Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10884. 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 08-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_ 6.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------- TS opt+freq diels alder endo AM1 using product + TS bonds --------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99404 -0.67212 1.45745 C 1.07393 -1.28961 0.08995 C 2.35391 -0.76298 -0.57799 C 2.35386 0.76337 -0.57764 C 1.07375 1.2897 0.09032 C 0.99384 0.67178 1.45764 C -0.13078 -0.85138 -1.70083 C -0.33847 -1.18539 -3.15986 O -0.39978 -0.02521 -3.93722 C -0.29004 1.09849 -3.11301 C -0.09816 0.69645 -1.66902 H 0.94781 -1.31568 2.34049 H 1.06475 -2.40701 0.1284 H 3.24178 -1.15103 -0.01769 H 2.41634 -1.15322 -1.62513 H 3.24164 1.15121 -0.01707 H 2.41652 1.15412 -1.62459 H 1.06442 2.40712 0.12906 H 0.94739 1.31503 2.34092 H 0.84706 -1.28662 -1.36672 O -0.4338 -2.23799 -3.76876 O -0.3405 2.17829 -3.67806 H 0.89666 1.0762 -1.31772 Add virtual bond connecting atoms H20 and C2 Dist= 2.79D+00. Add virtual bond connecting atoms H23 and C5 Dist= 2.71D+00. Add virtual bond connecting atoms H23 and H17 Dist= 2.93D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99404 -0.67212 1.45745 C 1.07393 -1.28961 0.08995 C 2.35391 -0.76298 -0.57799 C 2.35386 0.76337 -0.57764 C 1.07375 1.2897 0.09032 C 0.99384 0.67178 1.45764 C -0.10284 -0.77417 -0.75138 C -1.45342 -1.14248 -0.1824 O -2.20511 -0.00012 0.10751 C -1.4537 1.14239 -0.18254 C -0.10292 0.77434 -0.7513 H 0.94781 -1.31568 2.34049 H 1.06475 -2.40701 0.1284 H 3.24178 -1.15103 -0.01769 H 2.41634 -1.15322 -1.62513 H 3.24164 1.15121 -0.01707 H 2.41652 1.15412 -1.62459 H 1.06442 2.40712 0.12906 H 0.94739 1.31503 2.34092 H -0.02693 -1.18169 -1.7932 O -2.00163 -2.20918 0.03993 O -2.00199 2.20901 0.03996 H -0.02659 1.18216 -1.793 Iteration 1 RMS(Cart)= 0.06727212 RMS(Int)= 0.49093217 Iteration 2 RMS(Cart)= 0.02887880 RMS(Int)= 0.48676857 Iteration 3 RMS(Cart)= 0.02041001 RMS(Int)= 0.48670461 Iteration 4 RMS(Cart)= 0.01823636 RMS(Int)= 0.48840183 Iteration 5 RMS(Cart)= 0.01627601 RMS(Int)= 0.49127939 Iteration 6 RMS(Cart)= 0.01329833 RMS(Int)= 0.49500093 Iteration 7 RMS(Cart)= 0.00973133 RMS(Int)= 0.49916333 Iteration 8 RMS(Cart)= 0.00690272 RMS(Int)= 0.50299945 Iteration 9 RMS(Cart)= 0.00511105 RMS(Int)= 0.50576992 Iteration 10 RMS(Cart)= 0.00405920 RMS(Int)= 0.50804417 Iteration 11 RMS(Cart)= 0.00363306 RMS(Int)= 0.50999537 Iteration 12 RMS(Cart)= 0.00348742 RMS(Int)= 0.51174678 Iteration 13 RMS(Cart)= 0.00340925 RMS(Int)= 0.51289008 Iteration 14 RMS(Cart)= 0.01593717 RMS(Int)= 0.51071229 Iteration 15 