00000 141 D61 -0.06212 0.12949 0.000001000.00000 142 D62 0.05054 -0.04454 0.000001000.00000 143 D63 0.04461 -0.02564 0.000001000.00000 144 D64 0.02840 -0.02449 0.000001000.00000 145 D65 0.00027 -0.00159 0.000001000.00000 146 D66 0.01429 -0.03032 0.000001000.00000 147 D67 -0.01414 -0.00724 0.000001000.00000 148 D68 -0.00011 -0.03597 0.000001000.00000 149 D69 -0.07128 0.04397 0.000001000.00000 150 D70 0.02474 -0.04465 0.000001000.00000 151 D71 -0.07773 0.14071 0.000001000.00000 152 D72 -0.08482 0.07600 0.000001000.00000 153 D73 0.01120 -0.01261 0.000001000.00000 154 D74 -0.09127 0.17275 0.000001000.00000 155 D75 0.06524 -0.03350 0.000001000.00000 156 D76 0.04302 -0.00790 0.000001000.00000 157 D77 0.04903 -0.01854 0.000001000.00000 158 D78 0.06938 -0.13366 0.000001000.00000 159 D79 0.04717 -0.10807 0.000001000.00000 160 D80 0.05318 -0.11871 0.000001000.00000 161 D81 -0.02390 0.04603 0.000001000.00000 162 D82 -0.04612 0.07162 0.000001000.00000 163 D83 -0.04011 0.06099 0.000001000.00000 164 D84 -0.08478 0.06363 0.000001000.00000 165 D85 -0.08372 0.03691 0.000001000.00000 166 D86 -0.09737 0.03177 0.000001000.00000 167 D87 -0.00442 0.00273 0.000001000.00000 168 D88 -0.00289 -0.02090 0.000001000.00000 169 D89 0.01072 -0.01594 0.000001000.00000 170 D90 -0.00733 0.02706 0.000001000.00000 171 D91 -0.00581 0.00343 0.000001000.00000 172 D92 0.00780 0.00839 0.000001000.00000 173 D93 -0.01951 0.01594 0.000001000.00000 174 D94 -0.01798 -0.00769 0.000001000.00000 175 D95 -0.00437 -0.00272 0.000001000.00000 176 D96 0.03895 -0.05339 0.000001000.00000 177 D97 0.05268 -0.02391 0.000001000.00000 178 D98 0.03773 -0.03377 0.000001000.00000 RFO step: Lambda0=1.205689748D-07 Lambda=-6.55777751D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01237761 RMS(Int)= 0.00013326 Iteration 2 RMS(Cart)= 0.00015452 RMS(Int)= 0.00004685 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66429 -0.00030 0.00000 -0.00042 -0.00041 2.66388 R2 2.66440 -0.00040 0.00000 -0.00047 -0.00048 2.66392 R3 2.06485 -0.00016 0.00000 -0.00022 -0.00022 2.06463 R4 2.66384 0.00047 0.00000 0.00102 0.00099 2.66483 R5 2.81474 -0.00130 0.00000 -0.00299 -0.00297 2.81177 R6 4.10062 -0.00002 0.00000 0.00005 0.00002 4.10064 R7 2.06496 -0.00011 0.00000 -0.00035 -0.00035 2.06461 R8 2.81513 -0.00113 0.00000 -0.00341 -0.00338 2.81174 R9 4.10069 -0.00020 0.00000 0.00098 0.00095 4.10164 R10 2.30651 -0.00006 0.00000 -0.00007 -0.00006 2.30645 R11 2.30658 -0.00005 0.00000 -0.00013 -0.00011 2.30647 R12 5.09992 -0.00001 0.00000 -0.00232 -0.00228 5.09764 R13 5.10744 -0.00012 0.00000 -0.01315 -0.01314 5.09430 R14 2.63607 -0.00036 0.00000 -0.00089 -0.00087 2.63520 R15 2.08243 0.00022 0.00000 0.00055 0.00055 2.08298 R16 2.81104 0.00131 0.00000 0.00450 0.00444 2.81549 R17 2.63977 -0.00012 0.00000 -0.00023 -0.00019 2.63958 R18 2.07762 0.00001 0.00000 0.00013 0.00013 2.07775 R19 2.63639 -0.00051 0.00000 -0.00139 -0.00136 2.63503 R20 2.07803 -0.00016 0.00000 -0.00034 -0.00034 2.07769 R21 2.08334 -0.00016 0.00000 -0.00042 -0.00042 2.08292 R22 2.81635 -0.00037 0.00000 -0.00116 -0.00118 2.81516 R23 2.12361 0.00001 0.00000 0.00055 0.00055 2.12416 R24 2.12820 0.00021 0.00000 0.00023 0.00023 2.12844 R25 2.87647 -0.00005 0.00000 0.00006 0.00004 2.87651 R26 2.12437 -0.00020 0.00000 -0.00027 -0.00029 2.12408 R27 2.12824 -0.00008 0.00000 0.00003 0.00003 2.12827 A1 1.88183 0.00065 0.00000 0.00178 0.00180 1.88363 A2 2.19821 -0.00003 0.00000 0.00041 0.00040 2.19862 A3 2.10394 -0.00021 0.00000 -0.00200 -0.00199 2.10195 A4 1.56852 0.00007 0.00000 -0.00299 -0.00293 1.56558 A5 1.86735 0.00021 0.00000 0.00001 0.00003 1.86738 A6 1.87267 -0.00008 0.00000 0.00221 0.00215 1.87481 A7 1.73193 0.00004 0.00000 0.00434 0.00430 1.73623 A8 2.19823 0.00003 0.00000 0.00061 0.00061 2.19884 A9 1.86626 0.00005 0.00000 0.00108 0.00108 1.86734 A10 1.87752 -0.00002 0.00000 -0.00193 -0.00197 1.87555 A11 2.10168 -0.00007 0.00000 0.00005 0.00007 2.10176 A12 1.56104 -0.00012 0.00000 0.00345 0.00349 1.56453 A13 1.74247 0.00014 0.00000 -0.00576 -0.00580 1.73667 A14 1.90483 -0.00046 0.00000 -0.00167 -0.00168 1.90315 A15 2.02491 0.00041 0.00000 0.00169 0.00165 2.02656 A16 2.35342 0.00005 0.00000 -0.00001 0.00004 2.35347 A17 1.90427 -0.00045 0.00000 -0.00115 -0.00117 1.90310 A18 2.02542 0.00051 0.00000 0.00117 0.00115 2.02658 A19 2.35349 -0.00006 0.00000 -0.00002 0.00002 2.35350 A20 1.12712 0.00010 0.00000 -0.01211 -0.01222 1.11489 A21 1.09663 0.00010 0.00000 0.01575 0.01565 1.11228 A22 1.62072 0.00009 0.00000 -0.00318 -0.00310 1.61762 A23 1.70066 -0.00002 0.00000 0.00141 0.00143 1.70210 A24 1.74604 -0.00014 0.00000 -0.00209 -0.00221 1.74383 A25 2.10337 0.00003 0.00000 -0.00047 -0.00047 2.10291 A26 2.08632 -0.00013 0.00000 0.00196 0.00195 2.08826 A27 2.02252 0.00013 0.00000 0.00007 0.00007 2.02259 A28 2.06103 -0.00013 0.00000 0.00048 0.00045 2.06148 A29 2.10799 0.00005 0.00000 -0.00017 -0.00015 2.10783 A30 2.10099 0.00010 0.00000 0.00034 0.00035 2.10134 A31 2.06075 0.00037 0.00000 0.00078 0.00075 2.06151 A32 2.10153 -0.00016 0.00000 -0.00028 -0.00027 2.10126 A33 2.10781 -0.00019 0.00000 -0.00014 -0.00013 2.10769 A34 1.61663 -0.00007 0.00000 0.00124 0.00132 1.61795 A35 1.70279 -0.00003 0.00000 -0.00062 -0.00060 1.70219 A36 1.74177 0.00011 0.00000 0.00179 0.00166 1.74343 A37 2.10249 0.00002 0.00000 0.00044 0.00044 2.10294 A38 2.09050 0.00008 0.00000 -0.00174 -0.00175 2.08875 A39 2.02171 -0.00010 0.00000 0.00035 0.00036 2.02207 A40 1.92629 -0.00014 0.00000 -0.00012 -0.00020 1.92609 A41 1.87047 0.00018 0.00000 0.00199 0.00203 1.87251 A42 1.98080 -0.00018 0.00000 0.00035 0.00028 1.98108 A43 1.85526 0.00001 0.00000 -0.00105 -0.00103 1.85423 A44 1.92175 0.00019 0.00000 -0.00162 -0.00155 1.92020 A45 1.90421 -0.00005 0.00000 0.00047 0.00049 1.90470 A46 2.18748 -0.00016 0.00000 0.00266 0.00240 2.18988 A47 1.98139 0.00006 0.00000 0.00004 -0.00003 1.98136 A48 1.92623 -0.00018 0.00000 -0.00064 -0.00069 1.92554 A49 1.87389 0.00003 0.00000 -0.00146 -0.00142 1.87246 A50 1.91821 0.00011 0.00000 0.00174 0.00178 1.91999 A51 1.90527 -0.00007 0.00000 -0.00035 -0.00033 1.90494 A52 1.85387 0.00005 0.00000 0.00064 0.00066 1.85452 A53 2.19331 -0.00006 0.00000 -0.00092 -0.00116 2.19215 D1 -0.01830 0.00007 0.00000 0.00097 0.00100 -0.01731 D2 3.11749 0.00007 0.00000 0.00321 0.00326 3.12075 D3 0.02072 -0.00003 0.00000 -0.00310 -0.00312 0.01760 D4 -3.11915 0.00001 0.00000 -0.00239 -0.00244 -3.12159 D5 0.01130 -0.00005 0.00000 -0.01074 -0.01074 0.00055 D6 2.64644 -0.00006 0.00000 -0.00722 -0.00718 2.63926 D7 -1.77829 0.00011 0.00000 -0.01405 -0.01407 -1.79236 D8 -2.63127 0.00006 0.00000 -0.00693 -0.00697 -2.63824 D9 0.00387 0.00006 0.00000 -0.00341 -0.00341 0.00046 D10 1.86233 0.00023 0.00000 -0.01024 -0.01030 1.85203 D11 1.80683 -0.00003 0.00000 -0.01270 -0.01269 1.79415 D12 -1.84121 -0.00004 0.00000 -0.00919 -0.00912 -1.85033 D13 0.01725 0.00013 0.00000 -0.01601 -0.01601 0.00124 D14 -2.69028 0.00004 0.00000 0.00694 0.00690 -2.68337 D15 0.44913 0.00000 0.00000 0.00603 0.00605 0.45517 D16 -0.01529 -0.00002 0.00000 0.00416 0.00416 -0.01113 D17 3.12411 -0.00006 0.00000 0.00326 0.00331 3.12742 D18 1.92873 -0.00003 0.00000 0.00826 0.00820 1.93693 D19 -1.21505 -0.00007 0.00000 0.00736 0.00734 -1.20771 D20 1.18042 0.00008 0.00000 0.01395 0.01397 1.19439 D21 -0.93497 0.00007 0.00000 0.01336 0.01335 -0.92162 D22 -2.99397 0.00016 0.00000 0.01272 0.01273 -2.98124 D23 -1.05168 0.00010 0.00000 0.01415 0.01417 -1.03751 D24 3.11611 0.00009 0.00000 0.01356 0.01356 3.12967 D25 1.05711 0.00018 0.00000 0.01293 0.01294 1.07005 D26 -2.99149 -0.00012 0.00000 0.01176 0.01179 -2.97971 D27 1.17630 -0.00013 0.00000 0.01117 0.01117 1.18747 D28 -0.88270 -0.00004 0.00000 0.01054 0.01056 -0.87215 D29 0.00874 -0.00008 0.00000 0.00162 0.00160 0.01034 D30 -3.12550 -0.00009 0.00000 -0.00122 -0.00127 -3.12677 D31 2.67755 -0.00005 0.00000 0.00508 0.00509 2.68265 D32 -0.45669 -0.00006 0.00000 0.00224 0.00222 -0.45447 D33 -1.94440 -0.00013 0.00000 0.00568 0.00572 -1.93868 D34 1.20455 -0.00014 0.00000 0.00284 0.00284 1.20739 D35 1.02180 -0.00014 0.00000 0.01365 0.01363 1.03543 D36 3.13855 -0.00010 0.00000 0.01279 0.01278 -3.13185 D37 -1.08433 0.00000 0.00000 0.01273 0.01271 -1.07162 D38 -1.20853 -0.00012 0.00000 0.01209 0.01206 -1.19647 D39 0.90821 -0.00008 0.00000 0.01122 0.01122 0.91943 D40 2.96852 0.00002 0.00000 0.01117 0.01114 2.97967 D41 2.96613 -0.00004 0.00000 0.01189 0.01185 2.97798 D42 -1.20031 0.00001 0.00000 0.01102 0.01100 -1.18930 D43 0.86000 0.00011 0.00000 0.01097 0.01093 0.87093 D44 1.54620 -0.00026 0.00000 -0.01784 -0.01784 1.52836 D45 -1.60312 -0.00025 0.00000 -0.01487 -0.01482 -1.61794 D46 -1.50929 0.00001 0.00000 -0.01588 -0.01585 -1.52514 D47 1.63461 0.00005 0.00000 -0.01492 -0.01495 1.61966 D48 0.84780 -0.00002 0.00000 0.03581 0.03584 0.88364 D49 -0.92511 0.00010 0.00000 0.03429 0.03427 -0.89084 D50 -1.19616 -0.00002 0.00000 -0.00095 -0.00089 -1.19705 D51 1.77232 0.00009 0.00000 0.00336 0.00342 1.77574 D52 -2.94791 -0.00005 0.00000 -0.00060 -0.00060 -2.94851 D53 0.02058 0.00006 0.00000 0.00371 0.00370 0.02428 D54 0.60564 -0.00016 0.00000 -0.00491 -0.00496 0.60068 D55 -2.70906 -0.00004 0.00000 -0.00060 -0.00065 -2.70971 D56 -1.03238 0.00010 0.00000 0.01644 0.01648 -1.01590 D57 -3.04550 0.00006 0.00000 0.01664 0.01667 -3.02883 D58 1.13428 0.00011 0.00000 0.01446 0.01449 1.14877 D59 -2.76243 0.00012 0.00000 0.02092 0.02096 -2.74147 D60 1.50764 0.00008 0.00000 0.02112 0.02115 1.52879 D61 -0.59577 0.00013 0.00000 0.01895 0.01896 -0.57680 D62 0.77264 0.00004 0.00000 0.01695 0.01695 0.78959 D63 -1.24048 0.00000 0.00000 0.01715 0.01714 -1.22334 D64 2.93930 0.00005 0.00000 0.01498 0.01496 2.95426 D65 0.00465 -0.00001 0.00000 -0.00356 -0.00356 0.00108 D66 2.97444 0.00003 0.00000 -0.00123 -0.00124 2.97321 D67 -2.96456 -0.00011 0.00000 -0.00780 -0.00780 -2.97236 D68 0.00523 -0.00007 0.00000 -0.00547 -0.00547 -0.00024 D69 1.19678 0.00002 0.00000 -0.00008 -0.00015 1.19663 D70 2.94839 -0.00005 0.00000 0.00001 0.00001 2.94840 D71 -0.59836 -0.00009 0.00000 -0.00260 -0.00256 -0.60093 D72 -1.77237 -0.00002 0.00000 -0.00241 -0.00247 -1.77484 D73 -0.02076 -0.00009 0.00000 -0.00231 -0.00231 -0.02307 D74 2.71567 -0.00013 0.00000 -0.00493 -0.00488 2.71079 D75 -1.16701 -0.00007 0.00000 0.01420 0.01418 -1.15283 D76 0.99538 -0.00002 0.00000 0.01603 0.01597 1.01135 D77 3.00871 -0.00004 0.00000 0.01563 0.01560 3.02431 D78 0.55674 -0.00006 0.00000 0.01630 0.01628 0.57302 D79 2.71912 -0.00001 0.00000 0.01813 0.01807 2.73720 D80 -1.55072 -0.00003 0.00000 0.01773 0.01770 -1.53302 D81 -2.97193 -0.00007 0.00000 0.01385 0.01387 -2.95806 D82 -0.80954 -0.00002 0.00000 0.01567 0.01566 -0.79388 D83 1.20379 -0.00004 0.00000 0.01528 0.01529 1.21908 D84 0.40355 -0.00017 0.00000 -0.03471 -0.03472 0.36883 D85 2.42621 -0.00001 0.00000 -0.03301 -0.03299 2.39322 D86 -1.79672 0.00003 0.00000 -0.03390 -0.03381 -1.83053 D87 0.02573 -0.00004 0.00000 -0.02301 -0.02301 0.00272 D88 -2.14102 0.00007 0.00000 -0.02354 -0.02345 -2.16447 D89 2.11542 -0.00001 0.00000 -0.02509 -0.02507 2.09035 D90 2.19485 -0.00021 0.00000 -0.02417 -0.02427 2.17058 D91 0.02811 -0.00009 0.00000 -0.02470 -0.02471 0.00339 D92 -1.99864 -0.00018 0.00000 -0.02625 -0.02633 -2.02497 D93 -2.05851 -0.00012 0.00000 -0.02609 -0.02611 -2.08462 D94 2.05793 -0.00001 0.00000 -0.02661 -0.02655 2.03138 D95 0.03118 -0.00009 0.00000 -0.02816 -0.02816 0.00302 D96 -0.32885 -0.00008 0.00000 -0.03253 -0.03254 -0.36139 D97 1.86958 -0.00006 0.00000 -0.03169 -0.03179 1.83779 D98 -2.35474 -0.00005 0.00000 -0.03084 -0.03088 -2.38561 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.051960 0.001800 NO RMS Displacement 0.012371 0.001200 NO Predicted change in Energy=-3.372038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.038692 0.051436 0.343013 2 6 0 0.243217 0.728682 -1.030758 3 1 0 -0.129211 1.373407 -1.830320 4 6 0 0.283124 -0.680731 -1.053990 5 1 0 -0.052468 -1.318985 -1.874757 6 6 0 1.422542 -1.097686 -0.192741 7 6 0 1.358423 1.180916 -0.155709 8 8 0 1.912598 -2.168693 0.127349 9 8 0 1.787219 2.266821 0.200161 10 6 0 -1.365929 -1.399072 0.160776 11 6 0 -2.315809 -0.754265 -0.630774 12 6 0 -2.354953 0.641776 -0.606152 13 6 0 -1.441109 1.310522 0.207490 14 1 0 -1.175709 -2.477933 0.038876 15 1 0 -2.904737 -1.314372 -1.371271 16 1 0 -2.974899 1.193673 -1.327195 17 1 0 -1.311790 2.401925 0.123628 18 6 0 -0.986591 -0.816514 1.478543 19 1 0 0.031071 -1.179754 1.788269 20 1 0 -1.710282 -1.217761 2.242658 21 6 0 -1.026861 0.704923 1.503992 22 1 0 -0.028451 1.110769 1.823171 23 1 0 -1.767642 1.041837 2.282539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360009 0.000000 3 H 3.342273 1.092553 0.000000 4 C 2.360022 1.410170 2.234321 0.000000 5 H 3.342081 2.234436 2.693853 1.092542 0.000000 6 C 1.409664 2.329957 3.346028 1.487910 2.248067 7 C 1.409686 1.487922 2.248206 2.330002 3.345930 8 O 2.234140 3.538760 4.532981 2.502954 2.931197 9 O 2.234184 2.502993 2.931509 3.538822 4.532962 10 C 3.705216 2.921719 3.630506 2.170494 2.423837 11 C 4.534214 2.984583 3.278279 2.634193 2.643693 12 C 4.533601 2.634071 2.643445 2.984801 3.279540 13 C 3.703063 2.169965 2.424396 2.920514 3.630204 14 H 4.101534 3.666040 4.407026 2.559782 2.503362 15 H 5.407559 3.768240 3.890814 3.265674 2.896370 16 H 5.406514 3.265021 2.895407 3.768653 3.892798 17 H 4.098616 2.559373 2.504846 3.665147 4.407335 18 C 3.345908 3.193219 4.059486 2.836254 3.517056 19 H 2.763175 3.410872 4.431536 2.896721 3.666623 20 H 4.390253 4.280193 5.079674 3.889725 4.439786 21 C 3.342534 2.835245 3.517141 3.190512 4.057288 22 H 2.754293 2.892179 3.664304 3.403617 4.424811 23 H 4.385297 3.888387 4.439594 4.278470 5.079213 6 7 8 9 10 6 C 0.000000 7 C 2.279804 0.000000 8 O 1.220519 3.406921 0.000000 9 O 3.406944 1.220532 4.437883 0.000000 10 C 2.826903 3.765448 3.367814 4.835562 0.000000 11 C 3.779561 4.179785 4.522696 5.162583 1.394490 12 C 4.179247 3.779251 5.162243 4.522002 2.394037 13 C 3.762997 2.825967 4.833085 3.366996 2.711040 14 H 2.951210 4.454982 3.105012 5.596217 1.102263 15 H 4.490126 5.087101 5.116878 6.108093 2.173080 16 H 5.086728 4.488901 6.108095 5.114903 3.394874 17 H 4.452408 2.949395 5.593499 3.102896 3.801564 18 C 2.945534 3.487062 3.472666 4.339958 1.489893 19 H 2.422257 3.333718 2.697554 4.181510 2.156025 20 H 3.969909 4.574141 4.301635 5.342904 2.117944 21 C 3.482510 2.944615 4.335116 3.472542 2.519125 22 H 3.323636 2.417499 4.171133 2.695788 3.294193 23 H 4.569666 3.966948 5.338212 4.298130 3.259032 11 12 13 14 15 11 C 0.000000 12 C 1.396807 0.000000 13 C 2.393979 1.394398 0.000000 14 H 2.172393 3.396950 3.801482 0.000000 15 H 1.099496 2.171218 3.394815 2.516333 0.000000 16 H 2.171143 1.099466 2.172884 4.310908 2.509413 17 H 3.396869 2.172301 1.102232 4.882491 4.310809 18 C 2.493976 2.888768 2.519216 2.206518 3.471108 19 H 3.397155 3.839836 3.296613 2.490374 4.315065 20 H 2.972895 3.462543 3.256775 2.594313 3.807433 21 C 2.889263 2.494098 1.489721 3.507034 3.983856 22 H 3.838256 3.396200 2.155442 4.168776 4.935463 23 H 3.466102 2.974814 2.117698 4.215826 4.493888 16 17 18 19 20 16 H 0.000000 17 H 2.516087 0.000000 18 C 3.983263 3.507121 0.000000 19 H 4.937118 4.171658 1.124060 0.000000 20 H 4.489780 4.213219 1.126321 1.800063 0.000000 21 C 3.471217 2.205993 1.522182 2.179918 2.170116 22 H 4.314306 2.490480 2.179730 2.291562 2.902857 23 H 3.809292 2.592014 2.170235 2.900886 2.260678 21 22 23 21 C 0.000000 22 H 1.124015 0.000000 23 H 1.126234 1.800155 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 8 0 -2.075018 0.001712 0.276122 2 6 0 -0.293418 -0.705600 -1.100559 3 1 0 0.063911 -1.347990 -1.908843 4 6 0 -0.292031 0.704569 -1.101068 5 1 0 0.066053 1.345861 -1.909874 6 6 0 -1.422967 1.140780 -0.238179 7 6 0 -1.425607 -1.139023 -0.237885 8 8 0 -1.883087 2.220382 0.097109 9 8 0 -1.887663 -2.217498 0.098408 10 6 0 1.371361 1.354653 0.132449 11 6 0 2.305849 0.695143 -0.665287 12 6 0 2.304082 -0.701661 -0.663175 13 6 0 1.367143 -1.356382 0.135469 14 1 0 1.213329 2.440445 0.027255 15 1 0 2.914485 1.249622 -1.393990 16 1 0 2.911150 -1.259787 -1.390354 17 1 0 1.206413 -2.442038 0.033320 18 6 0 0.968756 0.762299 1.438897 19 1 0 -0.039360 1.150146 1.750004 20 1 0 1.700127 1.129822 2.212605 21 6 0 0.964449 -0.759877 1.439803 22 1 0 -0.046932 -1.141403 1.747953 23 1 0 1.691272 -1.130836 2.216025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195496 0.8814217 0.6758556 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 470.5828217357 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004613 -0.000053 -0.004410 Ang= -0.73 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) = -0.504175360470E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 8 0.000105315 0.000022867 0.000059755 2 6 -0.000165669 -0.000051394 -0.000011416 3 1 -0.000002254 0.000013660 -0.000009055 4 6 -0.000169988 -0.000004535 0.000041804 5 1 -0.000008213 -0.000001903 -0.000024187 6 6 0.000143587 0.000043089 -0.000025081 7 6 0.000101418 -0.000032462 0.000064246 8 8 0.000003106 -0.000018020 0.000100092 9 8 0.000024375 -0.000015450 0.000043733 10 6 0.000050891 0.000088257 0.000038058 11 6 -0.000041226 0.000054371 0.000056301 12 6 -0.000012175 -0.000127212 -0.000097559 13 6 0.000048791 0.000024269 0.000008634 14 1 -0.000005898 0.000029174 0.000034198 15 1 0.000016728 0.000010720 0.000001072 16 1 -0.000027159 0.000002602 0.000000668 17 1 -0.000006774 0.000019205 -0.000000866 18 6 -0.000067807 0.000001015 0.000039885 19 1 -0.000002523 -0.000011511 -0.000249138 20 1 0.000022998 0.000000146 -0.000053127 21 6 -0.000019644 -0.000078741 0.000111188 22 1 0.000005588 0.000045593 -0.000132114 23 1 0.000006532 -0.000013738 0.000002909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249138 RMS 0.000064978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175576 RMS 0.000035996 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 39 40 45 46 47 48 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00092 0.00234 0.00462 0.00565 Eigenvalues --- 0.00890 0.01085 0.01409 0.01588 0.02261 Eigenvalues --- 0.02346 0.02639 0.02845 0.02988 0.03432 Eigenvalues --- 0.03495 0.03585 0.03689 0.04691 0.05137 Eigenvalues --- 0.05342 0.06698 0.06749 0.06906 0.07352 Eigenvalues --- 0.07393 0.07718 0.08351 0.08909 0.09649 Eigenvalues --- 0.10032 0.11319 0.12218 0.14526 0.15707 Eigenvalues --- 0.16160 0.18600 0.18935 0.19158 0.21559 Eigenvalues --- 0.27463 0.28096 0.29708 0.31337 0.33241 Eigenvalues --- 0.33668 0.35379 0.35859 0.35895 0.36120 Eigenvalues --- 0.36326 0.36708 0.36926 0.37090 0.38777 Eigenvalues --- 0.39155 0.47644 0.48180 0.55444 0.56783 Eigenvalues --- 0.65121 1.01770 1.036681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D8 D6 1 0.51376 0.50482 0.17299 -0.14915 0.14662 D71 R17 D78 D54 D55 1 0.13947 0.13424 -0.13383 -0.13198 -0.13166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04218 -0.00139 -0.00006 -0.07412 2 R2 0.04251 -0.00101 0.00003 0.00092 3 R3 -0.00304 -0.00482 -0.00004 0.00234 4 R4 0.02820 -0.10598 -0.00004 0.00462 5 R5 0.00833 -0.01580 -0.00001 0.00565 6 R6 -0.34877 0.50482 -0.00001 0.00890 7 R7 -0.00303 -0.00537 -0.00001 0.01085 8 R8 0.00760 -0.02022 0.00001 0.01409 9 R9 -0.38471 0.51376 -0.00003 0.01588 10 R10 -0.00320 -0.00435 -0.00001 0.02261 11 R11 -0.00272 -0.00313 0.00000 0.02346 12 R12 0.28774 0.04350 -0.00001 0.02639 13 R13 0.25470 0.02656 0.00002 0.02845 14 R14 0.04455 -0.08979 -0.00002 0.02988 15 R15 -0.00586 -0.00246 0.00002 0.03432 16 R16 0.01419 -0.02178 0.00001 0.03495 17 R17 -0.22846 0.13424 -0.00001 0.03585 18 R18 -0.00736 0.00575 0.00000 0.03689 19 R19 0.04711 -0.09019 -0.00003 0.04691 20 R20 -0.00735 0.00786 0.00002 0.05137 21 R21 -0.00585 0.00269 -0.00001 0.05342 22 R22 0.01803 0.01332 0.00002 0.06698 23 R23 -0.01373 0.00401 -0.00004 0.06749 24 R24 -0.01171 0.00979 -0.00002 0.06906 25 R25 -0.15070 0.06478 0.00002 0.07352 26 R26 -0.01591 0.01082 -0.00004 0.07393 27 R27 -0.01168 0.01892 -0.00007 0.07718 28 A1 0.04733 -0.01033 0.00001 0.08351 29 A2 0.02179 0.05173 0.00019 0.08909 30 A3 -0.10738 0.00913 -0.00002 0.09649 31 A4 0.01245 -0.09802 0.00006 0.10032 32 A5 0.01964 0.01843 0.00011 0.11319 33 A6 0.03997 -0.01108 0.00001 0.12218 34 A7 0.07202 -0.04381 0.00001 0.14526 35 A8 0.01708 0.04735 0.00000 0.15707 36 A9 0.02119 0.01816 0.00002 0.16160 37 A10 0.01035 0.00015 -0.00002 0.18600 38 A11 -0.10282 0.00243 -0.00005 0.18935 39 A12 0.03088 -0.09228 -0.00001 0.19158 40 A13 0.07987 -0.03891 0.00006 0.21559 41 A14 -0.04576 -0.01154 0.00009 0.27463 42 A15 0.05757 -0.00693 -0.00019 0.28096 43 A16 -0.01155 0.01854 -0.00018 0.29708 44 A17 -0.04525 -0.01368 0.00020 0.31337 45 A18 0.05720 -0.00764 0.00002 0.33241 46 A19 -0.01177 0.02131 -0.00003 0.33668 47 A20 -0.07469 0.05963 -0.00001 0.35379 48 A21 -0.05431 0.05169 -0.00001 0.35859 49 A22 0.03910 -0.07045 0.00002 0.35895 50 A23 0.03402 -0.01703 -0.00005 0.36120 51 A24 0.02409 -0.05174 -0.00007 0.36326 52 A25 0.04474 0.02311 0.00007 0.36708 53 A26 -0.11594 0.03264 0.00008 0.36926 54 A27 0.03260 -0.00025 -0.00001 0.37090 55 A28 0.03971 0.02868 0.00001 0.38777 56 A29 -0.01570 0.00176 0.00002 0.39155 57 A30 -0.02170 -0.02996 -0.00008 0.47644 58 A31 0.04225 0.01740 -0.00004 0.48180 59 A32 -0.02269 -0.02669 -0.00004 0.55444 60 A33 -0.01723 0.00462 0.00002 0.56783 61 A34 0.02424 -0.06231 0.00003 0.65121 62 A35 0.06408 -0.04599 -0.00001 1.01770 63 A36 0.01092 -0.05496 0.00005 1.03668 64 A37 0.04533 0.02397 0.000001000.00000 65 A38 -0.11905 0.02992 0.000001000.00000 66 A39 0.03443 0.01078 0.000001000.00000 67 A40 0.00206 0.00739 0.000001000.00000 68 A41 -0.00365 -0.02086 0.000001000.00000 69 A42 0.02838 0.02037 0.000001000.00000 70 A43 0.00632 -0.00922 0.000001000.00000 71 A44 -0.03418 -0.00007 0.000001000.00000 72 A45 0.00066 -0.00018 0.000001000.00000 73 A46 -0.07738 0.03583 0.000001000.00000 74 A47 0.02704 0.01647 0.000001000.00000 75 A48 0.00341 0.00390 0.000001000.00000 76 A49 -0.00152 -0.01732 0.000001000.00000 77 A50 -0.03371 0.00805 0.000001000.00000 78 A51 0.00049 -0.01077 0.000001000.00000 79 A52 0.00382 -0.00248 0.000001000.00000 80 A53 -0.08449 0.04182 0.000001000.00000 81 D1 -0.13990 0.04701 0.000001000.00000 82 D2 -0.07921 0.06261 0.000001000.00000 83 D3 0.14108 -0.05554 0.000001000.00000 84 D4 0.07907 -0.05313 0.000001000.00000 85 D5 -0.00261 0.01105 0.000001000.00000 86 D6 -0.16327 0.14662 0.000001000.00000 87 D7 -0.06037 0.11045 0.000001000.00000 88 D8 0.16256 -0.14915 0.000001000.00000 89 D9 0.00190 -0.01357 0.000001000.00000 90 D10 0.10480 -0.04974 0.000001000.00000 91 D11 0.05710 -0.10299 0.000001000.00000 92 D12 -0.10356 0.03259 0.000001000.00000 93 D13 -0.00066 -0.00359 0.000001000.00000 94 D14 0.02458 -0.12117 0.000001000.00000 95 D15 0.10324 -0.12429 0.000001000.00000 96 D16 -0.08773 0.04288 0.000001000.00000 97 D17 -0.00907 0.03975 0.000001000.00000 98 D18 -0.00989 0.01907 0.000001000.00000 99 D19 0.06877 0.01595 0.000001000.00000 100 D20 0.10269 0.01189 0.000001000.00000 101 D21 0.04345 0.00513 0.000001000.00000 102 D22 -0.01230 0.01952 0.000001000.00000 103 D23 0.06489 -0.00251 0.000001000.00000 104 D24 0.00564 -0.00927 0.000001000.00000 105 D25 -0.05010 0.00512 0.000001000.00000 106 D26 0.00248 -0.00168 0.000001000.00000 107 D27 -0.05676 -0.00843 0.000001000.00000 108 D28 -0.11251 0.00596 0.000001000.00000 109 D29 0.08455 -0.01993 0.000001000.00000 110 D30 0.00750 -0.03959 0.000001000.00000 111 D31 -0.02666 0.12176 0.000001000.00000 112 D32 -0.10370 0.10210 0.000001000.00000 113 D33 0.03532 -0.01018 0.000001000.00000 114 D34 -0.04172 -0.02985 0.000001000.00000 115 D35 -0.06024 0.00272 0.000001000.00000 116 D36 -0.00298 0.01106 0.000001000.00000 117 D37 0.04603 -0.00633 0.000001000.00000 118 D38 -0.09320 -0.01187 0.000001000.00000 119 D39 -0.03594 -0.00353 0.000001000.00000 120 D40 0.01307 -0.02093 0.000001000.00000 121 D41 -0.00182 0.00690 0.000001000.00000 122 D42 0.05545 0.01524 0.000001000.00000 123 D43 0.10445 -0.00216 0.000001000.00000 124 D44 -0.03804 -0.00108 0.000001000.00000 125 D45 0.04286 0.01961 0.000001000.00000 126 D46 0.02470 -0.00169 0.000001000.00000 127 D47 -0.05797 0.00161 0.000001000.00000 128 D48 0.07219 0.00025 0.000001000.00000 129 D49 -0.05496 -0.00319 0.000001000.00000 130 D50 0.04567 -0.03567 0.000001000.00000 131 D51 0.05911 -0.03535 0.000001000.00000 132 D52 -0.02484 0.02345 0.000001000.00000 133 D53 -0.01140 0.02378 0.000001000.00000 134 D54 0.07617 -0.13198 0.000001000.00000 135 D55 0.08961 -0.13166 0.000001000.00000 136 D56 -0.01275 0.00189 0.000001000.00000 137 D57 -0.01929 0.02062 0.000001000.00000 138 D58 -0.03518 0.02262 0.000001000.00000 139 D59 -0.04265 0.10763 0.000001000.00000 140 D60 -0.04919 0.12636 0.000001000.00000 141 D61 -0.06508 0.12837 0.000001000.00000 142 D62 0.04904 -0.04575 0.000001000.00000 143 D63 0.04251 -0.02702 0.000001000.00000 144 D64 0.02661 -0.02502 0.000001000.00000 145 D65 0.00075 -0.00061 0.000001000.00000 146 D66 0.01463 -0.03086 0.000001000.00000 147 D67 -0.01321 -0.00410 0.000001000.00000 148 D68 0.00067 -0.03434 0.000001000.00000 149 D69 -0.07171 0.04371 0.000001000.00000 150 D70 0.02510 -0.04423 0.000001000.00000 151 D71 -0.07745 0.13947 0.000001000.00000 152 D72 -0.08512 0.07724 0.000001000.00000 153 D73 0.01169 -0.01071 0.000001000.00000 154 D74 -0.09086 0.17299 0.000001000.00000 155 D75 0.06380 -0.03497 0.000001000.00000 156 D76 0.04202 -0.00915 0.000001000.00000 157 D77 0.04747 -0.01972 0.000001000.00000 158 D78 0.06741 -0.13383 0.000001000.00000 159 D79 0.04563 -0.10801 0.000001000.00000 160 D80 0.05108 -0.11857 0.000001000.00000 161 D81 -0.02593 0.04439 0.000001000.00000 162 D82 -0.04771 0.07021 0.000001000.00000 163 D83 -0.04226 0.05965 0.000001000.00000 164 D84 -0.07877 0.06427 0.000001000.00000 165 D85 -0.07853 0.03827 0.000001000.00000 166 D86 -0.09205 0.03278 0.000001000.00000 167 D87 -0.00222 0.00375 0.000001000.00000 168 D88 -0.00053 -0.01972 0.000001000.00000 169 D89 0.01368 -0.01508 0.000001000.00000 170 D90 -0.00505 0.02841 0.000001000.00000 171 D91 -0.00336 0.00495 0.000001000.00000 172 D92 0.01085 0.00959 0.000001000.00000 173 D93 -0.01639 0.01716 0.000001000.00000 174 D94 -0.01469 -0.00631 0.000001000.00000 175 D95 -0.00049 -0.00167 0.000001000.00000 176 D96 0.04465 -0.05367 0.000001000.00000 177 D97 0.05753 -0.02387 0.000001000.00000 178 D98 0.04262 -0.03383 0.000001000.00000 RFO step: Lambda0=4.630351651D-08 Lambda=-3.28226897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254353 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66388 0.00003 0.00000 0.00011 0.00011 2.66399 R2 2.66392 0.00001 0.00000 0.00004 0.00004 2.66396 R3 2.06463 0.00002 0.00000 0.00009 0.00009 2.06471 R4 2.66483 -0.00003 0.00000 -0.00023 -0.00023 2.66460 R5 2.81177 0.00018 0.00000 0.00102 0.00102 2.81278 R6 4.10064 -0.00003 0.00000 -0.00015 -0.00016 4.10048 R7 2.06461 0.00002 0.00000 0.00005 0.00005 2.06465 R8 2.81174 0.00017 0.00000 0.00078 0.00078 2.81252 R9 4.10164 -0.00003 0.00000 0.00102 0.00103 4.10267 R10 2.30645 0.00004 0.00000 0.00002 0.00001 2.30646 R11 2.30647 0.00002 0.00000 -0.00001 -0.00001 2.30647 R12 5.09764 -0.00007 0.00000 -0.01199 -0.01198 5.08566 R13 5.09430 -0.00004 0.00000 -0.00565 -0.00565 5.08865 R14 2.63520 -0.00001 0.00000 -0.00002 -0.00002 2.63519 R15 2.08298 -0.00003 0.00000 -0.00008 -0.00008 2.08289 R16 2.81549 -0.00015 0.00000 -0.00106 -0.00106 2.81443 R17 2.63958 -0.00008 0.00000 -0.00016 -0.00016 2.63942 R18 2.07775 -0.00002 0.00000 0.00000 0.00000 2.07774 R19 2.63503 0.00009 0.00000 0.00041 0.00041 2.63544 R20 2.07769 0.00002 0.00000 0.00005 0.00005 2.07774 R21 2.08292 0.00002 0.00000 0.00007 0.00007 2.08299 R22 2.81516 0.00000 0.00000 0.00007 0.00007 2.81524 R23 2.12416 -0.00005 0.00000 0.00013 0.00013 2.12430 R24 2.12844 -0.00005 0.00000 -0.00023 -0.00023 2.12821 R25 2.87651 -0.00008 0.00000 -0.00022 -0.00022 2.87629 R26 2.12408 0.00000 0.00000 0.00005 0.00005 2.12413 R27 2.12827 -0.00001 0.00000 -0.00001 -0.00001 2.12826 A1 1.88363 -0.00005 0.00000 -0.00049 -0.00049 1.88314 A2 2.19862 0.00001 0.00000 -0.00009 -0.00009 2.19853 A3 2.10195 0.00001 0.00000 0.00028 0.00028 2.10222 A4 1.56558 -0.00002 0.00000 -0.00035 -0.00035 1.56523 A5 1.86738 -0.00002 0.00000 -0.00028 -0.00028 1.86710 A6 1.87481 0.00001 0.00000 0.00055 0.00055 1.87536 A7 1.73623 0.00003 0.00000 0.00006 0.00006 1.73629 A8 2.19884 0.00000 0.00000 0.00012 0.00012 2.19896 A9 1.86734 -0.00002 0.00000 -0.00007 -0.00007 1.86726 A10 1.87555 -0.00002 0.00000 -0.00061 -0.00061 1.87494 A11 2.10176 0.00001 0.00000 0.00056 0.00056 2.10231 A12 1.56453 0.00000 0.00000 0.00045 0.00045 1.56498 A13 1.73667 0.00004 0.00000 -0.00111 -0.00111 1.73556 A14 1.90315 0.00004 0.00000 0.00041 0.00041 1.90356 A15 2.02656 -0.00005 0.00000 -0.00029 -0.00030 2.02626 A16 2.35347 0.00001 0.00000 -0.00012 -0.00011 2.35336 A17 1.90310 0.00005 0.00000 0.00045 0.00045 1.90356 A18 2.02658 -0.00006 0.00000 -0.00046 -0.00046 2.02612 A19 2.35350 0.00001 0.00000 0.00001 0.00001 2.35351 A20 1.11489 -0.00007 0.00000 -0.00140 -0.00140 1.11349 A21 1.11228 -0.00005 0.00000 0.00368 0.00368 1.11596 A22 1.61762 0.00004 0.00000 -0.00013 -0.00013 1.61749 A23 1.70210 -0.00001 0.00000 0.00044 0.00045 1.70254 A24 1.74383 -0.00002 0.00000 -0.00142 -0.00142 1.74240 A25 2.10291 0.00000 0.00000 -0.00011 -0.00011 2.10280 A26 2.08826 0.00001 0.00000 0.00103 0.00103 2.08930 A27 2.02259 -0.00002 0.00000 -0.00048 -0.00048 2.02211 A28 2.06148 0.00001 0.00000 0.00024 0.00024 2.06171 A29 2.10783 0.00000 0.00000 -0.00008 -0.00008 2.10775 A30 2.10134 -0.00001 0.00000 -0.00007 -0.00007 2.10127 A31 2.06151 -0.00003 0.00000 -0.00034 -0.00034 2.06117 A32 2.10126 0.00001 0.00000 0.00014 0.00014 2.10140 A33 2.10769 0.00002 0.00000 0.00038 0.00038 2.10807 A34 1.61795 0.00002 0.00000 0.00025 0.00025 1.61820 A35 1.70219 0.00000 0.00000 -0.00034 -0.00034 1.70185 A36 1.74343 -0.00004 0.00000 0.00031 0.00031 1.74374 A37 2.10294 0.00000 0.00000 0.00033 0.00033 2.10326 A38 2.08875 -0.00001 0.00000 -0.00047 -0.00047 2.08827 A39 2.02207 0.00001 0.00000 0.00005 0.00006 2.02213 A40 1.92609 -0.00004 0.00000 -0.00049 -0.00050 1.92559 A41 1.87251 -0.00002 0.00000 0.00010 0.00011 1.87261 A42 1.98108 0.00004 0.00000 0.00020 0.00019 1.98127 A43 1.85423 0.00003 0.00000 -0.00015 -0.00015 1.85408 A44 1.92020 -0.00001 0.00000 -0.00001 0.00001 1.92020 A45 1.90470 0.00000 0.00000 0.00035 0.00034 1.90504 A46 2.18988 0.00016 0.00000 0.00368 0.00367 2.19355 A47 1.98136 -0.00002 0.00000 -0.00003 -0.00003 1.98133 A48 1.92554 -0.00001 0.00000 -0.00056 -0.00056 1.92498 A49 1.87246 0.00002 0.00000 -0.00010 -0.00010 1.87236 A50 1.91999 0.00001 0.00000 0.00038 0.00039 1.92038 A51 1.90494 0.00000 0.00000 -0.00010 -0.00010 1.90484 A52 1.85452 0.00001 0.00000 0.00044 0.00044 1.85496 A53 2.19215 0.00009 0.00000 0.00005 0.00004 2.19219 D1 -0.01731 -0.00002 0.00000 0.00081 0.00081 -0.01650 D2 3.12075 0.00000 0.00000 0.00267 0.00267 3.12342 D3 0.01760 0.00001 0.00000 -0.00118 -0.00118 0.01642 D4 -3.12159 0.00002 0.00000 -0.00211 -0.00211 -3.12370 D5 0.00055 0.00000 0.00000 -0.00207 -0.00207 -0.00152 D6 2.63926 -0.00002 0.00000 -0.00070 -0.00069 2.63857 D7 -1.79236 0.00001 0.00000 -0.00222 -0.00222 -1.79458 D8 -2.63824 0.00001 0.00000 -0.00196 -0.00196 -2.64020 D9 0.00046 -0.00001 0.00000 -0.00059 -0.00059 -0.00012 D10 1.85203 0.00002 0.00000 -0.00211 -0.00212 1.84992 D11 1.79415 -0.00002 0.00000 -0.00213 -0.00213 1.79201 D12 -1.85033 -0.00004 0.00000 -0.00076 -0.00076 -1.85109 D13 0.00124 0.00000 0.00000 -0.00229 -0.00229 -0.00105 D14 -2.68337 0.00001 0.00000 0.00132 0.00132 -2.68206 D15 0.45517 0.00000 0.00000 0.00250 0.00250 0.45767 D16 -0.01113 0.00000 0.00000 0.00110 0.00110 -0.01003 D17 3.12742 -0.00001 0.00000 0.00228 0.00228 3.12970 D18 1.93693 0.00001 0.00000 0.00164 0.00164 1.93857 D19 -1.20771 0.00000 0.00000 0.00282 0.00282 -1.20489 D20 1.19439 0.00001 0.00000 0.00170 0.00170 1.19609 D21 -0.92162 0.00000 0.00000 0.00137 0.00137 -0.92025 D22 -2.98124 0.00000 0.00000 0.00133 0.00133 -2.97991 D23 -1.03751 0.00001 0.00000 0.00181 0.00181 -1.03570 D24 3.12967 0.00000 0.00000 0.00147 0.00147 3.13115 D25 1.07005 0.00000 0.00000 0.00143 0.00143 1.07148 D26 -2.97971 0.00002 0.00000 0.00192 0.00192 -2.97778 D27 1.18747 0.00001 0.00000 0.00159 0.00159 1.18906 D28 -0.87215 0.00001 0.00000 0.00155 0.00155 -0.87060 D29 0.01034 0.00002 0.00000 -0.00011 -0.00011 0.01023 D30 -3.12677 0.00000 0.00000 -0.00247 -0.00247 -3.12924 D31 2.68265 0.00000 0.00000 0.00103 0.00103 2.68368 D32 -0.45447 -0.00002 0.00000 -0.00132 -0.00132 -0.45579 D33 -1.93868 0.00002 0.00000 0.00101 0.00101 -1.93766 D34 1.20739 0.00001 0.00000 -0.00134 -0.00134 1.20605 D35 1.03543 0.00001 0.00000 0.00188 0.00188 1.03731 D36 -3.13185 0.00001 0.00000 0.00181 0.00180 -3.13005 D37 -1.07162 -0.00001 0.00000 0.00108 0.00108 -1.07055 D38 -1.19647 0.00001 0.00000 0.00173 0.00172 -1.19475 D39 0.91943 0.00002 0.00000 0.00165 0.00165 0.92108 D40 2.97967 -0.00001 0.00000 0.00092 0.00092 2.98058 D41 2.97798 0.00000 0.00000 0.00118 0.00117 2.97915 D42 -1.18930 0.00001 0.00000 0.00110 0.00109 -1.18821 D43 0.87093 -0.00002 0.00000 0.00037 0.00036 0.87129 D44 1.52836 0.00008 0.00000 -0.00325 -0.00324 1.52512 D45 -1.61794 0.00009 0.00000 -0.00077 -0.00076 -1.61871 D46 -1.52514 -0.00005 0.00000 -0.00228 -0.00228 -1.52742 D47 1.61966 -0.00005 0.00000 -0.00352 -0.00352 1.61614 D48 0.88364 0.00001 0.00000 0.00745 0.00746 0.89109 D49 -0.89084 -0.00001 0.00000 0.00635 0.00635 -0.88449 D50 -1.19705 0.00001 0.00000 0.00049 0.00049 -1.19656 D51 1.77574 0.00000 0.00000 0.00102 0.00102 1.77676 D52 -2.94851 0.00000 0.00000 0.00007 0.00006 -2.94845 D53 0.02428 -0.00001 0.00000 0.00060 0.00060 0.02488 D54 0.60068 0.00001 0.00000 -0.00106 -0.00106 0.59962 D55 -2.70971 0.00000 0.00000 -0.00053 -0.00053 -2.71024 D56 -1.01590 0.00004 0.00000 0.00460 0.00459 -1.01131 D57 -3.02883 0.00004 0.00000 0.00498 0.00498 -3.02385 D58 1.14877 0.00003 0.00000 0.00435 0.00435 1.15312 D59 -2.74147 0.00000 0.00000 0.00534 0.00533 -2.73614 D60 1.52879 0.00000 0.00000 0.00572 0.00572 1.53450 D61 -0.57680 -0.00001 0.00000 0.00509 0.00509 -0.57171 D62 0.78959 0.00001 0.00000 0.00420 0.00420 0.79378 D63 -1.22334 0.00001 0.00000 0.00458 0.00458 -1.21876 D64 2.95426 0.00000 0.00000 0.00395 0.00395 2.95821 D65 0.00108 -0.00001 0.00000 -0.00134 -0.00134 -0.00025 D66 2.97321 0.00000 0.00000 -0.00004 -0.00004 2.97317 D67 -2.97236 0.00000 0.00000 -0.00187 -0.00187 -2.97423 D68 -0.00024 0.00001 0.00000 -0.00057 -0.00057 -0.00081 D69 1.19663 -0.00001 0.00000 0.00051 0.00051 1.19714 D70 2.94840 0.00001 0.00000 0.00032 0.00032 2.94873 D71 -0.60093 0.00002 0.00000 0.00009 0.00009 -0.60083 D72 -1.77484 -0.00002 0.00000 -0.00077 -0.00077 -1.77561 D73 -0.02307 0.00000 0.00000 -0.00096 -0.00096 -0.02403 D74 2.71079 0.00001 0.00000 -0.00119 -0.00119 2.70960 D75 -1.15283 -0.00001 0.00000 0.00373 0.00372 -1.14911 D76 1.01135 -0.00002 0.00000 0.00377 0.00377 1.01512 D77 3.02431 -0.00001 0.00000 0.00394 0.00394 3.02825 D78 0.57302 -0.00001 0.00000 0.00408 0.00408 0.57710 D79 2.73720 -0.00002 0.00000 0.00413 0.00413 2.74133 D80 -1.53302 0.00000 0.00000 0.00430 0.00430 -1.52873 D81 -2.95806 0.00000 0.00000 0.00393 0.00393 -2.95413 D82 -0.79388 -0.00001 0.00000 0.00398 0.00398 -0.78991 D83 1.21908 0.00000 0.00000 0.00415 0.00415 1.22323 D84 0.36883 0.00002 0.00000 -0.00709 -0.00710 0.36173 D85 2.39322 -0.00001 0.00000 -0.00730 -0.00731 2.38591 D86 -1.83053 0.00000 0.00000 -0.00698 -0.00699 -1.83751 D87 0.00272 0.00000 0.00000 -0.00621 -0.00621 -0.00349 D88 -2.16447 0.00002 0.00000 -0.00574 -0.00574 -2.17021 D89 2.09035 0.00001 0.00000 -0.00643 -0.00643 2.08393 D90 2.17058 -0.00003 0.00000 -0.00672 -0.00672 2.16386 D91 0.00339 -0.00001 0.00000 -0.00626 -0.00626 -0.00286 D92 -2.02497 -0.00002 0.00000 -0.00694 -0.00694 -2.03191 D93 -2.08462 0.00000 0.00000 -0.00671 -0.00671 -2.09132 D94 2.03138 0.00002 0.00000 -0.00624 -0.00624 2.02514 D95 0.00302 0.00000 0.00000 -0.00693 -0.00693 -0.00391 D96 -0.36139 -0.00001 0.00000 -0.00627 -0.00627 -0.36767 D97 1.83779 -0.00004 0.00000 -0.00644 -0.00644 1.83134 D98 -2.38561 -0.00002 0.00000 -0.00611 -0.00611 -2.39172 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014364 0.001800 NO RMS Displacement 0.002544 0.001200 NO Predicted change in Energy=-1.617290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.039047 0.048816 0.343606 2 6 0 0.243598 0.728586 -1.030397 3 1 0 -0.127711 1.374331 -1.829720 4 6 0 0.282764 -0.680700 -1.055121 5 1 0 -0.053993 -1.318058 -1.876138 6 6 0 1.422028 -1.099186 -0.193700 7 6 0 1.358769 1.179040 -0.153470 8 8 0 1.910084 -2.170912 0.127063 9 8 0 1.786868 2.264127 0.205709 10 6 0 -1.365942 -1.398389 0.161472 11 6 0 -2.316190 -0.754187 -0.630114 12 6 0 -2.355159 0.641803 -0.607230 13 6 0 -1.441420 1.311115 0.206437 14 1 0 -1.176174 -2.477389 0.040507 15 1 0 -2.906113 -1.315108 -1.369197 16 1 0 -2.975490 1.193009 -1.328512 17 1 0 -1.311585 2.402452 0.122027 18 6 0 -0.983662 -0.815141 1.477448 19 1 0 0.036493 -1.175366 1.782713 20 1 0 -1.702681 -1.219241 2.244286 21 6 0 -1.028539 0.706037 1.503664 22 1 0 -0.032120 1.115105 1.825031 23 1 0 -1.772425 1.040174 2.280436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360849 0.000000 3 H 3.342929 1.092600 0.000000 4 C 2.360754 1.410047 2.234199 0.000000 5 H 3.343116 2.234411 2.693798 1.092566 0.000000 6 C 1.409723 2.330131 3.346123 1.488321 2.248809 7 C 1.409706 1.488461 2.248906 2.330106 3.346488 8 O 2.233990 3.538923 4.533250 2.503289 2.932196 9 O 2.233879 2.503503 2.932631 3.538930 4.533752 10 C 3.704257 2.921505 3.631258 2.171037 2.424772 11 C 4.534427 2.985189 3.280103 2.634500 2.643494 12 C 4.534839 2.634414 2.644353 2.984670 3.278193 13 C 3.704843 2.169881 2.423998 2.920902 3.629687 14 H 4.100149 3.666179 4.408262 2.560662 2.505368 15 H 5.408196 3.769901 3.894185 3.266505 2.896823 16 H 5.408395 3.266051 2.897228 3.768521 3.891079 17 H 4.100663 2.559004 2.503579 3.665167 4.406404 18 C 3.341974 3.190384 4.057561 2.834751 3.516213 19 H 2.753157 3.403162 4.424657 2.891131 3.662750 20 H 4.384185 4.278502 5.079829 3.888200 4.439125 21 C 3.344810 2.835543 3.517038 3.192167 4.058295 22 H 2.760675 2.894631 3.665180 3.408716 4.429381 23 H 4.388784 3.888837 4.439609 4.279153 5.078521 6 7 8 9 10 6 C 0.000000 7 C 2.279459 0.000000 8 O 1.220526 3.406586 0.000000 9 O 3.406540 1.220530 4.437447 0.000000 10 C 2.826383 3.763824 3.366054 4.832824 0.000000 11 C 3.779385 4.179698 4.521262 5.161773 1.394481 12 C 4.179616 3.779918 5.161671 4.522078 2.394125 13 C 3.764173 2.826311 4.833569 3.366017 2.710928 14 H 2.950415 4.453430 3.102645 5.593647 1.102219 15 H 4.490125 5.088024 5.115363 6.108627 2.173019 16 H 5.087251 4.490737 6.107659 5.116754 3.395002 17 H 4.453515 2.950157 5.594178 3.102668 3.801434 18 C 2.942917 3.481901 3.469210 4.333018 1.489331 19 H 2.414895 3.322717 2.691213 4.169037 2.155222 20 H 3.965097 4.568748 4.294226 5.335410 2.117451 21 C 3.484989 2.944328 4.336746 3.469704 2.518715 22 H 3.330602 2.419324 4.177698 2.692800 3.296082 23 H 4.571952 3.968320 5.339378 4.297804 3.256044 11 12 13 14 15 11 C 0.000000 12 C 1.396721 0.000000 13 C 2.393849 1.394615 0.000000 14 H 2.172279 3.396900 3.801402 0.000000 15 H 1.099494 2.171094 3.394849 2.516119 0.000000 16 H 2.171177 1.099494 2.173336 4.310868 2.509407 17 H 3.396956 2.172728 1.102269 4.882400 4.311209 18 C 2.494226 2.889562 2.519122 2.205658 3.471192 19 H 3.396210 3.838480 3.294156 2.490202 4.314278 20 H 2.975709 3.467038 3.259415 2.591676 3.809816 21 C 2.888478 2.493976 1.489761 3.506683 3.982919 22 H 3.839136 3.396530 2.155085 4.171259 4.936483 23 H 3.462183 2.972691 2.117651 4.212606 4.489145 16 17 18 19 20 16 H 0.000000 17 H 2.517021 0.000000 18 C 3.984151 3.506794 0.000000 19 H 4.935683 4.168450 1.124129 0.000000 20 H 4.494872 4.215874 1.126199 1.799917 0.000000 21 C 3.471164 2.206096 1.522065 2.179871 2.170180 22 H 4.314432 2.488878 2.179930 2.291890 2.900986 23 H 3.807260 2.593628 2.170053 2.903193 2.260780 21 22 23 21 C 0.000000 22 H 1.124039 0.000000 23 H 1.126228 1.800464 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 8 0 -2.075727 -0.000593 0.274639 2 6 0 -0.291704 -0.704885 -1.101893 3 1 0 0.066393 -1.346332 -1.910650 4 6 0 -0.292268 0.705162 -1.101712 5 1 0 0.066416 1.347466 -1.909483 6 6 0 -1.424574 1.139399 -0.238914 7 6 0 -1.423718 -1.140060 -0.238945 8 8 0 -1.885028 2.218251 0.098345 9 8 0 -1.883295 -2.219196 0.098616 10 6 0 1.368454 1.355843 0.136035 11 6 0 2.305263 0.699952 -0.661946 12 6 0 2.306004 -0.696768 -0.663729 13 6 0 1.369732 -1.355083 0.133120 14 1 0 1.208884 2.441603 0.033324 15 1 0 2.914463 1.257481 -1.387840 16 1 0 2.915161 -1.251923 -1.391478 17 1 0 1.210657 -2.440794 0.028608 18 6 0 0.962926 0.760125 1.439405 19 1 0 -0.048742 1.142695 1.745726 20 1 0 1.688327 1.130780 2.217051 21 6 0 0.966139 -0.761937 1.438753 22 1 0 -0.042881 -1.149186 1.747593 23 1 0 1.696202 -1.129983 2.213310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197604 0.8816883 0.6760366 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 470.6093115636 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000590 0.000277 -0.000745 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504180514924E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000189971 -0.000009479 -0.000200940 2 6 0.000193982 0.000024617 0.000192605 3 1 0.000031239 0.000019107 0.000048076 4 6 0.000140317 -0.000039839 0.000207975 5 1 0.000036308 -0.000000736 0.000032955 6 6 -0.000045108 0.000029593 -0.000083952 7 6 -0.000089142 -0.000035638 -0.000031736 8 8 0.000038630 -0.000039336 -0.000003977 9 8 0.000006227 0.000030163 -0.000033632 10 6 -0.000077565 -0.000036869 -0.000363008 11 6 -0.000043496 -0.000079400 0.000081811 12 6 0.000106885 0.000097645 0.000118288 13 6 -0.000127113 -0.000054641 -0.000144441 14 1 -0.000000237 -0.000030027 -0.000019326 15 1 0.000034582 -0.000000108 -0.000018987 16 1 0.000033689 -0.000000604 0.000010413 17 1 -0.000041270 -0.000023678 -0.000004440 18 6 0.000044279 0.000093040 0.000330788 19 1 -0.000036966 -0.000007384 -0.000122842 20 1 -0.000036094 0.000013196 0.000030366 21 6 0.000001535 0.000041399 0.000059437 22 1 -0.000006410 -0.000003725 -0.000098185 23 1 0.000025697 0.000012704 0.000012752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363008 RMS 0.000096160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237208 RMS 0.000043443 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 35 39 40 45 46 47 48 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07391 -0.00063 0.00264 0.00491 0.00565 Eigenvalues --- 0.00905 0.01073 0.01380 0.01558 0.02248 Eigenvalues --- 0.02342 0.02614 0.02812 0.02971 0.03421 Eigenvalues --- 0.03492 0.03561 0.03687 0.04690 0.05130 Eigenvalues --- 0.05317 0.06610 0.06728 0.06893 0.07298 Eigenvalues --- 0.07363 0.07591 0.08347 0.08427 0.09640 Eigenvalues --- 0.09985 0.11148 0.12210 0.14509 0.15710 Eigenvalues --- 0.16165 0.18613 0.18912 0.19165 0.21596 Eigenvalues --- 0.27481 0.28332 0.29821 0.31460 0.33279 Eigenvalues --- 0.33727 0.35381 0.35859 0.35895 0.36135 Eigenvalues --- 0.36327 0.36754 0.36947 0.37116 0.38833 Eigenvalues --- 0.39177 0.47721 0.48305 0.55453 0.56780 Eigenvalues --- 0.65131 1.01794 1.036311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51405 0.50502 0.17277 0.14795 -0.14787 D71 D55 R17 D78 D54 1 0.13845 -0.13437 0.13358 -0.13215 -0.13210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04219 -0.00153 0.00003 -0.07391 2 R2 0.04262 -0.00107 -0.00004 -0.00063 3 R3 -0.00303 -0.00495 -0.00005 0.00264 4 R4 0.02801 -0.10562 0.00001 0.00491 5 R5 0.00816 -0.01648 0.00001 0.00565 6 R6 -0.34796 0.50502 0.00005 0.00905 7 R7 -0.00302 -0.00545 0.00000 0.01073 8 R8 0.00750 -0.02071 0.00004 0.01380 9 R9 -0.38446 0.51405 0.00000 0.01558 10 R10 -0.00307 -0.00421 -0.00001 0.02248 11 R11 -0.00283 -0.00309 0.00001 0.02342 12 R12 0.28960 0.03623 0.00002 0.02614 13 R13 0.25550 0.03322 0.00001 0.02812 14 R14 0.04436 -0.09009 -0.00001 0.02971 15 R15 -0.00581 -0.00233 0.00002 0.03421 16 R16 0.01418 -0.02089 0.00000 0.03492 17 R17 -0.22864 0.13358 -0.00004 0.03561 18 R18 -0.00731 0.00570 0.00002 0.03687 19 R19 0.04694 -0.09106 0.00002 0.04690 20 R20 -0.00731 0.00770 0.00000 0.05130 21 R21 -0.00583 0.00281 -0.00003 0.05317 22 R22 0.01790 0.01342 0.00006 0.06610 23 R23 -0.01372 0.00385 0.00000 0.06728 24 R24 -0.01161 0.00967 -0.00002 0.06893 25 R25 -0.15091 0.06371 -0.00006 0.07298 26 R26 -0.01582 0.01074 0.00002 0.07363 27 R27 -0.01161 0.01908 0.00007 0.07591 28 A1 0.04747 -0.00973 -0.00002 0.08347 29 A2 0.02200 0.05200 0.00015 0.08427 30 A3 -0.10746 0.00886 -0.00003 0.09640 31 A4 0.01221 -0.09848 0.00002 0.09985 32 A5 0.01964 0.01857 0.00009 0.11148 33 A6 0.03983 -0.01135 0.00003 0.12210 34 A7 0.07207 -0.04322 0.00006 0.14509 35 A8 0.01728 0.04733 0.00001 0.15710 36 A9 0.02140 0.01828 -0.00002 0.16165 37 A10 0.01051 -0.00018 0.00008 0.18613 38 A11 -0.10294 0.00215 -0.00002 0.18912 39 A12 0.03047 -0.09134 -0.00002 0.19165 40 A13 0.07986 -0.03966 -0.00013 0.21596 41 A14 -0.04594 -0.01202 -0.00004 0.27481 42 A15 0.05758 -0.00646 0.00025 0.28332 43 A16 -0.01152 0.01852 0.00020 0.29821 44 A17 -0.04526 -0.01413 -0.00023 0.31460 45 A18 0.05707 -0.00720 -0.00012 0.33279 46 A19 -0.01170 0.02132 -0.00015 0.33727 47 A20 -0.07457 0.06052 0.00003 0.35381 48 A21 -0.05494 0.05114 0.00001 0.35859 49 A22 0.03890 -0.06977 -0.00001 0.35895 50 A23 0.03376 -0.01730 0.00008 0.36135 51 A24 0.02419 -0.05214 0.00003 0.36327 52 A25 0.04493 0.02288 -0.00006 0.36754 53 A26 -0.11610 0.03258 -0.00008 0.36947 54 A27 0.03280 -0.00015 0.00001 0.37116 55 A28 0.03977 0.02832 0.00003 0.38833 56 A29 -0.01570 0.00182 -0.00003 0.39177 57 A30 -0.02180 -0.03006 0.00014 0.47721 58 A31 0.04244 0.01748 0.00001 0.48305 59 A32 -0.02283 -0.02682 -0.00003 0.55453 60 A33 -0.01734 0.00459 -0.00001 0.56780 61 A34 0.02402 -0.06166 -0.00011 0.65131 62 A35 0.06412 -0.04604 0.00001 1.01794 63 A36 0.01065 -0.05446 0.00004 1.03631 64 A37 0.04537 0.02374 0.000001000.00000 65 A38 -0.11898 0.03011 0.000001000.00000 66 A39 0.03448 0.01042 0.000001000.00000 67 A40 0.00202 0.00730 0.000001000.00000 68 A41 -0.00385 -0.02016 0.000001000.00000 69 A42 0.02871 0.02027 0.000001000.00000 70 A43 0.00651 -0.00926 0.000001000.00000 71 A44 -0.03433 0.00023 0.000001000.00000 72 A45 0.00053 -0.00095 0.000001000.00000 73 A46 -0.07817 0.03700 0.000001000.00000 74 A47 0.02693 0.01614 0.000001000.00000 75 A48 0.00343 0.00375 0.000001000.00000 76 A49 -0.00132 -0.01736 0.000001000.00000 77 A50 -0.03355 0.00882 0.000001000.00000 78 A51 0.00048 -0.01118 0.000001000.00000 79 A52 0.00356 -0.00230 0.000001000.00000 80 A53 -0.08407 0.04079 0.000001000.00000 81 D1 -0.14019 0.04702 0.000001000.00000 82 D2 -0.07963 0.06390 0.000001000.00000 83 D3 0.14150 -0.05475 0.000001000.00000 84 D4 0.07947 -0.05133 0.000001000.00000 85 D5 -0.00239 0.01239 0.000001000.00000 86 D6 -0.16279 0.14795 0.000001000.00000 87 D7 -0.05983 0.11084 0.000001000.00000 88 D8 0.16248 -0.14787 0.000001000.00000 89 D9 0.00208 -0.01231 0.000001000.00000 90 D10 0.10504 -0.04942 0.000001000.00000 91 D11 0.05701 -0.10233 0.000001000.00000 92 D12 -0.10340 0.03323 0.000001000.00000 93 D13 -0.00043 -0.00388 0.000001000.00000 94 D14 0.02377 -0.12274 0.000001000.00000 95 D15 0.10242 -0.12712 0.000001000.00000 96 D16 -0.08816 0.04160 0.000001000.00000 97 D17 -0.00951 0.03722 0.000001000.00000 98 D18 -0.01046 0.01778 0.000001000.00000 99 D19 0.06819 0.01340 0.000001000.00000 100 D20 0.10259 0.01233 0.000001000.00000 101 D21 0.04334 0.00568 0.000001000.00000 102 D22 -0.01241 0.02033 0.000001000.00000 103 D23 0.06468 -0.00208 0.000001000.00000 104 D24 0.00542 -0.00872 0.000001000.00000 105 D25 -0.05033 0.00593 0.000001000.00000 106 D26 0.00224 -0.00152 0.000001000.00000 107 D27 -0.05701 -0.00816 0.000001000.00000 108 D28 -0.11276 0.00649 0.000001000.00000 109 D29 0.08463 -0.02077 0.000001000.00000 110 D30 0.00785 -0.04210 0.000001000.00000 111 D31 -0.02635 0.12099 0.000001000.00000 112 D32 -0.10313 0.09966 0.000001000.00000 113 D33 0.03528 -0.01041 0.000001000.00000 114 D34 -0.04150 -0.03174 0.000001000.00000 115 D35 -0.06058 0.00307 0.000001000.00000 116 D36 -0.00317 0.01124 0.000001000.00000 117 D37 0.04592 -0.00616 0.000001000.00000 118 D38 -0.09363 -0.01182 0.000001000.00000 119 D39 -0.03622 -0.00366 0.000001000.00000 120 D40 0.01288 -0.02106 0.000001000.00000 121 D41 -0.00202 0.00703 0.000001000.00000 122 D42 0.05539 0.01519 0.000001000.00000 123 D43 0.10448 -0.00221 0.000001000.00000 124 D44 -0.03790 -0.00234 0.000001000.00000 125 D45 0.04281 0.02010 0.000001000.00000 126 D46 0.02540 -0.00206 0.000001000.00000 127 D47 -0.05729 0.00255 0.000001000.00000 128 D48 0.07115 0.00243 0.000001000.00000 129 D49 -0.05607 0.00012 0.000001000.00000 130 D50 0.04543 -0.03559 0.000001000.00000 131 D51 0.05865 -0.03786 0.000001000.00000 132 D52 -0.02468 0.02346 0.000001000.00000 133 D53 -0.01146 0.02119 0.000001000.00000 134 D54 0.07605 -0.13210 0.000001000.00000 135 D55 0.08927 -0.13437 0.000001000.00000 136 D56 -0.01313 0.00296 0.000001000.00000 137 D57 -0.01976 0.02139 0.000001000.00000 138 D58 -0.03557 0.02394 0.000001000.00000 139 D59 -0.04306 0.10829 0.000001000.00000 140 D60 -0.04969 0.12671 0.000001000.00000 141 D61 -0.06549 0.12926 0.000001000.00000 142 D62 0.04836 -0.04510 0.000001000.00000 143 D63 0.04173 -0.02667 0.000001000.00000 144 D64 0.02593 -0.02412 0.000001000.00000 145 D65 0.00099 -0.00078 0.000001000.00000 146 D66 0.01453 -0.03183 0.000001000.00000 147 D67 -0.01276 -0.00169 0.000001000.00000 148 D68 0.00077 -0.03273 0.000001000.00000 149 D69 -0.07180 0.04375 0.000001000.00000 150 D70 0.02496 -0.04392 0.000001000.00000 151 D71 -0.07705 0.13845 0.000001000.00000 152 D72 -0.08487 0.07807 0.000001000.00000 153 D73 0.01189 -0.00961 0.000001000.00000 154 D74 -0.09011 0.17277 0.000001000.00000 155 D75 0.06336 -0.03448 0.000001000.00000 156 D76 0.04172 -0.00802 0.000001000.00000 157 D77 0.04699 -0.01846 0.000001000.00000 158 D78 0.06651 -0.13215 0.000001000.00000 159 D79 0.04487 -0.10569 0.000001000.00000 160 D80 0.05014 -0.11614 0.000001000.00000 161 D81 -0.02629 0.04478 0.000001000.00000 162 D82 -0.04793 0.07124 0.000001000.00000 163 D83 -0.04266 0.06080 0.000001000.00000 164 D84 -0.07767 0.06201 0.000001000.00000 165 D85 -0.07758 0.03678 0.000001000.00000 166 D86 -0.09124 0.03052 0.000001000.00000 167 D87 -0.00155 0.00212 0.000001000.00000 168 D88 0.00007 -0.02149 0.000001000.00000 169 D89 0.01452 -0.01726 0.000001000.00000 170 D90 -0.00432 0.02682 0.000001000.00000 171 D91 -0.00270 0.00321 0.000001000.00000 172 D92 0.01175 0.00744 0.000001000.00000 173 D93 -0.01561 0.01524 0.000001000.00000 174 D94 -0.01399 -0.00838 0.000001000.00000 175 D95 0.00046 -0.00415 0.000001000.00000 176 D96 0.04577 -0.05677 0.000001000.00000 177 D97 0.05865 -0.02696 0.000001000.00000 178 D98 0.04362 -0.03691 0.000001000.00000 RFO step: Lambda0=9.499037681D-09 Lambda=-6.33746030D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.06009924 RMS(Int)= 0.00287656 Iteration 2 RMS(Cart)= 0.00279393 RMS(Int)= 0.00120949 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00120946 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66399 -0.00008 0.00000 -0.00318 -0.00154 2.66245 R2 2.66396 -0.00008 0.00000 -0.00317 -0.00196 2.66199 R3 2.06471 -0.00003 0.00000 -0.00100 -0.00100 2.06372 R4 2.66460 0.00004 0.00000 0.00215 0.00099 2.66560 R5 2.81278 -0.00024 0.00000 -0.01039 -0.01068 2.80210 R6 4.10048 0.00002 0.00000 -0.00109 -0.00236 4.09812 R7 2.06465 -0.00004 0.00000 -0.00146 -0.00146 2.06319 R8 2.81252 -0.00020 0.00000 -0.01150 -0.01103 2.80149 R9 4.10267 -0.00002 0.00000 -0.00915 -0.01040 4.09227 R10 2.30646 0.00003 0.00000 0.00018 0.00183 2.30829 R11 2.30647 0.00003 0.00000 0.00010 0.00180 2.30827 R12 5.08566 0.00003 0.00000 0.17675 0.17695 5.26261 R13 5.08865 -0.00002 0.00000 -0.18974 -0.18974 4.89891 R14 2.63519 -0.00008 0.00000 -0.00496 -0.00450 2.63068 R15 2.08289 0.00003 0.00000 0.00124 0.00124 2.08414 R16 2.81443 0.00022 0.00000 0.01753 0.01675 2.83118 R17 2.63942 0.00006 0.00000 0.00211 0.00325 2.64267 R18 2.07774 -0.00001 0.00000 -0.00010 -0.00010 2.07764 R19 2.63544 -0.00015 0.00000 -0.00825 -0.00763 2.62782 R20 2.07774 -0.00003 0.00000 -0.00053 -0.00053 2.07721 R21 2.08299 -0.00003 0.00000 -0.00180 -0.00180 2.08119 R22 2.81524 0.00000 0.00000 -0.00151 -0.00173 2.81350 R23 2.12430 -0.00004 0.00000 -0.00154 -0.00165 2.12264 R24 2.12821 0.00004 0.00000 -0.00043 -0.00043 2.12778 R25 2.87629 0.00001 0.00000 0.00066 -0.00108 2.87520 R26 2.12413 -0.00004 0.00000 0.00001 -0.00058 2.12355 R27 2.12826 0.00000 0.00000 -0.00067 -0.00067 2.12759 A1 1.88314 0.00013 0.00000 0.00752 0.00757 1.89070 A2 2.19853 0.00000 0.00000 0.00396 0.00367 2.20220 A3 2.10222 -0.00004 0.00000 -0.01383 -0.01378 2.08844 A4 1.56523 -0.00001 0.00000 -0.02640 -0.02484 1.54039 A5 1.86710 0.00004 0.00000 -0.00123 -0.00073 1.86637 A6 1.87536 0.00000 0.00000 0.00868 0.00693 1.88230 A7 1.73629 0.00003 0.00000 0.04426 0.04310 1.77939 A8 2.19896 0.00000 0.00000 -0.00012 -0.00027 2.19868 A9 1.86726 0.00002 0.00000 0.00527 0.00575 1.87301 A10 1.87494 0.00000 0.00000 -0.00782 -0.00946 1.86548 A11 2.10231 -0.00003 0.00000 -0.00376 -0.00355 2.09876 A12 1.56498 -0.00003 0.00000 0.01256 0.01377 1.57875 A13 1.73556 0.00005 0.00000 -0.00996 -0.01075 1.72481 A14 1.90356 -0.00009 0.00000 -0.00744 -0.00847 1.89509 A15 2.02626 0.00007 0.00000 0.00512 0.00599 2.03225 A16 2.35336 0.00003 0.00000 0.00231 0.00247 2.35583 A17 1.90356 -0.00009 0.00000 -0.00372 -0.00457 1.89898 A18 2.02612 0.00009 0.00000 0.00380 0.00638 2.03249 A19 2.35351 0.00000 0.00000 -0.00008 -0.00181 2.35170 A20 1.11349 -0.00002 0.00000 -0.07682 -0.07802 1.03547 A21 1.11596 -0.00001 0.00000 0.06901 0.06726 1.18322 A22 1.61749 0.00005 0.00000 -0.00870 -0.00753 1.60996 A23 1.70254 -0.00001 0.00000 0.00519 0.00542 1.70796 A24 1.74240 -0.00005 0.00000 0.00270 0.00075 1.74315 A25 2.10280 0.00000 0.00000 0.00094 0.00130 2.10410 A26 2.08930 -0.00002 0.00000 0.00216 0.00207 2.09137 A27 2.02211 0.00002 0.00000 -0.00264 -0.00270 2.01941 A28 2.06171 -0.00003 0.00000 -0.00219 -0.00295 2.05877 A29 2.10775 0.00000 0.00000 -0.00249 -0.00219 2.10556 A30 2.10127 0.00002 0.00000 0.00171 0.00186 2.10313 A31 2.06117 0.00006 0.00000 0.00513 0.00465 2.06582 A32 2.10140 -0.00001 0.00000 -0.00125 -0.00118 2.10023 A33 2.10807 -0.00004 0.00000 -0.00527 -0.00502 2.10305 A34 1.61820 0.00002 0.00000 0.01657 0.01753 1.63573 A35 1.70185 0.00000 0.00000 0.01132 0.01163 1.71348 A36 1.74374 -0.00003 0.00000 -0.01864 -0.02055 1.72319 A37 2.10326 -0.00001 0.00000 -0.00733 -0.00731 2.09595 A38 2.08827 0.00002 0.00000 0.00062 0.00056 2.08884 A39 2.02213 -0.00001 0.00000 0.00275 0.00301 2.02514 A40 1.92559 -0.00006 0.00000 -0.01664 -0.01646 1.90912 A41 1.87261 0.00004 0.00000 0.00801 0.00730 1.87991 A42 1.98127 -0.00002 0.00000 0.00188 0.00211 1.98337 A43 1.85408 0.00003 0.00000 0.01195 0.01356 1.86763 A44 1.92020 0.00004 0.00000 -0.00801 -0.01063 1.90958 A45 1.90504 -0.00001 0.00000 0.00428 0.00552 1.91056 A46 2.19355 0.00005 0.00000 -0.00743 -0.01138 2.18217 A47 1.98133 -0.00001 0.00000 -0.00364 -0.00402 1.97731 A48 1.92498 -0.00003 0.00000 -0.00506 -0.00352 1.92146 A49 1.87236 0.00002 0.00000 0.00363 0.00315 1.87551 A50 1.92038 0.00002 0.00000 0.00309 -0.00015 1.92022 A51 1.90484 -0.00001 0.00000 0.00370 0.00516 1.91000 A52 1.85496 0.00000 0.00000 -0.00148 -0.00018 1.85478 A53 2.19219 0.00003 0.00000 0.04731 0.04374 2.23593 D1 -0.01650 0.00000 0.00000 0.01087 0.01154 -0.00496 D2 3.12342 0.00000 0.00000 0.00643 0.00775 3.13117 D3 0.01642 0.00000 0.00000 -0.03123 -0.03183 -0.01541 D4 -3.12370 0.00002 0.00000 -0.02883 -0.03024 3.12924 D5 -0.00152 0.00000 0.00000 -0.06132 -0.06147 -0.06298 D6 2.63857 -0.00003 0.00000 -0.05935 -0.05831 2.58025 D7 -1.79458 0.00004 0.00000 -0.07156 -0.07189 -1.86647 D8 -2.64020 0.00003 0.00000 -0.03455 -0.03571 -2.67591 D9 -0.00012 0.00001 0.00000 -0.03259 -0.03255 -0.03267 D10 1.84992 0.00007 0.00000 -0.04480 -0.04613 1.80379 D11 1.79201 -0.00002 0.00000 -0.08737 -0.08703 1.70498 D12 -1.85109 -0.00005 0.00000 -0.08541 -0.08388 -1.93497 D13 -0.00105 0.00002 0.00000 -0.09762 -0.09745 -0.09850 D14 -2.68206 0.00002 0.00000 0.05965 0.05868 -2.62337 D15 0.45767 -0.00001 0.00000 0.05661 0.05669 0.51436 D16 -0.01003 0.00000 0.00000 0.04054 0.04063 0.03061 D17 3.12970 -0.00003 0.00000 0.03751 0.03864 -3.11485 D18 1.93857 0.00002 0.00000 0.06709 0.06557 2.00414 D19 -1.20489 -0.00001 0.00000 0.06405 0.06357 -1.14131 D20 1.19609 0.00001 0.00000 0.08511 0.08554 1.28163 D21 -0.92025 0.00002 0.00000 0.08801 0.08785 -0.83240 D22 -2.97991 0.00004 0.00000 0.08663 0.08670 -2.89321 D23 -1.03570 0.00002 0.00000 0.08920 0.08969 -0.94601 D24 3.13115 0.00003 0.00000 0.09209 0.09200 -3.06004 D25 1.07148 0.00005 0.00000 0.09071 0.09085 1.16233 D26 -2.97778 -0.00003 0.00000 0.07011 0.07015 -2.90763 D27 1.18906 -0.00002 0.00000 0.07301 0.07246 1.26152 D28 -0.87060 -0.00001 0.00000 0.07162 0.07131 -0.79929 D29 0.01023 -0.00001 0.00000 0.01455 0.01405 0.02428 D30 -3.12924 0.00000 0.00000 0.02018 0.01885 -3.11039 D31 2.68368 -0.00002 0.00000 0.01744 0.01790 2.70158 D32 -0.45579 -0.00001 0.00000 0.02306 0.02270 -0.43309 D33 -1.93766 -0.00003 0.00000 0.02541 0.02688 -1.91078 D34 1.20605 -0.00002 0.00000 0.03103 0.03168 1.23773 D35 1.03731 -0.00004 0.00000 0.08266 0.08203 1.11934 D36 -3.13005 -0.00003 0.00000 0.08272 0.08268 -3.04737 D37 -1.07055 -0.00002 0.00000 0.08201 0.08150 -0.98905 D38 -1.19475 -0.00003 0.00000 0.07970 0.07921 -1.11554 D39 0.92108 -0.00001 0.00000 0.07976 0.07987 1.00094 D40 2.98058 -0.00001 0.00000 0.07905 0.07868 3.05926 D41 2.97915 0.00000 0.00000 0.08206 0.08128 3.06043 D42 -1.18821 0.00002 0.00000 0.08212 0.08194 -1.10628 D43 0.87129 0.00002 0.00000 0.08141 0.08075 0.95204 D44 1.52512 0.00000 0.00000 -0.05571 -0.05512 1.47000 D45 -1.61871 -0.00001 0.00000 -0.06164 -0.06021 -1.67892 D46 -1.52742 -0.00002 0.00000 -0.10427 -0.10313 -1.63055 D47 1.61614 0.00001 0.00000 -0.10107 -0.10102 1.51512 D48 0.89109 -0.00002 0.00000 0.14345 0.14321 1.03430 D49 -0.88449 0.00000 0.00000 0.11943 0.12097 -0.76352 D50 -1.19656 0.00002 0.00000 0.00034 0.00210 -1.19447 D51 1.77676 0.00000 0.00000 -0.01938 -0.01830 1.75847 D52 -2.94845 0.00000 0.00000 -0.00060 0.00013 -2.94832 D53 0.02488 -0.00002 0.00000 -0.02032 -0.02027 0.00461 D54 0.59962 -0.00001 0.00000 -0.00131 -0.00116 0.59846 D55 -2.71024 -0.00003 0.00000 -0.02103 -0.02155 -2.73179 D56 -1.01131 0.00004 0.00000 0.05162 0.05409 -0.95722 D57 -3.02385 0.00002 0.00000 0.04163 0.04261 -2.98124 D58 1.15312 0.00002 0.00000 0.02956 0.02922 1.18234 D59 -2.73614 0.00001 0.00000 0.05970 0.06198 -2.67415 D60 1.53450 -0.00001 0.00000 0.04970 0.05050 1.58501 D61 -0.57171 0.00000 0.00000 0.03764 0.03711 -0.53460 D62 0.79378 0.00001 0.00000 0.05827 0.05992 0.85371 D63 -1.21876 -0.00001 0.00000 0.04828 0.04844 -1.17032 D64 2.95821 -0.00001 0.00000 0.03621 0.03505 2.99326 D65 -0.00025 -0.00001 0.00000 -0.02260 -0.02257 -0.02283 D66 2.97317 -0.00003 0.00000 -0.03230 -0.03306 2.94011 D67 -2.97423 0.00002 0.00000 -0.00253 -0.00181 -2.97603 D68 -0.00081 0.00000 0.00000 -0.01223 -0.01229 -0.01310 D69 1.19714 -0.00002 0.00000 -0.00623 -0.00810 1.18904 D70 2.94873 -0.00001 0.00000 0.01595 0.01489 2.96362 D71 -0.60083 -0.00001 0.00000 0.00551 0.00530 -0.59554 D72 -1.77561 -0.00001 0.00000 0.00310 0.00202 -1.77359 D73 -0.02403 0.00000 0.00000 0.02528 0.02500 0.00098 D74 2.70960 0.00000 0.00000 0.01484 0.01541 2.72501 D75 -1.14911 -0.00003 0.00000 0.02121 0.02170 -1.12741 D76 1.01512 -0.00003 0.00000 0.01868 0.01585 1.03097 D77 3.02825 -0.00003 0.00000 0.01632 0.01555 3.04381 D78 0.57710 -0.00002 0.00000 0.02970 0.03012 0.60722 D79 2.74133 -0.00002 0.00000 0.02717 0.02427 2.76560 D80 -1.52873 -0.00002 0.00000 0.02480 0.02397 -1.50475 D81 -2.95413 -0.00002 0.00000 0.01746 0.01858 -2.93555 D82 -0.78991 -0.00002 0.00000 0.01493 0.01273 -0.77717 D83 1.22323 -0.00002 0.00000 0.01256 0.01244 1.23566 D84 0.36173 -0.00001 0.00000 -0.13099 -0.12818 0.23355 D85 2.38591 0.00001 0.00000 -0.12331 -0.12053 2.26538 D86 -1.83751 0.00003 0.00000 -0.11565 -0.11193 -1.94945 D87 -0.00349 0.00001 0.00000 -0.04825 -0.04815 -0.05164 D88 -2.17021 0.00004 0.00000 -0.04132 -0.04049 -2.21070 D89 2.08393 0.00003 0.00000 -0.04342 -0.04317 2.04075 D90 2.16386 -0.00005 0.00000 -0.07495 -0.07620 2.08766 D91 -0.00286 -0.00002 0.00000 -0.06801 -0.06853 -0.07139 D92 -2.03191 -0.00004 0.00000 -0.07012 -0.07121 -2.10313 D93 -2.09132 -0.00001 0.00000 -0.06261 -0.06274 -2.15406 D94 2.02514 0.00002 0.00000 -0.05567 -0.05507 1.97007 D95 -0.00391 0.00001 0.00000 -0.05778 -0.05775 -0.06166 D96 -0.36767 0.00000 0.00000 -0.10763 -0.10955 -0.47722 D97 1.83134 -0.00001 0.00000 -0.11371 -0.11733 1.71401 D98 -2.39172 -0.00001 0.00000 -0.10854 -0.11139 -2.50311 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.277873 0.001800 NO RMS Displacement 0.059926 0.001200 NO Predicted change in Energy=-1.563872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.054938 -0.043286 0.318001 2 6 0 0.258078 0.737672 -0.982387 3 1 0 -0.072924 1.429651 -1.759705 4 6 0 0.267601 -0.670151 -1.069921 5 1 0 -0.106476 -1.263263 -1.906760 6 6 0 1.414281 -1.154560 -0.264794 7 6 0 1.373552 1.122148 -0.084269 8 8 0 1.895838 -2.250105 -0.019982 9 8 0 1.801323 2.180214 0.351080 10 6 0 -1.345521 -1.389158 0.183238 11 6 0 -2.310039 -0.780082 -0.614677 12 6 0 -2.365918 0.617211 -0.624401 13 6 0 -1.476685 1.319519 0.181664 14 1 0 -1.140008 -2.468616 0.089029 15 1 0 -2.883514 -1.366586 -1.346735 16 1 0 -2.975066 1.143247 -1.373061 17 1 0 -1.378248 2.411178 0.074459 18 6 0 -0.955138 -0.764822 1.487995 19 1 0 0.097303 -1.062625 1.743696 20 1 0 -1.622332 -1.194722 2.286653 21 6 0 -1.067425 0.752499 1.496064 22 1 0 -0.095236 1.208462 1.827313 23 1 0 -1.837940 1.067093 2.254301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.351512 0.000000 3 H 3.318765 1.092072 0.000000 4 C 2.348161 1.410574 2.236276 0.000000 5 H 3.333109 2.234078 2.697135 1.091795 0.000000 6 C 1.408907 2.330727 3.335369 1.482483 2.240663 7 C 1.408667 1.482808 2.234712 2.325290 3.346960 8 O 2.238212 3.540521 4.521423 2.499956 2.922850 9 O 2.238162 2.498133 2.920883 3.534986 4.538179 10 C 3.659597 2.907510 3.652426 2.165535 2.432935 11 C 4.523911 3.005663 3.346445 2.619839 2.599737 12 C 4.568188 2.651041 2.684548 2.964998 3.207134 13 C 3.787900 2.168632 2.398247 2.927078 3.593015 14 H 4.017752 3.658259 4.444432 2.561055 2.550341 15 H 5.376874 3.798717 3.986089 3.239008 2.834827 16 H 5.437692 3.281819 2.941760 3.727627 3.782187 17 H 4.227348 2.568094 2.455896 3.676005 4.363960 18 C 3.309087 3.135629 4.017657 2.836721 3.534549 19 H 2.627545 3.270848 4.302817 2.845958 3.661641 20 H 4.327090 4.237535 5.065670 3.887622 4.459510 21 C 3.430780 2.810675 3.470965 3.223431 4.070127 22 H 2.910007 2.870694 3.593900 3.472003 4.478041 23 H 4.487394 3.870137 4.399884 4.301369 5.073753 6 7 8 9 10 6 C 0.000000 7 C 2.284217 0.000000 8 O 1.221495 3.413064 0.000000 9 O 3.413183 1.221483 4.446836 0.000000 10 C 2.805757 3.711007 3.359900 4.761430 0.000000 11 C 3.759416 4.179551 4.494889 5.157454 1.392098 12 C 4.190274 3.811869 5.171981 4.556363 2.391445 13 C 3.831198 2.869413 4.914955 3.393352 2.711852 14 H 2.894188 4.386525 3.045651 5.507424 1.102878 15 H 4.436958 5.090209 5.038163 6.116377 2.169505 16 H 5.076864 4.535627 6.088626 5.182843 3.389773 17 H 4.541783 3.042893 5.697027 3.199928 3.802034 18 C 2.972930 3.384593 3.550791 4.190930 1.498194 19 H 2.403522 3.121458 2.784851 3.919065 2.150208 20 H 3.966423 4.468162 4.337270 5.182475 2.130442 21 C 3.591150 2.931290 4.482739 3.402804 2.527360 22 H 3.498489 2.412246 4.397563 2.592393 3.318709 23 H 4.675311 3.973113 5.487920 4.255059 3.250377 11 12 13 14 15 11 C 0.000000 12 C 1.398443 0.000000 13 C 2.395196 1.390580 0.000000 14 H 2.171479 3.396199 3.804195 0.000000 15 H 1.099441 2.173734 3.395634 2.513107 0.000000 16 H 2.171774 1.099212 2.166423 4.307053 2.511640 17 H 3.395185 2.163843 1.101318 4.885628 4.307797 18 C 2.501443 2.891805 2.514556 2.212283 3.480869 19 H 3.381871 3.807518 3.254534 2.499135 4.304466 20 H 3.010412 3.508597 3.282316 2.585535 3.849887 21 C 2.889311 2.490132 1.488842 3.515764 3.983743 22 H 3.850061 3.393594 2.151487 4.199296 4.947722 23 H 3.444702 2.961095 2.118974 4.204373 4.470289 16 17 18 19 20 16 H 0.000000 17 H 2.500558 0.000000 18 C 3.988293 3.502011 0.000000 19 H 4.900969 4.126852 1.123255 0.000000 20 H 4.548570 4.237439 1.125973 1.808147 0.000000 21 C 3.467514 2.206533 1.521492 2.170850 2.173620 22 H 4.305818 2.482970 2.179087 2.280767 2.884148 23 H 3.802185 2.601845 2.173127 2.922599 2.272299 21 22 23 21 C 0.000000 22 H 1.123735 0.000000 23 H 1.125872 1.799812 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 8 0 -2.088879 -0.082159 0.253221 2 6 0 -0.263729 -0.668668 -1.108558 3 1 0 0.092952 -1.270337 -1.947244 4 6 0 -0.324880 0.739770 -1.060780 5 1 0 0.027700 1.423686 -1.835351 6 6 0 -1.489086 1.102536 -0.217701 7 6 0 -1.364907 -1.177980 -0.256074 8 8 0 -2.010698 2.151236 0.128994 9 8 0 -1.753818 -2.287834 0.074067 10 6 0 1.259956 1.393603 0.262222 11 6 0 2.246694 0.899490 -0.586385 12 6 0 2.353846 -0.487450 -0.729770 13 6 0 1.490486 -1.295830 0.001560 14 1 0 1.015007 2.468900 0.271066 15 1 0 2.798715 1.574056 -1.256463 16 1 0 2.982375 -0.916654 -1.522867 17 1 0 1.432265 -2.375028 -0.210201 18 6 0 0.891928 0.633139 1.499492 19 1 0 -0.170900 0.866436 1.778185 20 1 0 1.542379 1.008485 2.338446 21 6 0 1.059845 -0.872845 1.362547 22 1 0 0.104842 -1.393652 1.644520 23 1 0 1.840908 -1.230412 2.090334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214309 0.8800528 0.6732169 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 470.5679041916 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 -0.029496 -0.000368 -0.026715 Ang= -4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498317859082E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 8 0.004082069 -0.000161103 0.004156398 2 6 -0.003723703 -0.000040953 -0.003887600 3 1 -0.001064418 -0.000115610 -0.000987006 4 6 -0.003615576 -0.000020147 -0.002853296 5 1 -0.000221205 -0.000127474 -0.000937921 6 6 0.002369851 -0.001468508 0.001739958 7 6 0.002784442 0.002120461 0.001579610 8 8 -0.000636574 0.002655183 -0.000003639 9 8 0.000464355 -0.002209436 -0.000361055 10 6 0.001429053 0.000789034 0.006713436 11 6 -0.000068076 0.002505151 -0.001608688 12 6 -0.002073537 -0.002955626 -0.002953805 13 6 0.001481915 0.001242298 0.002623037 14 1 0.000099306 0.000518394 0.000194364 15 1 -0.000610425 0.000202371 0.000145752 16 1 -0.000962340 -0.000161057 0.000009380 17 1 0.000830035 0.000748478 0.000126206 18 6 -0.000551523 -0.002223260 -0.005159921 19 1 0.000010263 -0.001020305 0.001529573 20 1 0.000556934 0.000207569 -0.000878943 21 6 -0.000467994 -0.000317385 0.000235184 22 1 0.000076295 0.000071918 0.000537418 23 1 -0.000189148 -0.000239995 0.000041557 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713436 RMS 0.001920723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608053 RMS 0.000940358 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 46 47 53 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07362 0.00109 0.00215 0.00488 0.00561 Eigenvalues --- 0.00967 0.01089 0.01338 0.01580 0.02259 Eigenvalues --- 0.02339 0.02631 0.02837 0.02906 0.03363 Eigenvalues --- 0.03488 0.03567 0.03710 0.04676 0.05075 Eigenvalues --- 0.05330 0.06473 0.06725 0.06795 0.07202 Eigenvalues --- 0.07377 0.07463 0.08111 0.08562 0.09645 Eigenvalues --- 0.10041 0.10962 0.12289 0.14468 0.15650 Eigenvalues --- 0.16127 0.18269 0.18901 0.19274 0.21593 Eigenvalues --- 0.27468 0.28408 0.29863 0.31509 0.33340 Eigenvalues --- 0.33625 0.35371 0.35859 0.35896 0.36140 Eigenvalues --- 0.36323 0.36769 0.36957 0.37127 0.38846 Eigenvalues --- 0.39181 0.47734 0.48357 0.55451 0.56795 Eigenvalues --- 0.65141 1.01794 1.033791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51513 0.50219 0.17183 0.15009 -0.14676 D71 D55 R17 D78 D54 1 0.13852 -0.13522 0.13391 -0.13390 -0.13270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03971 -0.00103 -0.00043 -0.07362 2 R2 0.04343 -0.00128 -0.00072 0.00109 3 R3 -0.00290 -0.00505 0.00013 0.00215 4 R4 0.02928 -0.10609 0.00025 0.00488 5 R5 0.01317 -0.01745 0.00032 0.00561 6 R6 -0.34165 0.50219 -0.00047 0.00967 7 R7 -0.00282 -0.00559 0.00031 0.01089 8 R8 0.00867 -0.02178 -0.00111 0.01338 9 R9 -0.38817 0.51513 0.00043 0.01580 10 R10 -0.00020 -0.00446 0.00038 0.02259 11 R11 -0.00560 -0.00298 -0.00033 0.02339 12 R12 0.26584 0.03828 -0.00015 0.02631 13 R13 0.28001 0.03302 0.00011 0.02837 14 R14 0.04326 -0.08934 -0.00011 0.02906 15 R15 -0.00599 -0.00235 -0.00009 0.03363 16 R16 0.01251 -0.02136 0.00026 0.03488 17 R17 -0.22965 0.13391 0.00077 0.03567 18 R18 -0.00731 0.00563 -0.00030 0.03710 19 R19 0.04940 -0.09233 -0.00054 0.04676 20 R20 -0.00725 0.00758 0.00009 0.05075 21 R21 -0.00559 0.00301 0.00040 0.05330 22 R22 0.01644 0.01539 -0.00071 0.06473 23 R23 -0.01396 0.00432 -0.00023 0.06725 24 R24 -0.01156 0.00964 -0.00002 0.06795 25 R25 -0.15095 0.06370 -0.00048 0.07202 26 R26 -0.01675 0.01033 -0.00039 0.07377 27 R27 -0.01153 0.01927 -0.00047 0.07463 28 A1 0.04786 -0.01021 -0.00035 0.08111 29 A2 0.02145 0.05203 -0.00039 0.08562 30 A3 -0.10457 0.01145 0.00029 0.09645 31 A4 0.01574 -0.09738 0.00047 0.10041 32 A5 0.01479 0.02009 -0.00033 0.10962 33 A6 0.03724 -0.01101 -0.00043 0.12289 34 A7 0.07081 -0.04618 -0.00094 0.14468 35 A8 0.01629 0.04831 0.00016 0.15650 36 A9 0.02511 0.01698 0.00085 0.16127 37 A10 0.01344 -0.00062 -0.00107 0.18269 38 A11 -0.10474 0.00157 0.00086 0.18901 39 A12 0.02974 -0.09273 0.00034 0.19274 40 A13 0.07698 -0.03701 0.00352 0.21593 41 A14 -0.04578 -0.01152 -0.00003 0.27468 42 A15 0.05849 -0.00723 -0.00529 0.28408 43 A16 -0.01232 0.01886 -0.00406 0.29863 44 A17 -0.04077 -0.01605 -0.00548 0.31509 45 A18 0.05094 -0.00475 0.00206 0.33340 46 A19 -0.00995 0.02079 0.00342 0.33625 47 A20 -0.06311 0.06035 -0.00066 0.35371 48 A21 -0.06328 0.05075 -0.00020 0.35859 49 A22 0.04032 -0.06884 0.00025 0.35896 50 A23 0.03078 -0.01721 -0.00181 0.36140 51 A24 0.02510 -0.05331 -0.00088 0.36323 52 A25 0.04523 0.02224 0.00173 0.36769 53 A26 -0.11667 0.03185 0.00196 0.36957 54 A27 0.03329 0.00104 -0.00036 0.37127 55 A28 0.03881 0.03008 0.00017 0.38846 56 A29 -0.01485 0.00085 0.00100 0.39181 57 A30 -0.02103 -0.03080 -0.00373 0.47734 58 A31 0.04347 0.01591 0.00015 0.48357 59 A32 -0.02357 -0.02588 0.00152 0.55451 60 A33 -0.01716 0.00510 0.00013 0.56795 61 A34 0.02044 -0.06365 0.00273 0.65141 62 A35 0.06427 -0.04718 -0.00041 1.01794 63 A36 0.01330 -0.05231 -0.00288 1.03379 64 A37 0.04443 0.02584 0.000001000.00000 65 A38 -0.11846 0.03031 0.000001000.00000 66 A39 0.03390 0.01014 0.000001000.00000 67 A40 0.00441 0.00991 0.000001000.00000 68 A41 -0.00841 -0.01940 0.000001000.00000 69 A42 0.03201 0.01760 0.000001000.00000 70 A43 0.00843 -0.01092 0.000001000.00000 71 A44 -0.03671 0.00182 0.000001000.00000 72 A45 -0.00027 -0.00098 0.000001000.00000 73 A46 -0.08317 0.03784 0.000001000.00000 74 A47 0.02374 0.01869 0.000001000.00000 75 A48 0.00170 0.00358 0.000001000.00000 76 A49 0.00182 -0.01850 0.000001000.00000 77 A50 -0.02749 0.00698 0.000001000.00000 78 A51 -0.00085 -0.01149 0.000001000.00000 79 A52 0.00043 -0.00129 0.000001000.00000 80 A53 -0.08475 0.03982 0.000001000.00000 81 D1 -0.14079 0.04695 0.000001000.00000 82 D2 -0.08089 0.06289 0.000001000.00000 83 D3 0.14734 -0.05335 0.000001000.00000 84 D4 0.08419 -0.05149 0.000001000.00000 85 D5 0.00433 0.01494 0.000001000.00000 86 D6 -0.15580 0.15009 0.000001000.00000 87 D7 -0.05402 0.11513 0.000001000.00000 88 D8 0.16870 -0.14676 0.000001000.00000 89 D9 0.00857 -0.01160 0.000001000.00000 90 D10 0.11035 -0.04656 0.000001000.00000 91 D11 0.06554 -0.09847 0.000001000.00000 92 D12 -0.09459 0.03668 0.000001000.00000 93 D13 0.00719 0.00172 0.000001000.00000 94 D14 0.01262 -0.12327 0.000001000.00000 95 D15 0.09235 -0.12571 0.000001000.00000 96 D16 -0.09672 0.04025 0.000001000.00000 97 D17 -0.01699 0.03782 0.000001000.00000 98 D18 -0.02041 0.01586 0.000001000.00000 99 D19 0.05932 0.01343 0.000001000.00000 100 D20 0.09030 0.01302 0.000001000.00000 101 D21 0.03014 0.00743 0.000001000.00000 102 D22 -0.02451 0.02150 0.000001000.00000 103 D23 0.05348 -0.00311 0.000001000.00000 104 D24 -0.00668 -0.00869 0.000001000.00000 105 D25 -0.06133 0.00538 0.000001000.00000 106 D26 -0.00725 -0.00133 0.000001000.00000 107 D27 -0.06741 -0.00692 0.000001000.00000 108 D28 -0.12206 0.00715 0.000001000.00000 109 D29 0.08010 -0.02126 0.000001000.00000 110 D30 0.00400 -0.04129 0.000001000.00000 111 D31 -0.03076 0.12023 0.000001000.00000 112 D32 -0.10686 0.10020 0.000001000.00000 113 D33 0.02811 -0.01089 0.000001000.00000 114 D34 -0.04800 -0.03091 0.000001000.00000 115 D35 -0.07246 0.00349 0.000001000.00000 116 D36 -0.01497 0.01115 0.000001000.00000 117 D37 0.03437 -0.00566 0.000001000.00000 118 D38 -0.10494 -0.01192 0.000001000.00000 119 D39 -0.04745 -0.00426 0.000001000.00000 120 D40 0.00190 -0.02107 0.000001000.00000 121 D41 -0.01174 0.00743 0.000001000.00000 122 D42 0.04575 0.01508 0.000001000.00000 123 D43 0.09509 -0.00173 0.000001000.00000 124 D44 -0.02672 0.00148 0.000001000.00000 125 D45 0.05351 0.02267 0.000001000.00000 126 D46 0.04383 0.00038 0.000001000.00000 127 D47 -0.04031 0.00297 0.000001000.00000 128 D48 0.04771 0.00668 0.000001000.00000 129 D49 -0.07557 0.00542 0.000001000.00000 130 D50 0.04364 -0.03492 0.000001000.00000 131 D51 0.05891 -0.03744 0.000001000.00000 132 D52 -0.02365 0.02373 0.000001000.00000 133 D53 -0.00837 0.02121 0.000001000.00000 134 D54 0.07714 -0.13270 0.000001000.00000 135 D55 0.09242 -0.13522 0.000001000.00000 136 D56 -0.01552 0.00098 0.000001000.00000 137 D57 -0.02322 0.01930 0.000001000.00000 138 D58 -0.03746 0.02298 0.000001000.00000 139 D59 -0.04798 0.10629 0.000001000.00000 140 D60 -0.05568 0.12461 0.000001000.00000 141 D61 -0.06993 0.12829 0.000001000.00000 142 D62 0.04325 -0.04717 0.000001000.00000 143 D63 0.03555 -0.02885 0.000001000.00000 144 D64 0.02130 -0.02517 0.000001000.00000 145 D65 0.00217 0.00043 0.000001000.00000 146 D66 0.01774 -0.02954 0.000001000.00000 147 D67 -0.01377 -0.00060 0.000001000.00000 148 D68 0.00181 -0.03057 0.000001000.00000 149 D69 -0.07238 0.04524 0.000001000.00000 150 D70 0.02350 -0.04370 0.000001000.00000 151 D71 -0.07757 0.13852 0.000001000.00000 152 D72 -0.08732 0.07854 0.000001000.00000 153 D73 0.00856 -0.01039 0.000001000.00000 154 D74 -0.09251 0.17183 0.000001000.00000 155 D75 0.06081 -0.03496 0.000001000.00000 156 D76 0.04336 -0.00953 0.000001000.00000 157 D77 0.04577 -0.01943 0.000001000.00000 158 D78 0.06331 -0.13390 0.000001000.00000 159 D79 0.04586 -0.10847 0.000001000.00000 160 D80 0.04826 -0.11838 0.000001000.00000 161 D81 -0.02943 0.04456 0.000001000.00000 162 D82 -0.04687 0.07000 0.000001000.00000 163 D83 -0.04447 0.06009 0.000001000.00000 164 D84 -0.05421 0.06171 0.000001000.00000 165 D85 -0.05725 0.03801 0.000001000.00000 166 D86 -0.07260 0.03163 0.000001000.00000 167 D87 0.00185 0.00378 0.000001000.00000 168 D88 0.00333 -0.01977 0.000001000.00000 169 D89 0.01911 -0.01553 0.000001000.00000 170 D90 0.00257 0.03025 0.000001000.00000 171 D91 0.00404 0.00670 0.000001000.00000 172 D92 0.01982 0.01094 0.000001000.00000 173 D93 -0.00856 0.01755 0.000001000.00000 174 D94 -0.00709 -0.00599 0.000001000.00000 175 D95 0.00869 -0.00175 0.000001000.00000 176 D96 0.06541 -0.05748 0.000001000.00000 177 D97 0.07747 -0.02607 0.000001000.00000 178 D98 0.06217 -0.03678 0.000001000.00000 RFO step: Lambda0=2.537649125D-06 Lambda=-9.43222253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03251864 RMS(Int)= 0.00082910 Iteration 2 RMS(Cart)= 0.00081860 RMS(Int)= 0.00035128 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00035128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 0.00161 0.00000 0.00152 0.00199 2.66444 R2 2.66199 0.00156 0.00000 0.00183 0.00214 2.66413 R3 2.06372 0.00095 0.00000 0.00145 0.00145 2.06517 R4 2.66560 -0.00030 0.00000 -0.00093 -0.00123 2.66437 R5 2.80210 0.00561 0.00000 0.01309 0.01303 2.81514 R6 4.09812 0.00004 0.00000 0.00651 0.00624 4.10436 R7 2.06319 0.00086 0.00000 0.00165 0.00165 2.06484 R8 2.80149 0.00471 0.00000 0.01177 0.01184 2.81333 R9 4.09227 0.00073 0.00000 0.01122 0.01078 4.10304 R10 2.30829 -0.00203 0.00000 -0.00198 -0.00155 2.30674 R11 2.30827 -0.00208 0.00000 -0.00193 -0.00143 2.30684 R12 5.26261 -0.00071 0.00000 -0.08801 -0.08779 5.17481 R13 4.89891 0.00076 0.00000 0.10286 0.10271 5.00162 R14 2.63068 0.00245 0.00000 0.00425 0.00437 2.63506 R15 2.08414 -0.00051 0.00000 -0.00119 -0.00119 2.08294 R16 2.83118 -0.00405 0.00000 -0.01642 -0.01664 2.81454 R17 2.64267 -0.00172 0.00000 -0.00383 -0.00352 2.63915 R18 2.07764 0.00011 0.00000 0.00012 0.00012 2.07777 R19 2.62782 0.00365 0.00000 0.00748 0.00765 2.63547 R20 2.07721 0.00045 0.00000 0.00055 0.00055 2.07776 R21 2.08119 0.00080 0.00000 0.00187 0.00187 2.08306 R22 2.81350 0.00036 0.00000 0.00154 0.00152 2.81503 R23 2.12264 0.00044 0.00000 0.00128 0.00135 2.12400 R24 2.12778 -0.00103 0.00000 -0.00062 -0.00062 2.12716 R25 2.87520 0.00021 0.00000 0.00158 0.00110 2.87630 R26 2.12355 0.00083 0.00000 0.00093 0.00068 2.12423 R27 2.12759 0.00009 0.00000 0.00081 0.00081 2.12840 A1 1.89070 -0.00251 0.00000 -0.00824 -0.00825 1.88246 A2 2.20220 0.00013 0.00000 -0.00333 -0.00344 2.19876 A3 2.08844 0.00087 0.00000 0.01118 0.01123 2.09966 A4 1.54039 0.00000 0.00000 0.01369 0.01421 1.55460 A5 1.86637 -0.00092 0.00000 -0.00110 -0.00098 1.86539 A6 1.88230 0.00009 0.00000 -0.00263 -0.00322 1.87908 A7 1.77939 -0.00011 0.00000 -0.02592 -0.02620 1.75320 A8 2.19868 -0.00003 0.00000 -0.00026 -0.00031 2.19838 A9 1.87301 -0.00060 0.00000 -0.00474 -0.00459 1.86842 A10 1.86548 -0.00012 0.00000 0.00510 0.00470 1.87017 A11 2.09876 0.00059 0.00000 0.00401 0.00407 2.10283 A12 1.57875 0.00052 0.00000 -0.00578 -0.00545 1.57330 A13 1.72481 -0.00032 0.00000 0.00403 0.00373 1.72854 A14 1.89509 0.00211 0.00000 0.00872 0.00842 1.90351 A15 2.03225 -0.00167 0.00000 -0.00655 -0.00638 2.02586 A16 2.35583 -0.00043 0.00000 -0.00218 -0.00204 2.35379 A17 1.89898 0.00192 0.00000 0.00606 0.00576 1.90475 A18 2.03249 -0.00211 0.00000 -0.00804 -0.00726 2.02524 A19 2.35170 0.00019 0.00000 0.00199 0.00150 2.35320 A20 1.03547 0.00020 0.00000 0.03995 0.03964 1.07511 A21 1.18322 -0.00006 0.00000 -0.03401 -0.03454 1.14868 A22 1.60996 -0.00049 0.00000 0.00192 0.00225 1.61221 A23 1.70796 0.00001 0.00000 -0.00383 -0.00377 1.70419 A24 1.74315 0.00060 0.00000 0.00023 -0.00032 1.74284 A25 2.10410 0.00001 0.00000 -0.00087 -0.00079 2.10331 A26 2.09137 0.00046 0.00000 0.00115 0.00117 2.09254 A27 2.01941 -0.00051 0.00000 0.00034 0.00029 2.01970 A28 2.05877 0.00053 0.00000 0.00306 0.00283 2.06160 A29 2.10556 0.00022 0.00000 0.00226 0.00230 2.10786 A30 2.10313 -0.00067 0.00000 -0.00214 -0.00214 2.10099 A31 2.06582 -0.00109 0.00000 -0.00420 -0.00435 2.06146 A32 2.10023 0.00009 0.00000 0.00085 0.00084 2.10107 A33 2.10305 0.00104 0.00000 0.00558 0.00562 2.10867 A34 1.63573 -0.00005 0.00000 -0.00929 -0.00903 1.62670 A35 1.71348 -0.00010 0.00000 -0.00974 -0.00960 1.70388 A36 1.72319 0.00009 0.00000 0.01238 0.01183 1.73502 A37 2.09595 0.00033 0.00000 0.00593 0.00591 2.10186 A38 2.08884 -0.00043 0.00000 -0.00140 -0.00140 2.08744 A39 2.02514 0.00013 0.00000 -0.00170 -0.00162 2.02352 A40 1.90912 0.00094 0.00000 0.01391 0.01384 1.92296 A41 1.87991 -0.00061 0.00000 -0.00711 -0.00735 1.87257 A42 1.98337 0.00042 0.00000 -0.00032 -0.00025 1.98313 A43 1.86763 -0.00029 0.00000 -0.01166 -0.01112 1.85652 A44 1.90958 -0.00071 0.00000 0.00921 0.00842 1.91799 A45 1.91056 0.00021 0.00000 -0.00510 -0.00477 1.90579 A46 2.18217 -0.00008 0.00000 0.00478 0.00339 2.18556 A47 1.97731 0.00002 0.00000 0.00210 0.00199 1.97930 A48 1.92146 0.00052 0.00000 0.00221 0.00266 1.92411 A49 1.87551 -0.00028 0.00000 -0.00258 -0.00270 1.87281 A50 1.92022 -0.00057 0.00000 0.00267 0.00173 1.92196 A51 1.91000 0.00018 0.00000 -0.00475 -0.00433 1.90566 A52 1.85478 0.00015 0.00000 0.00002 0.00034 1.85512 A53 2.23593 0.00014 0.00000 -0.02378 -0.02454 2.21139 D1 -0.00496 -0.00035 0.00000 -0.01351 -0.01328 -0.01824 D2 3.13117 -0.00023 0.00000 -0.01440 -0.01401 3.11716 D3 -0.01541 0.00029 0.00000 0.02376 0.02360 0.00819 D4 3.12924 0.00003 0.00000 0.02110 0.02068 -3.13326 D5 -0.06298 0.00023 0.00000 0.03424 0.03417 -0.02882 D6 2.58025 0.00030 0.00000 0.03317 0.03347 2.61373 D7 -1.86647 -0.00035 0.00000 0.03787 0.03771 -1.82875 D8 -2.67591 -0.00013 0.00000 0.01761 0.01730 -2.65861 D9 -0.03267 -0.00005 0.00000 0.01655 0.01661 -0.01606 D10 1.80379 -0.00070 0.00000 0.02124 0.02085 1.82464 D11 1.70498 0.00037 0.00000 0.04869 0.04876 1.75374 D12 -1.93497 0.00045 0.00000 0.04762 0.04807 -1.88690 D13 -0.09850 -0.00021 0.00000 0.05232 0.05231 -0.04619 D14 -2.62337 -0.00020 0.00000 -0.03549 -0.03587 -2.65925 D15 0.51436 0.00012 0.00000 -0.03216 -0.03219 0.48217 D16 0.03061 -0.00009 0.00000 -0.02506 -0.02516 0.00544 D17 -3.11485 0.00024 0.00000 -0.02173 -0.02148 -3.13633 D18 2.00414 -0.00037 0.00000 -0.03929 -0.03983 1.96431 D19 -1.14131 -0.00004 0.00000 -0.03596 -0.03615 -1.17746 D20 1.28163 -0.00023 0.00000 -0.04812 -0.04799 1.23363 D21 -0.83240 -0.00054 0.00000 -0.05068 -0.05075 -0.88315 D22 -2.89321 -0.00066 0.00000 -0.04950 -0.04948 -2.94269 D23 -0.94601 -0.00039 0.00000 -0.04925 -0.04910 -0.99510 D24 -3.06004 -0.00070 0.00000 -0.05181 -0.05185 -3.11188 D25 1.16233 -0.00083 0.00000 -0.05063 -0.05058 1.11176 D26 -2.90763 0.00065 0.00000 -0.03579 -0.03577 -2.94340 D27 1.26152 0.00034 0.00000 -0.03836 -0.03852 1.22301 D28 -0.79929 0.00021 0.00000 -0.03718 -0.03725 -0.83654 D29 0.02428 0.00030 0.00000 -0.00234 -0.00254 0.02174 D30 -3.11039 0.00016 0.00000 -0.00121 -0.00162 -3.11201 D31 2.70158 0.00019 0.00000 -0.00458 -0.00449 2.69709 D32 -0.43309 0.00005 0.00000 -0.00345 -0.00357 -0.43666 D33 -1.91078 0.00073 0.00000 -0.00810 -0.00779 -1.91857 D34 1.23773 0.00059 0.00000 -0.00697 -0.00686 1.23087 D35 1.11934 0.00041 0.00000 -0.04303 -0.04319 1.07615 D36 -3.04737 0.00033 0.00000 -0.04406 -0.04407 -3.09144 D37 -0.98905 -0.00004 0.00000 -0.04468 -0.04486 -1.03390 D38 -1.11554 0.00026 0.00000 -0.04175 -0.04187 -1.15741 D39 1.00094 0.00019 0.00000 -0.04278 -0.04275 0.95819 D40 3.05926 -0.00019 0.00000 -0.04340 -0.04354 3.01572 D41 3.06043 -0.00040 0.00000 -0.04516 -0.04537 3.01506 D42 -1.10628 -0.00048 0.00000 -0.04619 -0.04625 -1.15252 D43 0.95204 -0.00085 0.00000 -0.04681 -0.04703 0.90501 D44 1.47000 0.00072 0.00000 0.02618 0.02652 1.49652 D45 -1.67892 0.00089 0.00000 0.02503 0.02559 -1.65333 D46 -1.63055 -0.00017 0.00000 0.05978 0.06017 -1.57038 D47 1.51512 -0.00052 0.00000 0.05624 0.05628 1.57140 D48 1.03430 -0.00011 0.00000 -0.08282 -0.08264 0.95167 D49 -0.76352 0.00004 0.00000 -0.06191 -0.06133 -0.82484 D50 -1.19447 -0.00033 0.00000 -0.00588 -0.00541 -1.19988 D51 1.75847 0.00005 0.00000 0.01276 0.01306 1.77152 D52 -2.94832 -0.00005 0.00000 -0.00244 -0.00224 -2.95056 D53 0.00461 0.00033 0.00000 0.01620 0.01622 0.02083 D54 0.59846 0.00015 0.00000 -0.00427 -0.00423 0.59423 D55 -2.73179 0.00053 0.00000 0.01437 0.01423 -2.71756 D56 -0.95722 -0.00026 0.00000 -0.03432 -0.03363 -0.99085 D57 -2.98124 -0.00008 0.00000 -0.02396 -0.02366 -3.00490 D58 1.18234 -0.00019 0.00000 -0.01226 -0.01233 1.17001 D59 -2.67415 -0.00017 0.00000 -0.03703 -0.03641 -2.71056 D60 1.58501 0.00002 0.00000 -0.02667 -0.02643 1.55858 D61 -0.53460 -0.00009 0.00000 -0.01497 -0.01510 -0.54970 D62 0.85371 -0.00007 0.00000 -0.03849 -0.03805 0.81566 D63 -1.17032 0.00011 0.00000 -0.02813 -0.02807 -1.19839 D64 2.99326 0.00000 0.00000 -0.01643 -0.01674 2.97652 D65 -0.02283 0.00026 0.00000 0.01671 0.01670 -0.00613 D66 2.94011 0.00062 0.00000 0.03128 0.03103 2.97114 D67 -2.97603 -0.00022 0.00000 -0.00240 -0.00219 -2.97822 D68 -0.01310 0.00014 0.00000 0.01217 0.01215 -0.00095 D69 1.18904 0.00013 0.00000 0.00309 0.00256 1.19160 D70 2.96362 0.00004 0.00000 -0.01283 -0.01312 2.95050 D71 -0.59554 0.00014 0.00000 -0.00554 -0.00558 -0.60112 D72 -1.77359 -0.00013 0.00000 -0.01100 -0.01133 -1.78492 D73 0.00098 -0.00021 0.00000 -0.02691 -0.02701 -0.02603 D74 2.72501 -0.00012 0.00000 -0.01963 -0.01948 2.70553 D75 -1.12741 0.00030 0.00000 -0.00933 -0.00913 -1.13654 D76 1.03097 -0.00003 0.00000 -0.00263 -0.00336 1.02761 D77 3.04381 0.00026 0.00000 -0.00289 -0.00307 3.04073 D78 0.60722 0.00019 0.00000 -0.01315 -0.01300 0.59422 D79 2.76560 -0.00014 0.00000 -0.00645 -0.00723 2.75837 D80 -1.50475 0.00015 0.00000 -0.00671 -0.00694 -1.51169 D81 -2.93555 0.00034 0.00000 -0.00438 -0.00404 -2.93959 D82 -0.77717 0.00000 0.00000 0.00232 0.00173 -0.77544 D83 1.23566 0.00030 0.00000 0.00206 0.00202 1.23768 D84 0.23355 0.00074 0.00000 0.07465 0.07557 0.30912 D85 2.26538 0.00035 0.00000 0.06710 0.06789 2.33326 D86 -1.94945 0.00005 0.00000 0.05939 0.06040 -1.88905 D87 -0.05164 -0.00010 0.00000 0.02198 0.02196 -0.02968 D88 -2.21070 -0.00036 0.00000 0.01554 0.01570 -2.19500 D89 2.04075 -0.00032 0.00000 0.01675 0.01681 2.05757 D90 2.08766 0.00089 0.00000 0.04663 0.04621 2.13388 D91 -0.07139 0.00062 0.00000 0.04019 0.03995 -0.03144 D92 -2.10313 0.00067 0.00000 0.04140 0.04106 -2.06206 D93 -2.15406 0.00024 0.00000 0.03494 0.03487 -2.11919 D94 1.97007 -0.00002 0.00000 0.02849 0.02861 1.99868 D95 -0.06166 0.00003 0.00000 0.02970 0.02972 -0.03194 D96 -0.47722 -0.00022 0.00000 0.05466 0.05415 -0.42307 D97 1.71401 -0.00023 0.00000 0.06081 0.05984 1.77385 D98 -2.50311 -0.00024 0.00000 0.05658 0.05580 -2.44732 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.145808 0.001800 NO RMS Displacement 0.032587 0.001200 NO Predicted change in Energy=-5.404596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.046696 0.005366 0.340788 2 6 0 0.251212 0.732305 -1.012480 3 1 0 -0.102389 1.398147 -1.803631 4 6 0 0.276338 -0.676410 -1.065110 5 1 0 -0.077783 -1.293905 -1.894097 6 6 0 1.420788 -1.124342 -0.224889 7 6 0 1.368032 1.151807 -0.120317 8 8 0 1.910302 -2.206404 0.057177 9 8 0 1.797357 2.223947 0.275125 10 6 0 -1.356922 -1.392711 0.173296 11 6 0 -2.313377 -0.764526 -0.623549 12 6 0 -2.362826 0.631156 -0.615810 13 6 0 -1.457622 1.316326 