RMS(Cart)= 0.00942916 RMS(Int)= 0.51097395 Iteration 16 RMS(Cart)= 0.00779017 RMS(Int)= 0.51183696 Iteration 17 RMS(Cart)= 0.00724558 RMS(Int)= 0.51278679 Iteration 18 RMS(Cart)= 0.00672256 RMS(Int)= 0.51379431 Iteration 19 RMS(Cart)= 0.00620674 RMS(Int)= 0.51485337 Iteration 20 RMS(Cart)= 0.00577519 RMS(Int)= 0.51596069 Iteration 21 RMS(Cart)= 0.00579564 RMS(Int)= 0.51711822 Iteration 22 RMS(Cart)= 0.00526488 RMS(Int)= 0.51831716 Iteration 23 RMS(Cart)= 0.00470624 RMS(Int)= 0.51956205 Iteration 24 RMS(Cart)= 0.00419498 RMS(Int)= 0.52083672 Iteration 25 RMS(Cart)= 0.00375175 RMS(Int)= 0.52212901 Iteration 26 RMS(Cart)= 0.00337620 RMS(Int)= 0.52343050 Iteration 27 RMS(Cart)= 0.00306434 RMS(Int)= 0.52473599 Iteration 28 RMS(Cart)= 0.00281083 RMS(Int)= 0.52604283 Iteration 29 RMS(Cart)= 0.00260973 RMS(Int)= 0.52735025 Iteration 30 RMS(Cart)= 0.00245479 RMS(Int)= 0.52865885 Iteration 31 RMS(Cart)= 0.00233970 RMS(Int)= 0.52997017 Iteration 32 RMS(Cart)= 0.00225829 RMS(Int)= 0.53128643 Iteration 33 RMS(Cart)= 0.00220360 RMS(Int)= 0.53260958 Iteration 34 RMS(Cart)= 0.00217121 RMS(Int)= 0.53394228 Iteration 35 RMS(Cart)= 0.00215699 RMS(Int)= 0.53528761 Iteration 36 RMS(Cart)= 0.00215712 RMS(Int)= 0.53664868 Iteration 37 RMS(Cart)= 0.00217280 RMS(Int)= 0.53800237 Iteration 38 RMS(Cart)= 0.00215779 RMS(Int)= 0.53934527 Iteration 39 RMS(Cart)= 0.00214193 RMS(Int)= 0.54068488 Iteration 40 RMS(Cart)= 0.00214075 RMS(Int)= 0.54202641 Iteration 41 RMS(Cart)= 0.00213773 RMS(Int)= 0.54336278 Iteration 42 RMS(Cart)= 0.00213796 RMS(Int)= 0.54469271 Iteration 43 RMS(Cart)= 0.00212119 RMS(Int)= 0.54599910 Iteration 44 RMS(Cart)= 0.00208289 RMS(Int)= 0.54724479 Iteration 45 RMS(Cart)= 0.00205412 RMS(Int)= 0.54845778 Iteration 46 RMS(Cart)= 0.00204462 RMS(Int)= 0.54965060 Iteration 47 RMS(Cart)= 0.00210651 RMS(Int)= 0.55083367 Iteration 48 RMS(Cart)= 0.00212328 RMS(Int)= 0.55200808 Iteration 49 RMS(Cart)= 0.00211487 RMS(Int)= 0.55317287 Iteration 50 RMS(Cart)= 0.00209206 RMS(Int)= 0.55432625 Iteration 51 RMS(Cart)= 0.00205984 RMS(Int)= 0.55546592 Iteration 52 RMS(Cart)= 0.00202069 RMS(Int)= 0.55658938 Iteration 53 RMS(Cart)= 0.00197598 RMS(Int)= 0.55769409 Iteration 54 RMS(Cart)= 0.00192661 RMS(Int)= 0.55877755 Iteration 55 RMS(Cart)= 0.00187325 RMS(Int)= 0.55983738 Iteration 56 RMS(Cart)= 0.00181649 RMS(Int)= 0.56087140 Iteration 57 RMS(Cart)= 0.00175688 RMS(Int)= 0.56187761 Iteration 58 RMS(Cart)= 0.00169494 RMS(Int)= 0.56285427 Iteration 59 RMS(Cart)= 0.00148308 RMS(Int)= 0.56378127 Iteration 60 RMS(Cart)= 0.00131614 RMS(Int)= 0.56464764 Iteration 61 RMS(Cart)= 0.00119251 RMS(Int)= 0.56545228 Iteration 62 RMS(Cart)= 0.00111532 RMS(Int)= 0.56615159 Iteration 63 RMS(Cart)= 0.00098768 RMS(Int)= 0.56672696 Iteration 64 RMS(Cart)= 0.00080994 RMS(Int)= 0.56719922 Iteration 65 RMS(Cart)= 0.00066155 RMS(Int)= 0.56758579 Iteration 66 RMS(Cart)= 0.00053947 RMS(Int)= 0.56790172 Iteration 67 RMS(Cart)= 0.00043961 RMS(Int)= 0.56815967 Iteration 68 RMS(Cart)= 0.00035811 RMS(Int)= 0.56837013 Iteration 69 RMS(Cart)= 0.00029003 RMS(Int)= 0.56854129 Iteration 70 RMS(Cart)= 0.00022867 RMS(Int)= 0.56867842 Iteration 71 RMS(Cart)= 0.00018404 RMS(Int)= 0.56878857 Iteration 72 RMS(Cart)= 0.00014849 RMS(Int)= 0.56887719 Iteration 73 RMS(Cart)= 0.00011992 RMS(Int)= 0.56894853 Iteration 74 RMS(Cart)= 0.00009688 RMS(Int)= 0.56900597 Iteration 75 RMS(Cart)= 0.00007829 RMS(Int)= 0.56905224 Iteration 76 RMS(Cart)= 0.00006327 RMS(Int)= 0.56908951 Iteration 77 RMS(Cart)= 0.00005113 RMS(Int)= 0.56911954 Iteration 78 RMS(Cart)= 0.00004133 RMS(Int)= 0.56914374 Iteration 79 RMS(Cart)= 0.00003340 RMS(Int)= 0.56916323 Iteration 80 RMS(Cart)= 0.00002700 RMS(Int)= 0.56917895 Iteration 81 RMS(Cart)= 0.00002182 RMS(Int)= 0.56919161 Iteration 82 RMS(Cart)= 0.00001764 RMS(Int)= 0.56920182 Iteration 83 RMS(Cart)= 0.00001426 RMS(Int)= 0.56921006 Iteration 84 RMS(Cart)= 0.00001152 RMS(Int)= 0.56921670 Iteration 85 RMS(Cart)= 0.00000931 RMS(Int)= 0.56922205 Iteration 86 RMS(Cart)= 0.00000753 RMS(Int)= 0.56922637 Iteration 87 RMS(Cart)= 0.00000608 RMS(Int)= 0.56922985 Iteration 88 RMS(Cart)= 0.00000492 RMS(Int)= 0.56923266 Iteration 89 RMS(Cart)= 0.00000397 RMS(Int)= 0.56923493 Iteration 90 RMS(Cart)= 0.00000321 RMS(Int)= 0.56923675 Iteration 91 RMS(Cart)= 0.00000260 RMS(Int)= 0.56923823 Iteration 92 RMS(Cart)= 0.00000210 RMS(Int)= 0.56923942 Iteration 93 RMS(Cart)= 0.00000170 RMS(Int)= 0.56924038 Iteration 94 RMS(Cart)= 0.00000137 RMS(Int)= 0.56924116 Iteration 95 RMS(Cart)= 0.00000111 RMS(Int)= 0.56924178 Iteration 96 RMS(Cart)= 0.00000090 RMS(Int)= 0.56924229 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.56924270 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.56924303 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.56924329 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.56924351 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.56924368 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.56924382 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.56924393 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.56924402 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.56924410 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.8394 2.8688 0.0000 0.0294 2 2.5396 2.5739 