0.194212 14 1 0 -1.160149 -2.471893 0.065620 15 1 0 -2.899077 -1.337590 -1.356672 16 1 0 -2.987178 1.169523 -1.343304 17 1 0 -1.338080 2.407939 0.098435 18 6 0 -0.968687 -0.792099 1.479748 19 1 0 0.065170 -1.125862 1.767940 20 1 0 -1.665432 -1.208513 2.259636 21 6 0 -1.046553 0.727852 1.499498 22 1 0 -0.063065 1.161167 1.829015 23 1 0 -1.806307 1.049638 2.266168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362951 0.000000 3 H 3.340201 1.092840 0.000000 4 C 2.361257 1.409921 2.234420 0.000000 5 H 3.346076 2.234057 2.693684 1.092667 0.000000 6 C 1.409961 2.331382 3.342969 1.488751 2.249605 7 C 1.409798 1.489706 2.248637 2.329551 3.349356 8 O 2.234046 3.540163 4.528390 2.504046 2.931314 9 O 2.233514 2.504693 2.934656 3.538615 4.538386 10 C 3.683380 2.916822 3.642936 2.171238 2.433119 11 C 4.531326 2.994810 3.310319 2.628566 2.625340 12 C 4.555280 2.645898 2.666228 2.979393 3.249815 13 C 3.744375 2.171935 2.415518 2.926346 3.616392 14 H 4.061573 3.663485 4.426078 2.562382 2.529755 15 H 5.398664 3.785136 3.937701 3.256597 2.872356 16 H 5.434272 3.284475 2.930218 3.759707 3.851808 17 H 4.157860 2.562759 2.482835 3.670612 4.388870 18 C 3.320499 3.165938 4.040821 2.835449 3.525386 19 H 2.691261 3.349348 4.376622 2.876242 3.668677 20 H 4.351479 4.259935 5.074241 3.886842 4.447630 21 C 3.381240 2.827411 3.500201 3.209238 4.067248 22 H 2.828743 2.890811 3.640580 3.444973 4.459726 23 H 4.432068 3.883764 4.425840 4.291161 5.078168 6 7 8 9 10 6 C 0.000000 7 C 2.279160 0.000000 8 O 1.220673 3.406338 0.000000 9 O 3.406296 1.220728 4.437146 0.000000 10 C 2.818909 3.739807 3.369026 4.800006 0.000000 11 C 3.772583 4.180711 4.514628 5.161077 1.394412 12 C 4.189311 3.799460 5.173421 4.542893 2.393860 13 C 3.797071 2.847862 4.875584 3.380120 2.710988 14 H 2.926008 4.422383 3.081919 5.553525 1.102247 15 H 4.470754 5.092533 5.087625 6.115864 2.173035 16 H 5.093411 4.523701 6.110936 5.159738 3.394533 17 H 4.493651 2.991449 5.643212 3.145797 3.801434 18 C 2.953940 3.435002 3.508923 4.265988 1.489389 19 H 2.410201 3.232761 2.738393 4.055883 2.153241 20 H 3.962915 4.520752 4.316536 5.264121 2.117055 21 C 3.534388 2.938326 4.408304 3.438780 2.520304 22 H 3.412314 2.418269 4.286505 2.646742 3.307229 23 H 4.620140 3.972680 5.412452 4.281314 3.247634 11 12 13 14 15 11 C 0.000000 12 C 1.396579 0.000000 13 C 2.393949 1.394628 0.000000 14 H 2.172554 3.397012 3.802055 0.000000 15 H 1.099507 2.170806 3.395040 2.516631 0.000000 16 H 2.170853 1.099501 2.173717 4.310802 2.508696 17 H 3.396616 2.171914 1.102308 4.883185 4.310804 18 C 2.496560 2.891478 2.517364 2.204115 3.474082 19 H 3.392237 3.829431 3.280213 2.492208 4.312168 20 H 2.988263 3.484097 3.268635 2.581694 3.823118 21 C 2.887797 2.493283 1.489649 3.508173 3.981910 22 H 3.845422 3.398086 2.154402 4.184767 4.943213 23 H 3.449460 2.964901 2.117949 4.202512 4.474145 16 17 18 19 20 16 H 0.000000 17 H 2.516309 0.000000 18 C 3.986464 3.504957 0.000000 19 H 4.925999 4.152602 1.123971 0.000000 20 H 4.514781 4.225716 1.125646 1.800994 0.000000 21 C 3.470249 2.206957 1.522073 2.178128 2.170330 22 H 4.314408 2.484957 2.181144 2.291435 2.892819 23 H 3.799621 2.600632 2.170728 2.912637 2.262550 21 22 23 21 C 0.000000 22 H 1.124096 0.000000 23 H 1.126302 1.800677 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 8 0 -2.081384 -0.041714 0.271140 2 6 0 -0.276109 -0.686593 -1.110398 3 1 0 0.084222 -1.306761 -1.934930 4 6 0 -0.306756 0.722784 -1.085979 5 1 0 0.049012 1.386092 -1.878047 6 6 0 -1.457271 1.119657 -0.228549 7 6 0 -1.395693 -1.158584 -0.248435 8 8 0 -1.952648 2.182772 0.109731 9 8 0 -1.822602 -2.252402 0.085464 10 6 0 1.317264 1.376448 0.198372 11 6 0 2.280309 0.796499 -0.626605 12 6 0 2.335453 -0.597313 -0.695005 13 6 0 1.428987 -1.329265 0.071517 14 1 0 1.116604 2.459146 0.148886 15 1 0 2.867349 1.411080 -1.324165 16 1 0 2.965683 -1.092649 -1.447571 17 1 0 1.314417 -2.414446 -0.084491 18 6 0 0.924898 0.703726 1.467928 19 1 0 -0.111766 1.017250 1.768498 20 1 0 1.615973 1.079477 2.273101 21 6 0 1.008908 -0.814719 1.404869 22 1 0 0.025555 -1.269185 1.704984 23 1 0 1.766092 -1.175089 2.156774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211498 0.8792997 0.6743442 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 470.4663549650 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.015564 0.000559 0.013533 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503480526188E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000856134 -0.000029660 -0.000502563 2 6 0.000714109 0.000069199 0.000182046 3 1 -0.000129059 -0.000077811 0.000214481 4 6 0.000670492 0.000062623 0.000374150 5 1 0.000150063 -0.000038311 0.000157586 6 6 0.000088729 -0.000022541 -0.000122925 7 6 -0.000276997 0.000297257 -0.000202943 8 8 -0.000442775 0.000351348 0.000005816 9 8 -0.000040403 -0.000273812 -0.000352400 10 6 -0.000241026 -0.000129743 -0.000598274 11 6 0.000199436 -0.000339861 0.000270025 12 6 0.000335113 0.000578944 0.000287596 13 6 -0.000247967 -0.000111598 -0.000102031 14 1 -0.000008399 -0.000073054 -0.000198824 15 1 -0.000005928 -0.000059255 0.000037359 16 1 0.000141834 0.000029195 -0.000028151 17 1 0.000062037 -0.000127942 0.000065266 18 6 0.000154293 0.000268621 0.000163422 19 1 0.000017207 -0.000206859 0.000209907 20 1 -0.000109434 -0.000018067 0.000288303 21 6 -0.000146148 0.000046306 -0.000153025 22 1 -0.000088110 -0.000161500 0.000029122 23 1 0.000059067 -0.000033479 -0.000023942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856134 RMS 0.000262627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900175 RMS 0.000151111 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 35 37 39 40 46 47 48 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07407 0.00033 0.00242 0.00511 0.00631 Eigenvalues --- 0.00932 0.01137 0.01325 0.01572 0.02246 Eigenvalues --- 0.02354 0.02604 0.02784 0.02931 0.03349 Eigenvalues --- 0.03488 0.03533 0.03687 0.04688 0.05082 Eigenvalues --- 0.05291 0.06142 0.06724 0.06820 0.07067 Eigenvalues --- 0.07363 0.07436 0.08025 0.08403 0.09628 Eigenvalues --- 0.09931 0.10942 0.12231 0.14501 0.15712 Eigenvalues --- 0.16169 0.18486 0.18912 0.19194 0.21652 Eigenvalues --- 0.27480 0.28528 0.29968 0.31745 0.33336 Eigenvalues --- 0.33775 0.35382 0.35861 0.35896 0.36151 Eigenvalues --- 0.36330 0.36813 0.36985 0.37172 0.38918 Eigenvalues --- 0.39285 0.47798 0.48635 0.55480 0.56771 Eigenvalues --- 0.65176 1.01884 1.034881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51378 0.50402 0.17140 0.14925 -0.14473 D71 D55 D78 R17 D54 1 0.13878 -0.13696 -0.13515 0.13366 -0.13284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04091 -0.00151 0.00024 -0.07407 2 R2 0.04295 -0.00189 0.00047 0.00033 3 R3 -0.00311 -0.00512 0.00011 0.00242 4 R4 0.02853 -0.10565 0.00005 0.00511 5 R5 0.00923 -0.01736 -0.00010 0.00631 6 R6 -0.34667 0.50402 0.00001 0.00932 7 R7 -0.00307 -0.00573 -0.00002 0.01137 8 R8 0.00698 -0.02169 -0.00005 0.01325 9 R9 -0.38745 0.51378 -0.00003 0.01572 10 R10 -0.00184 -0.00400 -0.00004 0.02246 11 R11 -0.00423 -0.00278 0.00005 0.02354 12 R12 0.27755 0.03279 0.00012 0.02604 13 R13 0.26687 0.02915 0.00002 0.02784 14 R14 0.04392 -0.09121 -0.00001 0.02931 15 R15 -0.00586 -0.00250 -0.00012 0.03349 16 R16 0.01474 -0.02111 0.00005 0.03488 17 R17 -0.22847 0.13366 0.00001 0.03533 18 R18 -0.00737 0.00536 0.00003 0.03687 19 R19 0.04772 -0.09323 0.00002 0.04688 20 R20 -0.00736 0.00746 -0.00017 0.05082 21 R21 -0.00588 0.00349 0.00006 0.05291 22 R22 0.01721 0.01631 0.00012 0.06142 23 R23 -0.01385 0.00305 0.00007 0.06724 24 R24 -0.01154 0.00914 0.00001 0.06820 25 R25 -0.15060 0.06281 -0.00005 0.07067 26 R26 -0.01622 0.01052 -0.00001 0.07363 27 R27 -0.01171 0.01955 -0.00002 0.07436 28 A1 0.04779 -0.00874 0.00006 0.08025 29 A2 0.02186 0.05228 0.00002 0.08403 30 A3 -0.10649 0.00949 0.00000 0.09628 31 A4 0.01392 -0.09954 -0.00022 0.09931 32 A5 0.01756 0.01932 -0.00012 0.10942 33 A6 0.03855 -0.01090 0.00005 0.12231 34 A7 0.07205 -0.04311 -0.00004 0.14501 35 A8 0.01676 0.04777 0.00000 0.15712 36 A9 0.02318 0.01794 -0.00012 0.16169 37 A10 0.01194 -0.00106 0.00010 0.18486 38 A11 -0.10396 0.00081 0.00017 0.18912 39 A12 0.03003 -0.09253 0.00013 0.19194 40 A13 0.07905 -0.03539 -0.00037 0.21652 41 A14 -0.04665 -0.01250 -0.00005 0.27480 42 A15 0.05877 -0.00672 0.00064 0.28528 43 A16 -0.01168 0.01934 0.00053 0.29968 44 A17 -0.04395 -0.01547 0.00087 0.31745 45 A18 0.05515 -0.00558 -0.00033 0.33336 46 A19 -0.01119 0.02105 -0.00038 0.33775 47 A20 -0.06882 0.05961 0.00005 0.35382 48 A21 -0.05911 0.04765 0.00012 0.35861 49 A22 0.03992 -0.06639 -0.00005 0.35896 50 A23 0.03275 -0.01832 0.00027 0.36151 51 A24 0.02465 -0.05497 0.00026 0.36330 52 A25 0.04514 0.02273 -0.00035 0.36813 53 A26 -0.11664 0.03237 -0.00036 0.36985 54 A27 0.03321 -0.00012 0.00008 0.37172 55 A28 0.03915 0.02893 -0.00003 0.38918 56 A29 -0.01550 0.00156 -0.00017 0.39285 57 A30 -0.02131 -0.03067 0.00070 0.47798 58 A31 0.04296 0.01663 -0.00005 0.48635 59 A32 -0.02311 -0.02602 -0.00024 0.55480 60 A33 -0.01766 0.00498 -0.00008 0.56771 61 A34 0.02240 -0.06064 -0.00061 0.65176 62 A35 0.06487 -0.04609 -0.00008 1.01884 63 A36 0.01179 -0.05643 -0.00056 1.03488 64 A37 0.04468 0.02388 0.000001000.00000 65 A38 -0.11846 0.03140 0.000001000.00000 66 A39 0.03424 0.00973 0.000001000.00000 67 A40 0.00258 0.00583 0.000001000.00000 68 A41 -0.00551 -0.01946 0.000001000.00000 69 A42 0.03020 0.01933 0.000001000.00000 70 A43 0.00786 -0.00869 0.000001000.00000 71 A44 -0.03599 0.00274 0.000001000.00000 72 A45 0.00046 -0.00220 0.000001000.00000 73 A46 -0.08030 0.04290 0.000001000.00000 74 A47 0.02537 0.01632 0.000001000.00000 75 A48 0.00258 0.00198 0.000001000.00000 76 A49 0.00039 -0.01674 0.000001000.00000 77 A50 -0.03103 0.00937 0.000001000.00000 78 A51 0.00017 -0.01155 0.000001000.00000 79 A52 0.00203 -0.00144 0.000001000.00000 80 A53 -0.08418 0.04456 0.000001000.00000 81 D1 -0.13914 0.04542 0.000001000.00000 82 D2 -0.07865 0.06149 0.000001000.00000 83 D3 0.14294 -0.05215 0.000001000.00000 84 D4 0.08078 -0.04893 0.000001000.00000 85 D5 0.00068 0.01590 0.000001000.00000 86 D6 -0.15998 0.14925 0.000001000.00000 87 D7 -0.05710 0.11639 0.000001000.00000 88 D8 0.16581 -0.14473 0.000001000.00000 89 D9 0.00515 -0.01138 0.000001000.00000 90 D10 0.10804 -0.04424 0.000001000.00000 91 D11 0.06093 -0.09978 0.000001000.00000 92 D12 -0.09973 0.03357 0.000001000.00000 93 D13 0.00316 0.00071 0.000001000.00000 94 D14 0.01999 -0.12507 0.000001000.00000 95 D15 0.09875 -0.12914 0.000001000.00000 96 D16 -0.09154 0.03943 0.000001000.00000 97 D17 -0.01278 0.03536 0.000001000.00000 98 D18 -0.01465 0.01637 0.000001000.00000 99 D19 0.06411 0.01230 0.000001000.00000 100 D20 0.09704 0.01140 0.000001000.00000 101 D21 0.03769 0.00538 0.000001000.00000 102 D22 -0.01759 0.02071 0.000001000.00000 103 D23 0.05945 -0.00345 0.000001000.00000 104 D24 0.00010 -0.00947 0.000001000.00000 105 D25 -0.05518 0.00586 0.000001000.00000 106 D26 -0.00230 -0.00322 0.000001000.00000 107 D27 -0.06165 -0.00923 0.000001000.00000 108 D28 -0.11694 0.00609 0.000001000.00000 109 D29 0.08170 -0.02042 0.000001000.00000 110 D30 0.00472 -0.04061 0.000001000.00000 111 D31 -0.02972 0.11989 0.000001000.00000 112 D32 -0.10670 0.09971 0.000001000.00000 113 D33 0.03116 -0.01064 0.000001000.00000 114 D34 -0.04582 -0.03083 0.000001000.00000 115 D35 -0.06613 0.00070 0.000001000.00000 116 D36 -0.00869 0.00937 0.000001000.00000 117 D37 0.04075 -0.00906 0.000001000.00000 118 D38 -0.09887 -0.01396 0.000001000.00000 119 D39 -0.04144 -0.00530 0.000001000.00000 120 D40 0.00801 -0.02372 0.000001000.00000 121 D41 -0.00650 0.00599 0.000001000.00000 122 D42 0.05094 0.01466 0.000001000.00000 123 D43 0.10038 -0.00377 0.000001000.00000 124 D44 -0.03175 0.00252 0.000001000.00000 125 D45 0.04889 0.02375 0.000001000.00000 126 D46 0.03306 -0.00030 0.000001000.00000 127 D47 -0.04975 0.00398 0.000001000.00000 128 D48 0.06105 -0.00027 0.000001000.00000 129 D49 -0.06560 -0.00112 0.000001000.00000 130 D50 0.04508 -0.03456 0.000001000.00000 131 D51 0.05857 -0.03868 0.000001000.00000 132 D52 -0.02420 0.02375 0.000001000.00000 133 D53 -0.01071 0.01963 0.000001000.00000 134 D54 0.07757 -0.13284 0.000001000.00000 135 D55 0.09105 -0.13696 0.000001000.00000 136 D56 -0.01383 0.00179 0.000001000.00000 137 D57 -0.02142 0.01986 0.000001000.00000 138 D58 -0.03699 0.02411 0.000001000.00000 139 D59 -0.04547 0.10523 0.000001000.00000 140 D60 -0.05306 0.12330 0.000001000.00000 141 D61 -0.06863 0.12754 0.000001000.00000 142 D62 0.04681 -0.04880 0.000001000.00000 143 D63 0.03921 -0.03074 0.000001000.00000 144 D64 0.02364 -0.02649 0.000001000.00000 145 D65 0.00115 0.00047 0.000001000.00000 146 D66 0.01454 -0.02898 0.000001000.00000 147 D67 -0.01284 0.00134 0.000001000.00000 148 D68 0.00055 -0.02811 0.000001000.00000 149 D69 -0.07193 0.04278 0.000001000.00000 150 D70 0.02527 -0.04410 0.000001000.00000 151 D71 -0.07702 0.13878 0.000001000.00000 152 D72 -0.08488 0.07541 0.000001000.00000 153 D73 0.01232 -0.01148 0.000001000.00000 154 D74 -0.08996 0.17140 0.000001000.00000 155 D75 0.06204 -0.03782 0.000001000.00000 156 D76 0.04190 -0.01195 0.000001000.00000 157 D77 0.04586 -0.02193 0.000001000.00000 158 D78 0.06481 -0.13515 0.000001000.00000 159 D79 0.04466 -0.10927 0.000001000.00000 160 D80 0.04863 -0.11925 0.000001000.00000 161 D81 -0.02857 0.04273 0.000001000.00000 162 D82 -0.04871 0.06861 0.000001000.00000 163 D83 -0.04474 0.05863 0.000001000.00000 164 D84 -0.06779 0.06684 0.000001000.00000 165 D85 -0.06865 0.04204 0.000001000.00000 166 D86 -0.08257 0.03594 0.000001000.00000 167 D87 0.00042 0.00549 0.000001000.00000 168 D88 0.00228 -0.01632 0.000001000.00000 169 D89 0.01742 -0.01321 0.000001000.00000 170 D90 -0.00188 0.02939 0.000001000.00000 171 D91 -0.00001 0.00758 0.000001000.00000 172 D92 0.01513 0.01069 0.000001000.00000 173 D93 -0.01256 0.01920 0.000001000.00000 174 D94 -0.01069 -0.00261 0.000001000.00000 175 D95 0.00444 0.00050 0.000001000.00000 176 D96 0.05571 -0.05444 0.000001000.00000 177 D97 0.06783 -0.02529 0.000001000.00000 178 D98 0.05282 -0.03490 0.000001000.00000 RFO step: Lambda0=8.066442569D-07 Lambda=-3.43390114D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.05645199 RMS(Int)= 0.00253902 Iteration 2 RMS(Cart)= 0.00244434 RMS(Int)= 0.00110955 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00110953 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66444 -0.00043 0.00000 -0.00191 -0.00045 2.66399 R2 2.66413 -0.00034 0.00000 -0.00154 -0.00024 2.66389 R3 2.06517 -0.00016 0.00000 -0.00183 -0.00183 2.06334 R4 2.66437 0.00000 0.00000 0.00183 0.00068 2.66504 R5 2.81514 -0.00090 0.00000 -0.01253 -0.01255 2.80258 R6 4.10436 0.00001 0.00000 -0.01385 -0.01554 4.08882 R7 2.06484 -0.00015 0.00000 -0.00109 -0.00109 2.06375 R8 2.81333 -0.00076 0.00000 -0.00801 -0.00781 2.80552 R9 4.10304 0.00003 0.00000 -0.00633 -0.00692 4.09612 R10 2.30674 -0.00033 0.00000 -0.00005 0.00141 2.30814 R11 2.30684 -0.00039 0.00000 -0.00026 0.00147 2.30831 R12 5.17481 -0.00009 0.00000 -0.17745 -0.17753 4.99729 R13 5.00162 0.00011 0.00000 0.19618 0.19635 5.19797 R14 2.63506 -0.00038 0.00000 -0.00158 -0.00100 2.63406 R15 2.08294 0.00009 0.00000 0.00099 0.00099 2.08393 R16 2.81454 0.00043 0.00000 0.00740 0.00698 2.82152 R17 2.63915 0.00033 0.00000 0.00189 0.00300 2.64215 R18 2.07777 0.00001 0.00000 -0.00009 -0.00009 2.07768 R19 2.63547 -0.00056 0.00000 -0.00351 -0.00305 2.63241 R20 2.07776 -0.00005 0.00000 -0.00050 -0.00050 2.07726 R21 2.08306 -0.00013 0.00000 -0.00104 -0.00104 2.08202 R22 2.81503 -0.00012 0.00000 -0.00164 -0.00214 2.81289 R23 2.12400 -0.00003 0.00000 0.00103 0.00054 2.12453 R24 2.12716 0.00027 0.00000 0.00380 0.00380 2.13097 R25 2.87630 0.00000 0.00000 0.00070 -0.00096 2.87534 R26 2.12423 -0.00014 0.00000 -0.00142 -0.00167 2.12256 R27 2.12840 -0.00007 0.00000 -0.00102 -0.00102 2.12738 A1 1.88246 0.00036 0.00000 0.00527 0.00535 1.88780 A2 2.19876 0.00001 0.00000 -0.00126 -0.00139 2.19737 A3 2.09966 -0.00009 0.00000 0.00355 0.00349 2.10315 A4 1.55460 0.00000 0.00000 0.01945 0.02065 1.57526 A5 1.86539 0.00009 0.00000 0.00486 0.00551 1.87090 A6 1.87908 -0.00002 0.00000 -0.00600 -0.00753 1.87155 A7 1.75320 -0.00002 0.00000 -0.03137 -0.03243 1.72077 A8 2.19838 0.00002 0.00000 0.00116 0.00104 2.19941 A9 1.86842 0.00007 0.00000 -0.00097 -0.00062 1.86780 A10 1.87017 0.00003 0.00000 0.01062 0.00894 1.87912 A11 2.10283 -0.00006 0.00000 -0.00416 -0.00401 2.09882 A12 1.57330 -0.00007 0.00000 -0.02043 -0.01921 1.55409 A13 1.72854 -0.00002 0.00000 0.02084 0.02029 1.74883 A14 1.90351 -0.00027 0.00000 -0.00339 -0.00417 1.89935 A15 2.02586 0.00032 0.00000 0.00449 0.00603 2.03189 A16 2.35379 -0.00005 0.00000 -0.00104 -0.00185 2.35194 A17 1.90475 -0.00025 0.00000 -0.00523 -0.00607 1.89868 A18 2.02524 0.00019 0.00000 0.00521 0.00729 2.03252 A19 2.35320 0.00006 0.00000 0.00003 -0.00123 2.35198 A20 1.07511 0.00024 0.00000 0.07648 0.07553 1.15064 A21 1.14868 0.00009 0.00000 -0.06421 -0.06580 1.08288 A22 1.61221 -0.00005 0.00000 0.01281 0.01361 1.62582 A23 1.70419 -0.00001 0.00000 0.00034 0.00072 1.70490 A24 1.74284 0.00004 0.00000 -0.00237 -0.00396 1.73888 A25 2.10331 -0.00001 0.00000 -0.00353 -0.00329 2.10002 A26 2.09254 -0.00007 0.00000 -0.00771 -0.00789 2.08465 A27 2.01970 0.00008 0.00000 0.00676 0.00681 2.02651 A28 2.06160 -0.00002 0.00000 0.00026 -0.00021 2.06139 A29 2.10786 -0.00006 0.00000 -0.00114 -0.00089 2.10697 A30 2.10099 0.00007 0.00000 0.00182 0.00192 2.10291 A31 2.06146 0.00009 0.00000 0.00031 -0.00033 2.06114 A32 2.10107 0.00002 0.00000 0.00058 0.00070 2.10177 A33 2.10867 -0.00011 0.00000 -0.00333 -0.00307 2.10560 A34 1.62670 -0.00007 0.00000 -0.01948 -0.01854 1.60816 A35 1.70388 -0.00004 0.00000 -0.00122 -0.00121 1.70266 A36 1.73502 0.00010 0.00000 0.02099 0.01945 1.75447 A37 2.10186 0.00000 0.00000 0.00221 0.00244 2.10429 A38 2.08744 0.00000 0.00000 0.00198 0.00186 2.08930 A39 2.02352 0.00000 0.00000 -0.00398 -0.00385 2.01967 A40 1.92296 -0.00001 0.00000 0.00576 0.00668 1.92964 A41 1.87257 0.00012 0.00000 0.00392 0.00356 1.87613 A42 1.98313 -0.00013 0.00000 -0.00576 -0.00605 1.97708 A43 1.85652 -0.00005 0.00000 -0.00514 -0.00415 1.85237 A44 1.91799 0.00006 0.00000 0.00241 0.00007 1.91806 A45 1.90579 0.00001 0.00000 -0.00128 -0.00002 1.90577 A46 2.18556 -0.00030 0.00000 0.01891 0.01613 2.20169 A47 1.97930 0.00011 0.00000 0.00560 0.00576 1.98506 A48 1.92411 -0.00011 0.00000 0.00094 0.00210 1.92622 A49 1.87281 0.00001 0.00000 -0.00239 -0.00325 1.86956 A50 1.92196 -0.00002 0.00000 -0.00235 -0.00551 1.91644 A51 1.90566 -0.00005 0.00000 -0.00191 -0.00058 1.90508 A52 1.85512 0.00005 0.00000 -0.00029 0.00127 1.85639 A53 2.21139 -0.00017 0.00000 -0.04472 -0.04792 2.16347 D1 -0.01824 0.00002 0.00000 0.00833 0.00885 -0.00939 D2 3.11716 0.00004 0.00000 0.01746 0.01872 3.13588 D3 0.00819 0.00002 0.00000 0.01147 0.01075 0.01895 D4 -3.13326 0.00002 0.00000 0.01572 0.01439 -3.11886 D5 -0.02882 0.00003 0.00000 0.05651 0.05661 0.02780 D6 2.61373 0.00007 0.00000 0.04712 0.04808 2.66181 D7 -1.82875 0.00009 0.00000 0.07439 0.07433 -1.75443 D8 -2.65861 0.00002 0.00000 0.04099 0.03992 -2.61868 D9 -0.01606 0.00007 0.00000 0.03160 0.03139 0.01533 D10 1.82464 0.00009 0.00000 0.05887 0.05764 1.88228 D11 1.75374 0.00002 0.00000 0.07682 0.07722 1.83096 D12 -1.88690 0.00006 0.00000 0.06744 0.06869 -1.81821 D13 -0.04619 0.00008 0.00000 0.09471 0.09494 0.04874 D14 -2.65925 -0.00009 0.00000 -0.04043 -0.04089 -2.70013 D15 0.48217 -0.00009 0.00000 -0.04582 -0.04548 0.43669 D16 0.00544 -0.00006 0.00000 -0.02770 -0.02704 -0.02160 D17 -3.13633 -0.00006 0.00000 -0.03309 -0.03164 3.11522 D18 1.96431 -0.00006 0.00000 -0.04535 -0.04644 1.91787 D19 -1.17746 -0.00005 0.00000 -0.05074 -0.05103 -1.22849 D20 1.23363 -0.00006 0.00000 -0.08080 -0.08033 1.15330 D21 -0.88315 -0.00003 0.00000 -0.07916 -0.07923 -0.96238 D22 -2.94269 -0.00005 0.00000 -0.07973 -0.07964 -3.02233 D23 -0.99510 -0.00006 0.00000 -0.08567 -0.08518 -1.08029 D24 -3.11188 -0.00004 0.00000 -0.08403 -0.08408 3.08722 D25 1.11176 -0.00006 0.00000 -0.08461 -0.08449 1.02727 D26 -2.94340 -0.00015 0.00000 -0.07603 -0.07584 -3.01924 D27 1.22301 -0.00012 0.00000 -0.07439 -0.07474 1.14827 D28 -0.83654 -0.00014 0.00000 -0.07496 -0.07515 -0.91169 D29 0.02174 -0.00006 0.00000 -0.02591 -0.02592 -0.00418 D30 -3.11201 -0.00008 0.00000 -0.03750 -0.03840 3.13277 D31 2.69709 0.00000 0.00000 -0.03292 -0.03221 2.66488 D32 -0.43666 -0.00002 0.00000 -0.04451 -0.04469 -0.48135 D33 -1.91857 -0.00011 0.00000 -0.04529 -0.04353 -1.96210 D34 1.23087 -0.00013 0.00000 -0.05689 -0.05601 1.17485 D35 1.07615 -0.00009 0.00000 -0.08254 -0.08304 0.99311 D36 -3.09144 -0.00011 0.00000 -0.08375 -0.08375 3.10800 D37 -1.03390 -0.00002 0.00000 -0.07718 -0.07742 -1.11132 D38 -1.15741 -0.00010 0.00000 -0.07834 -0.07872 -1.23614 D39 0.95819 -0.00011 0.00000 -0.07955 -0.07943 0.87876 D40 3.01572 -0.00002 0.00000 -0.07298 -0.07311 2.94262 D41 3.01506 -0.00002 0.00000 -0.07234 -0.07281 2.94225 D42 -1.15252 -0.00003 0.00000 -0.07355 -0.07352 -1.22605 D43 0.90501 0.00006 0.00000 -0.06698 -0.06719 0.83782 D44 1.49652 -0.00013 0.00000 0.06195 0.06118 1.55769 D45 -1.65333 -0.00011 0.00000 0.07412 0.07433 -1.57900 D46 -1.57038 0.00014 0.00000 0.08133 0.08127 -1.48911 D47 1.57140 0.00014 0.00000 0.08700 0.08613 1.65753 D48 0.95167 -0.00004 0.00000 -0.11209 -0.11266 0.83901 D49 -0.82484 0.00005 0.00000 -0.12138 -0.11965 -0.94449 D50 -1.19988 0.00002 0.00000 0.01156 0.01329 -1.18658 D51 1.77152 0.00000 0.00000 0.01798 0.01904 1.79056 D52 -2.95056 0.00006 0.00000 0.00392 0.00473 -2.94584 D53 0.02083 0.00004 0.00000 0.01034 0.01047 0.03131 D54 0.59423 0.00003 0.00000 0.01513 0.01537 0.60960 D55 -2.71756 0.00000 0.00000 0.02155 0.02112 -2.69644 D56 -0.99085 -0.00004 0.00000 -0.03353 -0.03150 -1.02235 D57 -3.00490 -0.00004 0.00000 -0.03260 -0.03206 -3.03696 D58 1.17001 -0.00006 0.00000 -0.03013 -0.03073 1.13928 D59 -2.71056 0.00001 0.00000 -0.04522 -0.04311 -2.75367 D60 1.55858 0.00001 0.00000 -0.04429 -0.04367 1.51491 D61 -0.54970 -0.00001 0.00000 -0.04182 -0.04233 -0.59203 D62 0.81566 0.00000 0.00000 -0.03242 -0.03082 0.78483 D63 -1.19839 -0.00001 0.00000 -0.03149 -0.03138 -1.22977 D64 2.97652 -0.00003 0.00000 -0.02902 -0.03005 2.94647 D65 -0.00613 -0.00003 0.00000 0.00486 0.00499 -0.00114 D66 2.97114 -0.00007 0.00000 -0.01207 -0.01272 2.95842 D67 -2.97822 0.00001 0.00000 -0.00124 -0.00046 -2.97868 D68 -0.00095 -0.00003 0.00000 -0.01817 -0.01817 -0.01912 D69 1.19160 0.00006 0.00000 0.01612 0.01452 1.20613 D70 2.95050 -0.00003 0.00000 0.00321 0.00222 2.95272 D71 -0.60112 -0.00001 0.00000 0.00289 0.00257 -0.59856 D72 -1.78492 0.00009 0.00000 0.03274 0.03191 -1.75301 D73 -0.02603 0.00000 0.00000 0.01983 0.01960 -0.00642 D74 2.70553 0.00002 0.00000 0.01951 0.01995 2.72549 D75 -1.13654 0.00002 0.00000 -0.02072 -0.02055 -1.15709 D76 1.02761 -0.00001 0.00000 -0.01896 -0.02192 1.00569 D77 3.04073 0.00000 0.00000 -0.02014 -0.02114 3.01960 D78 0.59422 0.00000 0.00000 -0.03052 -0.03020 0.56402 D79 2.75837 -0.00004 0.00000 -0.02877 -0.03158 2.72679 D80 -1.51169 -0.00002 0.00000 -0.02995 -0.03080 -1.54249 D81 -2.93959 0.00001 0.00000 -0.02949 -0.02851 -2.96810 D82 -0.77544 -0.00002 0.00000 -0.02774 -0.02989 -0.80533 D83 1.23768 -0.00001 0.00000 -0.02892 -0.02910 1.20858 D84 0.30912 0.00001 0.00000 0.09392 0.09565 0.40476 D85 2.33326 0.00012 0.00000 0.09862 0.10092 2.43419 D86 -1.88905 0.00014 0.00000 0.09546 0.09859 -1.79046 D87 -0.02968 0.00002 0.00000 0.04703 0.04725 0.01757 D88 -2.19500 0.00010 0.00000 0.04349 0.04451 -2.15049 D89 2.05757 0.00007 0.00000 0.04629 0.04645 2.10402 D90 2.13388 -0.00005 0.00000 0.05226 0.05164 2.18552 D91 -0.03144 0.00003 0.00000 0.04871 0.04891 0.01746 D92 -2.06206 0.00001 0.00000 0.05151 0.05085 -2.01122 D93 -2.11919 -0.00006 0.00000 0.04670 0.04667 -2.07252 D94 1.99868 0.00002 0.00000 0.04316 0.04394 2.04261 D95 -0.03194 -0.00001 0.00000 0.04596 0.04587 0.01393 D96 -0.42307 0.00001 0.00000 0.11186 0.10921 -0.31386 D97 1.77385 0.00006 0.00000 0.11804 0.11415 1.88800 D98 -2.44732 0.00002 0.00000 0.11437 0.11128 -2.33604 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.274067 0.001800 NO RMS Displacement 0.056509 0.001200 NO Predicted change in Energy=-2.192756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.032372 0.095168 0.337251 2 6 0 0.235076 0.723464 -1.044105 3 1 0 -0.155719 1.346412 -1.851201 4 6 0 0.289767 -0.685749 -1.039535 5 1 0 -0.028356 -1.343391 -1.851303 6 6 0 1.423704 -1.073711 -0.163318 7 6 0 1.346170 1.208117 -0.189671 8 8 0 1.908274 -2.135573 0.196544 9 8 0 1.768123 2.308929 0.130095 10 6 0 -1.375650 -1.404808 0.146937 11 6 0 -2.319419 -0.742515 -0.636379 12 6 0 -2.342630 0.654960 -0.599069 13 6 0 -1.422022 1.304715 0.219945 14 1 0 -1.198240 -2.484675 0.010881 15 1 0 -2.918623 -1.290774 -1.377446 16 1 0 -2.946617 1.221139 -1.322232 17 1 0 -1.281859 2.395292 0.150177 18 6 0 -0.998014 -0.839195 1.476138 19 1 0 0.011086 -1.219014 1.794580 20 1 0 -1.734481 -1.233143 2.233789 21 6 0 -1.012579 0.681957 1.508437 22 1 0 -0.005586 1.065522 1.825368 23 1 0 -1.744335 1.027791 2.290915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352270 0.000000 3 H 3.338064 1.091874 0.000000 4 C 2.354154 1.410281 2.233145 0.000000 5 H 3.332539 2.234469 2.692816 1.092091 0.000000 6 C 1.409724 2.327759 3.346718 1.484616 2.242877 7 C 1.409672 1.483063 2.243987 2.329159 3.340739 8 O 2.238616 3.537357 4.536248 2.499889 2.927757 9 O 2.239080 2.498535 2.924575 3.538596 4.526888 10 C 3.728373 2.922766 3.612478 2.167574 2.410796 11 C 4.537373 2.973345 3.243610 2.640759 2.661966 12 C 4.508958 2.616738 2.613144 2.986808 3.304143 13 C 3.661913 2.163712 2.427944 2.911779 3.639346 14 H 4.147163 3.668726 4.385365 2.560015 2.477678 15 H 5.419721 3.756872 3.848744 3.282378 2.929326 16 H 5.367684 3.232369 2.843346 3.767004 3.920839 17 H 4.038526 2.553901 2.524649 3.657626 4.422096 18 C 3.369471 3.211548 4.069094 2.830289 3.502330 19 H 2.817176 3.446959 4.461048 2.897282 3.648217 20 H 4.421589 4.295586 5.082690 3.887399 4.428430 21 C 3.314774 2.841450 3.530280 3.171575 4.044574 22 H 2.703582 2.899793 3.690339 3.370735 4.395599 23 H 4.353172 3.890121 4.447735 4.262122 5.071987 6 7 8 9 10 6 C 0.000000 7 C 2.283297 0.000000 8 O 1.221417 3.412533 0.000000 9 O 3.412765 1.221508 4.447207 0.000000 10 C 2.835890 3.788006 3.364615 4.865741 0.000000 11 C 3.787407 4.176249 4.528549 5.158177 1.393885 12 C 4.166948 3.752444 5.146868 4.490611 2.394623 13 C 3.728533 2.800001 4.788214 3.345676 2.710902 14 H 2.982576 4.488982 3.131577 5.638454 1.102768 15 H 4.514092 5.083672 5.146849 6.098863 2.171983 16 H 5.070417 4.439695 6.094601 5.051863 3.394406 17 H 4.410479 2.903690 5.541464 3.051271 3.801258 18 C 2.933860 3.530099 3.429936 4.401594 1.493085 19 H 2.418670 3.407442 2.644450 4.278325 2.161547 20 H 3.968082 4.617718 4.270176 5.407406 2.124425 21 C 3.436948 2.953661 4.265081 3.504165 2.517954 22 H 3.251778 2.430629 4.069759 2.750646 3.285839 23 H 4.525046 3.966994 5.266385 4.318312 3.263450 11 12 13 14 15 11 C 0.000000 12 C 1.398165 0.000000 13 C 2.393691 1.393012 0.000000 14 H 2.170509 3.396906 3.801744 0.000000 15 H 1.099461 2.173366 3.395296 2.512482 0.000000 16 H 2.172489 1.099238 2.170182 4.308952 2.512676 17 H 3.397209 2.171488 1.101759 4.882670 4.312738 18 C 2.493629 2.889113 2.520744 2.212391 3.469237 19 H 3.401157 3.844647 3.301890 2.499190 4.318575 20 H 2.969972 3.458304 3.254830 2.606762 3.800860 21 C 2.887418 2.492257 1.488517 3.507806 3.981582 22 H 3.831843 3.392378 2.154272 4.161573 4.929091 23 H 3.468970 2.974721 2.114116 4.223054 4.495728 16 17 18 19 20 16 H 0.000000 17 H 2.513572 0.000000 18 C 3.984082 3.507228 0.000000 19 H 4.941343 4.176000 1.124255 0.000000 20 H 4.487546 4.208545 1.127659 1.800030 0.000000 21 C 3.470434 2.202930 1.521564 2.177948 2.171379 22 H 4.310600 2.490668 2.175965 2.284805 2.905125 23 H 3.812834 2.581996 2.169445 2.894129 2.261677 21 22 23 21 C 0.000000 22 H 1.123211 0.000000 23 H 1.125762 1.800391 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 8 0 -2.070962 0.041312 0.272943 2 6 0 -0.309852 -0.722393 -1.086624 3 1 0 0.045624 -1.384387 -1.878828 4 6 0 -0.279802 0.687350 -1.111406 5 1 0 0.080082 1.307621 -1.935062 6 6 0 -1.391432 1.160858 -0.248763 7 6 0 -1.451027 -1.121563 -0.227635 8 8 0 -1.812586 2.257163 0.086804 9 8 0 -1.939461 -2.188158 0.112786 10 6 0 1.421659 1.329837 0.067839 11 6 0 2.326661 0.595900 -0.697160 12 6 0 2.265746 -0.799365 -0.630899 13 6 0 1.304918 -1.375470 0.196987 14 1 0 1.309917 2.415323 -0.091319 15 1 0 2.960298 1.091625 -1.446543 16 1 0 2.837147 -1.415741 -1.339353 17 1 0 1.099735 -2.456894 0.149085 18 6 0 1.006094 0.815789 1.406631 19 1 0 0.020530 1.262029 1.712383 20 1 0 1.762252 1.180590 2.159466 21 6 0 0.929137 -0.702490 1.470395 22 1 0 -0.100179 -1.018250 1.790407 23 1 0 1.636063 -1.075176 2.263301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174178 0.8856021 0.6776534 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 470.8240010115 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 0.028460 -0.000865 0.026847 Ang= 4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502319202128E-01 A.U. after 15 cycles NFock= 14 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 8 0.002697653 0.000094900 0.002099575 2 6 -0.002923820 0.000133541 -0.001641188 3 1 0.000003009 0.000284920 -0.000769710 4 6 -0.002767168 -0.001081586 -0.001636939 5 1 -0.000265631 -0.000039391 -0.000689430 6 6 0.001502393 -0.001197264 0.001382928 7 6 0.002385615 0.001547763 0.001664639 8 8 0.000175771 0.002259846 -0.000328967 9 8 -0.000186550 -0.002493499 0.000115316 10 6 0.001253854 0.000238952 0.003159055 11 6 -0.001030824 0.002167386 -0.000520954 12 6 -0.001180217 -0.002969196 -0.001693268 13 6 0.000926325 0.000886065 0.000138016 14 1 0.000191182 0.000492593 0.000529861 15 1 0.000166618 0.000255315 -0.000258660 16 1 -0.000727686 -0.000083558 0.000177045 17 1 0.000041100 0.000585059 -0.000213349 18 6 -0.000794432 -0.001260037 -0.001416751 19 1 -0.000303653 -0.000310994 -0.000607856 20 1 0.000445524 0.000220589 -0.001079405 21 6 -0.000043790 -0.000313161 0.001160814 22 1 0.000535124 0.000530225 -0.000060031 23 1 -0.000100396 0.000051535 0.000489259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159055 RMS 0.001240490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003975959 RMS 0.000661358 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 29 33 34 45 47 48 51 52 53 54 55 56 57 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07275 0.00123 0.00220 0.00471 0.00596 Eigenvalues --- 0.00952 0.01091 0.01361 0.01616 0.02242 Eigenvalues --- 0.02382 0.02576 0.02748 0.02981 0.03318 Eigenvalues --- 0.03475 0.03543 0.03688 0.04670 0.05077 Eigenvalues --- 0.05257 0.05970 0.06704 0.06899 0.07033 Eigenvalues --- 0.07328 0.07431 0.08023 0.08349 0.09626 Eigenvalues --- 0.09839 0.10960 0.12210 0.14477 0.15688 Eigenvalues --- 0.16155 0.18571 0.18914 0.19185 0.21764 Eigenvalues --- 0.27518 0.28677 0.30000 0.31870 0.33338 Eigenvalues --- 0.33911 0.35382 0.35862 0.35896 0.36173 Eigenvalues --- 0.36334 0.36848 0.36985 0.37197 0.38907 Eigenvalues --- 0.39382 0.47828 0.48629 0.55511 0.56798 Eigenvalues --- 0.65167 1.01631 1.038171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51389 0.50774 0.17454 0.14587 -0.14271 D71 D55 D54 D78 R17 1 0.13745 -0.13500 -0.13430 -0.13402 0.13285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04315 -0.00193 -0.00084 -0.07275 2 R2 0.04199 -0.00196 0.00036 0.00123 3 R3 -0.00283 -0.00546 0.00025 0.00220 4 R4 0.02799 -0.10525 0.00003 0.00471 5 R5 0.00842 -0.01882 0.00002 0.00596 6 R6 -0.34815 0.50774 -0.00011 0.00952 7 R7 -0.00289 -0.00582 0.00033 0.01091 8 R8 0.00931 -0.02156 -0.00024 0.01361 9 R9 -0.38111 0.51389 0.00003 0.01616 10 R10 -0.00440 -0.00324 -0.00002 0.02242 11 R11 -0.00173 -0.00253 -0.00003 0.02382 12 R12 0.30138 0.03860 -0.00037 0.02576 13 R13 0.24089 0.02034 -0.00006 0.02748 14 R14 0.04492 -0.09420 -0.00016 0.02981 15 R15 -0.00594 -0.00170 0.00034 0.03318 16 R16 0.01247 -0.01614 -0.00010 0.03475 17 R17 -0.22935 0.13285 0.00021 0.03543 18 R18 -0.00728 0.00524 -0.00020 0.03688 19 R19 0.04654 -0.09398 0.00023 0.04670 20 R20 -0.00722 0.00712 0.00035 0.05077 21 R21 -0.00568 0.00324 -0.00024 0.05257 22 R22 0.01919 0.01272 -0.00034 0.05970 23 R23 -0.01374 0.00268 0.00046 0.06704 24 R24 -0.01195 0.00884 -0.00012 0.06899 25 R25 -0.15100 0.06114 0.00014 0.07033 26 R26 -0.01527 0.01027 0.00002 0.07328 27 R27 -0.01145 0.01818 0.00018 0.07431 28 A1 0.04697 -0.00683 0.00050 0.08023 29 A2 0.02204 0.05157 -0.00014 0.08349 30 A3 -0.10830 0.00643 0.00024 0.09626 31 A4 0.01105 -0.10222 0.00055 0.09839 32 A5 0.02150 0.01874 0.00031 0.10960 33 A6 0.04115 -0.00986 0.00018 0.12210 34 A7 0.07163 -0.03754 -0.00010 0.14477 35 A8 0.01769 0.04626 0.00002 0.15688 36 A9 0.01924 0.01992 0.00039 0.16155 37 A10 0.00925 -0.00275 0.00018 0.18571 38 A11 -0.10169 0.00050 -0.00059 0.18914 39 A12 0.03151 -0.08877 0.00003 0.19185 40 A13 0.07980 -0.03641 0.00281 0.21764 41 A14 -0.04427 -0.01538 0.00052 0.27518 42 A15 0.05530 -0.00434 -0.00290 0.28677 43 A16 -0.01129 0.01964 -0.00210 0.30000 44 A17 -0.04575 -0.01545 0.00379 0.31870 45 A18 0.05781 -0.00567 0.00221 0.33338 46 A19 -0.01178 0.02111 0.00160 0.33911 47 A20 -0.07990 0.05642 -0.00054 0.35382 48 A21 -0.05065 0.04890 -0.00047 0.35862 49 A22 0.03755 -0.06663 0.00020 0.35896 50 A23 0.03409 -0.01965 -0.00143 0.36173 51 A24 0.02436 -0.05448 -0.00087 0.36334 52 A25 0.04455 0.02349 0.00163 0.36848 53 A26 -0.11537 0.03300 0.00164 0.36985 54 A27 0.03196 0.00049 -0.00098 0.37197 55 A28 0.04036 0.02771 0.00087 0.38907 56 A29 -0.01579 0.00263 0.00109 0.39382 57 A30 -0.02242 -0.03003 -0.00282 0.47828 58 A31 0.04186 0.01858 0.00005 0.48629 59 A32 -0.02240 -0.02777 0.00130 0.55511 60 A33 -0.01672 0.00364 0.00012 0.56798 61 A34 0.02614 -0.05756 0.00164 0.65167 62 A35 0.06299 -0.04542 -0.00118 1.01631 63 A36 0.00930 -0.06009 -0.00251 1.03817 64 A37 0.04586 0.02243 0.000001000.00000 65 A38 -0.11957 0.03214 0.000001000.00000 66 A39 0.03461 0.01024 0.000001000.00000 67 A40 0.00105 0.00300 0.000001000.00000 68 A41 -0.00271 -0.01916 0.000001000.00000 69 A42 0.02747 0.02232 0.000001000.00000 70 A43 0.00526 -0.00554 0.000001000.00000 71 A44 -0.03195 -0.00007 0.000001000.00000 72 A45 0.00032 -0.00287 0.000001000.00000 73 A46 -0.07633 0.04436 0.000001000.00000 74 A47 0.02793 0.01322 0.000001000.00000 75 A48 0.00431 0.00142 0.000001000.00000 76 A49 -0.00267 -0.01422 0.000001000.00000 77 A50 -0.03550 0.00941 0.000001000.00000 78 A51 0.00078 -0.01039 0.000001000.00000 79 A52 0.00474 -0.00121 0.000001000.00000 80 A53 -0.08231 0.05004 0.000001000.00000 81 D1 -0.14197 0.04533 0.000001000.00000 82 D2 -0.08135 0.06263 0.000001000.00000 83 D3 0.14097 -0.05276 0.000001000.00000 84 D4 0.07883 -0.05091 0.000001000.00000 85 D5 -0.00560 0.01437 0.000001000.00000 86 D6 -0.16562 0.14587 0.000001000.00000 87 D7 -0.06344 0.11210 0.000001000.00000 88 D8 0.15921 -0.14271 0.000001000.00000 89 D9 -0.00081 -0.01121 0.000001000.00000 90 D10 0.10137 -0.04499 0.000001000.00000 91 D11 0.05351 -0.10418 0.000001000.00000 92 D12 -0.10651 0.02732 0.000001000.00000 93 D13 -0.00433 -0.00646 0.000001000.00000 94 D14 0.02716 -0.12240 0.000001000.00000 95 D15 0.10570 -0.12484 0.000001000.00000 96 D16 -0.08541 0.03960 0.000001000.00000 97 D17 -0.00687 0.03715 0.000001000.00000 98 D18 -0.00680 0.01954 0.000001000.00000 99 D19 0.07174 0.01710 0.000001000.00000 100 D20 0.10871 0.01218 0.000001000.00000 101 D21 0.04964 0.00525 0.000001000.00000 102 D22 -0.00663 0.02226 0.000001000.00000 103 D23 0.07041 -0.00029 0.000001000.00000 104 D24 0.01134 -0.00722 0.000001000.00000 105 D25 -0.04493 0.00979 0.000001000.00000 106 D26 0.00752 -0.00316 0.000001000.00000 107 D27 -0.05155 -0.01010 0.000001000.00000 108 D28 -0.10782 0.00692 0.000001000.00000 109 D29 0.08780 -0.02045 0.000001000.00000 110 D30 0.01154 -0.04237 0.000001000.00000 111 D31 -0.02237 0.11745 0.000001000.00000 112 D32 -0.09864 0.09553 0.000001000.00000 113 D33 0.03932 -0.00909 0.000001000.00000 114 D34 -0.03694 -0.03102 0.000001000.00000 115 D35 -0.05435 0.00177 0.000001000.00000 116 D36 0.00322 0.01012 0.000001000.00000 117 D37 0.05156 -0.00789 0.000001000.00000 118 D38 -0.08770 -0.01267 0.000001000.00000 119 D39 -0.03013 -0.00432 0.000001000.00000 120 D40 0.01821 -0.02233 0.000001000.00000 121 D41 0.00278 0.00766 0.000001000.00000 122 D42 0.06035 0.01601 0.000001000.00000 123 D43 0.10869 -0.00200 0.000001000.00000 124 D44 -0.04466 -0.00159 0.000001000.00000 125 D45 0.03615 0.02159 0.000001000.00000 126 D46 0.01817 -0.00474 0.000001000.00000 127 D47 -0.06466 -0.00215 0.000001000.00000 128 D48 0.07973 0.00023 0.000001000.00000 129 D49 -0.04636 -0.01002 0.000001000.00000 130 D50 0.04508 -0.03763 0.000001000.00000 131 D51 0.05775 -0.03833 0.000001000.00000 132 D52 -0.02505 0.02181 0.000001000.00000 133 D53 -0.01237 0.02111 0.000001000.00000 134 D54 0.07419 -0.13430 0.000001000.00000 135 D55 0.08687 -0.13500 0.000001000.00000 136 D56 -0.01338 0.00763 0.000001000.00000 137 D57 -0.01867 0.02348 0.000001000.00000 138 D58 -0.03430 0.02637 0.000001000.00000 139 D59 -0.04184 0.11009 0.000001000.00000 140 D60 -0.04713 0.12594 0.000001000.00000 141 D61 -0.06277 0.12882 0.000001000.00000 142 D62 0.04851 -0.04455 0.000001000.00000 143 D63 0.04322 -0.02870 0.000001000.00000 144 D64 0.02758 -0.02581 0.000001000.00000 145 D65 0.00172 0.00097 0.000001000.00000 146 D66 0.01690 -0.03264 0.000001000.00000 147 D67 -0.01156 -0.00152 0.000001000.00000 148 D68 0.00362 -0.03513 0.000001000.00000 149 D69 -0.07211 0.03881 0.000001000.00000 150 D70 0.02401 -0.04605 0.000001000.00000 151 D71 -0.07765 0.13745 0.000001000.00000 152 D72 -0.08672 0.07590 0.000001000.00000 153 D73 0.00940 -0.00895 0.000001000.00000 154 D74 -0.09226 0.17454 0.000001000.00000 155 D75 0.06409 -0.03835 0.000001000.00000 156 D76 0.04131 -0.01499 0.000001000.00000 157 D77 0.04767 -0.02361 0.000001000.00000 158 D78 0.06785 -0.13402 0.000001000.00000 159 D79 0.04507 -0.11066 0.000001000.00000 160 D80 0.05143 -0.11928 0.000001000.00000 161 D81 -0.02423 0.04335 0.000001000.00000 162 D82 -0.04701 0.06671 0.000001000.00000 163 D83 -0.04065 0.05809 0.000001000.00000 164 D84 -0.08576 0.06194 0.000001000.00000 165 D85 -0.08548 0.03769 0.000001000.00000 166 D86 -0.09873 0.03114 0.000001000.00000 167 D87 -0.00273 0.00429 0.000001000.00000 168 D88 -0.00136 -0.01460 0.000001000.00000 169 D89 0.01253 -0.01250 0.000001000.00000 170 D90 -0.00579 0.02447 0.000001000.00000 171 D91 -0.00441 0.00557 0.000001000.00000 172 D92 0.00948 0.00767 0.000001000.00000 173 D93 -0.01729 0.01611 0.000001000.00000 174 D94 -0.01592 -0.00278 0.000001000.00000 175 D95 -0.00203 -0.00068 0.000001000.00000 176 D96 0.03607 -0.05047 0.000001000.00000 177 D97 0.04941 -0.02566 0.000001000.00000 178 D98 0.03441 -0.03373 0.000001000.00000 RFO step: Lambda0=9.619430302D-06 Lambda=-3.67539945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02235813 RMS(Int)= 0.00040319 Iteration 2 RMS(Cart)= 0.00037099 RMS(Int)= 0.00017497 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66399 0.00075 0.00000 0.00001 0.00024 2.66423 R2 2.66389 0.00069 0.00000 -0.00007 0.00014 2.66403 R3 2.06334 0.00073 0.00000 0.00140 0.00140 2.06474 R4 2.66504 0.00018 0.00000 0.00007 -0.00011 2.66494 R5 2.80258 0.00398 0.00000 0.01001 0.00994 2.81253 R6 4.08882 0.00001 0.00000 0.01264 0.01230 4.10113 R7 2.06375 0.00061 0.00000 0.00105 0.00105 2.06480 R8 2.80552 0.00309 0.00000 0.00700 0.00705 2.81257 R9 4.09612 0.00009 0.00000 0.00668 0.00667 4.10279 R10 2.30814 -0.00187 0.00000 -0.00189 -0.00166 2.30648 R11 2.30831 -0.00200 0.00000 -0.00197 -0.00172 2.30660 R12 4.99729 -0.00019 0.00000 0.07936 0.07926 5.07655 R13 5.19797 -0.00014 0.00000 -0.08591 -0.08581 5.11216 R14 2.63406 0.00171 0.00000 0.00087 0.00096 2.63502 R15 2.08393 -0.00052 0.00000 -0.00105 -0.00105 2.08288 R16 2.82152 -0.00230 0.00000 -0.00696 -0.00700 2.81452 R17 2.64215 -0.00166 0.00000 -0.00307 -0.00291 2.63924 R18 2.07768 -0.00004 0.00000 0.00001 0.00001 2.07769 R19 2.63241 0.00248 0.00000 0.00293 0.00300 2.63541 R20 2.07726 0.00024 0.00000 0.00047 0.00047 2.07773 R21 2.08202 0.00060 0.00000 0.00109 0.00109 2.08311 R22 2.81289 0.00114 0.00000 0.00255 0.00249 2.81538 R23 2.12453 -0.00012 0.00000 -0.00034 -0.00046 2.12407 R24 2.13097 -0.00109 0.00000 -0.00267 -0.00267 2.12830 R25 2.87534 0.00003 0.00000 0.00150 0.00125 2.87659 R26 2.12256 0.00069 0.00000 0.00161 0.00164 2.12421 R27 2.12738 0.00042 0.00000 0.00093 0.00093 2.12832 A1 1.88780 -0.00144 0.00000 -0.00495 -0.00495 1.88286 A2 2.19737 0.00011 0.00000 0.00107 0.00106 2.19843 A3 2.10315 0.00056 0.00000 -0.00056 -0.00059 2.10256 A4 1.57526 -0.00004 0.00000 -0.00868 -0.00850 1.56676 A5 1.87090 -0.00073 0.00000 -0.00352 -0.00340 1.86751 A6 1.87155 0.00004 0.00000 0.00302 0.00280 1.87435 A7 1.72077 0.00022 0.00000 0.01362 0.01344 1.73420 A8 2.19941 0.00001 0.00000 -0.00051 -0.00054 2.19887 A9 1.86780 -0.00052 0.00000 -0.00116 -0.00112 1.86668 A10 1.87912 -0.00010 0.00000 -0.00303 -0.00333 1.87579 A11 2.09882 0.00037 0.00000 0.00289 0.00291 2.10174 A12 1.55409 0.00030 0.00000 0.00757 0.00778 1.56187 A13 1.74883 0.00012 0.00000 -0.00784 -0.00788 1.74096 A14 1.89935 0.00147 0.00000 0.00480 0.00467 1.90401 A15 2.03189 -0.00147 0.00000 -0.00611 -0.00586 2.02604 A16 2.35194 0.00000 0.00000 0.00134 0.00119 2.35313 A17 1.89868 0.00122 0.00000 0.00500 0.00488 1.90356 A18 2.03252 -0.00142 0.00000 -0.00640 -0.00606 2.02647 A19 2.35198 0.00020 0.00000 0.00141 0.00118 2.35316 A20 1.15064 -0.00020 0.00000 -0.03003 -0.03013 1.12051 A21 1.08288 0.00008 0.00000 0.02400 0.02377 1.10665 A22 1.62582 -0.00001 0.00000 -0.00643 -0.00634 1.61948 A23 1.70490 -0.00014 0.00000 -0.00207 -0.00198 1.70292 A24 1.73888 0.00025 0.00000 0.00248 0.00227 1.74115 A25 2.10002 0.00016 0.00000 0.00239 0.00242 2.10245 A26 2.08465 0.00019 0.00000 0.00424 0.00421 2.08886 A27 2.02651 -0.00038 0.00000 -0.00408 -0.00408 2.02243 A28 2.06139 0.00028 0.00000 0.00039 0.00033 2.06172 A29 2.10697 0.00012 0.00000 0.00090 0.00093 2.10790 A30 2.10291 -0.00040 0.00000 -0.00173 -0.00172 2.10119 A31 2.06114 -0.00045 0.00000 0.00029 0.00018 2.06132 A32 2.10177 -0.00005 0.00000 -0.00060 -0.00060 2.10117 A33 2.10560 0.00052 0.00000 0.00234 0.00236 2.10796 A34 1.60816 0.00018 0.00000 0.00837 0.00849 1.61665 A35 1.70266 -0.00002 0.00000 -0.00010 -0.00011 1.70255 A36 1.75447 -0.00015 0.00000 -0.01035 -0.01055 1.74393 A37 2.10429 0.00022 0.00000 -0.00117 -0.00114 2.10315 A38 2.08930 -0.00029 0.00000 -0.00018 -0.00019 2.08911 A39 2.01967 0.00006 0.00000 0.00201 0.00202 2.02169 A40 1.92964 0.00016 0.00000 -0.00390 -0.00373 1.92592 A41 1.87613 -0.00052 0.00000 -0.00368 -0.00372 1.87240 A42 1.97708 0.00060 0.00000 0.00389 0.00385 1.98093 A43 1.85237 0.00025 0.00000 0.00151 0.00162 1.85399 A44 1.91806 -0.00063 0.00000 0.00301 0.00263 1.92070 A45 1.90577 0.00012 0.00000 -0.00112 -0.00092 1.90485 A46 2.20169 0.00071 0.00000 -0.00542 -0.00565 2.19604 A47 1.98506 -0.00047 0.00000 -0.00358 -0.00352 1.98154 A48 1.92622 0.00048 0.00000 -0.00083 -0.00059 1.92563 A49 1.86956 0.00006 0.00000 0.00274 0.00256 1.87213 A50 1.91644 -0.00032 0.00000 0.00384 0.00329 1.91973 A51 1.90508 0.00028 0.00000 -0.00038 -0.00017 1.90491 A52 1.85639 -0.00001 0.00000 -0.00176 -0.00149 1.85490 A53 2.16347 0.00025 0.00000 0.02556 0.02507 2.18854 D1 -0.00939 -0.00020 0.00000 -0.00640 -0.00634 -0.01573 D2 3.13588 -0.00025 0.00000 -0.01269 -0.01249 3.12338 D3 0.01895 0.00010 0.00000 -0.00147 -0.00161 0.01734 D4 -3.11886 0.00008 0.00000 -0.00221 -0.00242 -3.12129 D5 0.02780 0.00001 0.00000 -0.02252 -0.02249 0.00531 D6 2.66181 -0.00018 0.00000 -0.01925 -0.01912 2.64269 D7 -1.75443 -0.00031 0.00000 -0.02987 -0.02985 -1.78427 D8 -2.61868 0.00001 0.00000 -0.01596 -0.01612 -2.63481 D9 0.01533 -0.00018 0.00000 -0.01269 -0.01275 0.00257 D10 1.88228 -0.00031 0.00000 -0.02331 -0.02348 1.85880 D11 1.83096 0.00004 0.00000 -0.03105 -0.03096 1.80000 D12 -1.81821 -0.00016 0.00000 -0.02778 -0.02759 -1.84580 D13 0.04874 -0.00028 0.00000 -0.03839 -0.03832 0.01042 D14 -2.70013 0.00016 0.00000 0.01460 0.01456 -2.68557 D15 0.43669 0.00018 0.00000 0.01552 0.01558 0.45227 D16 -0.02160 0.00003 0.00000 0.00909 0.00925 -0.01235 D17 3.11522 0.00005 0.00000 0.01000 0.01026 3.12548 D18 1.91787 -0.00004 0.00000 0.01669 0.01657 1.93444 D19 -1.22849 -0.00002 0.00000 0.01760 0.01758 -1.21091 D20 1.15330 0.00025 0.00000 0.03324 0.03330 1.18661 D21 -0.96238 0.00000 0.00000 0.03295 0.03295 -0.92943 D22 -3.02233 -0.00003 0.00000 0.03346 0.03346 -2.98887 D23 -1.08029 0.00014 0.00000 0.03478 0.03484 -1.04545 D24 3.08722 -0.00011 0.00000 0.03449 0.03448 3.12170 D25 1.02727 -0.00013 0.00000 0.03500 0.03500 1.06227 D26 -3.01924 0.00083 0.00000 0.03242 0.03241 -2.98683 D27 1.14827 0.00057 0.00000 0.03213 0.03205 1.18032 D28 -0.91169 0.00055 0.00000 0.03264 0.03257 -0.87912 D29 -0.00418 0.00023 0.00000 0.01212 0.01218 0.00800 D30 3.13277 0.00029 0.00000 0.02004 0.01996 -3.13046 D31 2.66488 -0.00005 0.00000 0.01408 0.01422 2.67910 D32 -0.48135 0.00000 0.00000 0.02200 0.02199 -0.45936 D33 -1.96210 0.00046 0.00000 0.01897 0.01932 -1.94278 D34 1.17485 0.00052 0.00000 0.02689 0.02710 1.20195 D35 0.99311 0.00027 0.00000 0.03422 0.03413 1.02724 D36 3.10800 0.00042 0.00000 0.03513 0.03513 -3.14005 D37 -1.11132 0.00004 0.00000 0.03093 0.03090 -1.08042 D38 -1.23614 0.00017 0.00000 0.03250 0.03243 -1.20370 D39 0.87876 0.00032 0.00000 0.03341 0.03343 0.91219 D40 2.94262 -0.00006 0.00000 0.02921 0.02920 2.97182 D41 2.94225 -0.00028 0.00000 0.02873 0.02864 2.97089 D42 -1.22605 -0.00013 0.00000 0.02964 0.02963 -1.19641 D43 0.83782 -0.00051 0.00000 0.02544 0.02540 0.86322 D44 1.55769 0.00084 0.00000 -0.02112 -0.02133 1.53636 D45 -1.57900 0.00077 0.00000 -0.02951 -0.02953 -1.60853 D46 -1.48911 -0.00035 0.00000 -0.03082 -0.03093 -1.52004 D47 1.65753 -0.00038 0.00000 -0.03182 -0.03202 1.62551 D48 0.83901 -0.00028 0.00000 0.03523 0.03511 0.87412 D49 -0.94449 0.00024 0.00000 0.04328 0.04351 -0.90098 D50 -1.18658 -0.00015 0.00000 -0.00989 -0.00962 -1.19620 D51 1.79056 -0.00020 0.00000 -0.01308 -0.01292 1.77764 D52 -2.94584 -0.00001 0.00000 -0.00398 -0.00385 -2.94968 D53 0.03131 -0.00005 0.00000 -0.00717 -0.00715 0.02416 D54 0.60960 0.00016 0.00000 -0.01001 -0.00997 0.59963 D55 -2.69644 0.00012 0.00000 -0.01321 -0.01327 -2.70971 D56 -1.02235 0.00029 0.00000 0.00609 0.00635 -1.01601 D57 -3.03696 0.00020 0.00000 0.00842 0.00846 -3.02850 D58 1.13928 0.00003 0.00000 0.00993 0.00979 1.14907 D59 -2.75367 0.00010 0.00000 0.01105 0.01135 -2.74232 D60 1.51491 0.00001 0.00000 0.01339 0.01346 1.52837 D61 -0.59203 -0.00016 0.00000 0.01490 0.01479 -0.57724 D62 0.78483 0.00015 0.00000 0.00387 0.00410 0.78894 D63 -1.22977 0.00006 0.00000 0.00620 0.00622 -1.22355 D64 2.94647 -0.00011 0.00000 0.00771 0.00755 2.95402 D65 -0.00114 0.00013 0.00000 0.00321 0.00325 0.00211 D66 2.95842 0.00032 0.00000 0.01593 0.01583 2.97425 D67 -2.97868 0.00012 0.00000 0.00614 0.00628 -2.97240 D68 -0.01912 0.00031 0.00000 0.01886 0.01886 -0.00026 D69 1.20613 -0.00013 0.00000 -0.00856 -0.00880 1.19732 D70 2.95272 0.00000 0.00000 -0.00378 -0.00395 2.94877 D71 -0.59856 -0.00001 0.00000 -0.00147 -0.00154 -0.60010 D72 -1.75301 -0.00025 0.00000 -0.02100 -0.02111 -1.77413 D73 -0.00642 -0.00013 0.00000 -0.01621 -0.01626 -0.02268 D74 2.72549 -0.00013 0.00000 -0.01390 -0.01385 2.71164 D75 -1.15709 0.00007 0.00000 0.00316 0.00318 -1.15391 D76 1.00569 -0.00032 0.00000 0.00493 0.00445 1.01013 D77 3.01960 -0.00004 0.00000 0.00395 0.00380 3.02340 D78 0.56402 0.00012 0.00000 0.00675 0.00679 0.57080 D79 2.72679 -0.00027 0.00000 0.00852 0.00805 2.73484 D80 -1.54249 0.00000 0.00000 0.00754 0.00741 -1.53508 D81 -2.96810 0.00015 0.00000 0.00826 0.00840 -2.95971 D82 -0.80533 -0.00024 0.00000 0.01003 0.00966 -0.79567 D83 1.20858 0.00004 0.00000 0.00905 0.00902 1.21760 D84 0.40476 0.00055 0.00000 -0.02727 -0.02704 0.37772 D85 2.43419 0.00016 0.00000 -0.03275 -0.03242 2.40177 D86 -1.79046 0.00012 0.00000 -0.03166 -0.03122 -1.82168 D87 0.01757 -0.00001 0.00000 -0.01306 -0.01298 0.00458 D88 -2.15049 -0.00006 0.00000 -0.01232 -0.01217 -2.16266 D89 2.10402 -0.00003 0.00000 -0.01216 -0.01213 2.09188 D90 2.18552 0.00015 0.00000 -0.01302 -0.01302 2.17250 D91 0.01746 0.00011 0.00000 -0.01228 -0.01221 0.00526 D92 -2.01122 0.00013 0.00000 -0.01212 -0.01217 -2.02339 D93 -2.07252 0.00018 0.00000 -0.01014 -0.01011 -2.08263 D94 2.04261 0.00013 0.00000 -0.00940 -0.00930 2.03332 D95 0.01393 0.00016 0.00000 -0.00924 -0.00926 0.00467 D96 -0.31386 -0.00014 0.00000 -0.03913 -0.03957 -0.35343 D97 1.88800 -0.00062 0.00000 -0.04155 -0.04215 1.84585 D98 -2.33604 -0.00046 0.00000 -0.04098 -0.04147 -2.37751 Item Value Threshold Converged? Maximum Force 0.003976 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.109322 0.001800 NO RMS Displacement 0.022347 0.001200 NO Predicted change in Energy=-1.922759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040698 0.059823 0.342861 2 6 0 0.242113 0.727155 -1.033003 3 1 0 -0.133872 1.367692 -1.834350 4 6 0 0.284775 -0.682316 -1.050510 5 1 0 -0.047975 -1.324587 -1.869438 6 6 0 1.424954 -1.092753 -0.186390 7 6 0 1.357933 1.185482 -0.161228 8 8 0 1.915197 -2.161463 0.141080 9 8 0 1.785729 2.274026 0.187945 10 6 0 -1.369698 -1.399710 0.158523 11 6 0 -2.317728 -0.751548 -0.632331 12 6 0 -2.354481 0.644328 -0.605146 13 6 0 -1.439008 1.309892 0.209620 14 1 0 -1.182593 -2.478876 0.034977 15 1 0 -2.907914 -1.309138 -1.373677 16 1 0 -2.973767 1.198523 -1.325027 17 1 0 -1.307766 2.401359 0.128248 18 6 0 -0.988754 -0.820688 1.476807 19 1 0 0.027523 -1.188058 1.786037 20 1 0 -1.713749 -1.220948 2.240091 21 6 0 -1.024303 0.700871 1.504503 22 1 0 -0.023937 1.102943 1.822566 23 1 0 -1.762933 1.038909 2.284638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360772 0.000000 3 H 3.343580 1.092616 0.000000 4 C 2.361254 1.410225 2.234323 0.000000 5 H 3.342665 2.234596 2.693877 1.092647 0.000000 6 C 1.409850 2.329792 3.346565 1.488345 2.248536 7 C 1.409745 1.488324 2.249005 2.330485 3.345894 8 O 2.233960 3.538615 4.533866 2.503206 2.931993 9 O 2.234212 2.503252 2.931891 3.539292 4.532693 10 C 3.714165 2.922538 3.627302 2.171105 2.421822 11 C 4.539295 2.983268 3.271888 2.636795 2.647751 12 C 4.534089 2.632911 2.639185 2.987307 3.285578 13 C 3.699836 2.170222 2.425805 2.920316 3.632896 14 H 4.114534 3.667289 4.403440 2.561070 2.499308 15 H 5.413808 3.766327 3.882389 3.269649 2.902632 16 H 5.405863 3.263334 2.890161 3.772401 3.901631 17 H 4.091584 2.559997 2.509638 3.665338 4.411405 18 C 3.352419 3.195309 4.059999 2.833435 3.512312 19 H 2.773597 3.414833 4.434536 2.892742 3.658803 20 H 4.397242 4.281781 5.079187 3.887452 4.435513 21 C 3.339849 2.836096 3.519298 3.186689 4.054526 22 H 2.745969 2.892451 3.668135 3.396619 4.418639 23 H 4.381406 3.888977 4.441621 4.275387 5.077749 6 7 8 9 10 6 C 0.000000 7 C 2.279359 0.000000 8 O 1.220539 3.406460 0.000000 9 O 3.406682 1.220598 4.437625 0.000000 10 C 2.832537 3.771661 3.372107 4.842925 0.000000 11 C 3.784568 4.181448 4.528098 5.163846 1.394391 12 C 4.180542 3.777820 5.163280 4.519541 2.393967 13 C 3.759230 2.824161 4.827597 3.365852 2.710969 14 H 2.961358 4.463215 3.115816 5.605748 1.102213 15 H 4.497802 5.088282 5.126729 6.108029 2.173005 16 H 5.088731 4.485334 6.110723 5.108678 3.394816 17 H 4.446973 2.944164 5.586322 3.096690 3.801694 18 C 2.943846 3.494970 3.466233 4.351571 1.489381 19 H 2.419167 3.345971 2.686394 4.198954 2.155417 20 H 3.969346 4.581754 4.296471 5.354670 2.117369 21 C 3.474920 2.946957 4.323487 3.479141 2.518611 22 H 3.310026 2.419052 4.152587 2.705237 3.292929 23 H 4.562081 3.967814 5.325961 4.302864 3.259119 11 12 13 14 15 11 C 0.000000 12 C 1.396624 0.000000 13 C 2.393859 1.394600 0.000000 14 H 2.171980 3.396687 3.801449 0.000000 15 H 1.099464 2.170934 3.394676 2.515816 0.000000 16 H 2.170943 1.099489 2.173252 4.310590 2.508997 17 H 3.396958 2.172702 1.102337 4.882731 4.310921 18 C 2.493875 2.888946 2.519497 2.205909 3.470882 19 H 3.396947 3.840487 3.297812 2.489338 4.314539 20 H 2.972530 3.461960 3.256293 2.593653 3.806984 21 C 2.889382 2.494633 1.489836 3.506474 3.983974 22 H 3.837595 3.396403 2.155656 4.167420 4.934717 23 H 3.467310 2.975983 2.117560 4.215754 4.495283 16 17 18 19 20 16 H 0.000000 17 H 2.516819 0.000000 18 C 3.983436 3.507416 0.000000 19 H 4.937837 4.173150 1.124012 0.000000 20 H 4.489048 4.212578 1.126246 1.799799 0.000000 21 C 3.471931 2.205921 1.522227 2.180288 2.170211 22 H 4.314855 2.490947 2.179628 2.291870 2.903492 23 H 3.810679 2.591035 2.170264 2.900641 2.260831 21 22 23 21 C 0.000000 22 H 1.124081 0.000000 23 H 1.126256 1.800477 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 8 0 -2.077073 0.007551 0.275104 2 6 0 -0.295214 -0.708226 -1.098171 3 1 0 0.062807 -1.353786 -1.903703 4 6 0 -0.289485 0.701981 -1.102509 5 1 0 0.069353 1.340065 -1.913657 6 6 0 -1.419451 1.143211 -0.240149 7 6 0 -1.430629 -1.136117 -0.236283 8 8 0 -1.874513 2.225009 0.095035 9 8 0 -1.897279 -2.212555 0.100434 10 6 0 1.382229 1.350914 0.121400 11 6 0 2.311635 0.678016 -0.670899 12 6 0 2.300416 -0.718492 -0.656785 13 6 0 1.358429 -1.359829 0.147116 14 1 0 1.232844 2.436967 0.007184 15 1 0 2.924448 1.221920 -1.404008 16 1 0 2.904122 -1.286869 -1.378839 17 1 0 1.190311 -2.445347 0.054743 18 6 0 0.974775 0.773039 1.432240 19 1 0 -0.029930 1.172151 1.739942 20 1 0 1.709044 1.141070 2.202844 21 6 0 0.958046 -0.749036 1.445667 22 1 0 -0.057156 -1.119508 1.754976 23 1 0 1.680568 -1.119461 2.226180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198839 0.8808437 0.6754741 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 470.5444140825 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.011418 0.000515 -0.010875 Ang= -1.81 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) = -0.504154715342E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 8 -0.000364920 -0.000010746 -0.000276095 2 6 0.000120925 -0.000176826 0.000195744 3 1 0.000073169 0.000018693 0.000065482 4 6 0.000116514 0.000225083 0.000086759 5 1 0.000027211 0.000029478 0.000055619 6 6 0.000029232 -0.000054777 -0.000008691 7 6 0.000041476 0.000063853 -0.000022521 8 8 0.000023975 -0.000011593 0.000012229 9 8 -0.000079964 -0.000147169 0.000011020 10 6 0.000024238 -0.000074371 -0.000196867 11 6 -0.000053011 -0.000168122 0.000079455 12 6 0.000193760 0.000220546 0.000095577 13 6 -0.000088978 -0.000024677 -0.000100281 14 1 0.000037656 -0.000015279 -0.000002589 15 1 0.000022485 -0.000019315 -0.000027320 16 1 0.000001778 0.000029159 0.000026727 17 1 -0.000021055 -0.000057109 -0.000033412 18 6 -0.000070900 0.000174459 0.000279461 19 1 0.000028810 0.000021497 -0.000178271 20 1 -0.000024171 0.000009821 0.000025951 21 6 -0.000038053 -0.000067078 0.000064891 22 1 -0.000045596 0.000053270 -0.000163685 23 1 0.000045418 -0.000018798 0.000010818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364920 RMS 0.000108859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235117 RMS 0.000052336 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 28 29 34 39 40 45 46 47 48 51 52 53 54 55 56 57 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07268 0.00102 0.00268 0.00475 0.00573 Eigenvalues --- 0.00960 0.01089 0.01358 0.01567 0.02237 Eigenvalues --- 0.02370 0.02548 0.02726 0.02953 0.03283 Eigenvalues --- 0.03473 0.03527 0.03684 0.04666 0.05045 Eigenvalues --- 0.05238 0.05905 0.06710 0.06863 0.07019 Eigenvalues --- 0.07327 0.07413 0.07996 0.08326 0.09627 Eigenvalues --- 0.09853 0.10924 0.12219 0.14496 0.15707 Eigenvalues --- 0.16166 0.18603 0.18896 0.19149 0.21801 Eigenvalues --- 0.27496 0.28749 0.30032 0.31934 0.33366 Eigenvalues --- 0.33926 0.35385 0.35862 0.35896 0.36181 Eigenvalues --- 0.36336 0.36865 0.37000 0.37223 0.38932 Eigenvalues --- 0.39390 0.47909 0.48712 0.55523 0.56775 Eigenvalues --- 0.65208 1.01749 1.037091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51447 0.50822 0.17398 0.14679 -0.14173 D71 D55 D78 D54 R17 1 0.13694 -0.13617 -0.13471 -0.13403 0.13296 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04232 -0.00172 0.00006 -0.07268 2 R2 0.04238 -0.00187 0.00010 0.00102 3 R3 -0.00303 -0.00560 0.00005 0.00268 4 R4 0.02805 -0.10579 -0.00002 0.00475 5 R5 0.00800 -0.01926 -0.00001 0.00573 6 R6 -0.34865 0.50822 -0.00002 0.00960 7 R7 -0.00304 -0.00586 0.00000 0.01089 8 R8 0.00771 -0.02129 0.00002 0.01358 9 R9 -0.38377 0.51447 0.00000 0.01567 10 R10 -0.00337 -0.00313 -0.00002 0.02237 11 R11 -0.00248 -0.00246 0.00001 0.02370 12 R12 0.29064 0.04579 -0.00003 0.02548 13 R13 0.25239 0.01836 -0.00002 0.02726 14 R14 0.04453 -0.09391 -0.00003 0.02953 15 R15 -0.00581 -0.00153 0.00002 0.03283 16 R16 0.01408 -0.01613 0.00001 0.03473 17 R17 -0.22865 0.13296 0.00002 0.03527 18 R18 -0.00730 0.00524 0.00001 0.03684 19 R19 0.04674 -0.09539 0.00002 0.04666 20 R20 -0.00731 0.00701 0.00003 0.05045 21 R21 -0.00584 0.00319 -0.00007 0.05238 22 R22 0.01805 0.01286 -0.00010 0.05905 23 R23 -0.01374 0.00284 0.00001 0.06710 24 R24 -0.01162 0.00887 -0.00003 0.06863 25 R25 -0.15095 0.06036 0.00005 0.07019 26 R26 -0.01581 0.00988 -0.00004 0.07327 27 R27 -0.01162 0.01817 -0.00001 0.07413 28 A1 0.04748 -0.00651 0.00012 0.07996 29 A2 0.02198 0.05134 0.00001 0.08326 30 A3 -0.10770 0.00732 0.00001 0.09627 31 A4 0.01206 -0.10173 -0.00009 0.09853 32 A5 0.02010 0.01935 0.00003 0.10924 33 A6 0.04020 -0.00996 0.00003 0.12219 34 A7 0.07179 -0.03848 0.00005 0.14496 35 A8 0.01735 0.04639 0.00000 0.15707 36 A9 0.02090 0.01952 -0.00004 0.16166 37 A10 0.01015 -0.00298 0.00012 0.18603 38 A11 -0.10279 0.00023 0.00000 0.18896 39 A12 0.03094 -0.08826 -0.00003 0.19149 40 A13 0.07968 -0.03623 -0.00027 0.21801 41 A14 -0.04570 -0.01540 0.00002 0.27496 42 A15 0.05721 -0.00462 0.00013 0.28749 43 A16 -0.01133 0.02007 0.00012 0.30032 44 A17 -0.04549 -0.01602 0.00014 0.31934 45 A18 0.05743 -0.00467 -0.00019 0.33366 46 A19 -0.01172 0.02069 -0.00016 0.33926 47 A20 -0.07545 0.05542 0.00000 0.35385 48 A21 -0.05361 0.04855 0.00001 0.35862 49 A22 0.03854 -0.06583 -0.00002 0.35896 50 A23 0.03393 -0.01947 0.00009 0.36181 51 A24 0.02430 -0.05430 0.00003 0.36336 52 A25 0.04478 0.02281 -0.00007 0.36865 53 A26 -0.11599 0.03213 -0.00008 0.37000 54 A27 0.03274 0.00064 0.00004 0.37223 55 A28 0.03997 0.02742 -0.00004 0.38932 56 A29 -0.01581 0.00275 -0.00004 0.39390 57 A30 -0.02190 -0.03006 0.00028 0.47909 58 A31 0.04230 0.01822 0.00006 0.48712 59 A32 -0.02271 -0.02739 -0.00002 0.55523 60 A33 -0.01727 0.00398 -0.00003 0.56775 61 A34 0.02424 -0.05762 -0.00031 0.65208 62 A35 0.06378 -0.04574 -0.00011 1.01749 63 A36 0.01074 -0.05950 -0.00006 1.03709 64 A37 0.04549 0.02269 0.000001000.00000 65 A38 -0.11915 0.03227 0.000001000.00000 66 A39 0.03459 0.00943 0.000001000.00000 67 A40 0.00188 0.00334 0.000001000.00000 68 A41 -0.00337 -0.01861 0.000001000.00000 69 A42 0.02827 0.02122 0.000001000.00000 70 A43 0.00607 -0.00594 0.000001000.00000 71 A44 -0.03380 0.00050 0.000001000.00000 72 A45 0.00053 -0.00288 0.000001000.00000 73 A46 -0.07775 0.04311 0.000001000.00000 74 A47 0.02740 0.01393 0.000001000.00000 75 A48 0.00350 0.00147 0.000001000.00000 76 A49 -0.00175 -0.01458 0.000001000.00000 77 A50 -0.03408 0.00862 0.000001000.00000 78 A51 0.00047 -0.01040 0.000001000.00000 79 A52 0.00398 -0.00082 0.000001000.00000 80 A53 -0.08431 0.05106 0.000001000.00000 81 D1 -0.14046 0.04407 0.000001000.00000 82 D2 -0.07972 0.06055 0.000001000.00000 83 D3 0.14124 -0.05087 0.000001000.00000 84 D4 0.07913 -0.04959 0.000001000.00000 85 D5 -0.00311 0.01581 0.000001000.00000 86 D6 -0.16343 0.14679 0.000001000.00000 87 D7 -0.06084 0.11294 0.000001000.00000 88 D8 0.16174 -0.14173 0.000001000.00000 89 D9 0.00143 -0.01076 0.000001000.00000 90 D10 0.10402 -0.04461 0.000001000.00000 91 D11 0.05637 -0.10241 0.000001000.00000 92 D12 -0.10395 0.02857 0.000001000.00000 93 D13 -0.00135 -0.00528 0.000001000.00000 94 D14 0.02450 -0.12383 0.000001000.00000 95 D15 0.10328 -0.12555 0.000001000.00000 96 D16 -0.08752 0.03823 0.000001000.00000 97 D17 -0.00874 0.03651 0.000001000.00000 98 D18 -0.00956 0.01801 0.000001000.00000 99 D19 0.06922 0.01630 0.000001000.00000 100 D20 0.10392 0.01311 0.000001000.00000 101 D21 0.04465 0.00669 0.000001000.00000 102 D22 -0.01119 0.02359 0.000001000.00000 103 D23 0.06596 0.00037 0.000001000.00000 104 D24 0.00669 -0.00606 0.000001000.00000 105 D25 -0.04915 0.01085 0.000001000.00000 106 D26 0.00333 -0.00235 0.000001000.00000 107 D27 -0.05594 -0.00877 0.000001000.00000 108 D28 -0.11178 0.00813 0.000001000.00000 109 D29 0.08529 -0.01999 0.000001000.00000 110 D30 0.00827 -0.04080 0.000001000.00000 111 D31 -0.02537 0.11780 0.000001000.00000 112 D32 -0.10240 0.09699 0.000001000.00000 113 D33 0.03620 -0.00835 0.000001000.00000 114 D34 -0.04083 -0.02916 0.000001000.00000 115 D35 -0.05918 0.00290 0.000001000.00000 116 D36 -0.00179 0.01127 0.000001000.00000 117 D37 0.04725 -0.00638 0.000001000.00000 118 D38 -0.09229 -0.01166 0.000001000.00000 119 D39 -0.03491 -0.00329 0.000001000.00000 120 D40 0.01414 -0.02094 0.000001000.00000 121 D41 -0.00093 0.00863 0.000001000.00000 122 D42 0.05646 0.01700 0.000001000.00000 123 D43 0.10550 -0.00065 0.000001000.00000 124 D44 -0.03982 -0.00185 0.000001000.00000 125 D45 0.04108 0.02003 0.000001000.00000 126 D46 0.02385 -0.00370 0.000001000.00000 127 D47 -0.05890 -0.00188 0.000001000.00000 128 D48 0.07400 0.00181 0.000001000.00000 129 D49 -0.05344 -0.00798 0.000001000.00000 130 D50 0.04559 -0.03733 0.000001000.00000 131 D51 0.05879 -0.03948 0.000001000.00000 132 D52 -0.02462 0.02182 0.000001000.00000 133 D53 -0.01142 0.01967 0.000001000.00000 134 D54 0.07594 -0.13403 0.000001000.00000 135 D55 0.08914 -0.13617 0.000001000.00000 136 D56 -0.01303 0.00629 0.000001000.00000 137 D57 -0.01933 0.02197 0.000001000.00000 138 D58 -0.03518 0.02528 0.000001000.00000 139 D59 -0.04265 0.10835 0.000001000.00000 140 D60 -0.04896 0.12403 0.000001000.00000 141 D61 -0.06480 0.12733 0.000001000.00000 142 D62 0.04866 -0.04521 0.000001000.00000 143 D63 0.04236 -0.02953 0.000001000.00000 144 D64 0.02651 -0.02622 0.000001000.00000 145 D65 0.00082 0.00170 0.000001000.00000 146 D66 0.01447 -0.03203 0.000001000.00000 147 D67 -0.01291 0.00059 0.000001000.00000 148 D68 0.00075 -0.03314 0.000001000.00000 149 D69 -0.07159 0.03905 0.000001000.00000 150 D70 0.02482 -0.04599 0.000001000.00000 151 D71 -0.07727 0.13694 0.000001000.00000 152 D72 -0.08478 0.07610 0.000001000.00000 153 D73 0.01163 -0.00894 0.000001000.00000 154 D74 -0.09045 0.17398 0.000001000.00000 155 D75 0.06379 -0.03925 0.000001000.00000 156 D76 0.04186 -0.01643 0.000001000.00000 157 D77 0.04743 -0.02477 0.000001000.00000 158 D78 0.06729 -0.13471 0.000001000.00000 159 D79 0.04536 -0.11189 0.000001000.00000 160 D80 0.05093 -0.12023 0.000001000.00000 161 D81 -0.02556 0.04267 0.000001000.00000 162 D82 -0.04749 0.06548 0.000001000.00000 163 D83 -0.04192 0.05715 0.000001000.00000 164 D84 -0.08051 0.06175 0.000001000.00000 165 D85 -0.08016 0.03819 0.000001000.00000 166 D86 -0.09379 0.03167 0.000001000.00000 167 D87 -0.00221 0.00616 0.000001000.00000 168 D88 -0.00061 -0.01268 0.000001000.00000 169 D89 0.01362 -0.01058 0.000001000.00000 170 D90 -0.00506 0.02658 0.000001000.00000 171 D91 -0.00346 0.00774 0.000001000.00000 172 D92 0.01077 0.00984 0.000001000.00000 173 D93 -0.01658 0.01804 0.000001000.00000 174 D94 -0.01497 -0.00080 0.000001000.00000 175 D95 -0.00075 0.00130 0.000001000.00000 176 D96 0.04321 -0.05047 0.000001000.00000 177 D97 0.05634 -0.02527 0.000001000.00000 178 D98 0.04129 -0.03355 0.000001000.00000 RFO step: Lambda0=4.444243538D-08 Lambda=-1.22338185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848397 RMS(Int)= 0.00005925 Iteration 2 RMS(Cart)= 0.00005726 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66423 -0.00020 0.00000 -0.00043 -0.00040 2.66383 R2 2.66403 -0.00018 0.00000 -0.00039 -0.00036 2.66367 R3 2.06474 -0.00006 0.00000 -0.00016 -0.00016 2.06459 R4 2.66494 -0.00010 0.00000 -0.00043 -0.00045 2.66448 R5 2.81253 -0.00024 0.00000 -0.00082 -0.00082 2.81170 R6 4.10113 0.00001 0.00000 -0.00010 -0.00014 4.10099 R7 2.06480 -0.00007 0.00000 -0.00028 -0.00028 2.06453 R8 2.81257 -0.00015 0.00000 -0.00068 -0.00067 2.81189 R9 4.10279 0.00000 0.00000 -0.00126 -0.00128 4.10151 R10 2.30648 0.00001 0.00000 0.00013 0.00016 2.30665 R11 2.30660 -0.00010 0.00000 -0.00007 -0.00003 2.30656 R12 5.07655 -0.00001 0.00000 0.02402 0.02403 5.10058 R13 5.11216 -0.00009 0.00000 -0.02960 -0.02960 5.08256 R14 2.63502 -0.00006 0.00000 -0.00046 -0.00045 2.63457 R15 2.08288 0.00002 0.00000 0.00016 0.00016 2.08304 R16 2.81452 0.00012 0.00000 0.00161 0.00159 2.81612 R17 2.63924 0.00015 0.00000 0.00046 0.00048 2.63972 R18 2.07769 0.00002 0.00000 0.00003 0.00003 2.07772 R19 2.63541 -0.00022 0.00000 -0.00095 -0.00094 2.63447 R20 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R21 2.08311 -0.00006 0.00000 -0.00028 -0.00028 2.08283 R22 2.81538 -0.00003 0.00000 -0.00052 -0.00053 2.81485 R23 2.12407 -0.00003 0.00000 -0.00002 -0.00003 2.12404 R24 2.12830 0.00003 0.00000 -0.00002 -0.00002 2.12828 R25 2.87659 -0.00009 0.00000 -0.00051 -0.00054 2.87605 R26 2.12421 -0.00011 0.00000 -0.00017 -0.00018 2.12403 R27 2.12832 -0.00003 0.00000 -0.00023 -0.00023 2.12808 A1 1.88286 0.00019 0.00000 0.00110 0.00110 1.88396 A2 2.19843 0.00001 0.00000 0.00043 0.00043 2.19886 A3 2.10256 -0.00006 0.00000 -0.00155 -0.00155 2.10100 A4 1.56676 -0.00001 0.00000 -0.00350 -0.00347 1.56329 A5 1.86751 0.00003 0.00000 -0.00026 -0.00025 1.86725 A6 1.87435 0.00001 0.00000 0.00149 0.00146 1.87581 A7 1.73420 0.00002 0.00000 0.00536 0.00533 1.73954 A8 2.19887 0.00000 0.00000 -0.00019 -0.00020 2.19867 A9 1.86668 0.00004 0.00000 0.00099 0.00100 1.86768 A10 1.87579 0.00001 0.00000 -0.00117 -0.00120 1.87459 A11 2.10174 -0.00005 0.00000 -0.00016 -0.00016 2.10157 A12 1.56187 -0.00001 0.00000 0.00273 0.00275 1.56462 A13 1.74096 0.00000 0.00000 -0.00336 -0.00337 1.73758 A14 1.90401 -0.00015 0.00000 -0.00133 -0.00135 1.90266 A15 2.02604 0.00007 0.00000 0.00065 0.00068 2.02672 A16 2.35313 0.00008 0.00000 0.00068 0.00067 2.35380 A17 1.90356 -0.00011 0.00000 -0.00048 -0.00050 1.90306 A18 2.02647 0.00008 0.00000 0.00033 0.00037 2.02684 A19 2.35316 0.00003 0.00000 0.00016 0.00013 2.35328 A20 1.12051 -0.00003 0.00000 -0.01147 -0.01149 1.10902 A21 1.10665 0.00001 0.00000 0.00900 0.00896 1.11561 A22 1.61948 0.00002 0.00000 -0.00148 -0.00146 1.61803 A23 1.70292 -0.00001 0.00000 -0.00004 -0.00003 1.70289 A24 1.74115 -0.00002 0.00000 0.00080 0.00075 1.74191 A25 2.10245 0.00001 0.00000 0.00037 0.00038 2.10282 A26 2.08886 -0.00003 0.00000 0.00032 0.00032 2.08918 A27 2.02243 0.00003 0.00000 -0.00038 -0.00038 2.02204 A28 2.06172 -0.00004 0.00000 -0.00034 -0.00035 2.06136 A29 2.10790 0.00000 0.00000 -0.00018 -0.00017 2.10773 A30 2.10119 0.00004 0.00000 0.00020 0.00020 2.10139 A31 2.06132 0.00003 0.00000 0.00043 0.00042 2.06174 A32 2.10117 0.00002 0.00000 0.00020 0.00020 2.10137 A33 2.10796 -0.00005 0.00000 -0.00030 -0.00030 2.10767 A34 1.61665 0.00001 0.00000 0.00259 0.00262 1.61926 A35 1.70255 0.00000 0.00000 0.00056 0.00057 1.70312 A36 1.74393 -0.00002 0.00000 -0.00274 -0.00278 1.74114 A37 2.10315 -0.00003 0.00000 -0.00073 -0.00073 2.10242 A38 2.08911 0.00002 0.00000 -0.00004 -0.00004 2.08907 A39 2.02169 0.00001 0.00000 0.00056 0.00057 2.02226 A40 1.92592 -0.00008 0.00000 -0.00206 -0.00205 1.92387 A41 1.87240 0.00004 0.00000 0.00083 0.00082 1.87322 A42 1.98093 -0.00001 0.00000 0.00043 0.00043 1.98136 A43 1.85399 0.00003 0.00000 0.00133 0.00136 1.85535 A44 1.92070 0.00003 0.00000 -0.00058 -0.00063 1.92007 A45 1.90485 -0.00001 0.00000 0.00018 0.00021 1.90505 A46 2.19604 0.00007 0.00000 -0.00174 -0.00182 2.19423 A47 1.98154 0.00002 0.00000 -0.00039 -0.00039 1.98115 A48 1.92563 -0.00005 0.00000 -0.00111 -0.00108 1.92455 A49 1.87213 0.00003 0.00000 0.00084 0.00082 1.87295 A50 1.91973 0.00000 0.00000 0.00066 0.00059 1.92033 A51 1.90491 -0.00001 0.00000 0.00022 0.00025 1.90516 A52 1.85490 0.00001 0.00000 -0.00020 -0.00017 1.85473 A53 2.18854 0.00005 0.00000 0.00776 0.00769 2.19623 D1 -0.01573 -0.00001 0.00000 -0.00129 -0.00128 -0.01701 D2 3.12338 -0.00001 0.00000 -0.00230 -0.00227 3.12111 D3 0.01734 0.00001 0.00000 -0.00112 -0.00113 0.01621 D4 -3.12129 0.00002 0.00000 -0.00140 -0.00143 -3.12272 D5 0.00531 -0.00001 0.00000 -0.00843 -0.00843 -0.00312 D6 2.64269 -0.00003 0.00000 -0.00716 -0.00714 2.63555 D7 -1.78427 0.00000 0.00000 -0.01101 -0.01101 -1.79528 D8 -2.63481 0.00003 0.00000 -0.00513 -0.00516 -2.63997 D9 0.00257 0.00001 0.00000 -0.00386 -0.00386 -0.00129 D10 1.85880 0.00003 0.00000 -0.00771 -0.00774 1.85106 D11 1.80000 -0.00001 0.00000 -0.01166 -0.01165 1.78835 D12 -1.84580 -0.00003 0.00000 -0.01039 -0.01036 -1.85616 D13 0.01042 -0.00001 0.00000 -0.01423 -0.01423 -0.00381 D14 -2.68557 0.00000 0.00000 0.00564 0.00563 -2.67994 D15 0.45227 -0.00001 0.00000 0.00600 0.00601 0.45827 D16 -0.01235 -0.00001 0.00000 0.00322 0.00323 -0.00912 D17 3.12548 -0.00002 0.00000 0.00358 0.00361 3.12909 D18 1.93444 0.00002 0.00000 0.00688 0.00685 1.94129 D19 -1.21091 0.00001 0.00000 0.00723 0.00723 -1.20368 D20 1.18661 0.00001 0.00000 0.01225 0.01226 1.19886 D21 -0.92943 0.00003 0.00000 0.01245 0.01244 -0.91699 D22 -2.98887 0.00003 0.00000 0.01237 0.01237 -2.97649 D23 -1.04545 0.00000 0.00000 0.01281 0.01282 -1.03263 D24 3.12170 0.00002 0.00000 0.01301 0.01301 3.13471 D25 1.06227 0.00002 0.00000 0.01293 0.01294 1.07520 D26 -2.98683 -0.00005 0.00000 0.01050 0.01051 -2.97633 D27 1.18032 -0.00002 0.00000 0.01070 0.01069 1.19101 D28 -0.87912 -0.00003 0.00000 0.01063 0.01062 -0.86850 D29 0.00800 0.00000 0.00000 0.00331 0.00330 0.01130 D30 -3.13046 0.00000 0.00000 0.00459 0.00456 -3.12589 D31 2.67910 0.00000 0.00000 0.00446 0.00447 2.68357 D32 -0.45936 0.00000 0.00000 0.00574 0.00573 -0.45363 D33 -1.94278 -0.00003 0.00000 0.00561 0.00565 -1.93713 D34 1.20195 -0.00002 0.00000 0.00689 0.00690 1.20885 D35 1.02724 -0.00001 0.00000 0.01226 0.01225 1.03949 D36 -3.14005 0.00000 0.00000 0.01236 0.01236 -3.12769 D37 -1.08042 0.00003 0.00000 0.01215 0.01214 -1.06829 D38 -1.20370 -0.00001 0.00000 0.01168 0.01167 -1.19203 D39 0.91219 0.00000 0.00000 0.01178 0.01178 0.92396 D40 2.97182 0.00003 0.00000 0.01156 0.01155 2.98337 D41 2.97089 0.00004 0.00000 0.01162 0.01161 2.98250 D42 -1.19641 0.00005 0.00000 0.01172 0.01172 -1.18469 D43 0.86322 0.00008 0.00000 0.01151 0.01150 0.87472 D44 1.53636 -0.00002 0.00000 -0.01031 -0.01032 1.52605 D45 -1.60853 -0.00003 0.00000 -0.01166 -0.01164 -1.62017 D46 -1.52004 -0.00001 0.00000 -0.01217 -0.01216 -1.53220 D47 1.62551 -0.00001 0.00000 -0.01255 -0.01256 1.61295 D48 0.87412 -0.00002 0.00000 0.01939 0.01938 0.89350 D49 -0.90098 0.00002 0.00000 0.01699 0.01702 -0.88396 D50 -1.19620 0.00003 0.00000 -0.00064 -0.00060 -1.19680 D51 1.77764 0.00000 0.00000 -0.00277 -0.00274 1.77490 D52 -2.94968 0.00003 0.00000 0.00024 0.00026 -2.94942 D53 0.02416 -0.00001 0.00000 -0.00188 -0.00188 0.02228 D54 0.59963 0.00001 0.00000 -0.00054 -0.00054 0.59910 D55 -2.70971 -0.00002 0.00000 -0.00266 -0.00267 -2.71239 D56 -1.01601 0.00002 0.00000 0.00587 0.00591 -1.01009 D57 -3.02850 0.00000 0.00000 0.00489 0.00491 -3.02359 D58 1.14907 -0.00001 0.00000 0.00383 0.00382 1.15289 D59 -2.74232 0.00002 0.00000 0.00705 0.00709 -2.73523 D60 1.52837 0.00000 0.00000 0.00607 0.00609 1.53446 D61 -0.57724 -0.00001 0.00000 0.00501 0.00500 -0.57224 D62 0.78894 0.00001 0.00000 0.00614 0.00617 0.79511 D63 -1.22355 -0.00001 0.00000 0.00516 0.00516 -1.21839 D64 2.95402 -0.00002 0.00000 0.00410 0.00407 2.95809 D65 0.00211 -0.00002 0.00000 -0.00237 -0.00236 -0.00026 D66 2.97425 -0.00002 0.00000 -0.00023 -0.00024 2.97400 D67 -2.97240 0.00002 0.00000 -0.00021 -0.00020 -2.97260 D68 -0.00026 0.00001 0.00000 0.00193 0.00193 0.00166 D69 1.19732 -0.00001 0.00000 -0.00150 -0.00154 1.19578 D70 2.94877 -0.00001 0.00000 0.00062 0.00060 2.94936 D71 -0.60010 0.00000 0.00000 0.00015 0.00015 -0.59995 D72 -1.77413 -0.00002 0.00000 -0.00370 -0.00372 -1.77785 D73 -0.02268 -0.00002 0.00000 -0.00158 -0.00158 -0.02427 D74 2.71164 -0.00001 0.00000 -0.00205 -0.00203 2.70960 D75 -1.15391 0.00000 0.00000 0.00293 0.00294 -1.15096 D76 1.01013 -0.00002 0.00000 0.00267 0.00260 1.01274 D77 3.02340 -0.00002 0.00000 0.00232 0.00230 3.02569 D78 0.57080 0.00001 0.00000 0.00433 0.00434 0.57514 D79 2.73484 -0.00001 0.00000 0.00406 0.00400 2.73884 D80 -1.53508 -0.00001 0.00000 0.00371 0.00369 -1.53138 D81 -2.95971 0.00001 0.00000 0.00360 0.00362 -2.95608 D82 -0.79567 -0.00001 0.00000 0.00333 0.00328 -0.79238 D83 1.21760 -0.00001 0.00000 0.00298 0.00298 1.22058 D84 0.37772 -0.00003 0.00000 -0.01774 -0.01769 0.36003 D85 2.40177 -0.00001 0.00000 -0.01706 -0.01701 2.38476 D86 -1.82168 0.00001 0.00000 -0.01639 -0.01632 -1.83800 D87 0.00458 0.00001 0.00000 -0.00645 -0.00645 -0.00187 D88 -2.16266 0.00006 0.00000 -0.00523 -0.00521 -2.16786 D89 2.09188 0.00005 0.00000 -0.00549 -0.00548 2.08640 D90 2.17250 -0.00008 0.00000 -0.00929 -0.00931 2.16318 D91 0.00526 -0.00003 0.00000 -0.00806 -0.00807 -0.00281 D92 -2.02339 -0.00003 0.00000 -0.00833 -0.00835 -2.03173 D93 -2.08263 -0.00003 0.00000 -0.00791 -0.00791 -2.09054 D94 2.03332 0.00002 0.00000 -0.00668 -0.00667 2.02665 D95 0.00467 0.00001 0.00000 -0.00695 -0.00695 -0.00227 D96 -0.35343 -0.00002 0.00000 -0.01522 -0.01528 -0.36871 D97 1.84585 -0.00003 0.00000 -0.01604 -0.01612 1.82973 D98 -2.37751 -0.00003 0.00000 -0.01554 -0.01561 -2.39312 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.039210 0.001800 NO RMS Displacement 0.008483 0.001200 NO Predicted change in Energy=-6.076368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040708 0.046102 0.342481 2 6 0 0.244212 0.728598 -1.027058 3 1 0 -0.126076 1.375878 -1.825520 4 6 0 0.282713 -0.680609 -1.053698 5 1 0 -0.055087 -1.316425 -1.875395 6 6 0 1.423349 -1.101204 -0.195698 7 6 0 1.360044 1.177429 -0.151113 8 8 0 1.913488 -2.173498 0.120331 9 8 0 1.789025 2.262115 0.208392 10 6 0 -1.366142 -1.398250 0.161630 11 6 0 -2.316398 -0.755308 -0.630397 12 6 0 -2.356288 0.640816 -0.607632 13 6 0 -1.443984 1.311230 0.205860 14 1 0 -1.175951 -2.477375 0.041725 15 1 0 -2.904383 -1.316729 -1.370624 16 1 0 -2.977264 1.191498 -1.328723 17 1 0 -1.316372 2.402692 0.120775 18 6 0 -0.984389 -0.813416 1.478065 19 1 0 0.036321 -1.172971 1.781772 20 1 0 -1.703077 -1.217050 2.245511 21 6 0 -1.029542 0.707647 1.503050 22 1 0 -0.032641 1.117136 1.822196 23 1 0 -1.771819 1.042612 2.280867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359838 0.000000 3 H 3.341180 1.092532 0.000000 4 C 2.359654 1.409984 2.234269 0.000000 5 H 3.341827 2.234139 2.693700 1.092501 0.000000 6 C 1.409638 2.330171 3.345590 1.487990 2.247994 7 C 1.409553 1.487888 2.247571 2.329722 3.345901 8 O 2.234314 3.539088 4.532574 2.503295 2.931345 9 O 2.234287 2.502891 2.930842 3.538569 4.533086 10 C 3.704792 2.920565 3.630745 2.170427 2.423847 11 C 4.535760 2.985974 3.281430 2.634415 2.641667 12 C 4.537617 2.635569 2.645262 2.984873 3.276208 13 C 3.709756 2.170150 2.422306 2.921539 3.628392 14 H 4.099425 3.665708 4.408673 2.560472 2.505891 15 H 5.407953 3.770285 3.895645 3.265375 2.893662 16 H 5.411552 3.268514 2.900013 3.769334 3.889428 17 H 4.107634 2.560377 2.501843 3.666498 4.405379 18 C 3.343581 3.187932 4.055045 2.834257 3.516009 19 H 2.752320 3.398339 4.419905 2.888428 3.661121 20 H 4.385545 4.276352 5.077746 3.887919 4.439326 21 C 3.348283 2.832726 3.513142 3.191587 4.057133 22 H 2.763231 2.888920 3.658075 3.406186 4.426613 23 H 4.391553 3.886560 4.436434 4.279008 5.078064 6 7 8 9 10 6 C 0.000000 7 C 2.279948 0.000000 8 O 1.220625 3.407153 0.000000 9 O 3.407187 1.220579 4.438233 0.000000 10 C 2.827929 3.763511 3.370266 4.832757 0.000000 11 C 3.780783 4.181077 4.524024 5.163614 1.394154 12 C 4.182102 3.782523 5.165392 4.525277 2.393729 13 C 3.768645 2.829824 4.839759 3.369947 2.710959 14 H 2.950691 4.452645 3.105343 5.592998 1.102298 15 H 4.489562 5.088553 5.115553 6.109787 2.172702 16 H 5.089757 4.494352 6.110844 5.121178 3.394652 17 H 4.459093 2.956077 5.601206 3.109812 3.801487 18 C 2.946440 3.480525 3.477205 4.331604 1.490224 19 H 2.416482 3.318533 2.699110 4.165010 2.154650 20 H 3.968308 4.567280 4.302410 5.333781 2.118707 21 C 3.489178 2.943989 4.344460 3.469414 2.519427 22 H 3.333592 2.416020 4.184738 2.689574 3.295887 23 H 4.575852 3.967526 5.347221 4.296737 3.257843 11 12 13 14 15 11 C 0.000000 12 C 1.396879 0.000000 13 C 2.393953 1.394103 0.000000 14 H 2.172068 3.396758 3.801619 0.000000 15 H 1.099480 2.171301 3.394737 2.515811 0.000000 16 H 2.171280 1.099471 2.172608 4.310856 2.509636 17 H 3.396656 2.171684 1.102186 4.882726 4.310469 18 C 2.494641 2.889122 2.518701 2.206474 3.471992 19 H 3.395333 3.837141 3.293335 2.489747 4.313468 20 H 2.976611 3.466810 3.258758 2.592867 3.811759 21 C 2.889261 2.493933 1.489556 3.507317 3.983859 22 H 3.838855 3.395627 2.154555 4.171060 4.936062 23 H 3.464756 2.974301 2.117849 4.214157 4.492502 16 17 18 19 20 16 H 0.000000 17 H 2.515273 0.000000 18 C 3.983628 3.506537 0.000000 19 H 4.934328 4.168220 1.123996 0.000000 20 H 4.494420 4.215042 1.126235 1.800696 0.000000 21 C 3.470832 2.205932 1.521939 2.179558 2.170105 22 H 4.313309 2.489068 2.179744 2.291501 2.901375 23 H 3.808464 2.592923 2.170110 2.902977 2.260983 21 22 23 21 C 0.000000 22 H 1.123987 0.000000 23 H 1.126133 1.800187 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 8 0 -2.076821 -0.004306 0.274516 2 6 0 -0.290668 -0.703262 -1.100240 3 1 0 0.067610 -1.343113 -1.910088 4 6 0 -0.293997 0.706716 -1.098056 5 1 0 0.063813 1.350580 -1.904883 6 6 0 -1.428322 1.138005 -0.237003 7 6 0 -1.421897 -1.141933 -0.239020 8 8 0 -1.893315 2.215508 0.098697 9 8 0 -1.879585 -2.222703 0.096048 10 6 0 1.365774 1.357980 0.139591 11 6 0 2.303907 0.707861 -0.660982 12 6 0 2.308970 -0.688997 -0.666764 13 6 0 1.376025 -1.352937 0.128421 14 1 0 1.203092 2.443741 0.041017 15 1 0 2.909544 1.269458 -1.386702 16 1 0 2.919850 -1.240139 -1.396082 17 1 0 1.221777 -2.438906 0.020288 18 6 0 0.962693 0.756050 1.441886 19 1 0 -0.050349 1.134675 1.748082 20 1 0 1.687147 1.125841 2.220877 21 6 0 0.969899 -0.765860 1.435778 22 1 0 -0.038534 -1.156787 1.741697 23 1 0 1.699526 -1.135082 2.210048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200387 0.8808208 0.6753138 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 470.5578035197 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004203 0.000038 -0.003893 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504183007691E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 8 0.000262733 -0.000027667 0.000212695 2 6 -0.000132650 0.000047336 -0.000220684 3 1 -0.000060680 0.000010917 -0.000056671 4 6 -0.000151129 -0.000130741 -0.000106631 5 1 -0.000008398 -0.000040887 -0.000056756 6 6 0.000130395 -0.000070705 0.000030511 7 6 0.000126132 0.000126501 0.000076816 8 8 -0.000121331 0.000257205 0.000004825 9 8 0.000030213 -0.000126534 0.000028046 10 6 0.000137683 -0.000029119 0.000410506 11 6 -0.000049013 0.000152654 -0.000087641 12 6 -0.000250918 -0.000165338 -0.000140791 13 6 0.000070646 0.000155492 0.000081467 14 1 0.000016050 0.000042023 0.000018677 15 1 -0.000039134 0.000012431 0.000009775 16 1 0.000016791 -0.000015558 -0.000057846 17 1 0.000041591 0.000059846 0.000009411 18 6 -0.000077772 -0.000227681 -0.000233914 19 1 -0.000006774 -0.000034948 0.000008797 20 1 0.000045134 -0.000007719 -0.000068784 21 6 0.000029350 -0.000014647 0.000125039 22 1 0.000028355 0.000016292 -0.000015926 23 1 -0.000037275 0.000010848 0.000029077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410506 RMS 0.000115997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318726 RMS 0.000059684 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 39 40 45 46 47 48 51 52 53 54 55 56 57 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07274 0.00111 0.00293 0.00510 0.00571 Eigenvalues --- 0.00938 0.01101 0.01289 0.01550 0.02233 Eigenvalues --- 0.02365 0.02495 0.02697 0.02934 0.03221 Eigenvalues --- 0.03472 0.03524 0.03685 0.04647 0.04901 Eigenvalues --- 0.05195 0.05639 0.06712 0.06838 0.06970 Eigenvalues --- 0.07322 0.07387 0.07945 0.08324 0.09620 Eigenvalues --- 0.09850 0.10863 0.12222 0.14504 0.15708 Eigenvalues --- 0.16168 0.18580 0.18886 0.19151 0.21852 Eigenvalues --- 0.27493 0.28939 0.30084 0.32054 0.33454 Eigenvalues --- 0.34038 0.35382 0.35862 0.35897 0.36197 Eigenvalues --- 0.36342 0.36893 0.37025 0.37274 0.38951 Eigenvalues --- 0.39400 0.47960 0.48804 0.55519 0.56779 Eigenvalues --- 0.65235 1.01783 1.036451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51571 0.50766 0.17336 0.14914 -0.14153 D55 D71 D54 R17 D78 1 -0.13824 0.13513 -0.13404 0.13262 -0.13032 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04201 -0.00166 0.00002 -0.07274 2 R2 0.04254 -0.00169 -0.00003 0.00111 3 R3 -0.00303 -0.00567 0.00001 0.00293 4 R4 0.02839 -0.10580 -0.00004 0.00510 5 R5 0.00855 -0.01958 -0.00001 0.00571 6 R6 -0.34842 0.50766 0.00002 0.00938 7 R7 -0.00302 -0.00598 -0.00004 0.01101 8 R8 0.00765 -0.02130 -0.00002 0.01289 9 R9 -0.38490 0.51571 -0.00001 0.01550 10 R10 -0.00302 -0.00300 0.00002 0.02233 11 R11 -0.00285 -0.00243 -0.00001 0.02365 12 R12 0.28736 0.03631 0.00003 0.02495 13 R13 0.25619 0.02846 0.00001 0.02697 14 R14 0.04454 -0.09364 0.00001 0.02934 15 R15 -0.00587 -0.00141 -0.00002 0.03221 16 R16 0.01406 -0.01602 0.00000 0.03472 17 R17 -0.22851 0.13262 -0.00003 0.03524 18 R18 -0.00735 0.00530 0.00000 0.03685 19 R19 0.04725 -0.09595 0.00001 0.04647 20 R20 -0.00735 0.00689 -0.00002 0.04901 21 R21 -0.00584 0.00321 0.00001 0.05195 22 R22 0.01796 0.01314 -0.00002 0.05639 23 R23 -0.01382 0.00315 0.00003 0.06712 24 R24 -0.01168 0.00895 -0.00002 0.06838 25 R25 -0.15066 0.05954 0.00001 0.06970 26 R26 -0.01601 0.00971 -0.00001 0.07322 27 R27 -0.01165 0.01833 0.00003 0.07387 28 A1 0.04734 -0.00639 0.00004 0.07945 29 A2 0.02175 0.05114 -0.00001 0.08324 30 A3 -0.10722 0.00820 0.00003 0.09620 31 A4 0.01278 -0.10089 0.00003 0.09850 32 A5 0.01934 0.01965 0.00000 0.10863 33 A6 0.03972 -0.01016 -0.00006 0.12222 34 A7 0.07183 -0.04036 -0.00006 0.14504 35 A8 0.01707 0.04652 -0.00001 0.15708 36 A9 0.02136 0.01940 0.00004 0.16168 37 A10 0.01058 -0.00327 -0.00003 0.18580 38 A11 -0.10296 0.00040 0.00001 0.18886 39 A12 0.03091 -0.08696 0.00006 0.19151 40 A13 0.07957 -0.03824 0.00026 0.21852 41 A14 -0.04574 -0.01545 -0.00005 0.27493 42 A15 0.05758 -0.00459 -0.00028 0.28939 43 A16 -0.01158 0.02011 -0.00014 0.30084 44 A17 -0.04500 -0.01633 -0.00026 0.32054 45 A18 0.05687 -0.00436 0.00025 0.33454 46 A19 -0.01167 0.02068 -0.00024 0.34038 47 A20 -0.07371 0.05690 0.00001 0.35382 48 A21 -0.05468 0.05003 -0.00003 0.35862 49 A22 0.03896 -0.06618 0.00002 0.35897 50 A23 0.03380 -0.01934 -0.00013 0.36197 51 A24 0.02441 -0.05420 -0.00006 0.36342 52 A25 0.04475 0.02235 0.00011 0.36893 53 A26 -0.11604 0.03234 0.00011 0.37025 54 A27 0.03275 0.00082 -0.00013 0.37274 55 A28 0.03972 0.02758 0.00006 0.38951 56 A29 -0.01568 0.00259 -0.00001 0.39400 57 A30 -0.02169 -0.03036 -0.00021 0.47960 58 A31 0.04233 0.01768 -0.00001 0.48804 59 A32 -0.02279 -0.02728 0.00021 0.55519 60 A33 -0.01728 0.00429 0.00000 0.56779 61 A34 0.02388 -0.05820 0.00019 0.65235 62 A35 0.06408 -0.04674 0.00002 1.01783 63 A36 0.01119 -0.05653 -0.00024 1.03645 64 A37 0.04527 0.02331 0.000001000.00000 65 A38 -0.11902 0.03166 0.000001000.00000 66 A39 0.03446 0.00898 0.000001000.00000 67 A40 0.00225 0.00476 0.000001000.00000 68 A41 -0.00396 -0.01814 0.000001000.00000 69 A42 0.02864 0.02063 0.000001000.00000 70 A43 0.00642 -0.00724 0.000001000.00000 71 A44 -0.03431 0.00091 0.000001000.00000 72 A45 0.00054 -0.00332 0.000001000.00000 73 A46 -0.07860 0.04283 0.000001000.00000 74 A47 0.02686 0.01426 0.000001000.00000 75 A48 0.00337 0.00194 0.000001000.00000 76 A49 -0.00134 -0.01554 0.000001000.00000 77 A50 -0.03336 0.00894 0.000001000.00000 78 A51 0.00038 -0.01101 0.000001000.00000 79 A52 0.00359 -0.00039 0.000001000.00000 80 A53 -0.08481 0.04644 0.000001000.00000 81 D1 -0.13989 0.04418 0.000001000.00000 82 D2 -0.07932 0.06209 0.000001000.00000 83 D3 0.14139 -0.05021 0.000001000.00000 84 D4 0.07931 -0.04884 0.000001000.00000 85 D5 -0.00222 0.01729 0.000001000.00000 86 D6 -0.16286 0.14914 0.000001000.00000 87 D7 -0.06014 0.11283 0.000001000.00000 88 D8 0.16290 -0.14153 0.000001000.00000 89 D9 0.00226 -0.00967 0.000001000.00000 90 D10 0.10497 -0.04598 0.000001000.00000 91 D11 0.05768 -0.10012 0.000001000.00000 92 D12 -0.10296 0.03173 0.000001000.00000 93 D13 -0.00025 -0.00458 0.000001000.00000 94 D14 0.02389 -0.12567 0.000001000.00000 95 D15 0.10262 -0.12748 0.000001000.00000 96 D16 -0.08819 0.03708 0.000001000.00000 97 D17 -0.00946 0.03527 0.000001000.00000 98 D18 -0.01052 0.01600 0.000001000.00000 99 D19 0.06821 0.01419 0.000001000.00000 100 D20 0.10204 0.01269 0.000001000.00000 101 D21 0.04273 0.00615 0.000001000.00000 102 D22 -0.01294 0.02289 0.000001000.00000 103 D23 0.06431 -0.00024 0.000001000.00000 104 D24 0.00500 -0.00677 0.000001000.00000 105 D25 -0.05068 0.00997 0.000001000.00000 106 D26 0.00196 -0.00225 0.000001000.00000 107 D27 -0.05735 -0.00879 0.000001000.00000 108 D28 -0.11302 0.00795 0.000001000.00000 109 D29 0.08426 -0.02075 0.000001000.00000 110 D30 0.00736 -0.04335 0.000001000.00000 111 D31 -0.02690 0.11781 0.000001000.00000 112 D32 -0.10380 0.09521 0.000001000.00000 113 D33 0.03478 -0.00792 0.000001000.00000 114 D34 -0.04212 -0.03052 0.000001000.00000 115 D35 -0.06089 0.00326 0.000001000.00000 116 D36 -0.00358 0.01120 0.000001000.00000 117 D37 0.04551 -0.00622 0.000001000.00000 118 D38 -0.09385 -0.01183 0.000001000.00000 119 D39 -0.03654 -0.00389 0.000001000.00000 120 D40 0.01254 -0.02132 0.000001000.00000 121 D41 -0.00237 0.00805 0.000001000.00000 122 D42 0.05494 0.01600 0.000001000.00000 123 D43 0.10402 -0.00143 0.000001000.00000 124 D44 -0.03758 -0.00475 0.000001000.00000 125 D45 0.04319 0.01903 0.000001000.00000 126 D46 0.02594 -0.00225 0.000001000.00000 127 D47 -0.05680 -0.00034 0.000001000.00000 128 D48 0.07069 0.00575 0.000001000.00000 129 D49 -0.05611 -0.00155 0.000001000.00000 130 D50 0.04555 -0.03724 0.000001000.00000 131 D51 0.05911 -0.04144 0.000001000.00000 132 D52 -0.02467 0.02210 0.000001000.00000 133 D53 -0.01111 0.01790 0.000001000.00000 134 D54 0.07642 -0.13404 0.000001000.00000 135 D55 0.08998 -0.13824 0.000001000.00000 136 D56 -0.01321 0.00753 0.000001000.00000 137 D57 -0.01979 0.02372 0.000001000.00000 138 D58 -0.03553 0.02762 0.000001000.00000 139 D59 -0.04337 0.10992 0.000001000.00000 140 D60 -0.04996 0.12611 0.000001000.00000 141 D61 -0.06569 0.13000 0.000001000.00000 142 D62 0.04841 -0.04369 0.000001000.00000 143 D63 0.04182 -0.02750 0.000001000.00000 144 D64 0.02609 -0.02361 0.000001000.00000 145 D65 0.00088 0.00143 0.000001000.00000 146 D66 0.01447 -0.03353 0.000001000.00000 147 D67 -0.01321 0.00230 0.000001000.00000 148 D68 0.00038 -0.03265 0.000001000.00000 149 D69 -0.07170 0.04028 0.000001000.00000 150 D70 0.02498 -0.04609 0.000001000.00000 151 D71 -0.07752 0.13513 0.000001000.00000 152 D72 -0.08481 0.07851 0.000001000.00000 153 D73 0.01186 -0.00786 0.000001000.00000 154 D74 -0.09064 0.17336 0.000001000.00000 155 D75 0.06352 -0.03578 0.000001000.00000 156 D76 0.04203 -0.01198 0.000001000.00000 157 D77 0.04729 -0.02008 0.000001000.00000 158 D78 0.06714 -0.13032 0.000001000.00000 159 D79 0.04564 -0.10652 0.000001000.00000 160 D80 0.05091 -0.11462 0.000001000.00000 161 D81 -0.02624 0.04580 0.000001000.00000 162 D82 -0.04773 0.06960 0.000001000.00000 163 D83 -0.04246 0.06150 0.000001000.00000 164 D84 -0.07726 0.05777 0.000001000.00000 165 D85 -0.07725 0.03477 0.000001000.00000 166 D86 -0.09099 0.02720 0.000001000.00000 167 D87 -0.00180 0.00168 0.000001000.00000 168 D88 -0.00021 -0.01825 0.000001000.00000 169 D89 0.01415 -0.01648 0.000001000.00000 170 D90 -0.00430 0.02378 0.000001000.00000 171 D91 -0.00271 0.00386 0.000001000.00000 172 D92 0.01165 0.00562 0.000001000.00000 173 D93 -0.01570 0.01365 0.000001000.00000 174 D94 -0.01412 -0.00627 0.000001000.00000 175 D95 0.00025 -0.00451 0.000001000.00000 176 D96 0.04599 -0.05563 0.000001000.00000 177 D97 0.05889 -0.02946 0.000001000.00000 178 D98 0.04388 -0.03806 0.000001000.00000 RFO step: Lambda0=3.670976828D-09 Lambda=-3.09321668D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218341 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 0.00007 0.00000 0.00006 0.00006 2.66389 R2 2.66367 0.00009 0.00000 0.00008 0.00008 2.66375 R3 2.06459 0.00007 0.00000 0.00012 0.00012 2.06471 R4 2.66448 0.00007 0.00000 0.00029 0.00029 2.66478 R5 2.81170 0.00032 0.00000 0.00069 0.00069 2.81239 R6 4.10099 0.00004 0.00000 -0.00013 -0.00013 4.10086 R7 2.06453 0.00007 0.00000 0.00015 0.00015 2.06468 R8 2.81189 0.00016 0.00000 0.00031 0.00031 2.81221 R9 4.10151 0.00007 0.00000 0.00033 0.00033 4.10184 R10 2.30665 -0.00022 0.00000 -0.00022 -0.00021 2.30643 R11 2.30656 -0.00010 0.00000 -0.00010 -0.00010 2.30646 R12 5.10058 -0.00007 0.00000 -0.00959 -0.00959 5.09099 R13 5.08256 0.00004 0.00000 0.00444 0.00444 5.08700 R14 2.63457 0.00021 0.00000 0.00049 0.00049 2.63506 R15 2.08304 -0.00004 0.00000 -0.00010 -0.00010 2.08294 R16 2.81612 -0.00024 0.00000 -0.00098 -0.00098 2.81514 R17 2.63972 -0.00005 0.00000 -0.00024 -0.00024 2.63948 R18 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R19 2.63447 0.00028 0.00000 0.00064 0.00064 2.63511 R20 2.07770 0.00002 0.00000 0.00004 0.00004 2.07774 R21 2.08283 0.00006 0.00000 0.00015 0.00015 2.08298 R22 2.81485 0.00012 0.00000 0.00042 0.00042 2.81527 R23 2.12404 -0.00002 0.00000 0.00002 0.00002 2.12406 R24 2.12828 -0.00007 0.00000 -0.00011 -0.00011 2.12817 R25 2.87605 0.00009 0.00000 0.00034 0.00034 2.87638 R26 2.12403 0.00006 0.00000 0.00010 0.00010 2.12412 R27 2.12808 0.00005 0.00000 0.00012 0.00012 2.12820 A1 1.88396 -0.00014 0.00000 -0.00054 -0.00054 1.88342 A2 2.19886 0.00002 0.00000 -0.00013 -0.00013 2.19873 A3 2.10100 0.00005 0.00000 0.00051 0.00051 2.10152 A4 1.56329 -0.00001 0.00000 0.00106 0.00106 1.56434 A5 1.86725 -0.00006 0.00000 -0.00005 -0.00005 1.86720 A6 1.87581 0.00000 0.00000 -0.00051 -0.00051 1.87530 A7 1.73954 0.00000 0.00000 -0.00133 -0.00134 1.73820 A8 2.19867 0.00002 0.00000 0.00011 0.00011 2.19878 A9 1.86768 -0.00005 0.00000 -0.00044 -0.00044 1.86724 A10 1.87459 0.00000 0.00000 0.00045 0.00045 1.87504 A11 2.10157 0.00003 0.00000 0.00012 0.00012 2.10170 A12 1.56462 0.00002 0.00000 -0.00038 -0.00038 1.56424 A13 1.73758 -0.00001 0.00000 0.00044 0.00044 1.73802 A14 1.90266 0.00016 0.00000 0.00073 0.00073 1.90339 A15 2.02672 -0.00012 0.00000 -0.00049 -0.00049 2.02623 A16 2.35380 -0.00005 0.00000 -0.00024 -0.00024 2.35356 A17 1.90306 0.00009 0.00000 0.00032 0.00032 1.90338 A18 2.02684 -0.00013 0.00000 -0.00046 -0.00046 2.02638 A19 2.35328 0.00004 0.00000 0.00014 0.00014 2.35342 A20 1.10902 0.00004 0.00000 0.00396 0.00396 1.11298 A21 1.11561 0.00000 0.00000 -0.00187 -0.00188 1.11373 A22 1.61803 -0.00003 0.00000 0.00039 0.00039 1.61842 A23 1.70289 -0.00001 0.00000 -0.00012 -0.00012 1.70277 A24 1.74191 0.00004 0.00000 0.00000 -0.00001 1.74190 A25 2.10282 0.00001 0.00000 0.00001 0.00001 2.10284 A26 2.08918 0.00002 0.00000 -0.00013 -0.00013 2.08905 A27 2.02204 -0.00003 0.00000 0.00000 0.00001 2.02205 A28 2.06136 0.00004 0.00000 0.00014 0.00014 2.06150 A29 2.10773 0.00001 0.00000 0.00009 0.00009 2.10782 A30 2.10139 -0.00005 0.00000 -0.00010 -0.00010 2.10129 A31 2.06174 -0.00007 0.00000 -0.00022 -0.00022 2.06152 A32 2.10137 0.00001 0.00000 -0.00010 -0.00010 2.10128 A33 2.10767 0.00006 0.00000 0.00012 0.00012 2.10778 A34 1.61926 0.00001 0.00000 -0.00047 -0.00047 1.61879 A35 1.70312 -0.00001 0.00000 -0.00016 -0.00016 1.70296 A36 1.74114 -0.00001 0.00000 0.00062 0.00062 1.74177 A37 2.10242 0.00003 0.00000 0.00024 0.00025 2.10267 A38 2.08907 -0.00003 0.00000 -0.00005 -0.00005 2.08901 A39 2.02226 0.00001 0.00000 -0.00018 -0.00018 2.02208 A40 1.92387 0.00003 0.00000 0.00039 0.00039 1.92426 A41 1.87322 -0.00004 0.00000 -0.00035 -0.00035 1.87287 A42 1.98136 0.00004 0.00000 -0.00006 -0.00006 1.98130 A43 1.85535 0.00000 0.00000 -0.00030 -0.00029 1.85505 A44 1.92007 -0.00006 0.00000 0.00021 0.00021 1.92027 A45 1.90505 0.00003 0.00000 0.00007 0.00007 1.90512 A46 2.19423 -0.00001 0.00000 0.00062 0.00062 2.19484 A47 1.98115 -0.00001 0.00000 0.00006 0.00006 1.98121 A48 1.92455 0.00002 0.00000 -0.00004 -0.00004 1.92451 A49 1.87295 -0.00001 0.00000 -0.00001 -0.00001 1.87294 A50 1.92033 -0.00003 0.00000 -0.00012 -0.00012 1.92021 A51 1.90516 0.00002 0.00000 0.00001 0.00001 1.90517 A52 1.85473 0.00002 0.00000 0.00011 0.00011 1.85484 A53 2.19623 0.00003 0.00000 -0.00097 -0.00097 2.19526 D1 -0.01701 -0.00001 0.00000 0.00103 0.00104 -0.01597 D2 3.12111 0.00000 0.00000 0.00202 0.00202 3.12313 D3 0.01621 0.00000 0.00000 -0.00037 -0.00037 0.01584 D4 -3.12272 -0.00001 0.00000 -0.00080 -0.00080 -3.12352 D5 -0.00312 0.00002 0.00000 0.00229 0.00229 -0.00083 D6 2.63555 0.00001 0.00000 0.00188 0.00188 2.63744 D7 -1.79528 -0.00002 0.00000 0.00238 0.00238 -1.79291 D8 -2.63997 -0.00001 0.00000 0.00148 0.00148 -2.63849 D9 -0.00129 -0.00002 0.00000 0.00107 0.00107 -0.00022 D10 1.85106 -0.00005 0.00000 0.00157 0.00156 1.85262 D11 1.78835 0.00001 0.00000 0.00322 0.00322 1.79156 D12 -1.85616 0.00000 0.00000 0.00280 0.00281 -1.85335 D13 -0.00381 -0.00003 0.00000 0.00330 0.00330 -0.00051 D14 -2.67994 -0.00001 0.00000 -0.00102 -0.00102 -2.68096 D15 0.45827 0.00001 0.00000 -0.00047 -0.00047 0.45780 D16 -0.00912 0.00001 0.00000 -0.00048 -0.00048 -0.00960 D17 3.12909 0.00003 0.00000 0.00007 0.00007 3.12916 D18 1.94129 0.00000 0.00000 -0.00158 -0.00158 1.93971 D19 -1.20368 0.00001 0.00000 -0.00103 -0.00103 -1.20471 D20 1.19886 0.00000 0.00000 -0.00288 -0.00288 1.19598 D21 -0.91699 -0.00002 0.00000 -0.00302 -0.00302 -0.92001 D22 -2.97649 -0.00003 0.00000 -0.00294 -0.00294 -2.97944 D23 -1.03263 -0.00001 0.00000 -0.00303 -0.00303 -1.03566 D24 3.13471 -0.00004 0.00000 -0.00317 -0.00317 3.13153 D25 1.07520 -0.00004 0.00000 -0.00310 -0.00310 1.07210 D26 -2.97633 0.00006 0.00000 -0.00228 -0.00228 -2.97860 D27 1.19101 0.00003 0.00000 -0.00242 -0.00242 1.18859 D28 -0.86850 0.00002 0.00000 -0.00234 -0.00234 -0.87084 D29 0.01130 0.00002 0.00000 -0.00133 -0.00133 0.00997 D30 -3.12589 0.00001 0.00000 -0.00258 -0.00258 -3.12847 D31 2.68357 0.00001 0.00000 -0.00171 -0.00171 2.68186 D32 -0.45363 0.00000 0.00000 -0.00295 -0.00295 -0.45658 D33 -1.93713 0.00004 0.00000 -0.00187 -0.00187 -1.93900 D34 1.20885 0.00002 0.00000 -0.00311 -0.00311 1.20574 D35 1.03949 0.00003 0.00000 -0.00289 -0.00289 1.03660 D36 -3.12769 0.00003 0.00000 -0.00282 -0.00282 -3.13052 D37 -1.06829 0.00001 0.00000 -0.00285 -0.00285 -1.07114 D38 -1.19203 0.00000 0.00000 -0.00297 -0.00297 -1.19500 D39 0.92396 0.00001 0.00000 -0.00290 -0.00290 0.92107 D40 2.98337 -0.00002 0.00000 -0.00292 -0.00292 2.98045 D41 2.98250 -0.00003 0.00000 -0.00306 -0.00306 2.97944 D42 -1.18469 -0.00002 0.00000 -0.00299 -0.00299 -1.18768 D43 0.87472 -0.00005 0.00000 -0.00301 -0.00301 0.87170 D44 1.52605 0.00005 0.00000 0.00253 0.00253 1.52857 D45 -1.62017 0.00007 0.00000 0.00384 0.00384 -1.61634 D46 -1.53220 -0.00001 0.00000 0.00312 0.00312 -1.52908 D47 1.61295 -0.00003 0.00000 0.00254 0.00254 1.61549 D48 0.89350 0.00001 0.00000 -0.00498 -0.00499 0.88851 D49 -0.88396 0.00003 0.00000 -0.00445 -0.00445 -0.88840 D50 -1.19680 -0.00001 0.00000 0.00040 0.00040 -1.19640 D51 1.77490 -0.00001 0.00000 0.00125 0.00125 1.77615 D52 -2.94942 0.00001 0.00000 0.00030 0.00030 -2.94913 D53 0.02228 0.00002 0.00000 0.00115 0.00115 0.02342 D54 0.59910 0.00002 0.00000 0.00061 0.00061 0.59970 D55 -2.71239 0.00003 0.00000 0.00146 0.00146 -2.71093 D56 -1.01009 0.00001 0.00000 -0.00183 -0.00182 -1.01192 D57 -3.02359 0.00001 0.00000 -0.00149 -0.00148 -3.02507 D58 1.15289 -0.00002 0.00000 -0.00129 -0.00129 1.15160 D59 -2.73523 0.00001 0.00000 -0.00225 -0.00225 -2.73748 D60 1.53446 0.00002 0.00000 -0.00191 -0.00191 1.53255 D61 -0.57224 -0.00002 0.00000 -0.00172 -0.00172 -0.57396 D62 0.79511 0.00001 0.00000 -0.00196 -0.00196 0.79315 D63 -1.21839 0.00002 0.00000 -0.00162 -0.00162 -1.22001 D64 2.95809 -0.00001 0.00000 -0.00143 -0.00143 2.95666 D65 -0.00026 0.00001 0.00000 0.00037 0.00037 0.00011 D66 2.97400 -0.00001 0.00000 -0.00094 -0.00094 2.97306 D67 -2.97260 0.00000 0.00000 -0.00050 -0.00050 -2.97310 D68 0.00166 -0.00002 0.00000 -0.00181 -0.00181 -0.00015 D69 1.19578 0.00000 0.00000 0.00055 0.00055 1.19633 D70 2.94936 0.00000 0.00000 0.00011 0.00011 2.94948 D71 -0.59995 0.00001 0.00000 0.00011 0.00011 -0.59984 D72 -1.77785 0.00002 0.00000 0.00189 0.00188 -1.77596 D73 -0.02427 0.00002 0.00000 0.00145 0.00145 -0.02282 D74 2.70960 0.00003 0.00000 0.00145 0.00145 2.71105 D75 -1.15096 0.00002 0.00000 -0.00103 -0.00103 -1.15200 D76 1.01274 -0.00002 0.00000 -0.00118 -0.00118 1.01156 D77 3.02569 0.00001 0.00000 -0.00107 -0.00107 3.02462 D78 0.57514 0.00001 0.00000 -0.00123 -0.00123 0.57392 D79 2.73884 -0.00002 0.00000 -0.00137 -0.00137 2.73747 D80 -1.53138 0.00000 0.00000 -0.00126 -0.00127 -1.53265 D81 -2.95608 0.00003 0.00000 -0.00113 -0.00113 -2.95722 D82 -0.79238 0.00000 0.00000 -0.00128 -0.00128 -0.79366 D83 1.22058 0.00002 0.00000 -0.00117 -0.00117 1.21940 D84 0.36003 0.00005 0.00000 0.00456 0.00456 0.36459 D85 2.38476 0.00002 0.00000 0.00418 0.00419 2.38895 D86 -1.83800 0.00002 0.00000 0.00421 0.00421 -1.83379 D87 -0.00187 0.00000 0.00000 0.00192 0.00192 0.00005 D88 -2.16786 0.00001 0.00000 0.00202 0.00202 -2.16584 D89 2.08640 -0.00001 0.00000 0.00195 0.00195 2.08835 D90 2.16318 0.00003 0.00000 0.00255 0.00255 2.16573 D91 -0.00281 0.00003 0.00000 0.00265 0.00265 -0.00016 D92 -2.03173 0.00002 0.00000 0.00258 0.00258 -2.02915 D93 -2.09054 0.00001 0.00000 0.00235 0.00235 -2.08819 D94 2.02665 0.00002 0.00000 0.00246 0.00246 2.02911 D95 -0.00227 0.00000 0.00000 0.00239 0.00239 0.00011 D96 -0.36871 -0.00001 0.00000 0.00433 0.00432 -0.36439 D97 1.82973 -0.00003 0.00000 0.00428 0.00428 1.83401 D98 -2.39312 -0.00001 0.00000 0.00430 0.00429 -2.38882 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011986 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-1.547393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.041035 0.049601 0.342429 2 6 0 0.243641 0.728529 -1.028740 3 1 0 -0.127952 1.374197 -1.827990 4 6 0 0.283077 -0.680847 -1.053160 5 1 0 -0.053269 -1.318287 -1.874304 6 6 0 1.423503 -1.098796 -0.193304 7 6 0 1.359651 1.179520 -0.153513 8 8 0 1.912817 -2.170167 0.126673 9 8 0 1.788098 2.264901 0.204347 10 6 0 -1.366838 -1.398648 0.160944 11 6 0 -2.316956 -0.754457 -0.630687 12 6 0 -2.356117 0.641546 -0.607092 13 6 0 -1.442747 1.310913 0.206645 14 1 0 -1.177129 -2.477700 0.040106 15 1 0 -2.905983 -1.315069 -1.370708 16 1 0 -2.976239 1.192926 -1.328418 17 1 0 -1.314316 2.402436 0.122553 18 6 0 -0.985404 -0.815418 1.477597 19 1 0 0.034151 -1.177121 1.782667 20 1 0 -1.705765 -1.218255 2.243806 21 6 0 -1.027969 0.705886 1.503308 22 1 0 -0.029933 1.113444 1.821556 23 1 0 -1.768913 1.041784 2.282082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360439 0.000000 3 H 3.342122 1.092597 0.000000 4 C 2.360432 1.410139 2.234392 0.000000 5 H 3.342325 2.234410 2.693917 1.092582 0.000000 6 C 1.409671 2.330053 3.345879 1.488155 2.248287 7 C 1.409595 1.488252 2.248274 2.330094 3.346117 8 O 2.233912 3.538865 4.532986 2.503225 2.931741 9 O 2.233964 2.503256 2.931722 3.538904 4.533283 10 C 3.707285 2.921279 3.630339 2.170600 2.423666 11 C 4.537130 2.985691 3.279701 2.635161 2.643628 12 C 4.537283 2.635165 2.644255 2.985472 3.278701 13 C 3.707571 2.170081 2.423309 2.921076 3.629558 14 H 4.103075 3.666187 4.407682 2.560491 2.504450 15 H 5.410190 3.770062 3.893419 3.266983 2.896826 16 H 5.410357 3.266971 2.897441 3.769606 3.892035 17 H 4.103968 2.560209 2.503868 3.666142 4.406978 18 C 3.346072 3.189992 4.056666 2.834058 3.515252 19 H 2.758028 3.402852 4.424064 2.889666 3.660739 20 H 4.388759 4.277816 5.078368 3.887710 4.438421 21 C 3.346212 2.833509 3.514856 3.190204 4.056548 22 H 2.758348 2.889150 3.660161 3.403152 4.424166 23 H 4.388893 3.887165 4.438011 4.278079 5.078279 6 7 8 9 10 6 C 0.000000 7 C 2.279558 0.000000 8 O 1.220512 3.406596 0.000000 9 O 3.406687 1.220526 4.437501 0.000000 10 C 2.828676 3.765577 3.369355 4.834987 0.000000 11 C 3.781655 4.181555 4.524247 5.163843 1.394412 12 C 4.181572 3.781810 5.164101 4.524183 2.393939 13 C 3.765906 2.828501 4.835714 3.368748 2.711009 14 H 2.952819 4.455109 3.106418 5.595696 1.102245 15 H 4.491938 5.089221 5.118025 6.109941 2.172996 16 H 5.089028 4.492274 6.109874 5.118340 3.394794 17 H 4.455788 2.953276 5.596705 3.106538 3.801640 18 C 2.945343 3.484190 3.472754 4.336109 1.489706 19 H 2.416795 3.325583 2.694038 4.173121 2.154491 20 H 3.968135 4.570912 4.299131 5.338431 2.117954 21 C 3.484980 2.944506 4.337629 3.471031 2.519095 22 H 3.326581 2.415824 4.174806 2.691923 3.294777 23 H 4.571777 3.967243 5.340183 4.297130 3.258313 11 12 13 14 15 11 C 0.000000 12 C 1.396751 0.000000 13 C 2.393975 1.394440 0.000000 14 H 2.172266 3.396848 3.801562 0.000000 15 H 1.099486 2.171130 3.394832 2.516157 0.000000 16 H 2.171125 1.099492 2.173001 4.310818 2.509336 17 H 3.396856 2.172203 1.102265 4.882760 4.310809 18 C 2.494315 2.889209 2.519081 2.205973 3.471472 19 H 3.395678 3.838213 3.294752 2.489020 4.313606 20 H 2.975126 3.465463 3.258204 2.592673 3.809804 21 C 2.889295 2.494375 1.489776 3.506912 3.983863 22 H 3.838362 3.395902 2.154757 4.169645 4.935574 23 H 3.465697 2.975286 2.118079 4.214669 4.493391 16 17 18 19 20 16 H 0.000000 17 H 2.515992 0.000000 18 C 3.983791 3.506980 0.000000 19 H 4.935426 4.169841 1.124006 0.000000 20 H 4.493182 4.214540 1.126177 1.800458 0.000000 21 C 3.471546 2.206073 1.522117 2.179876 2.170268 22 H 4.313858 2.489528 2.179849 2.291792 2.902332 23 H 3.810012 2.592604 2.170319 2.902412 2.261244 21 22 23 21 C 0.000000 22 H 1.124038 0.000000 23 H 1.126195 1.800354 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 8 0 -2.077362 -0.000429 0.273873 2 6 0 -0.291876 -0.704778 -1.100029 3 1 0 0.066139 -1.346387 -1.908688 4 6 0 -0.292224 0.705361 -1.099729 5 1 0 0.066128 1.347530 -1.907776 6 6 0 -1.425393 1.139625 -0.238365 7 6 0 -1.424731 -1.139933 -0.238533 8 8 0 -1.886678 2.218373 0.098037 9 8 0 -1.884968 -2.219128 0.097926 10 6 0 1.370171 1.355755 0.135154 11 6 0 2.306480 0.699451 -0.662953 12 6 0 2.306927 -0.697300 -0.663842 13 6 0 1.370939 -1.355253 0.133332 14 1 0 1.211015 2.441604 0.032458 15 1 0 2.914844 1.256407 -1.389978 16 1 0 2.915548 -1.252928 -1.391675 17 1 0 1.212866 -2.441155 0.029314 18 6 0 0.965513 0.760330 1.439357 19 1 0 -0.045327 1.144753 1.745644 20 1 0 1.692491 1.129549 2.216180 21 6 0 0.965889 -0.761786 1.438386 22 1 0 -0.044766 -1.147038 1.744357 23 1 0 1.692964 -1.131695 2.214817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201053 0.8808798 0.6754283 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 470.5612286504 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001121 0.000077 0.001197 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197786597E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 8 -0.000041838 -0.000010456 -0.000015189 2 6 -0.000002405 0.000008161 0.000019001 3 1 0.000002747 -0.000004905 0.000008793 4 6 -0.000034983 0.000011043 0.000033956 5 1 0.000013097 0.000002089 0.000006649 6 6 0.000012334 0.000015366 -0.000014638 7 6 -0.000024457 0.000008251 -0.000038703 8 8 0.000013855 -0.000052518 0.000020919 9 8 0.000021457 0.000024396 0.000007751 10 6 -0.000004241 0.000009129 -0.000061019 11 6 0.000016472 0.000010646 0.000013417 12 6 0.000036440 -0.000008640 0.000002812 13 6 -0.000004428 -0.000011721 -0.000002816 14 1 0.000003409 0.000000055 -0.000011830 15 1 0.000003047 -0.000002078 0.000001222 16 1 -0.000002538 0.000000426 0.000010043 17 1 0.000017299 -0.000012066 -0.000003841 18 6 -0.000007361 0.000037123 0.000036995 19 1 0.000007930 -0.000003795 -0.000009233 20 1 0.000006040 0.000003728 0.000007488 21 6 -0.000019844 -0.000020416 0.000029534 22 1 -0.000015188 0.000008947 -0.000030955 23 1 0.000003157 -0.000012766 -0.000010354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061019 RMS 0.000019270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051452 RMS 0.000010006 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 39 40 45 46 47 48 51 52 53 54 55 56 57 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07279 0.00066 0.00359 0.00460 0.00563 Eigenvalues --- 0.00975 0.01075 0.01258 0.01541 0.02233 Eigenvalues --- 0.02360 0.02398 0.02673 0.02918 0.03136 Eigenvalues --- 0.03472 0.03525 0.03685 0.04504 0.04728 Eigenvalues --- 0.05170 0.05488 0.06707 0.06817 0.06937 Eigenvalues --- 0.07311 0.07375 0.07894 0.08321 0.09610 Eigenvalues --- 0.09830 0.10814 0.12220 0.14506 0.15706 Eigenvalues --- 0.16168 0.18566 0.18883 0.19154 0.21888 Eigenvalues --- 0.27497 0.29026 0.30098 0.32100 0.33497 Eigenvalues --- 0.34098 0.35384 0.35863 0.35897 0.36205 Eigenvalues --- 0.36345 0.36906 0.37037 0.37316 0.38975 Eigenvalues --- 0.39414 0.47997 0.48883 0.55519 0.56776 Eigenvalues --- 0.65241 1.01776 1.036631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51742 0.50682 0.16960 0.15110 -0.14447 D55 D54 R17 D71 D61 1 -0.13868 -0.13421 0.13229 0.13215 0.13207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04212 -0.00153 -0.00003 -0.07279 2 R2 0.04253 -0.00126 -0.00001 0.00066 3 R3 -0.00304 -0.00567 0.00001 0.00359 4 R4 0.02819 -0.10580 0.00000 0.00460 5 R5 0.00834 -0.01930 -0.00001 0.00563 6 R6 -0.34821 0.50682 0.00000 0.00975 7 R7 -0.00303 -0.00603 0.00001 0.01075 8 R8 0.00762 -0.02136 0.00000 0.01258 9 R9 -0.38439 0.51742 -0.00001 0.01541 10 R10 -0.00309 -0.00306 0.00000 0.02233 11 R11 -0.00273 -0.00248 0.00000 0.02360 12 R12 0.28873 0.03575 0.00000 0.02398 13 R13 0.25568 0.02682 0.00000 0.02673 14 R14 0.04442 -0.09346 0.00000 0.02918 15 R15 -0.00583 -0.00138 0.00000 0.03136 16 R16 0.01410 -0.01656 0.00000 0.03472 17 R17 -0.22861 0.13229 0.00000 0.03525 18 R18 -0.00732 0.00534 0.00000 0.03685 19 R19 0.04701 -0.09577 0.00002 0.04504 20 R20 -0.00733 0.00675 0.00000 0.04728 21 R21 -0.00584 0.00328 -0.00001 0.05170 22 R22 0.01789 0.01308 0.00002 0.05488 23 R23 -0.01376 0.00336 0.00000 0.06707 24 R24 -0.01162 0.00911 -0.00001 0.06817 25 R25 -0.15085 0.05904 0.00000 0.06937 26 R26 -0.01594 0.00980 0.00000 0.07311 27 R27 -0.01162 0.01856 0.00000 0.07375 28 A1 0.04745 -0.00671 0.00001 0.07894 29 A2 0.02189 0.05060 -0.00001 0.08321 30 A3 -0.10740 0.00957 -0.00001 0.09610 31 A4 0.01245 -0.09929 -0.00003 0.09830 32 A5 0.01958 0.01951 0.00002 0.10814 33 A6 0.03987 -0.01003 0.00000 0.12220 34 A7 0.07181 -0.04391 -0.00001 0.14506 35 A8 0.01719 0.04675 0.00000 0.15706 36 A9 0.02131 0.01949 -0.00001 0.16168 37 A10 0.01044 -0.00358 0.00002 0.18566 38 A11 -0.10296 0.00144 0.00001 0.18883 39 A12 0.03077 -0.08478 0.00001 0.19154 40 A13 0.07963 -0.04317 -0.00004 0.21888 41 A14 -0.04579 -0.01525 0.00001 0.27497 42 A15 0.05749 -0.00422 0.00003 0.29026 43 A16 -0.01152 0.01953 0.00001 0.30098 44 A17 -0.04515 -0.01620 0.00001 0.32100 45 A18 0.05702 -0.00455 -0.00005 0.33497 46 A19 -0.01170 0.02075 0.00004 0.34098 47 A20 -0.07437 0.05800 -0.00001 0.35384 48 A21 -0.05449 0.05461 0.00000 0.35863 49 A22 0.03879 -0.06834 0.00000 0.35897 50 A23 0.03380 -0.02025 0.00002 0.36205 51 A24 0.02431 -0.05209 0.00000 0.36345 52 A25 0.04479 0.02237 -0.00001 0.36906 53 A26 -0.11604 0.03223 0.00000 0.37037 54 A27 0.03278 0.00135 0.00002 0.37316 55 A28 0.03980 0.02782 0.00001 0.38975 56 A29 -0.01572 0.00249 0.00000 0.39414 57 A30 -0.02177 -0.03054 0.00001 0.47997 58 A31 0.04239 0.01726 0.00000 0.48883 59 A32 -0.02280 -0.02717 -0.00004 0.55519 60 A33 -0.01729 0.00468 -0.00001 0.56776 61 A34 0.02390 -0.05877 -0.00001 0.65241 62 A35 0.06396 -0.04880 0.00000 1.01776 63 A36 0.01103 -0.05301 0.00006 1.03663 64 A37 0.04535 0.02440 0.000001000.00000 65 A38 -0.11906 0.03038 0.000001000.00000 66 A39 0.03453 0.00883 0.000001000.00000 67 A40 0.00216 0.00779 0.000001000.00000 68 A41 -0.00378 -0.01862 0.000001000.00000 69 A42 0.02857 0.02080 0.000001000.00000 70 A43 0.00631 -0.00901 0.000001000.00000 71 A44 -0.03418 0.00032 0.000001000.00000 72 A45 0.00051 -0.00386 0.000001000.00000 73 A46 -0.07833 0.03715 0.000001000.00000 74 A47 0.02705 0.01416 0.000001000.00000 75 A48 0.00343 0.00330 0.000001000.00000 76 A49 -0.00148 -0.01673 0.000001000.00000 77 A50 -0.03355 0.00901 0.000001000.00000 78 A51 0.00038 -0.01142 0.000001000.00000 79 A52 0.00369 -0.00015 0.000001000.00000 80 A53 -0.08480 0.04136 0.000001000.00000 81 D1 -0.14021 0.04304 0.000001000.00000 82 D2 -0.07964 0.06189 0.000001000.00000 83 D3 0.14150 -0.04913 0.000001000.00000 84 D4 0.07945 -0.04986 0.000001000.00000 85 D5 -0.00246 0.01636 0.000001000.00000 86 D6 -0.16287 0.15110 0.000001000.00000 87 D7 -0.06016 0.10916 0.000001000.00000 88 D8 0.16245 -0.14447 0.000001000.00000 89 D9 0.00204 -0.00973 0.000001000.00000 90 D10 0.10475 -0.05168 0.000001000.00000 91 D11 0.05719 -0.09907 0.000001000.00000 92 D12 -0.10321 0.03567 0.000001000.00000 93 D13 -0.00050 -0.00628 0.000001000.00000 94 D14 0.02376 -0.12758 0.000001000.00000 95 D15 0.10246 -0.12672 0.000001000.00000 96 D16 -0.08813 0.03648 0.000001000.00000 97 D17 -0.00943 0.03734 0.000001000.00000 98 D18 -0.01036 0.01409 0.000001000.00000 99 D19 0.06834 0.01495 0.000001000.00000 100 D20 0.10255 0.01328 0.000001000.00000 101 D21 0.04322 0.00597 0.000001000.00000 102 D22 -0.01251 0.02259 0.000001000.00000 103 D23 0.06473 0.00031 0.000001000.00000 104 D24 0.00539 -0.00700 0.000001000.00000 105 D25 -0.05033 0.00962 0.000001000.00000 106 D26 0.00227 -0.00022 0.000001000.00000 107 D27 -0.05706 -0.00753 0.000001000.00000 108 D28 -0.11279 0.00909 0.000001000.00000 109 D29 0.08466 -0.02002 0.000001000.00000 110 D30 0.00780 -0.04383 0.000001000.00000 111 D31 -0.02619 0.12099 0.000001000.00000 112 D32 -0.10305 0.09718 0.000001000.00000 113 D33 0.03533 -0.00494 0.000001000.00000 114 D34 -0.04153 -0.02875 0.000001000.00000 115 D35 -0.06050 0.00512 0.000001000.00000 116 D36 -0.00316 0.01254 0.000001000.00000 117 D37 0.04593 -0.00406 0.000001000.00000 118 D38 -0.09351 -0.01098 0.000001000.00000 119 D39 -0.03616 -0.00356 0.000001000.00000 120 D40 0.01292 -0.02016 0.000001000.00000 121 D41 -0.00200 0.00790 0.000001000.00000 122 D42 0.05535 0.01533 0.000001000.00000 123 D43 0.10444 -0.00127 0.000001000.00000 124 D44 -0.03828 -0.01156 0.000001000.00000 125 D45 0.04247 0.01349 0.000001000.00000 126 D46 0.02553 0.00147 0.000001000.00000 127 D47 -0.05717 0.00058 0.000001000.00000 128 D48 0.07159 0.00869 0.000001000.00000 129 D49 -0.05546 0.00338 0.000001000.00000 130 D50 0.04550 -0.03859 0.000001000.00000 131 D51 0.05886 -0.04305 0.000001000.00000 132 D52 -0.02465 0.02313 0.000001000.00000 133 D53 -0.01129 0.01866 0.000001000.00000 134 D54 0.07610 -0.13421 0.000001000.00000 135 D55 0.08945 -0.13868 0.000001000.00000 136 D56 -0.01312 0.00660 0.000001000.00000 137 D57 -0.01963 0.02359 0.000001000.00000 138 D58 -0.03538 0.02840 0.000001000.00000 139 D59 -0.04300 0.11028 0.000001000.00000 140 D60 -0.04951 0.12726 0.000001000.00000 141 D61 -0.06526 0.13207 0.000001000.00000 142 D62 0.04845 -0.04438 0.000001000.00000 143 D63 0.04194 -0.02739 0.000001000.00000 144 D64 0.02619 -0.02258 0.000001000.00000 145 D65 0.00089 0.00215 0.000001000.00000 146 D66 0.01454 -0.03196 0.000001000.00000 147 D67 -0.01300 0.00330 0.000001000.00000 148 D68 0.00065 -0.03081 0.000001000.00000 149 D69 -0.07168 0.04084 0.000001000.00000 150 D70 0.02485 -0.04815 0.000001000.00000 151 D71 -0.07734 0.13215 0.000001000.00000 152 D72 -0.08486 0.07828 0.000001000.00000 153 D73 0.01167 -0.01070 0.000001000.00000 154 D74 -0.09052 0.16960 0.000001000.00000 155 D75 0.06361 -0.03211 0.000001000.00000 156 D76 0.04205 -0.00724 0.000001000.00000 157 D77 0.04738 -0.01501 0.000001000.00000 158 D78 0.06708 -0.12551 0.000001000.00000 159 D79 0.04551 -0.10064 0.000001000.00000 160 D80 0.05084 -0.10842 0.000001000.00000 161 D81 -0.02597 0.04998 0.000001000.00000 162 D82 -0.04754 0.07485 0.000001000.00000 163 D83 -0.04221 0.06708 0.000001000.00000 164 D84 -0.07814 0.05430 0.000001000.00000 165 D85 -0.07802 0.03129 0.000001000.00000 166 D86 -0.09179 0.02175 0.000001000.00000 167 D87 -0.00194 -0.00236 0.000001000.00000 168 D88 -0.00041 -0.02405 0.000001000.00000 169 D89 0.01396 -0.02238 0.000001000.00000 170 D90 -0.00450 0.02341 0.000001000.00000 171 D91 -0.00297 0.00172 0.000001000.00000 172 D92 0.01139 0.00338 0.000001000.00000 173 D93 -0.01599 0.01049 0.000001000.00000 174 D94 -0.01446 -0.01121 0.000001000.00000 175 D95 -0.00009 -0.00954 0.000001000.00000 176 D96 0.04522 -0.05899 0.000001000.00000 177 D97 0.05827 -0.03193 0.000001000.00000 178 D98 0.04320 -0.04083 0.000001000.00000 RFO step: Lambda0=8.911414932D-09 Lambda=-1.43141673D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075071 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66389 -0.00001 0.00000 -0.00002 -0.00002 2.66387 R2 2.66375 0.00001 0.00000 0.00002 0.00002 2.66377 R3 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R4 2.66478 0.00000 0.00000 -0.00008 -0.00008 2.66470 R5 2.81239 -0.00003 0.00000 -0.00015 -0.00015 2.81224 R6 4.10086 -0.00002 0.00000 0.00017 0.00017 4.10103 R7 2.06468 -0.00001 0.00000 -0.00004 -0.00004 2.06464 R8 2.81221 0.00000 0.00000 0.00002 0.00002 2.81223 R9 4.10184 -0.00003 0.00000 0.00001 0.00001 4.10185 R10 2.30643 0.00005 0.00000 0.00007 0.00007 2.30650 R11 2.30646 0.00003 0.00000 0.00002 0.00002 2.30648 R12 5.09099 0.00000 0.00000 -0.00312 -0.00312 5.08788 R13 5.08700 0.00000 0.00000 0.00241 0.00241 5.08941 R14 2.63506 -0.00003 0.00000 -0.00016 -0.00016 2.63490 R15 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08294 R16 2.81514 0.00003 0.00000 0.00016 0.00016 2.81529 R17 2.63948 -0.00002 0.00000 0.00003 0.00003 2.63950 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.63511 -0.00003 0.00000 -0.00014 -0.00014 2.63497 R20 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R21 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R22 2.81527 -0.00001 0.00000 -0.00004 -0.00004 2.81523 R23 2.12406 0.00001 0.00000 0.00004 0.00004 2.12410 R24 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 R25 2.87638 -0.00002 0.00000 -0.00010 -0.00010 2.87629 R26 2.12412 -0.00001 0.00000 -0.00001 -0.00001 2.12412 R27 2.12820 -0.00001 0.00000 -0.00004 -0.00004 2.12816 A1 1.88342 0.00003 0.00000 0.00013 0.00013 1.88355 A2 2.19873 0.00000 0.00000 0.00006 0.00006 2.19879 A3 2.10152 -0.00001 0.00000 0.00002 0.00002 2.10153 A4 1.56434 0.00001 0.00000 0.00014 0.00015 1.56449 A5 1.86720 0.00001 0.00000 0.00005 0.00005 1.86725 A6 1.87530 -0.00001 0.00000 -0.00013 -0.00013 1.87517 A7 1.73820 0.00000 0.00000 -0.00031 -0.00031 1.73789 A8 2.19878 0.00000 0.00000 0.00002 0.00002 2.19880 A9 1.86724 0.00001 0.00000 0.00007 0.00007 1.86731 A10 1.87504 0.00000 0.00000 0.00014 0.00014 1.87518 A11 2.10170 -0.00001 0.00000 -0.00006 -0.00006 2.10164 A12 1.56424 0.00000 0.00000 -0.00042 -0.00042 1.56383 A13 1.73802 0.00000 0.00000 0.00028 0.00028 1.73830 A14 1.90339 -0.00003 0.00000 -0.00016 -0.00016 1.90323 A15 2.02623 0.00002 0.00000 0.00010 0.00010 2.02633 A16 2.35356 0.00001 0.00000 0.00006 0.00006 2.35362 A17 1.90338 -0.00002 0.00000 -0.00009 -0.00009 1.90329 A18 2.02638 0.00001 0.00000 0.00004 0.00004 2.02643 A19 2.35342 0.00001 0.00000 0.00005 0.00005 2.35347 A20 1.11298 -0.00001 0.00000 0.00105 0.00105 1.11403 A21 1.11373 -0.00001 0.00000 -0.00094 -0.00094 1.11279 A22 1.61842 0.00000 0.00000 0.00008 0.00008 1.61850 A23 1.70277 0.00000 0.00000 -0.00011 -0.00011 1.70265 A24 1.74190 0.00000 0.00000 -0.00017 -0.00017 1.74173 A25 2.10284 0.00000 0.00000 0.00001 0.00001 2.10285 A26 2.08905 0.00000 0.00000 -0.00001 -0.00001 2.08904 A27 2.02205 0.00000 0.00000 0.00007 0.00007 2.02212 A28 2.06150 0.00000 0.00000 0.00001 0.00001 2.06151 A29 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10781 A30 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A31 2.06152 0.00001 0.00000 0.00004 0.00004 2.06156 A32 2.10128 0.00000 0.00000 0.00002 0.00002 2.10129 A33 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A34 1.61879 -0.00001 0.00000 -0.00034 -0.00034 1.61845 A35 1.70296 -0.00001 0.00000 -0.00015 -0.00015 1.70281 A36 1.74177 0.00001 0.00000 0.00012 0.00012 1.74189 A37 2.10267 0.00000 0.00000 0.00008 0.00008 2.10275 A38 2.08901 0.00000 0.00000 0.00010 0.00010 2.08912 A39 2.02208 0.00000 0.00000 -0.00004 -0.00004 2.02204 A40 1.92426 -0.00001 0.00000 -0.00006 -0.00006 1.92420 A41 1.87287 0.00001 0.00000 0.00008 0.00008 1.87296 A42 1.98130 -0.00001 0.00000 -0.00005 -0.00005 1.98125 A43 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85502 A44 1.92027 0.00001 0.00000 0.00006 0.00006 1.92033 A45 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A46 2.19484 0.00001 0.00000 0.00054 0.00054 2.19538 A47 1.98121 0.00001 0.00000 0.00007 0.00007 1.98128 A48 1.92451 -0.00002 0.00000 -0.00020 -0.00020 1.92431 A49 1.87294 0.00001 0.00000 0.00006 0.00006 1.87300 A50 1.92021 0.00001 0.00000 0.00003 0.00003 1.92024 A51 1.90517 -0.00001 0.00000 -0.00001 -0.00001 1.90516 A52 1.85484 0.00001 0.00000 0.00005 0.00005 1.85488 A53 2.19526 0.00002 0.00000 -0.00022 -0.00022 2.19504 D1 -0.01597 0.00000 0.00000 0.00010 0.00010 -0.01587 D2 3.12313 0.00000 0.00000 0.00041 0.00041 3.12354 D3 0.01584 0.00000 0.00000 0.00021 0.00021 0.01604 D4 -3.12352 0.00000 0.00000 0.00022 0.00022 -3.12330 D5 -0.00083 0.00000 0.00000 0.00072 0.00072 -0.00011 D6 2.63744 0.00000 0.00000 0.00075 0.00075 2.63819 D7 -1.79291 0.00000 0.00000 0.00115 0.00115 -1.79176 D8 -2.63849 0.00000 0.00000 0.00045 0.00045 -2.63803 D9 -0.00022 0.00000 0.00000 0.00049 0.00049 0.00027 D10 1.85262 0.00001 0.00000 0.00089 0.00089 1.85351 D11 1.79156 0.00000 0.00000 0.00084 0.00084 1.79240 D12 -1.85335 0.00000 0.00000 0.00087 0.00087 -1.85248 D13 -0.00051 0.00001 0.00000 0.00127 0.00127 0.00076 D14 -2.68096 0.00000 0.00000 -0.00071 -0.00071 -2.68167 D15 0.45780 0.00000 0.00000 -0.00073 -0.00073 0.45708 D16 -0.00960 0.00000 0.00000 -0.00044 -0.00044 -0.01004 D17 3.12916 0.00000 0.00000 -0.00046 -0.00046 3.12870 D18 1.93971 -0.00001 0.00000 -0.00069 -0.00069 1.93902 D19 -1.20471 0.00000 0.00000 -0.00071 -0.00071 -1.20542 D20 1.19598 0.00000 0.00000 -0.00103 -0.00103 1.19496 D21 -0.92001 0.00000 0.00000 -0.00102 -0.00102 -0.92103 D22 -2.97944 0.00000 0.00000 -0.00098 -0.00098 -2.98042 D23 -1.03566 0.00000 0.00000 -0.00112 -0.00112 -1.03678 D24 3.13153 0.00000 0.00000 -0.00112 -0.00112 3.13042 D25 1.07210 0.00000 0.00000 -0.00107 -0.00107 1.07103 D26 -2.97860 -0.00001 0.00000 -0.00101 -0.00101 -2.97961 D27 1.18859 -0.00001 0.00000 -0.00101 -0.00101 1.18758 D28 -0.87084 -0.00001 0.00000 -0.00096 -0.00096 -0.87180 D29 0.00997 0.00000 0.00000 -0.00038 -0.00038 0.00959 D30 -3.12847 0.00000 0.00000 -0.00077 -0.00077 -3.12924 D31 2.68186 0.00000 0.00000 -0.00033 -0.00033 2.68154 D32 -0.45658 0.00000 0.00000 -0.00072 -0.00072 -0.45730 D33 -1.93900 -0.00001 0.00000 -0.00066 -0.00066 -1.93966 D34 1.20574 -0.00001 0.00000 -0.00105 -0.00105 1.20469 D35 1.03660 -0.00001 0.00000 -0.00108 -0.00108 1.03552 D36 -3.13052 -0.00001 0.00000 -0.00107 -0.00107 -3.13158 D37 -1.07114 0.00000 0.00000 -0.00106 -0.00106 -1.07220 D38 -1.19500 0.00000 0.00000 -0.00096 -0.00096 -1.19596 D39 0.92107 -0.00001 0.00000 -0.00095 -0.00095 0.92012 D40 2.98045 0.00000 0.00000 -0.00095 -0.00095 2.97950 D41 2.97944 0.00000 0.00000 -0.00085 -0.00085 2.97859 D42 -1.18768 0.00000 0.00000 -0.00084 -0.00084 -1.18851 D43 0.87170 0.00001 0.00000 -0.00083 -0.00083 0.87087 D44 1.52857 -0.00001 0.00000 0.00080 0.00079 1.52937 D45 -1.61634 0.00000 0.00000 0.00121 0.00121 -1.61513 D46 -1.52908 0.00000 0.00000 0.00098 0.00098 -1.52810 D47 1.61549 0.00000 0.00000 0.00100 0.00100 1.61649 D48 0.88851 0.00000 0.00000 -0.00137 -0.00137 0.88714 D49 -0.88840 0.00001 0.00000 -0.00144 -0.00144 -0.88984 D50 -1.19640 0.00000 0.00000 0.00000 0.00000 -1.19641 D51 1.77615 0.00000 0.00000 0.00004 0.00004 1.77619 D52 -2.94913 0.00000 0.00000 0.00008 0.00008 -2.94904 D53 0.02342 0.00000 0.00000 0.00013 0.00013 0.02355 D54 0.59970 0.00000 0.00000 -0.00016 -0.00016 0.59955 D55 -2.71093 0.00000 0.00000 -0.00011 -0.00011 -2.71105 D56 -1.01192 0.00000 0.00000 -0.00030 -0.00030 -1.01222 D57 -3.02507 0.00000 0.00000 -0.00028 -0.00028 -3.02536 D58 1.15160 0.00000 0.00000 -0.00031 -0.00031 1.15129 D59 -2.73748 0.00000 0.00000 -0.00029 -0.00029 -2.73777 D60 1.53255 0.00000 0.00000 -0.00027 -0.00027 1.53228 D61 -0.57396 0.00000 0.00000 -0.00030 -0.00030 -0.57426 D62 0.79315 0.00000 0.00000 -0.00051 -0.00051 0.79264 D63 -1.22001 0.00000 0.00000 -0.00049 -0.00049 -1.22050 D64 2.95666 0.00000 0.00000 -0.00051 -0.00051 2.95615 D65 0.00011 0.00000 0.00000 0.00021 0.00021 0.00032 D66 2.97306 0.00000 0.00000 0.00051 0.00051 2.97357 D67 -2.97310 0.00000 0.00000 0.00017 0.00017 -2.97293 D68 -0.00015 0.00000 0.00000 0.00047 0.00047 0.00032 D69 1.19633 0.00001 0.00000 0.00013 0.00013 1.19646 D70 2.94948 -0.00001 0.00000 -0.00024 -0.00024 2.94923 D71 -0.59984 0.00000 0.00000 0.00017 0.00017 -0.59967 D72 -1.77596 0.00000 0.00000 -0.00018 -0.00018 -1.77614 D73 -0.02282 -0.00001 0.00000 -0.00055 -0.00055 -0.02337 D74 2.71105 0.00000 0.00000 -0.00014 -0.00014 2.71092 D75 -1.15200 0.00000 0.00000 -0.00032 -0.00032 -1.15231 D76 1.01156 0.00000 0.00000 -0.00037 -0.00037 1.01118 D77 3.02462 0.00000 0.00000 -0.00039 -0.00039 3.02423 D78 0.57392 0.00000 0.00000 -0.00062 -0.00062 0.57330 D79 2.73747 0.00000 0.00000 -0.00068 -0.00068 2.73679 D80 -1.53265 0.00000 0.00000 -0.00069 -0.00069 -1.53334 D81 -2.95722 0.00000 0.00000 -0.00020 -0.00020 -2.95742 D82 -0.79366 0.00000 0.00000 -0.00026 -0.00026 -0.79392 D83 1.21940 0.00001 0.00000 -0.00027 -0.00027 1.21913 D84 0.36459 -0.00001 0.00000 0.00115 0.00115 0.36574 D85 2.38895 0.00000 0.00000 0.00120 0.00120 2.39015 D86 -1.83379 0.00000 0.00000 0.00121 0.00121 -1.83258 D87 0.00005 0.00000 0.00000 0.00063 0.00063 0.00068 D88 -2.16584 0.00001 0.00000 0.00082 0.00082 -2.16502 D89 2.08835 0.00000 0.00000 0.00075 0.00075 2.08910 D90 2.16573 -0.00001 0.00000 0.00057 0.00057 2.16630 D91 -0.00016 0.00000 0.00000 0.00075 0.00075 0.00059 D92 -2.02915 0.00000 0.00000 0.00068 0.00068 -2.02847 D93 -2.08819 -0.00001 0.00000 0.00056 0.00056 -2.08763 D94 2.02911 0.00001 0.00000 0.00074 0.00074 2.02985 D95 0.00011 0.00000 0.00000 0.00067 0.00067 0.00078 D96 -0.36439 0.00000 0.00000 0.00125 0.00125 -0.36314 D97 1.83401 0.00000 0.00000 0.00122 0.00122 1.83523 D98 -2.38882 0.00000 0.00000 0.00126 0.00126 -2.38757 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004052 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-6.704206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040866 0.050729 0.342395 2 6 0 0.243445 0.728403 -1.029130 3 1 0 -0.128700 1.373558 -1.828510 4 6 0 0.283260 -0.680934 -1.052771 5 1 0 -0.052719 -1.318914 -1.873617 6 6 0 1.423563 -1.098213 -0.192403 7 6 0 1.359453 1.180237 -0.154468 8 8 0 1.912676 -2.169343 0.128817 9 8 0 1.787930 2.265956 0.202372 10 6 0 -1.367191 -1.398800 0.160576 11 6 0 -2.316944 -0.754176 -0.630996 12 6 0 -2.355867 0.641839 -0.606900 13 6 0 -1.442480 1.310773 0.207047 14 1 0 -1.177589 -2.477822 0.039337 15 1 0 -2.905918 -1.314424 -1.371334 16 1 0 -2.976085 1.193590 -1.327856 17 1 0 -1.313669 2.402257 0.123231 18 6 0 -0.985800 -0.815986 1.477520 19 1 0 0.033499 -1.178327 1.782762 20 1 0 -1.706538 -1.218554 2.243525 21 6 0 -1.027579 0.705285 1.503432 22 1 0 -0.029185 1.112334 1.821194 23 1 0 -1.767982 1.041450 2.282574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360306 0.000000 3 H 3.342114 1.092578 0.000000 4 C 2.360296 1.410097 2.234372 0.000000 5 H 3.342115 2.234363 2.693921 1.092561 0.000000 6 C 1.409660 2.330089 3.346045 1.488169 2.248244 7 C 1.409605 1.488174 2.248198 2.330043 3.345962 8 O 2.234003 3.538941 4.533265 2.503299 2.931851 9 O 2.234013 2.503218 2.931608 3.538866 4.533102 10 C 3.707971 2.921393 3.629916 2.170606 2.423254 11 C 4.537166 2.985321 3.278674 2.635208 2.643814 12 C 4.536721 2.634805 2.643485 2.985552 3.279270 13 C 3.706715 2.170169 2.423521 2.920997 3.629856 14 H 4.104129 3.666175 4.407056 2.560388 2.503556 15 H 5.410285 3.769447 3.891939 3.267055 2.897076 16 H 5.409776 3.266651 2.896661 3.769993 3.893148 17 H 4.102515 2.560142 2.504329 3.665956 4.407324 18 C 3.346701 3.190528 4.056914 2.833923 3.514782 19 H 2.759485 3.403885 4.424897 2.889642 3.660097 20 H 4.389580 4.278241 5.078393 3.887659 4.438023 21 C 3.345416 2.833709 3.515169 3.189683 4.056131 22 H 2.756622 2.888958 3.660394 3.401927 4.423026 23 H 4.387841 3.887316 4.438305 4.277702 5.078127 6 7 8 9 10 6 C 0.000000 7 C 2.279668 0.000000 8 O 1.220546 3.406758 0.000000 9 O 3.406794 1.220537 4.437663 0.000000 10 C 2.829003 3.766334 3.369313 4.836007 0.000000 11 C 3.781815 4.181499 4.524345 5.163883 1.394330 12 C 4.181350 3.781293 5.163767 4.523685 2.393890 13 C 3.765233 2.828173 4.834708 3.368671 2.711017 14 H 2.953476 4.455956 3.106912 5.596813 1.102242 15 H 4.492330 5.088957 5.118612 6.109654 2.172912 16 H 5.089059 4.491538 6.109927 5.117363 3.394769 17 H 4.454813 2.952293 5.595432 3.105601 3.801617 18 C 2.945051 3.485470 3.471561 4.337965 1.489789 19 H 2.416604 3.327738 2.692388 4.175972 2.154537 20 H 3.968093 4.572184 4.298220 5.340357 2.118094 21 C 3.483757 2.944849 4.335684 3.472109 2.519082 22 H 3.324390 2.415816 4.171854 2.693201 3.294497 23 H 4.570518 3.967277 5.338081 4.297809 3.258578 11 12 13 14 15 11 C 0.000000 12 C 1.396765 0.000000 13 C 2.393954 1.394367 0.000000 14 H 2.172195 3.396800 3.801546 0.000000 15 H 1.099485 2.171147 3.394789 2.516070 0.000000 16 H 2.171146 1.099489 2.172925 4.310809 2.509372 17 H 3.396835 2.172174 1.102250 4.882697 4.310765 18 C 2.494314 2.889143 2.519080 2.206095 3.471492 19 H 3.395691 3.838302 3.294998 2.488967 4.313585 20 H 2.975081 3.465200 3.257984 2.593065 3.809843 21 C 2.889338 2.494370 1.489756 3.506887 3.983925 22 H 3.838091 3.395653 2.154589 4.169301 4.935279 23 H 3.466197 2.975628 2.118088 4.214968 4.494005 16 17 18 19 20 16 H 0.000000 17 H 2.515980 0.000000 18 C 3.983687 3.506948 0.000000 19 H 4.935538 4.170070 1.124026 0.000000 20 H 4.492766 4.214293 1.126183 1.800458 0.000000 21 C 3.471500 2.206018 1.522066 2.179887 2.170226 22 H 4.313623 2.489354 2.179827 2.291841 2.902571 23 H 3.810231 2.592481 2.170252 2.902164 2.261176 21 22 23 21 C 0.000000 22 H 1.124034 0.000000 23 H 1.126173 1.800365 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 8 0 -2.077254 0.000684 0.273815 2 6 0 -0.292285 -0.705330 -1.099676 3 1 0 0.065768 -1.347586 -1.907779 4 6 0 -0.291849 0.704768 -1.100083 5 1 0 0.066684 1.346334 -1.908499 6 6 0 -1.424558 1.140193 -0.238677 7 6 0 -1.425519 -1.139475 -0.238304 8 8 0 -1.884762 2.219410 0.097829 9 8 0 -1.886684 -2.218252 0.098262 10 6 0 1.371624 1.355144 0.133366 11 6 0 2.307014 0.696802 -0.663998 12 6 0 2.306063 -0.699962 -0.662919 13 6 0 1.369523 -1.355872 0.135162 14 1 0 1.213477 2.440990 0.029126 15 1 0 2.915777 1.252132 -1.391929 16 1 0 2.914308 -1.257239 -1.389801 17 1 0 1.210171 -2.441705 0.032559 18 6 0 0.966525 0.761836 1.438492 19 1 0 -0.043724 1.148045 1.744555 20 1 0 1.694178 1.130993 2.214721 21 6 0 0.964854 -0.760228 1.439319 22 1 0 -0.046461 -1.143794 1.745214 23 1 0 1.691071 -1.130180 2.216500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200535 0.8809361 0.6754536 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 470.5645865264 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 -0.000004 0.000355 Ang= 0.06 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) = -0.504198060669E-01 A.U. after 11 cycles NFock= 10 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 8 0.000020807 -0.000015940 0.000019346 2 6 0.000010116 -0.000008265 -0.000017663 3 1 -0.000003073 0.000000170 -0.000003463 4 6 -0.000019108 -0.000012360 -0.000007631 5 1 0.000005902 -0.000006075 -0.000011180 6 6 0.000003463 -0.000001750 0.000009816 7 6 0.000003403 0.000015807 -0.000000554 8 8 -0.000004524 0.000032602 -0.000012010 9 8 0.000012650 -0.000009114 0.000005097 10 6 0.000029200 -0.000000770 0.000042728 11 6 -0.000021696 0.000008431 -0.000005962 12 6 -0.000025768 0.000000737 -0.000004543 13 6 -0.000008181 0.000012015 0.000012275 14 1 0.000001707 -0.000001159 0.000001857 15 1 -0.000001084 0.000001461 -0.000002900 16 1 0.000005702 -0.000001679 -0.000006323 17 1 0.000008424 0.000003196 -0.000003173 18 6 -0.000010189 -0.000022073 -0.000009283 19 1 -0.000004900 0.000002272 -0.000009859 20 1 0.000006282 -0.000000026 -0.000005927 21 6 0.000003047 0.000002139 0.000026982 22 1 -0.000006916 0.000005371 -0.000013584 23 1 -0.000005264 -0.000004989 -0.000004048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042728 RMS 0.000012422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030858 RMS 0.000006299 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 39 40 45 46 47 48 51 52 53 54 55 56 57 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07274 0.00086 0.00281 0.00471 0.00555 Eigenvalues --- 0.00982 0.01063 0.01288 0.01540 0.02242 Eigenvalues --- 0.02349 0.02366 0.02668 0.02907 0.03100 Eigenvalues --- 0.03474 0.03526 0.03684 0.04360 0.04708 Eigenvalues --- 0.05162 0.05452 0.06705 0.06800 0.06930 