0.0000 0.0343 3 2.0667 2.0667 0.0000 0.0000 4 2.9042 2.9001 0.0000 -0.0041 5 4.1618 3.5979 -0.6299 -0.5639 0.8953 6 2.1129 2.1129 0.0000 0.0000 7 2.7859 3.4102 0.6706 0.6243 0.9310 8 2.8844 2.9060 0.0000 0.0216 9 2.1152 2.1152 0.0000 0.0000 10 2.1150 2.1150 0.0000 0.0000 11 2.9042 2.9986 0.0000 0.0944 12 2.1152 2.1152 0.0000 0.0000 13 2.1151 2.1267 0.0000 0.0117 14 2.8395 2.8386 0.0000 -0.0009 15 4.1490 3.6380 -0.6235 -0.5111 0.8197 16 2.1130 2.1130 0.0000 0.0000 17 2.7119 3.3455 0.7075 0.6335 0.8955 18 2.0667 2.0667 0.0000 0.0000 19 2.8556 2.8575 0.0000 0.0019 20 2.9263 2.8157 0.0000 -0.1105 21 2.1189 2.0666 0.0000 -0.0522 22 2.6416 2.6950 0.0000 0.0534 23 2.3050 2.3050 0.0000 0.0000 24 2.6416 2.6798 0.0000 0.0382 25 2.8556 2.8208 0.0000 -0.0349 26 2.3050 2.3050 0.0000 0.0000 27 2.1189 2.0151 0.0000 -0.1038 28 2.9338 3.7013 0.8471 0.7675 0.9060 29 1.9944 2.0155 0.0000 0.0211 30 2.0889 2.0786 0.0000 -0.0104 31 2.1998 2.1889 0.0000 -0.0109 32 1.8745 1.8629 0.0000 -0.0115 33 2.2513 2.0094 -0.1774 -0.2419 1.3635 34 1.9595 2.0127 0.0000 0.0532 35 2.6687 2.5716 -0.1342 -0.0971 0.7238 36 1.6048 1.8004 0.1275 0.1956 1.5335 37 1.9436 1.8889 0.0000 -0.0547 38 1.2640 1.3985 0.1674 0.1345 0.8031 39 1.7950 1.8744 0.0656 0.0794 1.2104 40 1.6055 1.5944 0.0201 -0.0111 -0.5527 41 1.9204 1.9482 0.0000 0.0278 42 1.9011 1.8825 0.0000 -0.0186 43 1.9109 1.9130 0.0000 0.0021 44 1.9247 1.9197 0.0000 -0.0051 45 1.9272 1.9154 0.0000 -0.0118 46 1.8789 1.8837 0.0000 0.0049 47 1.9205 1.9038 0.0000 -0.0166 48 1.9247 1.9318 0.0000 0.0070 49 1.9272 1.8750 0.0000 -0.0522 50 1.9011 1.8999 0.0000 -0.0012 51 1.9109 1.9869 0.0000 0.0760 52 1.8787 1.8663 0.0000 -0.0124 53 1.8744 1.8729 0.0000 -0.0015 54 1.5746 1.7657 0.1427 0.1911 1.3394 55 1.9436 1.9150 0.0000 -0.0286 56 1.1868 1.3683 0.2060 0.1815 0.8809 57 2.2014 1.9938 -0.1525 -0.2077 1.3618 58 1.9595 1.9862 0.0000 0.0267 59 2.5411 2.5313 -0.0703 -0.0098 0.1395 60 1.8685 1.9157 0.0288 0.0472 1.6370 61 1.7535 1.6641 -0.0538 -0.0894 1.6600 62 1.9945 1.9875 0.0000 -0.0070 63 2.1997 2.2027 0.0000 0.0030 64 2.0890 2.0927 0.0000 0.0037 65 2.5258 2.6428 -0.2735 0.1170 -0.4280 66 1.7423 1.8376 0.0854 0.0953 1.1162 67 0.6492 1.1857 0.6317 0.5365 0.8493 68 1.8169 1.7976 0.0000 -0.0194 69 1.8984 1.6699 0.0000 -0.2285 70 1.9428 2.0346 0.0000 0.0917 71 1.9385 1.9192 0.0000 -0.0193 72 2.3233 2.3313 0.0000 0.0080 73 2.0210 2.0291 0.0000 0.0081 74 1.9133 1.9229 0.0000 0.0096 75 1.9386 1.8634 0.0000 -0.0752 76 2.0211 2.0517 0.0000 0.0306 77 2.3233 2.3565 0.0000 0.0332 78 1.8732 1.9047 0.0199 0.0316 1.5846 79 2.4366 2.4668 -0.2288 0.0302 -0.1322 80 0.6161 1.1415 0.6481 0.5253 0.8106 81 1.8169 1.9115 0.0000 0.0946 82 1.9430 2.0366 0.0000 0.0936 83 1.8986 1.7005 0.0000 -0.1981 84 1.3106 1.4387 0.1363 0.1280 0.9393 85 2.0146 1.3595 -0.6453 -0.6551 1.0153 86 2.0570 1.4206 -0.6663 -0.6364 0.9551 87 1.6365 1.3169 -0.3309 -0.3196 0.9661 88 2.5386 2.4627 -0.4840 -0.0759 0.1569 89 1.0063 1.0032 0.0000 -0.0030 90 -0.8687 -0.9830 -0.0653 -0.1143 1.7507 91 -3.1348 3.1018 0.0000 6.2365 92 -0.4821 -0.7054 -0.2393 -0.2233 0.9330 93 -2.1299 -2.1171 0.0000 0.0128 94 2.2784 2.1799 -0.0653 -0.0985 1.5085 95 0.0123 -0.0185 0.0000 -0.0308 96 2.6649 2.4574 -0.2393 -0.2075 0.8670 97 -0.0001 -0.0026 0.0000 -0.0025 98 -3.1357 -3.1173 0.0000 0.0184 99 3.1356 3.1161 0.0000 -0.0194 100 0.0000 0.0015 0.0000 0.0015 101 -0.9608 -0.9461 0.0000 0.0146 102 1.1510 1.1645 0.0000 0.0135 103 -3.0819 -3.0720 0.0000 0.0099 104 1.3447 1.1782 -0.1379 -0.1666 1.2079 105 -2.8266 -2.9944 -0.1379 -0.1677 1.2161 106 -0.7764 -0.9477 -0.1379 -0.1713 1.2425 107 -3.1127 -3.1225 0.0000 -0.0097 108 -1.0009 -1.0118 0.0000 -0.0109 109 1.0494 1.0349 0.0000 -0.0145 110 1.6845 1.6220 -0.0882 -0.0625 0.7090 111 -2.4869 -2.5505 -0.0882 -0.0637 0.7218 112 -0.4366 -0.5039 -0.0882 -0.0673 0.7630 113 3.1050 -2.3850 -2.0879 -5.4900 2.6295 114 0.7961 0.9042 0.0775 0.1081 1.3957 115 2.7588 2.8752 0.1645 0.1163 0.7071 116 1.1091 1.8759 -2.0974 0.7668 -0.3656 117 -1.1999 -1.1181 0.0680 0.0818 1.2039 118 0.7629 0.8529 0.1550 0.0900 0.5808 119 -0.8532 -0.1172 0.9690 0.7360 0.7596 120 3.1210 -3.1111 -0.0072 -6.2321 121 -1.1994 -1.1402 0.0798 0.0592 0.7420 122 -0.6910 -0.4575 0.3078 0.2336 0.7587 123 -2.3314 -2.3019 0.0958 0.0295 0.3081 124 2.0006 2.0917 0.0979 0.0911 0.9307 125 -0.0002 0.0036 0.0000 0.0038 126 2.0974 2.0936 0.0000 -0.0038 127 -2.1116 -2.1578 0.0000 -0.0462 128 -2.0977 -2.0852 0.0000 0.0125 129 -0.0001 0.0047 0.0000 0.0049 130 2.0740 2.0365 0.0000 -0.0375 131 2.1112 2.1281 0.0000 0.0169 132 -2.0744 -2.0651 0.0000 0.0093 133 -0.0002 -0.0334 0.0000 -0.0331 134 0.9610 0.9598 0.0000 -0.0012 135 -1.2774 -1.1344 0.1044 0.1431 1.3711 136 3.1129 3.1259 0.0000 0.0130 137 -1.5471 -1.5591 0.0196 -0.0120 -0.6127 138 -1.1509 -1.1498 0.0000 0.0011 139 2.8939 3.0393 0.1044 0.1454 1.3930 140 1.0011 1.0163 0.0000 0.0152 141 2.6242 2.6145 0.0196 -0.0097 -0.4960 142 3.0822 3.0534 0.0000 -0.0287 143 0.8437 0.9593 0.1044 0.1156 1.1073 144 -1.0491 -1.0636 0.0000 -0.0146 145 0.5741 0.5346 0.0196 -0.0395 -2.0178 146 1.6146 1.6375 -0.0181 0.0229 -1.2644 147 -0.5025 -0.4724 -0.0181 0.0301 -1.6649 148 -2.5667 -2.5714 -0.0181 -0.0047 0.2603 149 -1.0061 -0.9952 0.0000 0.0108 150 2.1300 2.1213 0.0000 -0.0086 151 0.8006 0.9468 