Eigenvalues --- 0.07302 0.07369 0.07867 0.08314 0.09605 Eigenvalues --- 0.09836 0.10805 0.12222 0.14506 0.15707 Eigenvalues --- 0.16170 0.18553 0.18879 0.19154 0.21919 Eigenvalues --- 0.27502 0.29097 0.30118 0.32142 0.33530 Eigenvalues --- 0.34115 0.35385 0.35863 0.35897 0.36213 Eigenvalues --- 0.36349 0.36918 0.37049 0.37358 0.38988 Eigenvalues --- 0.39429 0.48044 0.48956 0.55547 0.56777 Eigenvalues --- 0.65249 1.01772 1.036771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51864 0.50667 0.16768 0.15309 -0.14455 D55 D54 R17 D71 D61 1 -0.13772 -0.13448 0.13220 0.13103 0.13011 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04216 -0.00151 0.00001 -0.07274 2 R2 0.04252 -0.00093 0.00000 0.00086 3 R3 -0.00303 -0.00571 0.00000 0.00281 4 R4 0.02817 -0.10605 0.00000 0.00471 5 R5 0.00833 -0.01905 0.00000 0.00555 6 R6 -0.34819 0.50667 0.00000 0.00982 7 R7 -0.00302 -0.00597 0.00000 0.01063 8 R8 0.00764 -0.02124 0.00000 0.01288 9 R9 -0.38424 0.51864 0.00000 0.01540 10 R10 -0.00312 -0.00309 0.00000 0.02242 11 R11 -0.00269 -0.00242 -0.00001 0.02349 12 R12 0.28917 0.03517 0.00000 0.02366 13 R13 0.25536 0.02162 0.00000 0.02668 14 R14 0.04443 -0.09350 0.00000 0.02907 15 R15 -0.00583 -0.00132 0.00001 0.03100 16 R16 0.01404 -0.01676 0.00000 0.03474 17 R17 -0.22865 0.13220 0.00000 0.03526 18 R18 -0.00732 0.00537 0.00000 0.03684 19 R19 0.04698 -0.09621 0.00001 0.04360 20 R20 -0.00732 0.00659 0.00000 0.04708 21 R21 -0.00583 0.00330 0.00000 0.05162 22 R22 0.01790 0.01289 0.00000 0.05452 23 R23 -0.01376 0.00341 0.00001 0.06705 24 R24 -0.01161 0.00915 0.00001 0.06800 25 R25 -0.15089 0.05864 0.00000 0.06930 26 R26 -0.01594 0.00971 0.00000 0.07302 27 R27 -0.01161 0.01852 0.00000 0.07369 28 A1 0.04743 -0.00688 0.00002 0.07867 29 A2 0.02191 0.05002 0.00000 0.08314 30 A3 -0.10743 0.01046 -0.00001 0.09605 31 A4 0.01239 -0.09793 0.00001 0.09836 32 A5 0.01964 0.01967 -0.00001 0.10805 33 A6 0.03991 -0.01021 -0.00001 0.12222 34 A7 0.07178 -0.04636 0.00000 0.14506 35 A8 0.01723 0.04676 0.00000 0.15707 36 A9 0.02125 0.01939 0.00000 0.16170 37 A10 0.01040 -0.00341 0.00000 0.18553 38 A11 -0.10292 0.00181 0.00000 0.18879 39 A12 0.03077 -0.08416 0.00001 0.19154 40 A13 0.07963 -0.04467 0.00002 0.21919 41 A14 -0.04575 -0.01504 -0.00002 0.27502 42 A15 0.05743 -0.00425 -0.00002 0.29097 43 A16 -0.01152 0.01934 -0.00001 0.30118 44 A17 -0.04518 -0.01629 -0.00002 0.32142 45 A18 0.05705 -0.00472 0.00002 0.33530 46 A19 -0.01170 0.02102 -0.00002 0.34115 47 A20 -0.07453 0.06137 0.00001 0.35385 48 A21 -0.05437 0.05508 0.00000 0.35863 49 A22 0.03874 -0.06930 0.00001 0.35897 50 A23 0.03381 -0.02126 -0.00001 0.36213 51 A24 0.02430 -0.05083 -0.00001 0.36349 52 A25 0.04481 0.02246 0.00001 0.36918 53 A26 -0.11603 0.03155 0.00001 0.37049 54 A27 0.03279 0.00219 0.00001 0.37358 55 A28 0.03984 0.02805 0.00000 0.38988 56 A29 -0.01573 0.00253 -0.00001 0.39429 57 A30 -0.02180 -0.03062 -0.00001 0.48044 58 A31 0.04238 0.01720 -0.00001 0.48956 59 A32 -0.02281 -0.02712 0.00003 0.55547 60 A33 -0.01729 0.00482 -0.00001 0.56777 61 A34 0.02391 -0.05921 0.00001 0.65249 62 A35 0.06394 -0.05016 0.00001 1.01772 63 A36 0.01100 -0.05197 -0.00003 1.03677 64 A37 0.04539 0.02532 0.000001000.00000 65 A38 -0.11908 0.03008 0.000001000.00000 66 A39 0.03456 0.00846 0.000001000.00000 67 A40 0.00215 0.00940 0.000001000.00000 68 A41 -0.00376 -0.01882 0.000001000.00000 69 A42 0.02855 0.02083 0.000001000.00000 70 A43 0.00628 -0.01007 0.000001000.00000 71 A44 -0.03414 0.00023 0.000001000.00000 72 A45 0.00049 -0.00426 0.000001000.00000 73 A46 -0.07832 0.03366 0.000001000.00000 74 A47 0.02710 0.01436 0.000001000.00000 75 A48 0.00348 0.00334 0.000001000.00000 76 A49 -0.00154 -0.01731 0.000001000.00000 77 A50 -0.03362 0.00868 0.000001000.00000 78 A51 0.00037 -0.01130 0.000001000.00000 79 A52 0.00371 0.00042 0.000001000.00000 80 A53 -0.08482 0.04107 0.000001000.00000 81 D1 -0.14028 0.04310 0.000001000.00000 82 D2 -0.07972 0.06264 0.000001000.00000 83 D3 0.14151 -0.04884 0.000001000.00000 84 D4 0.07946 -0.05208 0.000001000.00000 85 D5 -0.00255 0.01766 0.000001000.00000 86 D6 -0.16292 0.15309 0.000001000.00000 87 D7 -0.06022 0.10949 0.000001000.00000 88 D8 0.16232 -0.14455 0.000001000.00000 89 D9 0.00195 -0.00913 0.000001000.00000 90 D10 0.10465 -0.05272 0.000001000.00000 91 D11 0.05707 -0.09639 0.000001000.00000 92 D12 -0.10330 0.03903 0.000001000.00000 93 D13 -0.00060 -0.00456 0.000001000.00000 94 D14 0.02380 -0.12894 0.000001000.00000 95 D15 0.10250 -0.12490 0.000001000.00000 96 D16 -0.08806 0.03589 0.000001000.00000 97 D17 -0.00936 0.03993 0.000001000.00000 98 D18 -0.01026 0.01240 0.000001000.00000 99 D19 0.06844 0.01644 0.000001000.00000 100 D20 0.10272 0.01138 0.000001000.00000 101 D21 0.04339 0.00335 0.000001000.00000 102 D22 -0.01236 0.02047 0.000001000.00000 103 D23 0.06487 -0.00146 0.000001000.00000 104 D24 0.00554 -0.00949 0.000001000.00000 105 D25 -0.05021 0.00762 0.000001000.00000 106 D26 0.00239 -0.00115 0.000001000.00000 107 D27 -0.05694 -0.00918 0.000001000.00000 108 D28 -0.11269 0.00794 0.000001000.00000 109 D29 0.08477 -0.02045 0.000001000.00000 110 D30 0.00794 -0.04515 0.000001000.00000 111 D31 -0.02605 0.12107 0.000001000.00000 112 D32 -0.10287 0.09638 0.000001000.00000 113 D33 0.03546 -0.00494 0.000001000.00000 114 D34 -0.04137 -0.02963 0.000001000.00000 115 D35 -0.06035 0.00371 0.000001000.00000 116 D36 -0.00300 0.01092 0.000001000.00000 117 D37 0.04608 -0.00475 0.000001000.00000 118 D38 -0.09339 -0.01270 0.000001000.00000 119 D39 -0.03604 -0.00549 0.000001000.00000 120 D40 0.01305 -0.02116 0.000001000.00000 121 D41 -0.00189 0.00582 0.000001000.00000 122 D42 0.05547 0.01303 0.000001000.00000 123 D43 0.10455 -0.00264 0.000001000.00000 124 D44 -0.03849 -0.01209 0.000001000.00000 125 D45 0.04225 0.01389 0.000001000.00000 126 D46 0.02539 0.00611 0.000001000.00000 127 D47 -0.05733 0.00187 0.000001000.00000 128 D48 0.07184 0.00405 0.000001000.00000 129 D49 -0.05525 -0.00101 0.000001000.00000 130 D50 0.04550 -0.03962 0.000001000.00000 131 D51 0.05883 -0.04286 0.000001000.00000 132 D52 -0.02465 0.02384 0.000001000.00000 133 D53 -0.01132 0.02060 0.000001000.00000 134 D54 0.07606 -0.13448 0.000001000.00000 135 D55 0.08939 -0.13772 0.000001000.00000 136 D56 -0.01313 0.00293 0.000001000.00000 137 D57 -0.01960 0.02045 0.000001000.00000 138 D58 -0.03535 0.02587 0.000001000.00000 139 D59 -0.04296 0.10717 0.000001000.00000 140 D60 -0.04944 0.12468 0.000001000.00000 141 D61 -0.06518 0.13011 0.000001000.00000 142 D62 0.04845 -0.04828 0.000001000.00000 143 D63 0.04198 -0.03076 0.000001000.00000 144 D64 0.02623 -0.02534 0.000001000.00000 145 D65 0.00088 0.00394 0.000001000.00000 146 D66 0.01446 -0.02937 0.000001000.00000 147 D67 -0.01298 0.00386 0.000001000.00000 148 D68 0.00060 -0.02945 0.000001000.00000 149 D69 -0.07166 0.04060 0.000001000.00000 150 D70 0.02485 -0.05011 0.000001000.00000 151 D71 -0.07733 0.13103 0.000001000.00000 152 D72 -0.08476 0.07724 0.000001000.00000 153 D73 0.01174 -0.01347 0.000001000.00000 154 D74 -0.09044 0.16768 0.000001000.00000 155 D75 0.06364 -0.03327 0.000001000.00000 156 D76 0.04205 -0.00866 0.000001000.00000 157 D77 0.04741 -0.01605 0.000001000.00000 158 D78 0.06710 -0.12666 0.000001000.00000 159 D79 0.04552 -0.10205 0.000001000.00000 160 D80 0.05087 -0.10944 0.000001000.00000 161 D81 -0.02592 0.04992 0.000001000.00000 162 D82 -0.04751 0.07454 0.000001000.00000 163 D83 -0.04215 0.06714 0.000001000.00000 164 D84 -0.07838 0.05861 0.000001000.00000 165 D85 -0.07825 0.03559 0.000001000.00000 166 D86 -0.09203 0.02492 0.000001000.00000 167 D87 -0.00198 0.00022 0.000001000.00000 168 D88 -0.00050 -0.02142 0.000001000.00000 169 D89 0.01388 -0.02032 0.000001000.00000 170 D90 -0.00454 0.02806 0.000001000.00000 171 D91 -0.00305 0.00642 0.000001000.00000 172 D92 0.01132 0.00752 0.000001000.00000 173 D93 -0.01605 0.01358 0.000001000.00000 174 D94 -0.01456 -0.00806 0.000001000.00000 175 D95 -0.00019 -0.00696 0.000001000.00000 176 D96 0.04499 -0.05393 0.000001000.00000 177 D97 0.05810 -0.02682 0.000001000.00000 178 D98 0.04300 -0.03543 0.000001000.00000 RFO step: Lambda0=1.086517321D-09 Lambda=-6.21571045D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039578 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66387 0.00000 0.00000 -0.00001 -0.00001 2.66386 R2 2.66377 0.00001 0.00000 0.00000 0.00000 2.66377 R3 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R4 2.66470 0.00000 0.00000 0.00003 0.00003 2.66473 R5 2.81224 0.00003 0.00000 0.00006 0.00006 2.81231 R6 4.10103 0.00002 0.00000 0.00003 0.00003 4.10105 R7 2.06464 0.00001 0.00000 0.00002 0.00002 2.06466 R8 2.81223 0.00000 0.00000 0.00000 0.00000 2.81223 R9 4.10185 0.00001 0.00000 -0.00006 -0.00006 4.10180 R10 2.30650 -0.00003 0.00000 -0.00003 -0.00003 2.30647 R11 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R12 5.08788 0.00000 0.00000 0.00088 0.00088 5.08876 R13 5.08941 0.00001 0.00000 -0.00003 -0.00003 5.08938 R14 2.63490 0.00003 0.00000 0.00006 0.00006 2.63497 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08294 R16 2.81529 -0.00002 0.00000 -0.00005 -0.00005 2.81524 R17 2.63950 0.00000 0.00000 -0.00001 -0.00001 2.63950 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.63497 0.00002 0.00000 0.00005 0.00005 2.63502 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R22 2.81523 0.00001 0.00000 0.00001 0.00001 2.81524 R23 2.12410 -0.00001 0.00000 -0.00001 -0.00001 2.12409 R24 2.12818 -0.00001 0.00000 -0.00002 -0.00002 2.12816 R25 2.87629 0.00001 0.00000 0.00003 0.00003 2.87632 R26 2.12412 0.00000 0.00000 -0.00002 -0.00002 2.12410 R27 2.12816 0.00000 0.00000 0.00001 0.00001 2.12817 A1 1.88355 -0.00001 0.00000 -0.00005 -0.00005 1.88350 A2 2.19879 0.00000 0.00000 -0.00003 -0.00003 2.19876 A3 2.10153 0.00000 0.00000 -0.00003 -0.00003 2.10150 A4 1.56449 0.00000 0.00000 -0.00012 -0.00012 1.56437 A5 1.86725 0.00000 0.00000 -0.00001 -0.00001 1.86724 A6 1.87517 0.00000 0.00000 0.00005 0.00005 1.87522 A7 1.73789 0.00000 0.00000 0.00022 0.00022 1.73811 A8 2.19880 0.00000 0.00000 0.00000 0.00000 2.19879 A9 1.86731 -0.00001 0.00000 -0.00003 -0.00003 1.86728 A10 1.87518 0.00000 0.00000 -0.00006 -0.00006 1.87511 A11 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10162 A12 1.56383 0.00001 0.00000 0.00023 0.00023 1.56405 A13 1.73830 0.00000 0.00000 -0.00009 -0.00009 1.73821 A14 1.90323 0.00002 0.00000 0.00007 0.00007 1.90330 A15 2.02633 -0.00002 0.00000 -0.00005 -0.00005 2.02628 A16 2.35362 0.00000 0.00000 -0.00002 -0.00002 2.35360 A17 1.90329 0.00000 0.00000 0.00002 0.00002 1.90331 A18 2.02643 -0.00001 0.00000 -0.00004 -0.00004 2.02638 A19 2.35347 0.00001 0.00000 0.00002 0.00002 2.35349 A20 1.11403 0.00000 0.00000 -0.00060 -0.00060 1.11343 A21 1.11279 0.00000 0.00000 0.00036 0.00036 1.11315 A22 1.61850 0.00000 0.00000 0.00000 0.00000 1.61850 A23 1.70265 0.00000 0.00000 0.00005 0.00005 1.70270 A24 1.74173 0.00000 0.00000 0.00001 0.00001 1.74173 A25 2.10285 0.00000 0.00000 -0.00002 -0.00002 2.10283 A26 2.08904 0.00000 0.00000 0.00004 0.00004 2.08909 A27 2.02212 0.00000 0.00000 -0.00004 -0.00004 2.02208 A28 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A29 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A30 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A31 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06153 A32 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A33 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A34 1.61845 0.00000 0.00000 0.00012 0.00012 1.61857 A35 1.70281 0.00000 0.00000 -0.00003 -0.00003 1.70278 A36 1.74189 0.00000 0.00000 0.00001 0.00001 1.74190 A37 2.10275 0.00000 0.00000 0.00000 0.00000 2.10275 A38 2.08912 0.00000 0.00000 -0.00007 -0.00007 2.08905 A39 2.02204 0.00000 0.00000 0.00003 0.00003 2.02207 A40 1.92420 0.00000 0.00000 -0.00005 -0.00005 1.92415 A41 1.87296 0.00000 0.00000 0.00002 0.00002 1.87298 A42 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A43 1.85502 0.00000 0.00000 0.00002 0.00002 1.85504 A44 1.92033 -0.00001 0.00000 -0.00002 -0.00002 1.92031 A45 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A46 2.19538 0.00000 0.00000 0.00005 0.00005 2.19543 A47 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A48 1.92431 0.00000 0.00000 -0.00001 -0.00001 1.92430 A49 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87298 A50 1.92024 0.00000 0.00000 0.00003 0.00003 1.92027 A51 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A52 1.85488 0.00001 0.00000 0.00004 0.00004 1.85492 A53 2.19504 0.00001 0.00000 0.00003 0.00003 2.19506 D1 -0.01587 0.00000 0.00000 -0.00016 -0.00016 -0.01603 D2 3.12354 0.00000 0.00000 -0.00027 -0.00027 3.12327 D3 0.01604 0.00000 0.00000 0.00005 0.00005 0.01609 D4 -3.12330 0.00000 0.00000 0.00015 0.00015 -3.12315 D5 -0.00011 0.00000 0.00000 -0.00021 -0.00021 -0.00032 D6 2.63819 0.00000 0.00000 -0.00031 -0.00031 2.63787 D7 -1.79176 0.00000 0.00000 -0.00045 -0.00045 -1.79221 D8 -2.63803 0.00000 0.00000 -0.00007 -0.00007 -2.63810 D9 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D10 1.85351 -0.00001 0.00000 -0.00031 -0.00031 1.85320 D11 1.79240 0.00000 0.00000 -0.00034 -0.00034 1.79207 D12 -1.85248 0.00000 0.00000 -0.00044 -0.00044 -1.85292 D13 0.00076 -0.00001 0.00000 -0.00058 -0.00058 0.00018 D14 -2.68167 0.00000 0.00000 0.00021 0.00021 -2.68146 D15 0.45708 0.00000 0.00000 0.00008 0.00008 0.45716 D16 -0.01004 0.00000 0.00000 0.00008 0.00008 -0.00996 D17 3.12870 0.00000 0.00000 -0.00005 -0.00005 3.12865 D18 1.93902 0.00000 0.00000 0.00022 0.00022 1.93924 D19 -1.20542 0.00000 0.00000 0.00009 0.00009 -1.20533 D20 1.19496 0.00000 0.00000 0.00043 0.00043 1.19539 D21 -0.92103 0.00000 0.00000 0.00042 0.00042 -0.92062 D22 -2.98042 0.00000 0.00000 0.00039 0.00039 -2.98002 D23 -1.03678 0.00000 0.00000 0.00049 0.00049 -1.03628 D24 3.13042 0.00000 0.00000 0.00048 0.00048 3.13090 D25 1.07103 0.00000 0.00000 0.00045 0.00045 1.07149 D26 -2.97961 0.00000 0.00000 0.00040 0.00040 -2.97921 D27 1.18758 0.00000 0.00000 0.00039 0.00039 1.18797 D28 -0.87180 0.00000 0.00000 0.00036 0.00036 -0.87144 D29 0.00959 0.00000 0.00000 0.00021 0.00021 0.00980 D30 -3.12924 0.00001 0.00000 0.00035 0.00035 -3.12890 D31 2.68154 0.00000 0.00000 0.00012 0.00012 2.68165 D32 -0.45730 0.00000 0.00000 0.00025 0.00025 -0.45704 D33 -1.93966 0.00001 0.00000 0.00033 0.00033 -1.93934 D34 1.20469 0.00001 0.00000 0.00046 0.00046 1.20515 D35 1.03552 0.00000 0.00000 0.00048 0.00048 1.03601 D36 -3.13158 0.00001 0.00000 0.00047 0.00047 -3.13111 D37 -1.07220 0.00000 0.00000 0.00044 0.00044 -1.07176 D38 -1.19596 0.00000 0.00000 0.00041 0.00041 -1.19555 D39 0.92012 0.00000 0.00000 0.00040 0.00040 0.92052 D40 2.97950 0.00000 0.00000 0.00037 0.00037 2.97987 D41 2.97859 0.00000 0.00000 0.00039 0.00039 2.97898 D42 -1.18851 0.00000 0.00000 0.00038 0.00038 -1.18814 D43 0.87087 0.00000 0.00000 0.00035 0.00035 0.87122 D44 1.52937 0.00000 0.00000 -0.00041 -0.00041 1.52895 D45 -1.61513 0.00000 0.00000 -0.00056 -0.00056 -1.61569 D46 -1.52810 -0.00001 0.00000 -0.00058 -0.00058 -1.52868 D47 1.61649 -0.00001 0.00000 -0.00045 -0.00045 1.61605 D48 0.88714 0.00000 0.00000 0.00096 0.00096 0.88810 D49 -0.88984 0.00001 0.00000 0.00107 0.00107 -0.88877 D50 -1.19641 0.00000 0.00000 0.00005 0.00005 -1.19636 D51 1.77619 0.00000 0.00000 -0.00005 -0.00005 1.77614 D52 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D53 0.02355 0.00000 0.00000 -0.00010 -0.00010 0.02345 D54 0.59955 0.00000 0.00000 0.00006 0.00006 0.59961 D55 -2.71105 0.00000 0.00000 -0.00003 -0.00003 -2.71108 D56 -1.01222 0.00000 0.00000 0.00047 0.00047 -1.01175 D57 -3.02536 0.00000 0.00000 0.00046 0.00046 -3.02490 D58 1.15129 0.00000 0.00000 0.00041 0.00041 1.15170 D59 -2.73777 0.00000 0.00000 0.00045 0.00045 -2.73732 D60 1.53228 0.00000 0.00000 0.00044 0.00044 1.53272 D61 -0.57426 0.00000 0.00000 0.00040 0.00040 -0.57386 D62 0.79264 0.00000 0.00000 0.00051 0.00051 0.79315 D63 -1.22050 0.00000 0.00000 0.00050 0.00050 -1.22000 D64 2.95615 0.00000 0.00000 0.00046 0.00046 2.95661 D65 0.00032 0.00000 0.00000 -0.00022 -0.00022 0.00010 D66 2.97357 -0.00001 0.00000 -0.00036 -0.00036 2.97321 D67 -2.97293 0.00000 0.00000 -0.00012 -0.00012 -2.97305 D68 0.00032 0.00000 0.00000 -0.00026 -0.00026 0.00006 D69 1.19646 0.00000 0.00000 0.00000 0.00000 1.19646 D70 2.94923 0.00000 0.00000 0.00004 0.00004 2.94927 D71 -0.59967 0.00000 0.00000 -0.00007 -0.00007 -0.59974 D72 -1.77614 0.00000 0.00000 0.00015 0.00015 -1.77600 D73 -0.02337 0.00000 0.00000 0.00018 0.00018 -0.02319 D74 2.71092 0.00000 0.00000 0.00008 0.00008 2.71099 D75 -1.15231 0.00000 0.00000 0.00040 0.00040 -1.15191 D76 1.01118 0.00000 0.00000 0.00041 0.00041 1.01160 D77 3.02423 0.00000 0.00000 0.00045 0.00045 3.02468 D78 0.57330 0.00000 0.00000 0.00053 0.00053 0.57383 D79 2.73679 0.00000 0.00000 0.00054 0.00054 2.73734 D80 -1.53334 0.00000 0.00000 0.00058 0.00058 -1.53277 D81 -2.95742 0.00001 0.00000 0.00042 0.00042 -2.95699 D82 -0.79392 0.00000 0.00000 0.00044 0.00044 -0.79349 D83 1.21913 0.00001 0.00000 0.00047 0.00047 1.21960 D84 0.36574 0.00000 0.00000 -0.00090 -0.00090 0.36484 D85 2.39015 0.00000 0.00000 -0.00089 -0.00089 2.38926 D86 -1.83258 0.00000 0.00000 -0.00087 -0.00087 -1.83345 D87 0.00068 0.00000 0.00000 -0.00064 -0.00064 0.00004 D88 -2.16502 0.00000 0.00000 -0.00064 -0.00064 -2.16566 D89 2.08910 0.00000 0.00000 -0.00069 -0.00069 2.08841 D90 2.16630 0.00000 0.00000 -0.00072 -0.00072 2.16558 D91 0.00059 0.00000 0.00000 -0.00071 -0.00071 -0.00011 D92 -2.02847 0.00000 0.00000 -0.00076 -0.00076 -2.02923 D93 -2.08763 0.00000 0.00000 -0.00069 -0.00069 -2.08832 D94 2.02985 0.00000 0.00000 -0.00068 -0.00068 2.02917 D95 0.00078 0.00000 0.00000 -0.00073 -0.00073 0.00005 D96 -0.36314 0.00000 0.00000 -0.00102 -0.00102 -0.36415 D97 1.83523 -0.00001 0.00000 -0.00104 -0.00104 1.83420 D98 -2.38757 0.00000 0.00000 -0.00102 -0.00102 -2.38858 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-3.054380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040933 0.050162 0.342444 2 6 0 0.243543 0.728439 -1.028910 3 1 0 -0.128378 1.373834 -1.828210 4 6 0 0.283153 -0.680914 -1.052904 5 1 0 -0.052955 -1.318645 -1.873907 6 6 0 1.423531 -1.098519 -0.192792 7 6 0 1.359622 1.179883 -0.154078 8 8 0 1.912728 -2.169764 0.127864 9 8 0 1.788299 2.265429 0.203033 10 6 0 -1.367070 -1.398701 0.160747 11 6 0 -2.316994 -0.754263 -0.630831 12 6 0 -2.355982 0.641752 -0.607004 13 6 0 -1.442649 1.310857 0.206906 14 1 0 -1.177446 -2.477742 0.039678 15 1 0 -2.905984 -1.314672 -1.371037 16 1 0 -2.976072 1.193337 -1.328195 17 1 0 -1.313883 2.402337 0.122933 18 6 0 -0.985542 -0.815711 1.477542 19 1 0 0.034019 -1.177603 1.782414 20 1 0 -1.705839 -1.218586 2.243783 21 6 0 -1.027947 0.705562 1.503453 22 1 0 -0.029844 1.113040 1.821553 23 1 0 -1.768797 1.041406 2.282313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360356 0.000000 3 H 3.342118 1.092584 0.000000 4 C 2.360351 1.410114 2.234378 0.000000 5 H 3.342186 2.234386 2.693922 1.092572 0.000000 6 C 1.409657 2.330073 3.345975 1.488170 2.248247 7 C 1.409606 1.488208 2.248216 2.330073 3.346016 8 O 2.233955 3.538910 4.533147 2.503278 2.931791 9 O 2.233980 2.503256 2.931644 3.538895 4.533153 10 C 3.707654 2.921315 3.630049 2.170577 2.423453 11 C 4.537168 2.985502 3.279109 2.635202 2.643793 12 C 4.536991 2.634967 2.643767 2.985516 3.279044 13 C 3.707163 2.170183 2.423421 2.921073 3.629781 14 H 4.103648 3.666155 4.407288 2.560405 2.503956 15 H 5.410247 3.769731 3.892578 3.267024 2.897010 16 H 5.410011 3.266745 2.896887 3.769768 3.892617 17 H 4.103133 2.560128 2.504037 3.666000 4.407155 18 C 3.346301 3.190196 4.056702 2.833886 3.514949 19 H 2.758373 3.403004 4.424117 2.889255 3.660074 20 H 4.388976 4.278027 5.078400 3.887586 4.438176 21 C 3.345969 2.833738 3.515080 3.190025 4.056424 22 H 2.757823 2.889255 3.660394 3.402755 4.423804 23 H 4.388587 3.887372 4.438229 4.277915 5.078200 6 7 8 9 10 6 C 0.000000 7 C 2.279627 0.000000 8 O 1.220532 3.406692 0.000000 9 O 3.406741 1.220534 4.437575 0.000000 10 C 2.828879 3.766040 3.369376 4.835700 0.000000 11 C 3.781788 4.181593 4.524357 5.164039 1.394364 12 C 4.181487 3.781592 5.163965 4.524108 2.393916 13 C 3.765613 2.828459 4.835238 3.369012 2.711005 14 H 2.953198 4.455612 3.106735 5.596428 1.102246 15 H 4.492180 5.089124 5.118385 6.109919 2.172943 16 H 5.089033 4.491878 6.109903 5.117936 3.394775 17 H 4.455234 2.952754 5.595994 3.106234 3.801598 18 C 2.945102 3.484877 3.472040 4.337279 1.489762 19 H 2.416286 3.326404 2.692855 4.174495 2.154470 20 H 3.967905 4.571591 4.298358 5.339665 2.118076 21 C 3.484494 2.944974 4.336739 3.472106 2.519084 22 H 3.325790 2.416237 4.173604 2.693186 3.294737 23 H 4.571256 3.967642 5.339184 4.298206 3.258304 11 12 13 14 15 11 C 0.000000 12 C 1.396762 0.000000 13 C 2.393952 1.394393 0.000000 14 H 2.172219 3.396820 3.801550 0.000000 15 H 1.099487 2.171138 3.394798 2.516087 0.000000 16 H 2.171139 1.099488 2.172955 4.310796 2.509353 17 H 3.396840 2.172198 1.102253 4.882696 4.310787 18 C 2.494349 2.889227 2.519078 2.206044 3.471522 19 H 3.395620 3.838161 3.294724 2.489004 4.313544 20 H 2.975318 3.465621 3.258254 2.592827 3.810054 21 C 2.889274 2.494350 1.489763 3.506909 3.983850 22 H 3.838237 3.395721 2.154584 4.169627 4.935443 23 H 3.465740 2.975343 2.118086 4.214678 4.493469 16 17 18 19 20 16 H 0.000000 17 H 2.516014 0.000000 18 C 3.983797 3.506937 0.000000 19 H 4.935372 4.169735 1.124019 0.000000 20 H 4.493317 4.214584 1.126172 1.800457 0.000000 21 C 3.471505 2.206047 1.522084 2.179885 2.170246 22 H 4.313655 2.489247 2.179858 2.291867 2.902364 23 H 3.810035 2.592682 2.170260 2.902420 2.261197 21 22 23 21 C 0.000000 22 H 1.124026 0.000000 23 H 1.126177 1.800386 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 8 0 -2.077274 0.000221 0.273936 2 6 0 -0.292122 -0.705124 -1.099746 3 1 0 0.065923 -1.347133 -1.908059 4 6 0 -0.292020 0.704990 -1.099901 5 1 0 0.066365 1.346790 -1.908212 6 6 0 -1.424937 1.139944 -0.238528 7 6 0 -1.425226 -1.139684 -0.238353 8 8 0 -1.885624 2.218966 0.097889 9 8 0 -1.886164 -2.218609 0.098038 10 6 0 1.371006 1.355400 0.134081 11 6 0 2.306802 0.697940 -0.663593 12 6 0 2.306453 -0.698822 -0.663381 13 6 0 1.370236 -1.355605 0.134407 14 1 0 1.212415 2.441246 0.030481 15 1 0 2.915351 1.253973 -1.391169 16 1 0 2.914770 -1.255381 -1.390751 17 1 0 1.211345 -2.441451 0.031188 18 6 0 0.966029 0.761208 1.438811 19 1 0 -0.044631 1.146463 1.744689 20 1 0 1.693129 1.130627 2.215417 21 6 0 0.965569 -0.760876 1.438989 22 1 0 -0.045313 -1.145404 1.745080 23 1 0 1.692407 -1.130569 2.215717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200817 0.8808718 0.6754200 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 470.5607762819 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 -0.000008 -0.000155 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198411243E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 8 -0.000000816 -0.000009747 0.000003652 2 6 0.000007205 0.000000040 -0.000002322 3 1 -0.000001507 -0.000001436 0.000000590 4 6 -0.000018857 -0.000001593 0.000006125 5 1 0.000005229 -0.000001453 -0.000002100 6 6 0.000003522 0.000005470 0.000001488 7 6 -0.000006890 0.000009313 -0.000013367 8 8 0.000002676 -0.000004602 -0.000000138 9 8 0.000006278 0.000001045 0.000007098 10 6 0.000010830 0.000002504 0.000003930 11 6 -0.000000916 0.000008715 -0.000001359 12 6 0.000000891 -0.000004417 -0.000000357 13 6 -0.000008037 0.000002193 0.000003048 14 1 0.000001875 0.000000174 -0.000003173 15 1 -0.000000263 -0.000000015 0.000000208 16 1 0.000000322 -0.000000448 0.000000458 17 1 0.000008000 -0.000001347 -0.000002158 18 6 -0.000004335 0.000000235 -0.000000049 19 1 -0.000000868 0.000000441 -0.000000066 20 1 0.000002887 0.000001019 -0.000000340 21 6 -0.000002607 -0.000004585 0.000018793 22 1 -0.000002940 0.000002945 -0.000015429 23 1 -0.000001680 -0.000004452 -0.000004534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018857 RMS 0.000005631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008815 RMS 0.000001994 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 34 39 40 45 46 47 48 51 52 53 54 55 56 57 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07291 0.00077 0.00293 0.00462 0.00549 Eigenvalues --- 0.00975 0.01062 0.01294 0.01535 0.02243 Eigenvalues --- 0.02341 0.02371 0.02661 0.02894 0.03085 Eigenvalues --- 0.03474 0.03526 0.03683 0.04299 0.04702 Eigenvalues --- 0.05159 0.05438 0.06698 0.06780 0.06927 Eigenvalues --- 0.07293 0.07361 0.07827 0.08306 0.09590 Eigenvalues --- 0.09836 0.10804 0.12220 0.14501 0.15706 Eigenvalues --- 0.16172 0.18545 0.18872 0.19149 0.21959 Eigenvalues --- 0.27508 0.29156 0.30133 0.32199 0.33577 Eigenvalues --- 0.34216 0.35388 0.35863 0.35898 0.36221 Eigenvalues --- 0.36355 0.36926 0.37064 0.37399 0.39006 Eigenvalues --- 0.39433 0.48075 0.49039 0.55569 0.56775 Eigenvalues --- 0.65261 1.01774 1.036891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D74 D6 D8 1 0.51914 0.50643 0.16525 0.15383 -0.14572 D55 D54 R17 D71 D61 1 -0.13811 -0.13529 0.13185 0.13011 0.12922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04214 -0.00152 0.00000 -0.07291 2 R2 0.04251 -0.00069 0.00000 0.00077 3 R3 -0.00303 -0.00576 0.00000 0.00293 4 R4 0.02819 -0.10608 0.00000 0.00462 5 R5 0.00833 -0.01916 0.00000 0.00549 6 R6 -0.34823 0.50643 0.00000 0.00975 7 R7 -0.00303 -0.00599 0.00000 0.01062 8 R8 0.00764 -0.02140 0.00000 0.01294 9 R9 -0.38433 0.51914 0.00000 0.01535 10 R10 -0.00310 -0.00318 0.00000 0.02243 11 R11 -0.00272 -0.00249 0.00000 0.02341 12 R12 0.28904 0.03510 0.00000 0.02371 13 R13 0.25535 0.01812 0.00000 0.02661 14 R14 0.04443 -0.09361 0.00000 0.02894 15 R15 -0.00583 -0.00124 0.00000 0.03085 16 R16 0.01407 -0.01627 0.00000 0.03474 17 R17 -0.22862 0.13185 0.00000 0.03526 18 R18 -0.00732 0.00539 0.00000 0.03683 19 R19 0.04700 -0.09653 0.00001 0.04299 20 R20 -0.00732 0.00649 0.00000 0.04702 21 R21 -0.00583 0.00331 0.00000 0.05159 22 R22 0.01790 0.01238 0.00001 0.05438 23 R23 -0.01377 0.00368 0.00000 0.06698 24 R24 -0.01162 0.00925 0.00001 0.06780 25 R25 -0.15086 0.05808 0.00000 0.06927 26 R26 -0.01594 0.00985 0.00000 0.07293 27 R27 -0.01162 0.01850 0.00000 0.07361 28 A1 0.04743 -0.00697 0.00001 0.07827 29 A2 0.02190 0.04994 0.00000 0.08306 30 A3 -0.10741 0.01079 -0.00001 0.09590 31 A4 0.01245 -0.09712 0.00000 0.09836 32 A5 0.01960 0.01967 0.00000 0.10804 33 A6 0.03988 -0.01038 0.00000 0.12220 34 A7 0.07179 -0.04758 0.00000 0.14501 35 A8 0.01720 0.04678 0.00000 0.15706 36 A9 0.02127 0.01945 0.00000 0.16172 37 A10 0.01043 -0.00337 0.00000 0.18545 38 A11 -0.10293 0.00234 0.00001 0.18872 39 A12 0.03077 -0.08456 0.00001 0.19149 40 A13 0.07963 -0.04549 0.00000 0.21959 41 A14 -0.04577 -0.01499 0.00000 0.27508 42 A15 0.05746 -0.00393 0.00000 0.29156 43 A16 -0.01152 0.01898 0.00000 0.30133 44 A17 -0.04516 -0.01629 -0.00001 0.32199 45 A18 0.05704 -0.00455 0.00000 0.33577 46 A19 -0.01170 0.02085 0.00000 0.34216 47 A20 -0.07443 0.06362 0.00000 0.35388 48 A21 -0.05441 0.05605 0.00000 0.35863 49 A22 0.03876 -0.07027 0.00000 0.35898 50 A23 0.03381 -0.02126 0.00000 0.36221 51 A24 0.02432 -0.04996 0.00000 0.36355 52 A25 0.04480 0.02252 0.00000 0.36926 53 A26 -0.11603 0.03136 0.00000 0.37064 54 A27 0.03279 0.00237 0.00000 0.37399 55 A28 0.03981 0.02801 0.00000 0.39006 56 A29 -0.01573 0.00263 0.00000 0.39433 57 A30 -0.02178 -0.03063 0.00000 0.48075 58 A31 0.04238 0.01726 -0.00001 0.49039 59 A32 -0.02280 -0.02709 0.00000 0.55569 60 A33 -0.01729 0.00495 -0.00001 0.56775 61 A34 0.02392 -0.05965 0.00000 0.65261 62 A35 0.06397 -0.05001 0.00000 1.01774 63 A36 0.01101 -0.05118 0.00001 1.03689 64 A37 0.04537 0.02553 0.000001000.00000 65 A38 -0.11907 0.03016 0.000001000.00000 66 A39 0.03455 0.00802 0.000001000.00000 67 A40 0.00216 0.01031 0.000001000.00000 68 A41 -0.00378 -0.01873 0.000001000.00000 69 A42 0.02857 0.02073 0.000001000.00000 70 A43 0.00630 -0.01055 0.000001000.00000 71 A44 -0.03416 0.00003 0.000001000.00000 72 A45 0.00049 -0.00451 0.000001000.00000 73 A46 -0.07839 0.03123 0.000001000.00000 74 A47 0.02706 0.01450 0.000001000.00000 75 A48 0.00347 0.00367 0.000001000.00000 76 A49 -0.00150 -0.01777 0.000001000.00000 77 A50 -0.03358 0.00863 0.000001000.00000 78 A51 0.00038 -0.01115 0.000001000.00000 79 A52 0.00368 0.00028 0.000001000.00000 80 A53 -0.08479 0.04037 0.000001000.00000 81 D1 -0.14023 0.04389 0.000001000.00000 82 D2 -0.07967 0.06437 0.000001000.00000 83 D3 0.14148 -0.04950 0.000001000.00000 84 D4 0.07942 -0.05408 0.000001000.00000 85 D5 -0.00252 0.01704 0.000001000.00000 86 D6 -0.16291 0.15383 0.000001000.00000 87 D7 -0.06021 0.10936 0.000001000.00000 88 D8 0.16238 -0.14572 0.000001000.00000 89 D9 0.00199 -0.00893 0.000001000.00000 90 D10 0.10469 -0.05341 0.000001000.00000 91 D11 0.05714 -0.09611 0.000001000.00000 92 D12 -0.10325 0.04067 0.000001000.00000 93 D13 -0.00055 -0.00380 0.000001000.00000 94 D14 0.02382 -0.12904 0.000001000.00000 95 D15 0.10253 -0.12331 0.000001000.00000 96 D16 -0.08807 0.03618 0.000001000.00000 97 D17 -0.00936 0.04191 0.000001000.00000 98 D18 -0.01029 0.01200 0.000001000.00000 99 D19 0.06843 0.01774 0.000001000.00000 100 D20 0.10264 0.01078 0.000001000.00000 101 D21 0.04332 0.00260 0.000001000.00000 102 D22 -0.01242 0.01995 0.000001000.00000 103 D23 0.06480 -0.00227 0.000001000.00000 104 D24 0.00548 -0.01044 0.000001000.00000 105 D25 -0.05026 0.00690 0.000001000.00000 106 D26 0.00234 -0.00140 0.000001000.00000 107 D27 -0.05698 -0.00957 0.000001000.00000 108 D28 -0.11272 0.00777 0.000001000.00000 109 D29 0.08470 -0.02106 0.000001000.00000 110 D30 0.00787 -0.04694 0.000001000.00000 111 D31 -0.02613 0.12157 0.000001000.00000 112 D32 -0.10295 0.09569 0.000001000.00000 113 D33 0.03538 -0.00529 0.000001000.00000 114 D34 -0.04145 -0.03117 0.000001000.00000 115 D35 -0.06042 0.00345 0.000001000.00000 116 D36 -0.00307 0.01054 0.000001000.00000 117 D37 0.04602 -0.00473 0.000001000.00000 118 D38 -0.09343 -0.01282 0.000001000.00000 119 D39 -0.03609 -0.00573 0.000001000.00000 120 D40 0.01300 -0.02100 0.000001000.00000 121 D41 -0.00194 0.00532 0.000001000.00000 122 D42 0.05541 0.01241 0.000001000.00000 123 D43 0.10450 -0.00286 0.000001000.00000 124 D44 -0.03838 -0.01270 0.000001000.00000 125 D45 0.04235 0.01453 0.000001000.00000 126 D46 0.02545 0.00804 0.000001000.00000 127 D47 -0.05727 0.00201 0.000001000.00000 128 D48 0.07167 0.00262 0.000001000.00000 129 D49 -0.05541 -0.00279 0.000001000.00000 130 D50 0.04549 -0.04083 0.000001000.00000 131 D51 0.05886 -0.04366 0.000001000.00000 132 D52 -0.02466 0.02320 0.000001000.00000 133 D53 -0.01130 0.02037 0.000001000.00000 134 D54 0.07609 -0.13529 0.000001000.00000 135 D55 0.08946 -0.13811 0.000001000.00000 136 D56 -0.01316 0.00103 0.000001000.00000 137 D57 -0.01966 0.01860 0.000001000.00000 138 D58 -0.03539 0.02433 0.000001000.00000 139 D59 -0.04304 0.10593 0.000001000.00000 140 D60 -0.04953 0.12349 0.000001000.00000 141 D61 -0.06527 0.12922 0.000001000.00000 142 D62 0.04842 -0.04965 0.000001000.00000 143 D63 0.04193 -0.03208 0.000001000.00000 144 D64 0.02619 -0.02635 0.000001000.00000 145 D65 0.00090 0.00550 0.000001000.00000 146 D66 0.01452 -0.02629 0.000001000.00000 147 D67 -0.01299 0.00499 0.000001000.00000 148 D68 0.00063 -0.02680 0.000001000.00000 149 D69 -0.07168 0.04035 0.000001000.00000 150 D70 0.02487 -0.05041 0.000001000.00000 151 D71 -0.07735 0.13011 0.000001000.00000 152 D72 -0.08482 0.07549 0.000001000.00000 153 D73 0.01172 -0.01528 0.000001000.00000 154 D74 -0.09049 0.16525 0.000001000.00000 155 D75 0.06360 -0.03404 0.000001000.00000 156 D76 0.04203 -0.00914 0.000001000.00000 157 D77 0.04736 -0.01677 0.000001000.00000 158 D78 0.06707 -0.12744 0.000001000.00000 159 D79 0.04550 -0.10254 0.000001000.00000 160 D80 0.05083 -0.11018 0.000001000.00000 161 D81 -0.02599 0.04870 0.000001000.00000 162 D82 -0.04756 0.07360 0.000001000.00000 163 D83 -0.04223 0.06596 0.000001000.00000 164 D84 -0.07821 0.05999 0.000001000.00000 165 D85 -0.07810 0.03728 0.000001000.00000 166 D86 -0.09187 0.02594 0.000001000.00000 167 D87 -0.00192 0.00176 0.000001000.00000 168 D88 -0.00043 -0.02038 0.000001000.00000 169 D89 0.01396 -0.01917 0.000001000.00000 170 D90 -0.00447 0.03055 0.000001000.00000 171 D91 -0.00298 0.00842 0.000001000.00000 172 D92 0.01141 0.00963 0.000001000.00000 173 D93 -0.01596 0.01524 0.000001000.00000 174 D94 -0.01447 -0.00690 0.000001000.00000 175 D95 -0.00008 -0.00569 0.000001000.00000 176 D96 0.04517 -0.05175 0.000001000.00000 177 D97 0.05825 -0.02427 0.000001000.00000 178 D98 0.04315 -0.03281 0.000001000.00000 RFO step: Lambda0=1.836280086D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012833 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 2.66386 0.00000 0.00000 -0.00001 -0.00001 2.66385 R2 2.66377 0.00001 0.00000 0.00001 0.00001 2.66378 R3 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R4 2.66473 0.00000 0.00000 -0.00001 -0.00001 2.66472 R5 2.81231 0.00000 0.00000 -0.00001 -0.00001 2.81230 R6 4.10105 0.00000 0.00000 0.00008 0.00008 4.10113 R7 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R8 2.81223 0.00000 0.00000 0.00001 0.00001 2.81224 R9 4.10180 -0.00001 0.00000 -0.00004 -0.00004 4.10175 R10 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R11 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R12 5.08876 0.00000 0.00000 0.00019 0.00019 5.08895 R13 5.08938 0.00000 0.00000 -0.00017 -0.00017 5.08922 R14 2.63497 0.00000 0.00000 0.00000 0.00000 2.63497 R15 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R16 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R17 2.63950 -0.00001 0.00000 0.00000 0.00000 2.63950 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.63502 0.00000 0.00000 -0.00001 -0.00001 2.63501 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R22 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R23 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R24 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R25 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R26 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R27 2.12817 0.00000 0.00000 -0.00001 -0.00001 2.12816 A1 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A2 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 A3 2.10150 0.00000 0.00000 0.00000 0.00000 2.10151 A4 1.56437 0.00000 0.00000 -0.00006 -0.00006 1.56431 A5 1.86724 0.00000 0.00000 0.00000 0.00000 1.86724 A6 1.87522 0.00000 0.00000 0.00000 0.00000 1.87522 A7 1.73811 0.00000 0.00000 0.00006 0.00006 1.73817 A8 2.19879 0.00000 0.00000 0.00000 0.00000 2.19880 A9 1.86728 0.00000 0.00000 0.00001 0.00001 1.86728 A10 1.87511 0.00000 0.00000 -0.00001 -0.00001 1.87511 A11 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A12 1.56405 0.00000 0.00000 0.00008 0.00008 1.56413 A13 1.73821 0.00000 0.00000 -0.00006 -0.00006 1.73814 A14 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A15 2.02628 0.00000 0.00000 0.00001 0.00001 2.02629 A16 2.35360 0.00000 0.00000 0.00000 0.00000 2.35360 A17 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90331 A18 2.02638 0.00000 0.00000 -0.00002 -0.00002 2.02636 A19 2.35349 0.00001 0.00000 0.00003 0.00003 2.35352 A20 1.11343 0.00000 0.00000 -0.00017 -0.00017 1.11326 A21 1.11315 0.00000 0.00000 0.00013 0.00013 1.11328 A22 1.61850 0.00000 0.00000 -0.00003 -0.00003 1.61847 A23 1.70270 0.00000 0.00000 -0.00003 -0.00003 1.70267 A24 1.74173 0.00000 0.00000 0.00002 0.00002 1.74175 A25 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A26 2.08909 0.00000 0.00000 0.00002 0.00002 2.08910 A27 2.02208 0.00000 0.00000 0.00000 0.00000 2.02208 A28 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A29 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A30 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A31 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A32 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A33 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A34 1.61857 0.00000 0.00000 0.00001 0.00001 1.61858 A35 1.70278 0.00000 0.00000 -0.00008 -0.00008 1.70270 A36 1.74190 0.00000 0.00000 0.00000 0.00000 1.74190 A37 2.10275 0.00000 0.00000 0.00003 0.00003 2.10278 A38 2.08905 0.00000 0.00000 -0.00001 -0.00001 2.08904 A39 2.02207 0.00000 0.00000 0.00001 0.00001 2.02208 A40 1.92415 0.00000 0.00000 -0.00001 -0.00001 1.92414 A41 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A42 1.98126 0.00000 0.00000 0.00000 0.00000 1.98126 A43 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A44 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A45 1.90514 0.00000 0.00000 0.00001 0.00001 1.90514 A46 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A47 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A48 1.92430 -0.00001 0.00000 -0.00007 -0.00007 1.92423 A49 1.87298 0.00000 0.00000 0.00000 0.00000 1.87298 A50 1.92027 0.00000 0.00000 0.00002 0.00002 1.92029 A51 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A52 1.85492 0.00000 0.00000 0.00005 0.00005 1.85497 A53 2.19506 0.00001 0.00000 0.00010 0.00010 2.19516 D1 -0.01603 0.00000 0.00000 -0.00006 -0.00006 -0.01609 D2 3.12327 0.00000 0.00000 -0.00006 -0.00006 3.12321 D3 0.01609 0.00000 0.00000 0.00003 0.00003 0.01612 D4 -3.12315 0.00000 0.00000 0.00002 0.00002 -3.12313 D5 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D6 2.63787 0.00000 0.00000 -0.00005 -0.00005 2.63783 D7 -1.79221 0.00000 0.00000 -0.00012 -0.00012 -1.79233 D8 -2.63810 0.00000 0.00000 -0.00002 -0.00002 -2.63812 D9 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00004 D10 1.85320 0.00000 0.00000 -0.00012 -0.00012 1.85307 D11 1.79207 0.00000 0.00000 -0.00009 -0.00009 1.79198 D12 -1.85292 0.00000 0.00000 -0.00012 -0.00012 -1.85304 D13 0.00018 0.00000 0.00000 -0.00019 -0.00019 -0.00002 D14 -2.68146 0.00000 0.00000 0.00001 0.00001 -2.68144 D15 0.45716 0.00000 0.00000 0.00002 0.00002 0.45718 D16 -0.00996 0.00000 0.00000 0.00002 0.00002 -0.00995 D17 3.12865 0.00000 0.00000 0.00002 0.00002 3.12867 D18 1.93924 0.00000 0.00000 0.00004 0.00004 1.93928 D19 -1.20533 0.00000 0.00000 0.00005 0.00005 -1.20528 D20 1.19539 0.00000 0.00000 0.00013 0.00013 1.19552 D21 -0.92062 0.00000 0.00000 0.00011 0.00011 -0.92050 D22 -2.98002 0.00000 0.00000 0.00012 0.00012 -2.97990 D23 -1.03628 0.00000 0.00000 0.00016 0.00016 -1.03613 D24 3.13090 0.00000 0.00000 0.00013 0.00013 3.13103 D25 1.07149 0.00000 0.00000 0.00014 0.00014 1.07163 D26 -2.97921 0.00000 0.00000 0.00013 0.00013 -2.97908 D27 1.18797 0.00000 0.00000 0.00011 0.00011 1.18808 D28 -0.87144 0.00000 0.00000 0.00012 0.00012 -0.87132 D29 0.00980 0.00000 0.00000 0.00007 0.00007 0.00987 D30 -3.12890 0.00000 0.00000 0.00007 0.00007 -3.12883 D31 2.68165 0.00000 0.00000 0.00005 0.00005 2.68170 D32 -0.45704 0.00000 0.00000 0.00005 0.00005 -0.45699 D33 -1.93934 0.00000 0.00000 0.00010 0.00010 -1.93923 D34 1.20515 0.00000 0.00000 0.00010 0.00010 1.20525 D35 1.03601 0.00000 0.00000 0.00016 0.00016 1.03617 D36 -3.13111 0.00000 0.00000 0.00015 0.00015 -3.13096 D37 -1.07176 0.00000 0.00000 0.00015 0.00015 -1.07161 D38 -1.19555 0.00000 0.00000 0.00013 0.00013 -1.19542 D39 0.92052 0.00000 0.00000 0.00012 0.00012 0.92064 D40 2.97987 0.00000 0.00000 0.00012 0.00012 2.97999 D41 2.97898 0.00000 0.00000 0.00014 0.00014 2.97913 D42 -1.18814 0.00000 0.00000 0.00013 0.00013 -1.18801 D43 0.87122 0.00000 0.00000 0.00013 0.00013 0.87135 D44 1.52895 0.00000 0.00000 -0.00018 -0.00018 1.52877 D45 -1.61569 0.00000 0.00000 -0.00018 -0.00018 -1.61587 D46 -1.52868 0.00000 0.00000 -0.00016 -0.00016 -1.52884 D47 1.61605 0.00000 0.00000 -0.00016 -0.00016 1.61588 D48 0.88810 0.00000 0.00000 0.00035 0.00035 0.88845 D49 -0.88877 0.00000 0.00000 0.00037 0.00037 -0.88840 D50 -1.19636 0.00000 0.00000 -0.00002 -0.00002 -1.19638 D51 1.77614 0.00000 0.00000 -0.00004 -0.00004 1.77610 D52 -2.94904 0.00000 0.00000 0.00003 0.00003 -2.94901 D53 0.02345 0.00000 0.00000 0.00002 0.00002 0.02347 D54 0.59961 0.00000 0.00000 -0.00002 -0.00002 0.59959 D55 -2.71108 0.00000 0.00000 -0.00003 -0.00003 -2.71111 D56 -1.01175 0.00000 0.00000 0.00015 0.00015 -1.01161 D57 -3.02490 0.00000 0.00000 0.00015 0.00015 -3.02475 D58 1.15170 0.00000 0.00000 0.00013 0.00013 1.15183 D59 -2.73732 0.00000 0.00000 0.00017 0.00017 -2.73715 D60 1.53272 0.00000 0.00000 0.00017 0.00017 1.53289 D61 -0.57386 0.00000 0.00000 0.00015 0.00015 -0.57371 D62 0.79315 0.00000 0.00000 0.00013 0.00013 0.79327 D63 -1.22000 0.00000 0.00000 0.00013 0.00013 -1.21987 D64 2.95661 0.00000 0.00000 0.00010 0.00010 2.95671 D65 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D66 2.97321 0.00000 0.00000 -0.00004 -0.00004 2.97318 D67 -2.97305 0.00000 0.00000 -0.00003 -0.00003 -2.97308 D68 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D69 1.19646 0.00000 0.00000 -0.00001 -0.00001 1.19645 D70 2.94927 0.00000 0.00000 -0.00009 -0.00009 2.94918 D71 -0.59974 0.00000 0.00000 -0.00001 -0.00001 -0.59975 D72 -1.77600 0.00000 0.00000 -0.00001 -0.00001 -1.77601 D73 -0.02319 0.00000 0.00000 -0.00009 -0.00009 -0.02328 D74 2.71099 0.00000 0.00000 -0.00002 -0.00002 2.71097 D75 -1.15191 0.00000 0.00000 0.00013 0.00013 -1.15178 D76 1.01160 0.00000 0.00000 0.00011 0.00011 1.01171 D77 3.02468 0.00000 0.00000 0.00014 0.00014 3.02482 D78 0.57383 0.00000 0.00000 0.00014 0.00014 0.57397 D79 2.73734 0.00000 0.00000 0.00012 0.00012 2.73746 D80 -1.53277 0.00000 0.00000 0.00015 0.00015 -1.53262 D81 -2.95699 0.00000 0.00000 0.00022 0.00022 -2.95678 D82 -0.79349 0.00000 0.00000 0.00020 0.00020 -0.79329 D83 1.21960 0.00000 0.00000 0.00023 0.00023 1.21982 D84 0.36484 0.00000 0.00000 -0.00034 -0.00034 0.36450 D85 2.38926 0.00000 0.00000 -0.00033 -0.00033 2.38892 D86 -1.83345 0.00000 0.00000 -0.00033 -0.00033 -1.83378 D87 0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00016 D88 -2.16566 0.00000 0.00000 -0.00012 -0.00012 -2.16578 D89 2.08841 0.00000 0.00000 -0.00020 -0.00020 2.08821 D90 2.16558 0.00000 0.00000 -0.00022 -0.00022 2.16536 D91 -0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00026 D92 -2.02923 0.00000 0.00000 -0.00022 -0.00022 -2.02946 D93 -2.08832 0.00000 0.00000 -0.00022 -0.00022 -2.08854 D94 2.02917 0.00000 0.00000 -0.00015 -0.00015 2.02902 D95 0.00005 0.00000 0.00000 -0.00023 -0.00023 -0.00018 D96 -0.36415 0.00000 0.00000 -0.00033 -0.00033 -0.36449 D97 1.83420 0.00000 0.00000 -0.00037 -0.00037 1.83383 D98 -2.38858 0.00000 0.00000 -0.00033 -0.00033 -2.38891 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.145361D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4097 1.2622 1.3841 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 1.2622 1.3841 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0926 1.0809 1.0809 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4101 1.5353 1.5353 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4882 1.5161 1.5161 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1702 2.1168 1.5529 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0926 1.0809 1.0809 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4882 1.5161 1.5161 -DE/DX = 0.0 ! ! R9 R(4,10) 2.1706 2.2 1.5528 -DE/DX = 0.0 ! ! R10 R(6,8) 1.2205 1.1894 1.1894 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2205 