0.0994 0.1462 1.4706 152 -2.3466 -2.2199 0.0994 0.1267 1.2745 153 3.1349 -3.1173 0.0000 -6.2523 154 -0.0122 -0.0008 0.0000 0.0114 155 0.3252 0.6538 0.3178 0.3286 1.0339 156 -2.8220 -2.5129 0.3178 0.3091 0.9726 157 1.2124 1.1147 -0.0742 -0.0977 1.3170 158 -1.2223 -2.0478 2.1540 -0.8255 -0.3832 159 -0.5788 -0.8287 -0.2470 -0.2499 1.0117 160 -0.7405 -0.8911 -0.1051 -0.1506 1.4322 161 3.1079 2.2296 -1.0185 -0.8784 0.8624 162 -2.5318 -2.8345 -0.2780 -0.3028 1.0893 163 -3.1078 3.1371 0.0007 6.2449 164 0.7407 -0.0254 -0.9127 -0.7660 0.8393 165 1.3842 1.1937 -0.1721 -0.1904 1.1064 166 2.5106 2.3112 -0.1854 -0.1993 1.0754 167 -0.3789 -0.2803 0.0373 0.0986 2.6441 168 0.9591 0.5017 -0.4417 -0.4574 1.0355 169 -1.9304 -2.0898 -0.2190 -0.1594 0.7278 170 -1.8709 -2.0682 -0.1626 -0.1973 1.2134 171 1.5228 1.6234 0.0600 0.1006 1.6763 172 -2.2723 -2.9911 2.1846 -0.7188 -0.3290 173 0.8415 0.0538 -0.9570 -0.7877 0.8231 174 0.0189 0.0043 0.0000 -0.0146 175 3.1327 3.0492 0.0000 -0.0835 176 -2.0539 -2.0720 0.0000 -0.0181 177 1.0598 0.9728 0.0000 -0.0870 178 -0.0075 -0.0100 0.0037 -0.0025 179 2.6852 -3.1377 -2.4038 -5.8229 2.4224 180 0.6427 1.2364 0.7378 0.5937 0.8047 181 -2.6929 -3.0793 2.4075 -0.3864 -0.1605 182 -0.0002 0.0761 0.0000 0.0764 183 -2.0427 -1.8329 0.0000 0.2098 184 -0.6507 -1.2775 -0.7341 -0.6268 0.8538 185 2.0420 1.8780 0.0000 -0.1640 186 -0.0005 -0.0311 0.0000 -0.0306 187 -2.9331 -2.7187 0.3805 0.2143 0.5633 188 1.3581 1.6864 0.3805 0.3284 0.8630 189 -0.0316 -0.0879 0.0000 -0.0562 190 3.1325 3.1318 0.0000 -0.0007 191 0.0315 0.1330 0.0000 0.1015 192 -3.1322 3.1361 0.0000 6.2683 193 2.4295 3.0319 -2.2629 0.6024 -0.2662 194 -0.0186 -0.1307 0.0000 -0.1121 195 2.0545 1.9950 0.0000 -0.0595 196 -0.6849 0.0643 0.8787 0.7492 0.8526 197 -3.1329 -3.0982 0.0000 0.0347 198 -1.0598 -0.9726 0.0000 0.0872 199 -1.5727 -1.7450 -0.2731 -0.1723 0.6309 200 1.1145 -0.8080 -1.3365 -1.9225 1.4384 201 2.7184 2.5087 -0.2731 -0.2097 0.7676 202 -0.8777 -2.8375 1.8051 -1.9598 -1.0857 203 0.5090 0.3957 -0.0426 -0.1133 2.6626 204 -2.2331 -0.5712 1.1087 1.6619 1.4990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 1.5026 1.5026 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.3621 1.3439 1.3439 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0937 1.0937 1.0937 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.5347 1.5368 1.5368 calculate D2E/DX2 analyti! ! R5 R(2,7) 1.9039 2.2023 1.5357 calculate D2E/DX2 analyti! ! R6 R(2,13) 1.1181 1.1181 1.1181 calculate D2E/DX2 analyti! ! R7 R(2,20) 1.8046 1.4742 2.184 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.5378 1.5263 1.5263 