1.1894 1.1894 -DE/DX = 0.0 ! ! R12 R(8,19) 2.6929 2.1669 2.8741 -DE/DX = 0.0 ! ! R13 R(9,22) 2.6932 2.2485 2.8742 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3944 1.4779 1.5164 -DE/DX = 0.0 ! ! R15 R(10,14) 1.1022 1.0798 1.0798 -DE/DX = 0.0 ! ! R16 R(10,18) 1.4898 1.5525 1.5525 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3968 1.9285 1.3194 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0995 1.0713 1.0713 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3944 1.4779 1.5164 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0995 1.0713 1.0713 -DE/DX = 0.0 ! ! R21 R(13,17) 1.1023 1.0798 1.0798 -DE/DX = 0.0 ! ! R22 R(13,21) 1.4898 1.5524 1.5524 -DE/DX = 0.0 ! ! R23 R(18,19) 1.124 1.0832 1.0832 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1262 1.0814 1.0814 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5221 2.0061 1.5586 -DE/DX = 0.0 ! ! R26 R(21,22) 1.124 1.0832 1.0832 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1262 1.0814 1.0814 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.9168 95.9866 112.8111 -DE/DX = 0.0 ! ! A2 A(3,2,4) 125.9798 105.2085 112.5762 -DE/DX = 0.0 ! ! A3 A(3,2,7) 120.4073 140.0 108.7485 -DE/DX = 0.0 ! ! A4 A(3,2,13) 89.6319 112.8331 109.5935 -DE/DX = 0.0 ! ! A5 A(4,2,7) 106.985 96.449 104.7233 -DE/DX = 0.0 ! ! A6 A(4,2,13) 107.4422 99.1783 109.8039 -DE/DX = 0.0 ! ! A7 A(7,2,13) 99.5865 95.9445 111.3298 -DE/DX = 0.0 ! ! A8 A(2,4,5) 125.9817 105.2075 112.575 -DE/DX = 0.0 ! ! A9 A(2,4,6) 106.9871 96.4482 104.7224 -DE/DX = 0.0 ! ! A10 A(2,4,10) 107.4361 108.9542 109.8046 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.4142 140.0 108.7461 -DE/DX = 0.0 ! ! A12 A(5,4,10) 89.6135 109.073 109.5956 -DE/DX = 0.0 ! ! A13 A(6,4,10) 99.592 94.5765 111.3313 -DE/DX = 0.0 ! ! A14 A(1,6,4) 109.0508 116.038 108.8715 -DE/DX = 0.0 ! ! A15 A(1,6,8) 116.0975 111.1929 122.0084 -DE/DX = 0.0 ! ! A16 A(4,6,8) 134.8515 129.1096 129.1096 -DE/DX = 0.0 ! ! A17 A(1,7,2) 109.0518 116.0392 108.8716 -DE/DX = 0.0 ! ! A18 A(1,7,9) 116.1032 111.193 122.0081 -DE/DX = 0.0 ! ! A19 A(2,7,9) 134.8449 129.1097 129.1097 -DE/DX = 0.0 ! ! A20 A(6,8,19) 63.7949 84.2453 63.04 -DE/DX = 0.0 ! ! A21 A(7,9,22) 63.7788 76.2827 63.0417 -DE/DX = 0.0 ! ! A22 A(4,10,11) 92.7331 98.3523 106.6659 -DE/DX = 0.0 ! ! A23 A(4,10,14) 97.5575 108.7056 109.8551 -DE/DX = 0.0 ! ! A24 A(4,10,18) 99.7939 103.9377 108.5989 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.4834 101.0173 113.0141 -DE/DX = 0.0 ! ! A26 A(11,10,18) 119.6958 140.0 107.5119 -DE/DX = 0.0 ! ! A27 A(14,10,18) 115.8566 102.63 111.0057 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.116 102.8838 114.7178 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.7684 124.5039 121.0346 -DE/DX = 0.0 ! ! A30 A(12,11,15) 120.395 132.4003 124.2434 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.1169 102.8839 114.717 -DE/DX = 0.0 ! ! A32 A(11,12,16) 120.3951 132.3997 124.2438 -DE/DX = 0.0 ! ! A33 A(13,12,16) 120.767 124.5044 121.035 -DE/DX = 0.0 ! ! A34 A(2,13,12) 92.7372 100.9397 106.6642 -DE/DX = 0.0 ! ! A35 A(2,13,17) 97.5621 99.3283 109.8512 -DE/DX = 0.0 ! ! A36 A(2,13,21) 99.8035 106.4488 108.5999 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.4785 101.0187 113.016 -DE/DX = 0.0 ! ! A38 A(12,13,21) 119.6938 140.0 107.5128 -DE/DX = 0.0 ! ! A39 A(17,13,21) 115.8563 102.631 111.0073 -DE/DX = 0.0 ! ! A40 A(10,18,19) 110.2459 110.1188 110.1188 -DE/DX = 0.0 ! ! A41 A(10,18,20) 107.3137 108.5458 108.5458 -DE/DX = 0.0 ! ! A42 A(10,18,21) 113.5179 100.7921 109.3531 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.2861 107.2875 107.2875 -DE/DX = 0.0 ! ! A44 A(19,18,21) 110.0259 118.4401 111.1658 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.1563 111.2474 110.3174 -DE/DX = 0.0 ! ! A46 A(8,19,18) 125.7889 128.2515 114.9401 -DE/DX = 0.0 ! ! A47 A(13,21,18) 113.5173 100.7931 109.3535 -DE/DX = 0.0 ! ! A48 A(13,21,22) 110.2542 110.1204 110.1204 -DE/DX = 0.0 ! ! A49 A(13,21,23) 107.3141 108.5455 108.5455 -DE/DX = 0.0 ! ! A50 A(18,21,22) 110.0234 118.4397 111.166 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.157 111.2464 110.3161 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.2792 107.2867 107.2867 -DE/DX = 0.0 ! ! A53 A(9,22,21) 125.768 132.5755 114.9363 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -0.9187 43.1754 0.121 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 178.9504 -156.3631 -178.7998 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 0.9221 -43.1745 -0.121 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -178.9432 156.3603 178.798 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) -0.0184 0.0026 0.0041 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 151.1391 146.0623 117.98 -DE/DX = 0.0 ! ! D7 D(3,2,4,10) -102.6861 -116.831 -122.3914 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -151.152 -146.0582 -117.9759 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) 0.0055 0.0015 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,4,10) 106.1803 97.1081 119.6287 -DE/DX = 0.0 ! ! D11 D(13,2,4,5) 102.6778 116.828 122.397 -DE/DX = 0.0 ! ! D12 D(13,2,4,6) -106.1647 -97.1123 -119.627 -DE/DX = 0.0 ! ! D13 D(13,2,4,10) 0.01 -0.0057 0.0016 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -153.6361 -95.6154 -120.487 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 26.1933 60.6944 60.6944 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -0.5709 27.4383 0.0692 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 179.2585 -176.2519 -178.7495 -DE/DX = 0.0 ! ! D18 D(13,2,7,1) 111.1102 127.41 118.6681 -DE/DX = 0.0 ! ! D19 D(13,2,7,9) -69.0604 -76.2802 -60.1506 -DE/DX = 0.0 ! ! D20 D(3,2,13,12) 68.4907 36.076 69.0144 -DE/DX = 0.0 ! ! D21 D(3,2,13,17) -52.7474 -67.1637 -53.8043 -DE/DX = 0.0 ! ! D22 D(3,2,13,21) -170.7427 -173.3974 -175.381 -DE/DX = 0.0 ! ! D23 D(4,2,13,12) -59.3747 -74.8007 -55.1316 -DE/DX = 0.0 ! ! D24 D(4,2,13,17) 179.3871 -178.0404 -177.9504 -DE/DX = 0.0 ! ! D25 D(4,2,13,21) 61.3918 75.7259 60.473 -DE/DX = 0.0 ! ! D26 D(7,2,13,12) -170.6963 -172.3406 -170.6375 -DE/DX = 0.0 ! ! D27 D(7,2,13,17) 68.0656 84.4197 66.5438 -DE/DX = 0.0 ! ! D28 D(7,2,13,21) -49.9298 -21.8139 -55.0329 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 0.5616 -27.4408 -0.0692 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -179.2725 176.2538 178.7514 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 153.6475 95.6098 120.4838 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -26.1866 -60.6956 -60.6956 -DE/DX = 0.0 ! ! D33 D(10,4,6,1) -111.1157 -137.1334 -118.6692 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) 69.0502 66.5612 60.1514 -DE/DX = 0.0 ! ! D35 D(2,4,10,11) 59.3588 73.2753 55.129 -DE/DX = 0.0 ! ! D36 D(2,4,10,14) -179.3994 177.9681 177.9486 -DE/DX = 0.0 ! ! D37 D(2,4,10,18) -61.4072 -73.2552 -60.4749 -DE/DX = 0.0 ! ! D38 D(5,4,10,11) -68.5 -41.0683 -69.0174 -DE/DX = 0.0 ! ! D39 D(5,4,10,14) 52.7418 63.6245 53.8022 -DE/DX = 0.0 ! ! D40 D(5,4,10,18) 170.734 172.4012 175.3786 -DE/DX = 0.0 ! ! D41 D(6,4,10,11) 170.683 171.706 170.635 -DE/DX = 0.0 ! ! D42 D(6,4,10,14) -68.0752 -83.6011 -66.5453 -DE/DX = 0.0 ! ! D43 D(6,4,10,18) 49.917 25.1755 55.0311 -DE/DX = 0.0 ! ! D44 D(1,6,8,19) 87.6025 117.3098 98.1679 -DE/DX = 0.0 ! ! D45 D(4,6,8,19) -92.5721 -85.4746 -80.516 -DE/DX = 0.0 ! ! D46 D(1,7,9,22) -87.5869 -111.9853 -98.1664 -DE/DX = 0.0 ! ! D47 D(2,7,9,22) 92.5927 90.7947 80.5153 -DE/DX = 0.0 ! ! D48 D(6,8,19,18) 50.8847 25.4575 49.6925 -DE/DX = 0.0 ! ! D49 D(7,9,22,21) -50.9225 -31.4171 -49.6906 -DE/DX = 0.0 ! ! D50 D(4,10,11,12) -68.5462 -68.4724 -58.188 -DE/DX = 0.0 ! ! D51 D(4,10,11,15) 101.7654 116.2503 122.5255 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) -168.9678 -179.4998 -179.0087 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) 1.3437 5.2229 1.7048 -DE/DX = 0.0 ! ! D54 D(18,10,11,12) 34.355 55.1494 58.1435 -DE/DX = 0.0 ! ! D55 D(18,10,11,15) -155.3334 -120.1279 -121.143 -DE/DX = 0.0 ! ! D56 D(4,10,18,19) -57.9692 -58.4994 -62.2334 -DE/DX = 0.0 ! ! D57 D(4,10,18,20) -173.314 -175.6742 -179.4082 -DE/DX = 0.0 ! ! D58 D(4,10,18,21) 65.9878 67.3845 60.1936 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -156.8367 179.5897 -177.2878 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 87.8186 62.4149 65.5374 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) -32.8796 -54.5264 -54.8608 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 45.444 54.719 58.6359 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -69.9008 -62.4557 -58.5388 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) 169.401 -179.397 -178.937 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0059 -0.0004 -0.0009 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) 170.3526 -174.7278 -179.2599 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) -170.3432 174.7278 179.2596 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0035 0.0004 0.0006 -DE/DX = 0.0 ! ! D69 D(11,12,13,2) 68.552 77.617 58.1887 -DE/DX = 0.0 ! ! D70 D(11,12,13,17) 168.9807 179.495 179.0047 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -34.3624 -55.1502 -58.1435 -DE/DX = 0.0 ! ! D72 D(16,12,13,2) -101.7572 -107.1064 -122.5262 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) -1.3285 -5.2285 -1.7102 -DE/DX = 0.0 ! ! D74 D(16,12,13,21) 155.3284 120.1264 121.1416 -DE/DX = 0.0 ! ! D75 D(2,13,21,18) -65.9996 -76.7479 -60.1912 -DE/DX = 0.0 ! ! D76 D(2,13,21,22) 57.9602 49.137 62.2375 -DE/DX = 0.0 ! ! D77 D(2,13,21,23) 173.3013 166.3116 179.4121 -DE/DX = 0.0 ! ! D78 D(12,13,21,18) 32.8779 54.5285 54.8623 -DE/DX = 0.0 ! ! D79 D(12,13,21,22) 156.8378 -179.5866 177.2909 -DE/DX = 0.0 ! ! D80 D(12,13,21,23) -87.8211 -62.412 -65.5345 -DE/DX = 0.0 ! ! D81 D(17,13,21,18) -169.4232 179.4032 178.9426 -DE/DX = 0.0 ! ! D82 D(17,13,21,22) -45.4634 -54.7118 -58.6288 -DE/DX = 0.0 ! ! D83 D(17,13,21,23) 69.8778 62.4628 58.5458 -DE/DX = 0.0 ! ! D84 D(10,18,19,8) 20.9039 40.7027 16.3757 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) 136.8942 158.6569 134.3299 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -105.0488 -74.4594 -104.9759 -DE/DX = 0.0 ! ! D87 D(10,18,21,13) 0.0021 -0.0009 -0.0007 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) -124.0831 -120.1 -121.8017 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) 119.6569 114.9295 119.3078 -DE/DX = 0.0 ! ! D90 D(19,18,21,13) 124.0787 120.0955 121.7979 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0065 -0.0035 -0.0031 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.2665 -124.974 -118.8937 -DE/DX = 0.0 ! ! D93 D(20,18,21,13) -119.652 -114.9316 -119.3099 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.2628 124.9694 118.8891 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0028 -0.0011 -0.0015 -DE/DX = 0.0 ! ! D96 D(13,21,22,9) -20.8644 -30.1218 -16.3785 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 105.0917 85.0427 104.9749 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) -136.8556 -148.0761 -134.3328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040933 0.050162 0.342444 2 6 0 0.243543 0.728439 -1.028910 3 1 0 -0.128378 1.373834 -1.828210 4 6 0 0.283153 -0.680914 -1.052904 5 1 0 -0.052955 -1.318645 -1.873907 6 6 0 1.423531 -1.098519 -0.192792 7 6 0 1.359622 1.179883 -0.154078 8 8 0 1.912728 -2.169764 0.127864 9 8 0 1.788299 2.265429 0.203033 10 6 0 -1.367070 -1.398701 0.160747 11 6 0 -2.316994 -0.754263 -0.630831 12 6 0 -2.355982 0.641752 -0.607004 13 6 0 -1.442649 1.310857 0.206906 14 1 0 -1.177446 -2.477742 0.039678 15 1 0 -2.905984 -1.314672 -1.371037 16 1 0 -2.976072 1.193337 -1.328195 17 1 0 -1.313883 2.402337 0.122933 18 6 0 -0.985542 -0.815711 1.477542 19 1 0 0.034019 -1.177603 1.782414 20 1 0 -1.705839 -1.218586 2.243783 21 6 0 -1.027947 0.705562 1.503453 22 1 0 -0.029844 1.113040 1.821553 23 1 0 -1.768797 1.041406 2.282313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360356 0.000000 3 H 3.342118 1.092584 0.000000 4 C 2.360351 1.410114 2.234378 0.000000 5 H 3.342186 2.234386 2.693922 1.092572 0.000000 6 C 1.409657 2.330073 3.345975 1.488170 2.248247 7 C 1.409606 1.488208 2.248216 2.330073 3.346016 8 O 2.233955 3.538910 4.533147 2.503278 2.931791 9 O 2.233980 2.503256 2.931644 3.538895 4.533153 10 C 3.707654 2.921315 3.630049 2.170577 2.423453 11 C 4.537168 2.985502 3.279109 2.635202 2.643793 12 C 4.536991 2.634967 2.643767 2.985516 3.279044 13 C 3.707163 2.170183 2.423421 2.921073 3.629781 14 H 4.103648 3.666155 4.407288 2.560405 2.503956 15 H 5.410247 3.769731 3.892578 3.267024 2.897010 16 H 5.410011 3.266745 2.896887 3.769768 3.892617 17 H 4.103133 2.560128 2.504037 3.666000 4.407155 18 C 3.346301 3.190196 4.056702 2.833886 3.514949 19 H 2.758373 3.403004 4.424117 2.889255 3.660074 20 H 4.388976 4.278027 5.078400 3.887586 4.438176 21 C 3.345969 2.833738 3.515080 3.190025 4.056424 22 H 2.757823 2.889255 3.660394 3.402755 4.423804 23 H 4.388587 3.887372 4.438229 4.277915 5.078200 6 7 8 9 10 6 C 0.000000 7 C 2.279627 0.000000 8 O 1.220532 3.406692 0.000000 9 O 3.406741 1.220534 4.437575 0.000000 10 C 2.828879 3.766040 3.369376 4.835700 0.000000 11 C 3.781788 4.181593 4.524357 5.164039 1.394364 12 C 4.181487 3.781592 5.163965 4.524108 2.393916 13 C 3.765613 2.828459 4.835238 3.369012 2.711005 14 H 2.953198 4.455612 3.106735 5.596428 1.102246 15 H 4.492180 5.089124 5.118385 6.109919 2.172943 16 H 5.089033 4.491878 6.109903 5.117936 3.394775 17 H 4.455234 2.952754 5.595994 3.106234 3.801598 18 C 2.945102 3.484877 3.472040 4.337279 1.489762 19 H 2.416286 3.326404 2.692855 4.174495 2.154470 20 H 3.967905 4.571591 4.298358 5.339665 2.118076 21 C 3.484494 2.944974 4.336739 3.472106 2.519084 22 H 3.325790 2.416237 4.173604 2.693186 3.294737 23 H 4.571256 3.967642 5.339184 4.298206 3.258304 11 12 13 14 15 11 C 0.000000 12 C 1.396762 0.000000 13 C 2.393952 1.394393 0.000000 14 H 2.172219 3.396820 3.801550 0.000000 15 H 1.099487 2.171138 3.394798 2.516087 0.000000 16 H 2.171139 1.099488 2.172955 4.310796 2.509353 17 H 3.396840 2.172198 1.102253 4.882696 4.310787 18 C 2.494349 2.889227 2.519078 2.206044 3.471522 19 H 3.395620 3.838161 3.294724 2.489004 4.313544 20 H 2.975318 3.465621 3.258254 2.592827 3.810054 21 C 2.889274 2.494350 1.489763 3.506909 3.983850 22 H 3.838237 3.395721 2.154584 4.169627 4.935443 23 H 3.465740 2.975343 2.118086 4.214678 4.493469 16 17 18 19 20 16 H 0.000000 17 H 2.516014 0.000000 18 C 3.983797 3.506937 0.000000 19 H 4.935372 4.169735 1.124019 0.000000 20 H 4.493317 4.214584 1.126172 1.800457 0.000000 21 C 3.471505 2.206047 1.522084 2.179885 2.170246 22 H 4.313655 2.489247 2.179858 2.291867 2.902364 23 H 3.810035 2.592682 2.170260 2.902420 2.261197 21 22 23 21 C 0.000000 22 H 1.124026 0.000000 23 H 1.126177 1.800386 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 8 0 -2.077274 0.000221 0.273936 2 6 0 -0.292122 -0.705124 -1.099746 3 1 0 0.065923 -1.347133 -1.908059 4 6 0 -0.292020 0.704990 -1.099901 5 1 0 0.066365 1.346790 -1.908212 6 6 0 -1.424937 1.139944 -0.238528 7 6 0 -1.425226 -1.139684 -0.238353 8 8 0 -1.885624 2.218966 0.097889 9 8 0 -1.886164 -2.218609 0.098038 10 6 0 1.371006 1.355400 0.134081 11 6 0 2.306802 0.697940 -0.663593 12 6 0 2.306453 -0.698822 -0.663381 13 6 0 1.370236 -1.355605 0.134407 14 1 0 1.212415 2.441246 0.030481 15 1 0 2.915351 1.253973 -1.391169 16 1 0 2.914770 -1.255381 -1.390751 17 1 0 1.211345 -2.441451 0.031188 18 6 0 0.966029 0.761208 1.438811 19 1 0 -0.044631 1.146463 1.744689 20 1 0 1.693129 1.130627 2.215417 21 6 0 0.965569 -0.760876 1.438989 22 1 0 -0.045313 -1.145404 1.745080 23 1 0 1.692407 -1.130569 2.215717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200817 0.8808718 0.6754200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205099 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205279 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829368 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677282 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677308 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 6.263264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080678 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149005 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148931 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 C 4.080737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859922 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859925 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861890 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151519 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892501 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897102 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151517 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897109 Mulliken charges: 1 1 O -0.264531 2 C -0.205099 3 H 0.170614 4 C -0.205279 5 H 0.170632 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C -0.080678 11 C -0.149005 12 C -0.148931 13 C -0.080737 14 H 0.138111 15 H 0.140078 16 H 0.140075 17 H 0.138110 18 C -0.151519 19 H 0.107499 20 H 0.102898 21 C -0.151517 22 H 0.107497 23 H 0.102891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264531 2 C -0.034485 4 C -0.034647 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C 0.057433 11 C -0.008927 12 C -0.008856 13 C 0.057373 18 C 0.058878 21 C 0.058871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0006 Z= -1.7786 Tot= 5.5639 N-N= 4.705607762819D+02 E-N=-8.432730310810D+02 KE=-4.715049190460D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|JO1213|17-Dec-201 5|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|O,2.0409325541,0.0501621827,0.3424442982|C,0.24 35430226,0.7284387258,-1.0289099864|H,-0.1283781596,1.373833962,-1.828 20958|C,0.2831527102,-0.6809142638,-1.0529037925|H,-0.0529546422,-1.31 86445354,-1.8739065438|C,1.4235309793,-1.0985194289,-0.1927915284|C,1. 3596216633,1.1798830575,-0.154078187|O,1.9127277916,-2.1697640846,0.12 78638527|O,1.788298793,2.2654292348,0.2030327315|C,-1.3670702963,-1.39 87009305,0.1607472407|C,-2.316994347,-0.7542631598,-0.6308310204|C,-2. 3559820274,0.6417515299,-0.6070043411|C,-1.4426486386,1.3108570977,0.2 069062084|H,-1.1774460071,-2.4777424443,0.039678496|H,-2.9059838258,-1 .3146715446,-1.3710373014|H,-2.9760719444,1.1933370356,-1.3281951209|H ,-1.3138828068,2.4023373183,0.1229332631|C,-0.9855418916,-0.8157106368 ,1.477541872|H,0.0340191834,-1.177602587,1.7824144998|H,-1.7058389434, -1.218585758,2.2437834174|C,-1.0279465243,0.7055615312,1.503453253|H,- 0.0298440972,1.1130402666,1.8215525929|H,-1.7687974058,1.0414058618,2. 2823129463||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=7.90 1e-009|RMSF=5.631e-006|Dipole=-2.0697938,-0.0460463,-0.711024|PG=C01 [ X(C10H10O3)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 19:03:57 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.0409325541,0.0501621827,0.3424442982 C,0,0.2435430226,0.7284387258,-1.0289099864 H,0,-0.1283781596,1.373833962,-1.82820958 C,0,0.2831527102,-0.6809142638,-1.0529037925 H,0,-0.0529546422,-1.3186445354,-1.8739065438 C,0,1.4235309793,-1.0985194289,-0.1927915284 C,0,1.3596216633,1.1798830575,-0.154078187 O,0,1.9127277916,-2.1697640846,0.1278638527 O,0,1.788298793,2.2654292348,0.2030327315 C,0,-1.3670702963,-1.3987009305,0.1607472407 C,0,-2.316994347,-0.7542631598,-0.6308310204 C,0,-2.3559820274,0.6417515299,-0.6070043411 C,0,-1.4426486386,1.3108570977,0.2069062084 H,0,-1.1774460071,-2.4777424443,0.039678496 H,0,-2.9059838258,-1.3146715446,-1.3710373014 H,0,-2.9760719444,1.1933370356,-1.3281951209 H,0,-1.3138828068,2.4023373183,0.1229332631 C,0,-0.9855418916,-0.8157106368,1.477541872 H,0,0.0340191834,-1.177602587,1.7824144998 H,0,-1.7058389434,-1.218585758,2.2437834174 C,0,-1.0279465243,0.7055615312,1.503453253 H,0,-0.0298440972,1.1130402666,1.8215525929 H,0,-1.7687974058,1.0414058618,2.2823129463 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4097 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1702 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.1706 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.2205 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.6929 calculate D2E/DX2 analytically ! ! R13 R(9,22) 2.6932 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.1023 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.4898 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.124 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 107.9168 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 125.9798 calculate D2E/DX2 analytically ! ! A3 A(3,2,7) 120.4073 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 89.6319 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 106.985 calculate D2E/DX2 analytically ! ! A6 A(4,2,13) 107.4422 calculate D2E/DX2 analytically ! ! A7 A(7,2,13) 99.5865 calculate D2E/DX2 analytically ! ! A8 A(2,4,5) 125.9817 calculate D2E/DX2 analytically ! ! A9 A(2,4,6) 106.9871 calculate D2E/DX2 analytically ! ! A10 A(2,4,10) 107.4361 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 120.4142 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 89.6135 calculate D2E/DX2 analytically ! ! A13 A(6,4,10) 99.592 calculate D2E/DX2 analytically ! ! A14 A(1,6,4) 109.0508 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 116.0975 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 134.8515 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 109.0518 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 116.1032 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 134.8449 calculate D2E/DX2 analytically ! ! A20 A(6,8,19) 63.7949 calculate D2E/DX2 analytically ! ! A21 A(7,9,22) 63.7788 calculate D2E/DX2 analytically ! ! A22 A(4,10,11) 92.7331 calculate D2E/DX2 analytically ! ! A23 A(4,10,14) 97.5575 calculate D2E/DX2 analytically ! ! A24 A(4,10,18) 99.7939 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.4834 calculate D2E/DX2 analytically ! ! A26 A(11,10,18) 119.6958 calculate D2E/DX2 analytically ! ! A27 A(14,10,18) 115.8566 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 118.116 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 120.7684 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 120.395 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 118.1169 calculate D2E/DX2 analytically ! ! A32 A(11,12,16) 120.3951 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.767 calculate D2E/DX2 analytically ! ! A34 A(2,13,12) 92.7372 calculate D2E/DX2 analytically ! ! A35 A(2,13,17) 97.5621 calculate D2E/DX2 analytically ! ! A36 A(2,13,21) 99.8035 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.4785 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 119.6938 calculate D2E/DX2 analytically ! ! A39 A(17,13,21) 115.8563 calculate D2E/DX2 analytically ! ! A40 A(10,18,19) 110.2459 calculate D2E/DX2 analytically ! ! A41 A(10,18,20) 107.3137 calculate D2E/DX2 analytically ! ! A42 A(10,18,21) 113.5179 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 106.2861 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 110.0259 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 109.1563 calculate D2E/DX2 analytically ! ! A46 A(8,19,18) 125.7889 calculate D2E/DX2 analytically ! ! A47 A(13,21,18) 113.5173 calculate D2E/DX2 analytically ! ! A48 A(13,21,22) 110.2542 calculate D2E/DX2 analytically ! ! A49 A(13,21,23) 107.3141 calculate D2E/DX2 analytically ! ! A50 A(18,21,22) 110.0234 calculate D2E/DX2 analytically ! ! A51 A(18,21,23) 109.157 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 106.2792 calculate D2E/DX2 analytically ! ! A53 A(9,22,21) 125.768 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,4) -0.9187 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,8) 178.9504 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,2) 0.9221 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,9) -178.9432 calculate D2E/DX2 analytically ! ! D5 D(3,2,4,5) -0.0184 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,6) 151.1391 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,10) -102.6861 calculate D2E/DX2 analytically ! ! D8 D(7,2,4,5) -151.152 calculate D2E/DX2 analytically ! ! D9 D(7,2,4,6) 0.0055 calculate D2E/DX2 analytically ! ! D10 D(7,2,4,10) 106.1803 calculate D2E/DX2 analytically ! ! D11 D(13,2,4,5) 102.6778 calculate D2E/DX2 analytically ! ! D12 D(13,2,4,6) -106.1647 calculate D2E/DX2 analytically ! ! D13 D(13,2,4,10) 0.01 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,1) -153.6361 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,9) 26.1933 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,1) -0.5709 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,9) 179.2585 calculate D2E/DX2 analytically ! ! D18 D(13,2,7,1) 111.1102 calculate D2E/DX2 analytically ! ! D19 D(13,2,7,9) -69.0604 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,12) 68.4907 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,17) -52.7474 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,21) -170.7427 calculate D2E/DX2 analytically ! ! D23 D(4,2,13,12) -59.3747 calculate D2E/DX2 analytically ! ! D24 D(4,2,13,17) 179.3871 calculate D2E/DX2 analytically ! ! D25 D(4,2,13,21) 61.3918 calculate D2E/DX2 analytically ! ! D26 D(7,2,13,12) -170.6963 calculate D2E/DX2 analytically ! ! D27 D(7,2,13,17) 68.0656 calculate D2E/DX2 analytically ! ! D28 D(7,2,13,21) -49.9298 calculate D2E/DX2 analytically ! ! D29 D(2,4,6,1) 0.5616 calculate D2E/DX2 analytically ! ! D30 D(2,4,6,8) -179.2725 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,1) 153.6475 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,8) -26.1866 calculate D2E/DX2 analytically ! ! D33 D(10,4,6,1) -111.1157 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,8) 69.0502 calculate D2E/DX2 analytically ! ! D35 D(2,4,10,11) 59.3588 calculate D2E/DX2 analytically ! ! D36 D(2,4,10,14) -179.3994 calculate D2E/DX2 analytically ! ! D37 D(2,4,10,18) -61.4072 calculate D2E/DX2 analytically ! ! D38 D(5,4,10,11) -68.5 calculate D2E/DX2 analytically ! ! D39 D(5,4,10,14) 52.7418 calculate D2E/DX2 analytically ! ! D40 D(5,4,10,18) 170.734 calculate D2E/DX2 analytically ! ! D41 D(6,4,10,11) 170.683 calculate D2E/DX2 analytically ! ! D42 D(6,4,10,14) -68.0752 calculate D2E/DX2 analytically ! ! D43 D(6,4,10,18) 49.917 calculate D2E/DX2 analytically ! ! D44 D(1,6,8,19) 87.6025 calculate D2E/DX2 analytically ! ! D45 D(4,6,8,19) -92.5721 calculate D2E/DX2 analytically ! ! D46 D(1,7,9,22) -87.5869 calculate D2E/DX2 analytically ! ! D47 D(2,7,9,22) 92.5927 calculate D2E/DX2 analytically ! ! D48 D(6,8,19,18) 50.8847 calculate D2E/DX2 analytically ! ! D49 D(7,9,22,21) -50.9225 calculate D2E/DX2 analytically ! ! D50 D(4,10,11,12) -68.5462 calculate D2E/DX2 analytically ! ! D51 D(4,10,11,15) 101.7654 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,12) -168.9678 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,15) 1.3437 calculate D2E/DX2 analytically ! ! D54 D(18,10,11,12) 34.355 calculate D2E/DX2 analytically ! ! D55 D(18,10,11,15) -155.3334 calculate D2E/DX2 analytically ! ! D56 D(4,10,18,19) -57.9692 calculate D2E/DX2 analytically ! ! D57 D(4,10,18,20) -173.314 calculate D2E/DX2 analytically ! ! D58 D(4,10,18,21) 65.9878 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) -156.8367 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) 87.8186 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) -32.8796 calculate D2E/DX2 analytically ! ! D62 D(14,10,18,19) 45.444 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,20) -69.9008 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,21) 169.401 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.0059 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,16) 170.3526 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) -170.3432 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) 0.0035 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,2) 68.552 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,17) 168.9807 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,21) -34.3624 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,2) -101.7572 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,17) -1.3285 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,21) 155.3284 calculate D2E/DX2 analytically ! ! D75 D(2,13,21,18) -65.9996 calculate D2E/DX2 analytically ! ! D76 D(2,13,21,22) 57.9602 calculate D2E/DX2 analytically ! ! D77 D(2,13,21,23) 173.3013 calculate D2E/DX2 analytically ! ! D78 D(12,13,21,18) 32.8779 calculate D2E/DX2 analytically ! ! D79 D(12,13,21,22) 156.8378 calculate D2E/DX2 analytically ! ! D80 D(12,13,21,23) -87.8211 calculate D2E/DX2 analytically ! ! D81 D(17,13,21,18) -169.4232 calculate D2E/DX2 analytically ! ! D82 D(17,13,21,22) -45.4634 calculate D2E/DX2 analytically ! ! D83 D(17,13,21,23) 69.8778 calculate D2E/DX2 analytically ! ! D84 D(10,18,19,8) 20.9039 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,8) 136.8942 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,8) -105.0488 calculate D2E/DX2 analytically ! ! D87 D(10,18,21,13) 0.0021 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,22) -124.0831 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,23) 119.6569 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,13) 124.0787 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0065 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.2665 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,13) -119.652 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.2628 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0028 calculate D2E/DX2 analytically ! ! D96 D(13,21,22,9) -20.8644 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,9) 105.0917 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,9) -136.8556 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 8 0 2.040933 0.050162 0.342444 2 6 0 0.243543 0.728439 -1.028910 3 1 0 -0.128378 1.373834 -1.828210 4 6 0 0.283153 -0.680914 -1.052904 5 1 0 -0.052955 -1.318645 -1.873907 6 6 0 1.423531 -1.098519 -0.192792 7 6 0 1.359622 1.179883 -0.154078 8 8 0 1.912728 -2.169764 0.127864 9 8 0 1.788299 2.265429 0.203033 10 6 0 -1.367070 -1.398701 0.160747 11 6 0 -2.316994 -0.754263 -0.630831 12 6 0 -2.355982 0.641752 -0.607004 13 6 0 -1.442649 1.310857 0.206906 14 1 0 -1.177446 -2.477742 0.039678 15 1 0 -2.905984 -1.314672 -1.371037 16 1 0 -2.976072 1.193337 -1.328195 17 1 0 -1.313883 2.402337 0.122933 18 6 0 -0.985542 -0.815711 1.477542 19 1 0 0.034019 -1.177603 1.782414 20 1 0 -1.705839 -1.218586 2.243783 21 6 0 -1.027947 0.705562 1.503453 22 1 0 -0.029844 1.113040 1.821553 23 1 0 -1.768797 1.041406 2.282313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360356 0.000000 3 H 3.342118 1.092584 0.000000 4 C 2.360351 1.410114 2.234378 0.000000 5 H 3.342186 2.234386 2.693922 1.092572 0.000000 6 C 1.409657 2.330073 3.345975 1.488170 2.248247 7 C 1.409606 1.488208 2.248216 2.330073 3.346016 8 O 2.233955 3.538910 4.533147 2.503278 2.931791 9 O 2.233980 2.503256 2.931644 3.538895 4.533153 10 C 3.707654 2.921315 3.630049 2.170577 2.423453 11 C 4.537168 2.985502 3.279109 2.635202 2.643793 12 C 4.536991 2.634967 2.643767 2.985516 3.279044 13 C 3.707163 2.170183 2.423421 2.921073 3.629781 14 H 4.103648 3.666155 4.407288 2.560405 2.503956 15 H 5.410247 3.769731 3.892578 3.267024 2.897010 16 H 5.410011 3.266745 2.896887 3.769768 3.892617 17 H 4.103133 2.560128 2.504037 3.666000 4.407155 18 C 3.346301 3.190196 4.056702 2.833886 3.514949 19 H 2.758373 3.403004 4.424117 2.889255 3.660074 20 H 4.388976 4.278027 5.078400 3.887586 4.438176 21 C 3.345969 2.833738 3.515080 3.190025 4.056424 22 H 2.757823 2.889255 3.660394 3.402755 4.423804 23 H 4.388587 3.887372 4.438229 4.277915 5.078200 6 7 8 9 10 6 C 0.000000 7 C 2.279627 0.000000 8 O 1.220532 3.406692 0.000000 9 O 3.406741 1.220534 4.437575 0.000000 10 C 2.828879 3.766040 3.369376 4.835700 0.000000 11 C 3.781788 4.181593 4.524357 5.164039 1.394364 12 C 4.181487 3.781592 5.163965 4.524108 2.393916 13 C 3.765613 2.828459 4.835238 3.369012 2.711005 14 H 2.953198 4.455612 3.106735 5.596428 1.102246 15 H 4.492180 5.089124 5.118385 6.109919 2.172943 16 H 5.089033 4.491878 6.109903 5.117936 3.394775 17 H 4.455234 2.952754 5.595994 3.106234 3.801598 18 C 2.945102 3.484877 3.472040 4.337279 1.489762 19 H 2.416286 3.326404 2.692855 4.174495 2.154470 20 H 3.967905 4.571591 4.298358 5.339665 2.118076 21 C 3.484494 2.944974 4.336739 3.472106 2.519084 22 H 3.325790 2.416237 4.173604 2.693186 3.294737 23 H 4.571256 3.967642 5.339184 4.298206 3.258304 11 12 13 14 15 11 C 0.000000 12 C 1.396762 0.000000 13 C 2.393952 1.394393 0.000000 14 H 2.172219 3.396820 3.801550 0.000000 15 H 1.099487 2.171138 3.394798 2.516087 0.000000 16 H 2.171139 1.099488 2.172955 4.310796 2.509353 17 H 3.396840 2.172198 1.102253 4.882696 4.310787 18 C 2.494349 2.889227 2.519078 2.206044 3.471522 19 H 3.395620 3.838161 3.294724 2.489004 4.313544 20 H 2.975318 3.465621 3.258254 2.592827 3.810054 21 C 2.889274 2.494350 1.489763 3.506909 3.983850 22 H 3.838237 3.395721 2.154584 4.169627 4.935443 23 H 3.465740 2.975343 2.118086 4.214678 4.493469 16 17 18 19 20 16 H 0.000000 17 H 2.516014 0.000000 18 C 3.983797 3.506937 0.000000 19 H 4.935372 4.169735 1.124019 0.000000 20 H 4.493317 4.214584 1.126172 1.800457 0.000000 21 C 3.471505 2.206047 1.522084 2.179885 2.170246 22 H 4.313655 2.489247 2.179858 2.291867 2.902364 23 H 3.810035 2.592682 2.170260 2.902420 2.261197 21 22 23 21 C 0.000000 22 H 1.124026 0.000000 23 H 1.126177 1.800386 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 8 0 -2.077274 0.000221 0.273936 2 6 0 -0.292122 -0.705124 -1.099746 3 1 0 0.065923 -1.347133 -1.908059 4 6 0 -0.292020 0.704990 -1.099901 5 1 0 0.066365 1.346790 -1.908212 6 6 0 -1.424937 1.139944 -0.238528 7 6 0 -1.425226 -1.139684 -0.238353 8 8 0 -1.885624 2.218966 0.097889 9 8 0 -1.886164 -2.218609 0.098038 10 6 0 1.371006 1.355400 0.134081 11 6 0 2.306802 0.697940 -0.663593 12 6 0 2.306453 -0.698822 -0.663381 13 6 0 1.370236 -1.355605 0.134407 14 1 0 1.212415 2.441246 0.030481 15 1 0 2.915351 1.253973 -1.391169 16 1 0 2.914770 -1.255381 -1.390751 17 1 0 1.211345 -2.441451 0.031188 18 6 0 0.966029 0.761208 1.438811 19 1 0 -0.044631 1.146463 1.744689 20 1 0 1.693129 1.130627 2.215417 21 6 0 0.965569 -0.760876 1.438989 22 1 0 -0.045313 -1.145404 1.745080 23 1 0 1.692407 -1.130569 2.215717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200817 0.8808718 0.6754200 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 470.5607762819 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\JOH_exo_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.504198411280E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205099 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205279 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829368 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677282 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677308 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 6.263264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080678 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149006 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148931 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 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 C 4.080737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859922 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859925 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861890 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151519 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892501 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897102 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151517 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897109 Mulliken charges: 1 1 O -0.264531 2 C -0.205099 3 H 0.170614 4 C -0.205279 5 H 0.170632 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C -0.080678 11 C -0.149006 12 C -0.148931 13 C -0.080737 14 H 0.138111 15 H 0.140078 16 H 0.140075 17 H 0.138110 18 C -0.151519 19 H 0.107499 20 H 0.102898 21 C -0.151517 22 H 0.107497 23 H 0.102891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264531 2 C -0.034485 4 C -0.034647 6 C 0.322718 7 C 0.322692 8 O -0.263256 9 O -0.263264 10 C 0.057433 11 C -0.008927 12 C -0.008856 13 C 0.057373 18 C 0.058878 21 C 0.058871 APT charges: 1 1 O -0.819601 2 C -0.135775 3 H 0.094425 4 C -0.136419 5 H 0.094484 6 C 1.155112 7 C 1.154895 8 O -0.718167 9 O -0.718143 10 C -0.119172 11 C -0.157252 12 C -0.156921 13 C -0.119648 14 H 0.098339 15 H 0.140653 16 H 0.140650 17 H 0.098379 18 C -0.063209 19 H 0.057116 20 H 0.058142 21 C -0.063148 22 H 0.057115 23 H 0.058127 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.819601 2 C -0.041349 4 C -0.041935 6 C 1.155112 7 C 1.154895 8 O -0.718167 9 O -0.718143 10 C -0.020832 11 C -0.016599 12 C -0.016272 13 C -0.021269 18 C 0.052049 21 C 0.052094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0006 Z= -1.7786 Tot= 5.5639 N-N= 4.705607762819D+02 E-N=-8.432730310725D+02 KE=-4.715049190597D+01 Exact polarizability: 112.808 -0.001 122.737 -7.070 0.000 70.264 Approx polarizability: 87.613 -0.002 117.866 -8.108 -0.001 51.675 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 --- -812.2393 -1.4334 -1.2088 -0.0047 0.2341 1.1173 Low frequencies --- 2.2712 60.8758 123.8685 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3323816 16.5275832 8.9834927 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 -- -812.2393 60.8758 123.8685 Red. masses -- 7.0435 4.4897 7.1640 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8570 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 2 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 3 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 4 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 5 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 0.26 0.13 6 6 -0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 7 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 0.07 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 0.32 0.07 0.16 0.09 0.04 -0.12 0.15 -0.06 0.03 11 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 12 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 13 6 0.32 -0.07 0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 14 1 0.04 0.02 0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 15 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 16 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 17 1 0.04 -0.02 0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 18 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.05 -0.04 0.00 19 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 20 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 21 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 22 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 23 1 -0.07 0.03 0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 4 5 6 A A A Frequencies -- 139.2112 167.4964 218.9064 Red. masses -- 8.3667 14.3968 4.4349 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1515 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 3 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 4 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 5 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 6 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 7 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 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 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 11 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 13 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 14 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 15 1 -0.04 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 16 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 17 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 18 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 19 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 20 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 21 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 22 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 23 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 7 8 9 A A A Frequencies -- 234.7658 257.8477 359.4523 Red. masses -- 3.8326 1.9108 3.0031 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3478 0.1317 2.8084 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 2 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 3 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 4 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 5 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 6 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 7 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 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 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 11 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 12 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 13 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 14 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 15 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 16 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 17 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 18 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 19 1 -0.15 0.01 -0.27 0.27 0.11 0.28 -0.20 0.00 -0.24 20 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 -0.33 -0.01 0.12 21 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 22 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.28 -0.20 0.00 -0.24 23 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 10 11 12 A A A Frequencies -- 390.6244 446.5939 500.8253 Red. masses -- 11.0339 7.0439 2.1241 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5851 0.0299 0.0483 Atom AN X Y Z X Y Z X Y Z 1 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 2 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 3 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 4 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 5 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 6 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 7 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 8 8 0.31 0.28 -0.25 0.02 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 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 11 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 12 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 13 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 14 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 15 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 16 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 17 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 18 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 19 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 20 