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.1193 1.1193 1.1193 calculate D2E/DX2 analyti! ! R10 R(3,15) 1.1192 1.1192 1.1192 calculate D2E/DX2 analyti! ! R11 R(4,5) 1.5868 1.5368 1.5368 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.1193 1.1193 1.1193 calculate D2E/DX2 analyti! ! R13 R(4,17) 1.1254 1.1193 1.1193 calculate D2E/DX2 analyti! ! R14 R(5,6) 1.5021 1.5026 1.5026 calculate D2E/DX2 analyti! ! R15 R(5,11) 1.9251 2.1956 1.5357 calculate D2E/DX2 analyti! ! R16 R(5,18) 1.1181 1.1181 1.1181 calculate D2E/DX2 analyti! ! R17 R(5,23) 1.7704 1.4351 2.1838 calculate D2E/DX2 analyti! ! R18 R(6,19) 1.0937 1.0937 1.0937 calculate D2E/DX2 analyti! ! R19 R(7,8) 1.5121 1.5111 1.5111 calculate D2E/DX2 analyti! ! R20 R(7,11) 1.49 1.5485 1.5485 calculate D2E/DX2 analyti! ! R21 R(7,20) 1.0936 1.1213 1.1213 calculate D2E/DX2 analyti! ! R22 R(8,9) 1.4261 1.3979 1.3979 calculate D2E/DX2 analyti! ! R23 R(8,21) 1.2198 1.2198 1.2198 calculate D2E/DX2 analyti! ! R24 R(9,10) 1.4181 1.3979 1.3979 calculate D2E/DX2 analyti! ! R25 R(10,11) 1.4927 1.5111 1.5111 calculate D2E/DX2 analyti! ! R26 R(10,22) 1.2198 1.2198 1.2198 calculate D2E/DX2 analyti! ! R27 R(11,23) 1.0663 1.1213 1.1213 calculate D2E/DX2 analyti! ! R28 R(17,23) 1.9586 1.5525 2.4491 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 115.4799 114.2735 114.2735 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.0931 119.6872 119.6872 calculate D2E/DX2 analyti! ! A3 A(6,1,12) 125.4144 126.0384 126.0384 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 106.737 107.3981 107.3981 calculate D2E/DX2 analyti! ! A5 A(1,2,7) 115.1286 128.9895 108.6587 calculate D2E/DX2 analyti! ! A6 A(1,2,13) 115.3192 112.2696 112.2696 calculate D2E/DX2 analyti! ! A7 A(1,2,20) 147.3404 152.9041 137.5303 calculate D2E/DX2 analyti! ! A8 A(3,2,7) 103.1552 91.9487 106.5648 calculate D2E/DX2 analyti! ! A9 A(3,2,13) 108.2274 111.3606 111.3606 calculate D2E/DX2 analyti! ! A10 A(3,2,20) 80.1289 72.424 91.6122 calculate D2E/DX2 analyti! ! A11 A(7,2,13) 107.396 102.8459 110.364 calculate D2E/DX2 analyti! ! A12 A(13,2,20) 91.3542 91.991 94.2952 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 111.6249 110.0319 110.0319 calculate D2E/DX2 analyti! ! A14 A(2,3,14) 107.8572 108.9235 108.9235 calculate D2E/DX2 analyti! ! A15 A(2,3,15) 109.606 109.4877 109.4877 calculate D2E/DX2 analyti! ! A16 A(4,3,14) 109.9881 110.2799 110.2799 calculate D2E/DX2 analyti! ! A17 A(4,3,15) 109.7453 110.4187 110.4187 calculate D2E/DX2 analyti! ! A18 A(14,3,15) 107.93 107.6504 107.6504 calculate D2E/DX2 analyti! ! A19 A(3,4,5) 109.0822 110.0358 110.0358 calculate D2E/DX2 analyti! ! A20 