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 21 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 22 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 23 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 13 14 15 A A A Frequencies -- 554.9185 581.9306 601.5095 Red. masses -- 6.2300 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4579 0.4699 1.3403 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 2 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 3 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 4 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 5 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 6 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 7 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 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 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 11 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 12 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 13 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 14 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 15 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 16 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 17 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 18 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 19 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 20 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 21 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 22 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 23 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 17 18 A A A Frequencies -- 674.2410 698.0912 734.5320 Red. masses -- 6.7831 12.1762 6.0660 Frc consts -- 1.8168 3.4961 1.9283 IR Inten -- 9.2688 0.8733 4.8186 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 2 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 3 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 4 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 5 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 6 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 7 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 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 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 11 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 12 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 14 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 15 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 16 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 17 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 18 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 19 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 21 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 22 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 23 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.5586 802.3326 819.7871 Red. masses -- 5.8257 1.1455 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5743 72.0803 0.3774 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.02 0.24 0.23 0.02 0.01 0.03 0.01 0.01 0.02 3 1 0.24 0.22 0.34 0.14 0.00 0.09 0.22 -0.04 0.16 4 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 0.01 -0.01 0.02 5 1 -0.24 0.22 -0.34 0.14 0.00 0.09 0.22 0.04 0.16 6 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 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 -0.02 0.03 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.00 11 6 -0.04 -0.03 0.02 0.04 0.01 0.05 0.01 0.01 -0.01 12 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 0.01 -0.01 -0.01 13 6 0.02 0.03 0.00 -0.01 0.01 -0.01 0.01 0.03 0.00 14 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 0.03 -0.03 0.01 15 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 -0.05 0.03 -0.04 16 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 -0.05 -0.03 -0.04 17 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 0.03 0.03 0.01 18 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 -0.08 0.00 -0.02 19 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 0.15 0.27 0.31 20 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 0.32 -0.26 -0.24 21 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.08 0.00 -0.02 22 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 0.15 -0.27 0.31 23 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 0.32 0.26 -0.24 22 23 24 A A A Frequencies -- 877.5791 891.9308 971.0786 Red. masses -- 1.5090 1.1532 1.4853 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2841 13.6443 1.0169 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 3 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 4 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 5 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 6 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 7 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 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 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 11 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 12 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 13 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 14 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 15 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 16 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 17 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 18 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 19 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 20 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 21 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 22 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 23 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.7645 984.8504 996.8594 Red. masses -- 1.3221 1.4604 2.0539 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7330 0.1077 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 3 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 4 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 5 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 6 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 7 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 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 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 11 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 12 6 0.02 0.01 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 13 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 14 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 15 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 16 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 17 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 18 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 19 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 20 1 -0.03 0.15 -0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 21 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 22 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 23 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1444 1063.8515 1068.9936 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0562 1.9133 19.0322 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 2 6 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 3 1 0.22 0.03 0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 4 6 0.00 0.00 0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 5 1 -0.22 0.03 -0.04 0.12 0.17 0.15 -0.46 0.38 0.23 6 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 7 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 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 0.06 0.03 0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 11 6 0.02 0.00 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 12 6 -0.02 0.00 0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 13 6 -0.06 0.03 -0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 14 1 -0.17 -0.03 -0.17 0.30 0.08 -0.41 0.06 0.00 0.06 15 1 0.13 -0.15 -0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 16 1 -0.13 -0.15 0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 17 1 0.17 -0.03 0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 18 6 -0.13 0.00 0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 19 1 -0.01 -0.11 0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 20 1 0.21 -0.05 -0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 21 6 0.13 0.00 -0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 22 1 0.01 -0.11 -0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 23 1 -0.21 -0.04 0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 31 32 33 A A A Frequencies -- 1095.9790 1099.5903 1101.8439 Red. masses -- 1.1729 5.1491 1.6995 Frc consts -- 0.8301 3.6681 1.2156 IR Inten -- 3.2148 2.8559 9.3842 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 2 6 -0.05 0.03 0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 3 1 0.32 0.56 -0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 4 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 0.03 0.02 0.01 5 1 0.32 -0.56 -0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 6 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 7 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 8 8 0.01 -0.03 -0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 9 8 0.01 0.03 -0.01 0.06 0.13 -0.04 0.00 0.01 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 11 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 13 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 14 1 0.13 0.01 -0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 15 1 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 16 1 -0.01 0.00 -0.01 -0.02 0.03 -0.02 0.15 0.36 -0.20 17 1 0.13 -0.01 -0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 18 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 19 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 20 1 0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 21 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 0.01 0.10 22 1 -0.02 0.03 0.03 -0.01 0.00 0.00 -0.07 0.26 0.12 23 1 0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 34 35 36 A A A Frequencies -- 1160.6210 1167.5052 1182.3605 Red. masses -- 1.1602 1.1565 1.2250 Frc consts -- 0.9208 0.9288 1.0090 IR Inten -- 1.3471 3.2323 0.6745 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 6 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 11 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 12 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 13 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 14 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 15 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 16 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 17 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 18 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 19 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 20 1 0.09 0.38 -0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 21 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 22 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 23 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.7028 1203.0908 1208.2700 Red. masses -- 1.4774 1.5012 2.0276 Frc consts -- 1.2507 1.2802 1.7440 IR Inten -- 92.0164 0.8586 162.7252 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 2 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 3 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 4 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 5 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 6 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 7 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 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 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 11 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 12 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 13 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 14 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 15 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 16 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 17 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 18 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 19 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 20 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 21 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 22 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 23 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1242.7624 1304.0010 1335.8933 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0076 2.6397 1.3888 IR Inten -- 3.2016 0.0545 0.0014 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 3 1 0.05 0.00 0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 4 6 -0.01 0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 5 1 0.05 0.00 0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 6 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.07 0.03 0.05 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 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 11 6 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 0.02 12 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.03 0.06 -0.02 13 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 14 1 0.12 0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 15 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 16 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 17 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 18 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 19 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 20 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 21 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 22 1 -0.06 0.40 0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 23 1 -0.07 0.36 0.22 0.02 0.03 0.00 -0.02 0.22 0.12 43 44 45 A A A Frequencies -- 1391.5496 1401.5526 1409.4299 Red. masses -- 8.1502 1.1166 3.5019 Frc consts -- 9.2985 1.2923 4.0987 IR Inten -- 220.4248 5.3847 1.5307 Atom AN X Y Z X Y Z X Y Z 1 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 -0.02 4 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 -0.02 6 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.33 0.22 0.26 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 -0.01 0.00 -0.02 0.02 0.01 -0.09 0.04 11 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 12 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 13 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 0.09 0.04 14 1 0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 -0.07 0.35 15 1 0.00 0.00 0.02 0.03 -0.06 -0.02 0.04 -0.11 0.01 16 1 0.00 0.00 0.02 -0.03 -0.06 0.02 0.04 0.11 0.01 17 1 0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 0.07 0.35 18 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 0.03 0.29 -0.12 19 1 0.06 0.04 0.13 -0.23 -0.24 -0.40 -0.05 -0.27 0.27 20 1 -0.10 0.08 0.05 0.35 -0.25 -0.19 -0.07 -0.19 0.19 21 6 0.00 0.02 -0.01 0.01 0.06 -0.03 0.03 -0.29 -0.12 22 1 0.06 -0.04 0.13 0.23 -0.24 0.39 -0.05 0.27 0.27 23 1 -0.10 -0.08 0.05 -0.35 -0.25 0.19 -0.07 0.19 0.19 46 47 48 A A A Frequencies -- 1415.2083 1442.4069 1470.7211 Red. masses -- 1.1212 2.2876 6.0531 Frc consts -- 1.3230 2.8042 7.7142 IR Inten -- 3.2376 2.8750 95.6484 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 5 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 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 0.00 -0.01 0.00 0.02 0.07 -0.08 0.02 -0.06 -0.18 11 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 12 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 13 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 14 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 15 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 16 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 17 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 18 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 19 1 0.23 0.23 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 20 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 21 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 22 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 23 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 49 50 51 A A A Frequencies -- 1544.1298 1665.6913 1691.7590 Red. masses -- 4.5785 9.5867 8.3910 Frc consts -- 6.4320 15.6715 14.1494 IR Inten -- 1.9073 14.3359 17.1331 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 3 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 4 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 5 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 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 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 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 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 11 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 12 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 13 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 14 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 15 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 16 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 17 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 18 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 19 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 20 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 21 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 22 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 23 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6562 2176.0362 2980.6802 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1410 35.9081 5.6896 IR Inten -- 632.3631 202.3189 0.0431 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 0.02 0.07 -0.04 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 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 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 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 19 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 20 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 22 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 23 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 55 56 57 A A A Frequencies -- 3003.3544 3071.9133 3073.1488 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8136 5.8261 5.8519 IR Inten -- 17.0949 11.7108 4.7064 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.00 0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 19 1 -0.38 0.16 0.14 0.50 -0.18 -0.13 -0.50 0.18 0.13 20 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.29 0.31 0.14 0.31 21 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 22 1 -0.38 -0.16 0.14 0.51 0.18 -0.14 0.49 0.17 -0.13 23 1 -0.34 0.19 -0.39 -0.30 0.13 -0.30 -0.30 0.14 -0.30 58 59 60 A A A Frequencies -- 3165.2043 3166.3724 3186.6585 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6768 4.6907 32.5321 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 6 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 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 12 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 13 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 14 1 -0.10 0.67 -0.07 -0.10 0.69 -0.07 -0.02 0.11 -0.01 15 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 16 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 -0.39 0.35 0.46 17 1 0.11 0.70 0.07 -0.10 -0.67 -0.07 0.02 0.11 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.01 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 61 62 63 A A A Frequencies -- 3196.8586 3224.5037 3230.6000 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2463 46.3271 82.8240 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 1 -0.01 0.02 0.02 -0.24 0.42 0.52 -0.23 0.41 0.52 4 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 5 1 -0.01 -0.02 0.02 0.24 0.41 -0.51 -0.24 -0.42 0.52 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 15 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 17 1 -0.02 -0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 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 -- 1479.197002048.812482672.02790 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.1 (Joules/Mol) 116.27776 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.22 200.29 240.99 314.96 (Kelvin) 337.78 370.98 517.17 562.02 642.55 720.57 798.40 837.27 865.44 970.08 1004.40 1056.83 1110.10 1154.38 1179.49 1262.64 1283.29 1397.16 1405.34 1416.98 1434.26 1523.87 1530.64 1538.04 1576.87 1582.06 1585.31 1669.87 1679.78 1701.15 1724.66 1730.98 1738.43 1788.06 1876.16 1922.05 2002.13 2016.52 2027.85 2036.17 2075.30 2116.04 2221.66 2396.56 2434.06 3019.49 3130.83 4288.53 4321.15 4419.79 4421.57 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 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= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165074D-68 -68.782320 -158.377146 Total V=0 0.281687D+17 16.449767 37.876989 Vib (Bot) 0.173513D-82 -82.760667 -190.563479 Vib (Bot) 1 0.339185D+01 0.530437 1.221376 Vib (Bot) 2 0.164829D+01 0.217034 0.499740 Vib (Bot) 3 0.146094D+01 0.164632 0.379079 Vib (Bot) 4 0.120414D+01 0.080678 0.185767 Vib (Bot) 5 0.904013D+00 -0.043825 -0.100911 Vib (Bot) 6 0.837192D+00 -0.077175 -0.177701 Vib (Bot) 7 0.754076D+00 -0.122585 -0.282263 Vib (Bot) 8 0.510102D+00 -0.292343 -0.673144 Vib (Bot) 9 0.459395D+00 -0.337814 -0.777845 Vib (Bot) 10 0.385049D+00 -0.414484 -0.954385 Vib (Bot) 11 0.327924D+00 -0.484227 -1.114973 Vib (Bot) 12 0.281466D+00 -0.550574 -1.267743 Vib (Bot) 13 0.261350D+00 -0.582778 -1.341896 Vib (Bot) 14 0.247856D+00 -0.605800 -1.394906 Vib (V=0) 0.296088D+03 2.471420 5.690656 Vib (V=0) 1 0.392851D+01 0.594228 1.368259 Vib (V=0) 2 0.222246D+01 0.346834 0.798615 Vib (V=0) 3 0.204413D+01 0.310509 0.714973 Vib (V=0) 4 0.180382D+01 0.256194 0.589909 Vib (V=0) 5 0.153307D+01 0.185563 0.427274 Vib (V=0) 6 0.147514D+01 0.168832 0.388751 Vib (V=0) 7 0.140478D+01 0.147609 0.339882 Vib (V=0) 8 0.121429D+01 0.084321 0.194156 Vib (V=0) 9 0.117900D+01 0.071515 0.164668 Vib (V=0) 10 0.113108D+01 0.053493 0.123173 Vib (V=0) 11 0.109794D+01 0.040579 0.093437 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008031 13.834003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000815 -0.000009748 0.000003650 2 6 0.000007202 0.000000043 -0.000002321 3 1 -0.000001506 -0.000001436 0.000000590 4 6 -0.000018859 -0.000001598 0.000006128 5 1 0.000005229 -0.000001453 -0.000002101 6 6 0.000003518 0.000005470 0.000001490 7 6 -0.000006888 0.000009312 -0.000013365 8 8 0.000002678 -0.000004601 -0.000000137 9 8 0.000006276 0.000001047 0.000007096 10 6 0.000010834 0.000002505 0.000003929 11 6 -0.000000919 0.000008719 -0.000001361 12 6 0.000000891 -0.000004421 -0.000000358 13 6 -0.000008032 0.000002193 0.000003047 14 1 0.000001875 0.000000174 -0.000003173 15 1 -0.000000263 -0.000000015 0.000000209 16 1 0.000000322 -0.000000447 0.000000458 17 1 0.000008000 -0.000001347 -0.000002158 18 6 -0.000004335 0.000000235 -0.000000048 19 1 -0.000000868 0.000000441 -0.000000067 20 1 0.000002888 0.000001018 -0.000000340 21 6 -0.000002607 -0.000004584 0.000018794 22 1 -0.000002940 0.000002945 -0.000015428 23 1 -0.000001680 -0.000004452 -0.000004535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018859 RMS 0.000005631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008814 RMS 0.000001994 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 --- -0.06740 0.00112 0.00285 0.00500 0.00549 Eigenvalues --- 0.00736 0.00954 0.01114 0.01153 0.01638 Eigenvalues --- 0.01681 0.02065 0.02289 0.02317 0.02474 Eigenvalues --- 0.02587 0.02791 0.02845 0.03017 0.03286 Eigenvalues --- 0.03725 0.03725 0.03869 0.04309 0.04785 Eigenvalues --- 0.04831 0.04951 0.05243 0.05851 0.06098 Eigenvalues --- 0.06465 0.08589 0.09986 0.10850 0.11035 Eigenvalues --- 0.11566 0.12208 0.12896 0.15265 0.22136 Eigenvalues --- 0.26437 0.28834 0.30002 0.30007 0.32542 Eigenvalues --- 0.32903 0.34593 0.34840 0.35221 0.36301 Eigenvalues --- 0.36302 0.36914 0.37081 0.37943 0.38241 Eigenvalues --- 0.38721 0.40138 0.49777 0.52865 0.59597 Eigenvalues --- 0.67278 1.06353 1.07524 Eigenvectors required to have negative eigenvalues: R6 R9 R4 D8 D6 1 0.55491 0.55464 -0.14840 -0.14279 0.14278 R19 R14 R17 D71 D54 1 -0.12939 -0.12935 0.12884 0.11422 -0.11419 Angle between quadratic step and forces= 63.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012255 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 2.66386 0.00000 0.00000 -0.00004 -0.00004 2.66382 R2 2.66377 0.00001 0.00000 0.00005 0.00005 2.66382 R3 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R4 2.66473 0.00000 0.00000 -0.00001 -0.00001 2.66472 R5 2.81231 0.00000 0.00000 -0.00003 -0.00003 2.81227 R6 4.10105 0.00000 0.00000 0.00040 0.00040 4.10145 R7 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R8 2.81223 0.00000 0.00000 0.00004 0.00004 2.81227 R9 4.10180 -0.00001 0.00000 -0.00034 -0.00034 4.10145 R10 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R11 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R12 5.08876 0.00000 0.00000 0.00033 0.00033 5.08908 R13 5.08938 0.00000 0.00000 -0.00030 -0.00030 5.08909 R14 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R17 2.63950 -0.00001 0.00000 0.00000 0.00000 2.63950 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R22 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R23 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R24 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R25 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R26 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R27 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 A1 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A2 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A3 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A4 1.56437 0.00000 0.00000 -0.00015 -0.00015 1.56423 A5 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A6 1.87522 0.00000 0.00000 -0.00006 -0.00006 1.87516 A7 1.73811 0.00000 0.00000 0.00005 0.00005 1.73816 A8 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19878 A9 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A10 1.87511 0.00000 0.00000 0.00005 0.00005 1.87516 A11 2.10162 0.00000 0.00000 -0.00007 -0.00007 2.10155 A12 1.56405 0.00000 0.00000 0.00018 0.00018 1.56423 A13 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73816 A14 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A15 2.02628 0.00000 0.00000 0.00003 0.00003 2.02631 A16 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35357 A17 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90330 A18 2.02638 0.00000 0.00000 -0.00007 -0.00007 2.02631 A19 2.35349 0.00001 0.00000 0.00008 0.00008 2.35357 A20 1.11343 0.00000 0.00000 -0.00016 -0.00016 1.11327 A21 1.11315 0.00000 0.00000 0.00012 0.00012 1.11327 A22 1.61850 0.00000 0.00000 0.00002 0.00002 1.61852 A23 1.70270 0.00000 0.00000 -0.00006 -0.00006 1.70263 A24 1.74173 0.00000 0.00000 0.00010 0.00010 1.74184 A25 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A26 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A27 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A28 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A29 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A30 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A31 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A32 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A33 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A34 1.61857 0.00000 0.00000 -0.00005 -0.00005 1.61852 A35 1.70278 0.00000 0.00000 -0.00014 -0.00014 1.70263 A36 1.74190 0.00000 0.00000 -0.00006 -0.00006 1.74184 A37 2.10275 0.00000 0.00000 0.00007 0.00007 2.10281 A38 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A39 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A40 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A41 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A42 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A43 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A44 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A45 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A46 2.19543 0.00000 0.00000 -0.00010 -0.00010 2.19533 A47 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A48 1.92430 -0.00001 0.00000 -0.00014 -0.00014 1.92416 A49 1.87298 0.00000 0.00000 0.00001 0.00001 1.87300 A50 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A51 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A52 1.85492 0.00000 0.00000 0.00011 0.00011 1.85503 A53 2.19506 0.00001 0.00000 0.00027 0.00027 2.19533 D1 -0.01603 0.00000 0.00000 -0.00010 -0.00010 -0.01613 D2 3.12327 0.00000 0.00000 -0.00012 -0.00012 3.12316 D3 0.01609 0.00000 0.00000 0.00004 0.00004 0.01613 D4 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D5 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D6 2.63787 0.00000 0.00000 0.00010 0.00010 2.63797 D7 -1.79221 0.00000 0.00000 0.00006 0.00006 -1.79216 D8 -2.63810 0.00000 0.00000 0.00013 0.00013 -2.63797 D9 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D10 1.85320 0.00000 0.00000 -0.00014 -0.00014 1.85306 D11 1.79207 0.00000 0.00000 0.00009 0.00009 1.79216 D12 -1.85292 0.00000 0.00000 -0.00013 -0.00013 -1.85306 D13 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D14 -2.68146 0.00000 0.00000 -0.00013 -0.00013 -2.68159 D15 0.45716 0.00000 0.00000 -0.00007 -0.00007 0.45709 D16 -0.00996 0.00000 0.00000 0.00004 0.00004 -0.00992 D17 3.12865 0.00000 0.00000 0.00010 0.00010 3.12875 D18 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D19 -1.20533 0.00000 0.00000 0.00006 0.00006 -1.20527 D20 1.19539 0.00000 0.00000 0.00008 0.00008 1.19547 D21 -0.92062 0.00000 0.00000 0.00004 0.00004 -0.92058 D22 -2.98002 0.00000 0.00000 0.00008 0.00008 -2.97995 D23 -1.03628 0.00000 0.00000 0.00013 0.00013 -1.03615 D24 3.13090 0.00000 0.00000 0.00009 0.00009 3.13099 D25 1.07149 0.00000 0.00000 0.00013 0.00013 1.07162 D26 -2.97921 0.00000 0.00000 0.00011 0.00011 -2.97911 D27 1.18797 0.00000 0.00000 0.00007 0.00007 1.18804 D28 -0.87144 0.00000 0.00000 0.00010 0.00010 -0.87134 D29 0.00980 0.00000 0.00000 0.00012 0.00012 0.00992 D30 -3.12890 0.00000 0.00000 0.00015 0.00015 -3.12875 D31 2.68165 0.00000 0.00000 -0.00007 -0.00007 2.68159 D32 -0.45704 0.00000 0.00000 -0.00004 -0.00004 -0.45709 D33 -1.93934 0.00000 0.00000 0.00009 0.00009 -1.93924 D34 1.20515 0.00000 0.00000 0.00012 0.00012 1.20527 D35 1.03601 0.00000 0.00000 0.00015 0.00015 1.03615 D36 -3.13111 0.00000 0.00000 0.00012 0.00012 -3.13099 D37 -1.07176 0.00000 0.00000 0.00014 0.00014 -1.07162 D38 -1.19555 0.00000 0.00000 0.00008 0.00008 -1.19547 D39 0.92052 0.00000 0.00000 0.00006 0.00006 0.92058 D40 2.97987 0.00000 0.00000 0.00008 0.00008 2.97995 D41 2.97898 0.00000 0.00000 0.00012 0.00012 2.97911 D42 -1.18814 0.00000 0.00000 0.00010 0.00010 -1.18804 D43 0.87122 0.00000 0.00000 0.00012 0.00012 0.87134 D44 1.52895 0.00000 0.00000 -0.00015 -0.00015 1.52880 D45 -1.61569 0.00000 0.00000 -0.00018 -0.00018 -1.61587 D46 -1.52868 0.00000 0.00000 -0.00012 -0.00012 -1.52880 D47 1.61605 0.00000 0.00000 -0.00018 -0.00018 1.61587 D48 0.88810 0.00000 0.00000 0.00031 0.00031 0.88841 D49 -0.88877 0.00000 0.00000 0.00035 0.00035 -0.88841 D50 -1.19636 0.00000 0.00000 -0.00006 -0.00006 -1.19642 D51 1.77614 0.00000 0.00000 -0.00010 -0.00010 1.77605 D52 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D53 0.02345 0.00000 0.00000 -0.00003 -0.00003 0.02342 D54 0.59961 0.00000 0.00000 0.00007 0.00007 0.59968 D55 -2.71108 0.00000 0.00000 0.00004 0.00004 -2.71104 D56 -1.01175 0.00000 0.00000 0.00011 0.00011 -1.01165 D57 -3.02490 0.00000 0.00000 0.00011 0.00011 -3.02479 D58 1.15170 0.00000 0.00000 0.00010 0.00010 1.15180 D59 -2.73732 0.00000 0.00000 0.00002 0.00002 -2.73730 D60 1.53272 0.00000 0.00000 0.00002 0.00002 1.53274 D61 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D62 0.79315 0.00000 0.00000 0.00009 0.00009 0.79324 D63 -1.22000 0.00000 0.00000 0.00009 0.00009 -1.21990 D64 2.95661 0.00000 0.00000 0.00008 0.00008 2.95669 D65 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D66 2.97321 0.00000 0.00000 -0.00009 -0.00009 2.97312 D67 -2.97305 0.00000 0.00000 -0.00007 -0.00007 -2.97312 D68 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D69 1.19646 0.00000 0.00000 -0.00004 -0.00004 1.19642 D70 2.94927 0.00000 0.00000 -0.00023 -0.00023 2.94904 D71 -0.59974 0.00000 0.00000 0.00006 0.00006 -0.59968 D72 -1.77600 0.00000 0.00000 -0.00005 -0.00005 -1.77605 D73 -0.02319 0.00000 0.00000 -0.00023 -0.00023 -0.02342 D74 2.71099 0.00000 0.00000 0.00005 0.00005 2.71104 D75 -1.15191 0.00000 0.00000 0.00011 0.00011 -1.15180 D76 1.01160 0.00000 0.00000 0.00005 0.00005 1.01165 D77 3.02468 0.00000 0.00000 0.00011 0.00011 3.02479 D78 0.57383 0.00000 0.00000 0.00002 0.00002 0.57385 D79 2.73734 0.00000 0.00000 -0.00004 -0.00004 2.73730 D80 -1.53277 0.00000 0.00000 0.00002 0.00002 -1.53274 D81 -2.95699 0.00000 0.00000 0.00030 0.00030 -2.95669 D82 -0.79349 0.00000 0.00000 0.00025 0.00025 -0.79324 D83 1.21960 0.00000 0.00000 0.00031 0.00031 1.21990 D84 0.36484 0.00000 0.00000 -0.00035 -0.00035 0.36449 D85 2.38926 0.00000 0.00000 -0.00033 -0.00033 2.38893 D86 -1.83345 0.00000 0.00000 -0.00034 -0.00034 -1.83378 D87 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D88 -2.16566 0.00000 0.00000 0.00012 0.00012 -2.16554 D89 2.08841 0.00000 0.00000 -0.00003 -0.00003 2.08838 D90 2.16558 0.00000 0.00000 -0.00004 -0.00004 2.16554 D91 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D92 -2.02923 0.00000 0.00000 -0.00003 -0.00003 -2.02927 D93 -2.08832 0.00000 0.00000 -0.00006 -0.00006 -2.08838 D94 2.02917 0.00000 0.00000 0.00010 0.00010 2.02927 D95 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D96 -0.36415 0.00000 0.00000 -0.00034 -0.00034 -0.36449 D97 1.83420 0.00000 0.00000 -0.00041 -0.00041 1.83378 D98 -2.38858 0.00000 0.00000 -0.00034 -0.00034 -2.38893 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.026746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4097 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4882 -DE/DX = 0.0 ! ! R6 R(2,13) 2.1702 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4882 -DE/DX = 0.0 ! ! R9 R(4,10) 2.1706 -DE/DX = 0.0 ! ! R10 R(6,8) 1.2205 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(8,19) 2.6929 -DE/DX = 0.0 ! ! R13 R(9,22) 2.6932 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R15 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R16 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R21 R(13,17) 1.1023 -DE/DX = 0.0 ! ! R22 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R23 R(18,19) 1.124 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1262 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R26 R(21,22) 1.124 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.9168 -DE/DX = 0.0 ! ! A2 A(3,2,4) 125.9798 -DE/DX = 0.0 ! ! A3 A(3,2,7) 120.4073 -DE/DX = 0.0 ! ! A4 A(3,2,13) 89.6319 -DE/DX = 0.0 ! ! A5 A(4,2,7) 106.985 -DE/DX = 0.0 ! ! A6 A(4,2,13) 107.4422 -DE/DX = 0.0 ! ! A7 A(7,2,13) 99.5865 -DE/DX = 0.0 ! ! A8 A(2,4,5) 125.9817 -DE/DX = 0.0 ! ! A9 A(2,4,6) 106.9871 -DE/DX = 0.0 ! ! A10 A(2,4,10) 107.4361 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.4142 -DE/DX = 0.0 ! ! A12 A(5,4,10) 89.6135 -DE/DX = 0.0 ! ! A13 A(6,4,10) 99.592 -DE/DX = 0.0 ! ! A14 A(1,6,4) 109.0508 -DE/DX = 0.0 ! ! A15 A(1,6,8) 116.0975 -DE/DX = 0.0 ! ! A16 A(4,6,8) 134.8515 -DE/DX = 0.0 ! ! A17 A(1,7,2) 109.0518 -DE/DX = 0.0 ! ! A18 A(1,7,9) 116.1032 -DE/DX = 0.0 ! ! A19 A(2,7,9) 134.8449 -DE/DX = 0.0 ! ! A20 A(6,8,19) 63.7949 -DE/DX = 0.0 ! ! A21 A(7,9,22) 63.7788 -DE/DX = 0.0 ! ! A22 A(4,10,11) 92.7331 -DE/DX = 0.0 ! ! A23 A(4,10,14) 97.5575 -DE/DX = 0.0 ! ! A24 A(4,10,18) 99.7939 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.4834 -DE/DX = 0.0 ! ! A26 A(11,10,18) 119.6958 -DE/DX = 0.0 ! ! A27 A(14,10,18) 115.8566 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.116 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.7684 -DE/DX = 0.0 ! ! A30 A(12,11,15) 120.395 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.1169 -DE/DX = 0.0 ! ! A32 A(11,12,16) 120.3951 -DE/DX = 0.0 ! ! A33 A(13,12,16) 120.767 -DE/DX = 0.0 ! ! A34 A(2,13,12) 92.7372 -DE/DX = 0.0 ! ! A35 A(2,13,17) 97.5621 -DE/DX = 0.0 ! ! A36 A(2,13,21) 99.8035 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.4785 -DE/DX = 0.0 ! ! A38 A(12,13,21) 119.6938 -DE/DX = 0.0 ! ! A39 A(17,13,21) 115.8563 -DE/DX = 0.0 ! ! A40 A(10,18,19) 110.2459 -DE/DX = 0.0 ! ! A41 A(10,18,20) 107.3137 -DE/DX = 0.0 ! ! A42 A(10,18,21) 113.5179 -DE/DX = 0.0 ! ! A43 A(19,18,20) 106.2861 -DE/DX = 0.0 ! ! A44 A(19,18,21) 110.0259 -DE/DX = 0.0 ! ! A45 A(20,18,21) 109.1563 -DE/DX = 0.0 ! ! A46 A(8,19,18) 125.7889 -DE/DX = 0.0 ! ! A47 A(13,21,18) 113.5173 -DE/DX = 0.0 ! ! A48 A(13,21,22) 110.2542 -DE/DX = 0.0 ! ! A49 A(13,21,23) 107.3141 -DE/DX = 0.0 ! ! A50 A(18,21,22) 110.0234 -DE/DX = 0.0 ! ! A51 A(18,21,23) 109.157 -DE/DX = 0.0 ! ! A52 A(22,21,23) 106.2792 -DE/DX = 0.0 ! ! A53 A(9,22,21) 125.768 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -0.9187 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 178.9504 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 0.9221 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -178.9432 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) -0.0184 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 151.1391 -DE/DX = 0.0 ! ! D7 D(3,2,4,10) -102.6861 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -151.152 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) 0.0055 -DE/DX = 0.0 ! ! D10 D(7,2,4,10) 106.1803 -DE/DX = 0.0 ! ! D11 D(13,2,4,5) 102.6778 -DE/DX = 0.0 ! ! D12 D(13,2,4,6) -106.1647 -DE/DX = 0.0 ! ! D13 D(13,2,4,10) 0.01 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -153.6361 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 26.1933 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -0.5709 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 179.2585 -DE/DX = 0.0 ! ! D18 D(13,2,7,1) 111.1102 -DE/DX = 0.0 ! ! D19 D(13,2,7,9) -69.0604 -DE/DX = 0.0 ! ! D20 D(3,2,13,12) 68.4907 -DE/DX = 0.0 ! ! D21 D(3,2,13,17) -52.7474 -DE/DX = 0.0 ! ! D22 D(3,2,13,21) -170.7427 -DE/DX = 0.0 ! ! D23 D(4,2,13,12) -59.3747 -DE/DX = 0.0 ! ! D24 D(4,2,13,17) 179.3871 -DE/DX = 0.0 ! ! D25 D(4,2,13,21) 61.3918 -DE/DX = 0.0 ! ! D26 D(7,2,13,12) -170.6963 -DE/DX = 0.0 ! ! D27 D(7,2,13,17) 68.0656 -DE/DX = 0.0 ! ! D28 D(7,2,13,21) -49.9298 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 0.5616 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -179.2725 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 153.6475 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -26.1866 -DE/DX = 0.0 ! ! D33 D(10,4,6,1) -111.1157 -DE/DX = 0.0 ! ! D34 D(10,4,6,8) 69.0502 -DE/DX = 0.0 ! ! D35 D(2,4,10,11) 59.3588 -DE/DX = 0.0 ! ! D36 D(2,4,10,14) -179.3994 -DE/DX = 0.0 ! ! D37 D(2,4,10,18) -61.4072 -DE/DX = 0.0 ! ! D38 D(5,4,10,11) -68.5 -DE/DX = 0.0 ! ! D39 D(5,4,10,14) 52.7418 -DE/DX = 0.0 ! ! D40 D(5,4,10,18) 170.734 -DE/DX = 0.0 ! ! D41 D(6,4,10,11) 170.683 -DE/DX = 0.0 ! ! D42 D(6,4,10,14) -68.0752 -DE/DX = 0.0 ! ! D43 D(6,4,10,18) 49.917 -DE/DX = 0.0 ! ! D44 D(1,6,8,19) 87.6025 -DE/DX = 0.0 ! ! D45 D(4,6,8,19) -92.5721 -DE/DX = 0.0 ! ! D46 D(1,7,9,22) -87.5869 -DE/DX = 0.0 ! ! D47 D(2,7,9,22) 92.5927 -DE/DX = 0.0 ! ! D48 D(6,8,19,18) 50.8847 -DE/DX = 0.0 ! ! D49 D(7,9,22,21) -50.9225 -DE/DX = 0.0 ! ! D50 D(4,10,11,12) -68.5462 -DE/DX = 0.0 ! ! D51 D(4,10,11,15) 101.7654 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) -168.9678 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) 1.3437 -DE/DX = 0.0 ! ! D54 D(18,10,11,12) 34.355 -DE/DX = 0.0 ! ! D55 D(18,10,11,15) -155.3334 -DE/DX = 0.0 ! ! D56 D(4,10,18,19) -57.9692 -DE/DX = 0.0 ! ! D57 D(4,10,18,20) -173.314 -DE/DX = 0.0 ! ! D58 D(4,10,18,21) 65.9878 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -156.8367 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 87.8186 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) -32.8796 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 45.444 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -69.9008 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) 169.401 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0059 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) 170.3526 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) -170.3432 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0035 -DE/DX = 0.0 ! ! D69 D(11,12,13,2) 68.552 -DE/DX = 0.0 ! ! D70 D(11,12,13,17) 168.9807 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -34.3624 -DE/DX = 0.0 ! ! D72 D(16,12,13,2) -101.7572 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) -1.3285 -DE/DX = 0.0 ! ! D74 D(16,12,13,21) 155.3284 -DE/DX = 0.0 ! ! D75 D(2,13,21,18) -65.9996 -DE/DX = 0.0 ! ! D76 D(2,13,21,22) 57.9602 -DE/DX = 0.0 ! ! D77 D(2,13,21,23) 173.3013 -DE/DX = 0.0 ! ! D78 D(12,13,21,18) 32.8779 -DE/DX = 0.0 ! ! D79 D(12,13,21,22) 156.8378 -DE/DX = 0.0 ! ! D80 D(12,13,21,23) -87.8211 -DE/DX = 0.0 ! ! D81 D(17,13,21,18) -169.4232 -DE/DX = 0.0 ! ! D82 D(17,13,21,22) -45.4634 -DE/DX = 0.0 ! ! D83 D(17,13,21,23) 69.8778 -DE/DX = 0.0 ! ! D84 D(10,18,19,8) 20.9039 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) 136.8942 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -105.0488 -DE/DX = 0.0 ! ! D87 D(10,18,21,13) 0.0021 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) -124.0831 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) 119.6569 -DE/DX = 0.0 ! ! D90 D(19,18,21,13) 124.0787 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0065 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.2665 -DE/DX = 0.0 ! ! D93 D(20,18,21,13) -119.652 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.2628 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0028 -DE/DX = 0.0 ! ! D96 D(13,21,22,9) -20.8644 -DE/DX = 0.0 ! ! D97 D(18,21,22,9) 105.0917 -DE/DX = 0.0 ! ! D98 D(23,21,22,9) -136.8556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C10H10O3|JO1213|17-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|O,2.0409325541,0.0501621827,0.3424442982|C,0.2 435430226,0.7284387258,-1.0289099864|H,-0.1283781596,1.373833962,-1.82 820958|C,0.2831527102,-0.6809142638,-1.0529037925|H,-0.0529546422,-1.3 186445354,-1.8739065438|C,1.4235309793,-1.0985194289,-0.1927915284|C,1 .3596216633,1.1798830575,-0.154078187|O,1.9127277916,-2.1697640846,0.1 278638527|O,1.788298793,2.2654292348,0.2030327315|C,-1.3670702963,-1.3 987009305,0.1607472407|C,-2.316994347,-0.7542631598,-0.6308310204|C,-2 .3559820274,0.6417515299,-0.6070043411|C,-1.4426486386,1.3108570977,0. 2069062084|H,-1.1774460071,-2.4777424443,0.039678496|H,-2.9059838258,- 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 19:04:01 2015.