A(3,4,16) 110.6824 110.2795 110.2795 calculate D2E/DX2 analyti! ! A21 A(3,4,17) 107.427 110.4205 110.4205 calculate D2E/DX2 analyti! ! A22 A(5,4,16) 108.8578 108.9243 108.9243 calculate D2E/DX2 analyti! ! A23 A(5,4,17) 113.8429 109.4886 109.4886 calculate D2E/DX2 analyti! ! A24 A(16,4,17) 106.9339 107.6432 107.6432 calculate D2E/DX2 analyti! ! A25 A(4,5,6) 107.3115 107.395 107.395 calculate D2E/DX2 analyti! ! A26 A(4,5,11) 101.1646 90.2168 106.5641 calculate D2E/DX2 analyti! ! A27 A(4,5,18) 109.7225 111.3628 111.3628 calculate D2E/DX2 analyti! ! A28 A(4,5,23) 78.3973 68.0007 91.6046 calculate D2E/DX2 analyti! ! A29 A(6,5,11) 114.2351 126.1334 108.659 calculate D2E/DX2 analyti! ! A30 A(6,5,18) 113.8009 112.2718 112.2718 calculate D2E/DX2 analyti! ! A31 A(6,5,23) 145.0339 145.596 137.536 calculate D2E/DX2 analyti! ! A32 A(11,5,18) 109.763 107.0581 110.3629 calculate D2E/DX2 analyti! ! A33 A(18,5,23) 95.344 100.4654 94.2951 calculate D2E/DX2 analyti! ! A34 A(1,6,5) 113.8757 114.274 114.274 calculate D2E/DX2 analyti! ! A35 A(1,6,19) 126.2052 126.0345 126.0345 calculate D2E/DX2 analyti! ! A36 A(5,6,19) 119.9014 119.6906 119.6906 calculate D2E/DX2 analyti! ! A37 A(2,7,8) 151.4228 144.7168 113.3776 calculate D2E/DX2 analyti! ! A38 A(2,7,11) 105.2881 99.8266 109.6121 calculate D2E/DX2 analyti! ! A39 A(2,7,20) 67.9363 37.1953 109.5832 calculate D2E/DX2 analyti! ! A40 A(8,7,11) 102.9937 104.1033 104.1033 calculate D2E/DX2 analyti! ! A41 A(8,7,20) 95.6806 108.7704 108.7704 calculate D2E/DX2 analyti! ! A42 A(11,7,20) 116.572 111.3154 111.3154 calculate D2E/DX2 analyti! ! A43 A(7,8,9) 109.9637 111.07 111.07 calculate D2E/DX2 analyti! ! A44 A(7,8,21) 133.5722 133.1158 133.1158 calculate D2E/DX2 analyti! ! A45 A(9,8,21) 116.2605 115.7974 115.7974 calculate D2E/DX2 analyti! ! A46 A(8,9,10) 110.1745 109.6237 109.6237 calculate D2E/DX2 analyti! ! A47 A(9,10,11) 106.7634 111.0708 111.0708 calculate D2E/DX2 analyti! ! A48 A(9,10,22) 117.5565 115.8004 115.8004 calculate D2E/DX2 analyti! ! A49 A(11,10,22) 135.0174 133.1127 133.1127 calculate D2E/DX2 analyti! ! A50 A(5,11,7) 109.1332 107.3249 109.6073 calculate D2E/DX2 analyti! ! A51 A(5,11,10) 141.3375 139.6044 113.384 calculate D2E/DX2 analyti! ! A52 A(5,11,23) 65.4005 35.3021 109.567 calculate D2E/DX2 analyti! ! A53 A(7,11,10) 109.5215 104.1006 104.1006 calculate D2E/DX2 analyti! ! A54 A(7,11,23) 116.6903 111.3248 111.3248 calculate D2E/DX2 analyti! ! A55 A(10,11,23) 97.4317 108.7798 108.7798 calculate D2E/DX2 analyti! ! A56 A(4,17,23) 82.4301 75.0945 90.7144 calculate D2E/DX2 analyti! ! A57 A(2,20,7) 77.8949 115.4308 41.4892 calculate D2E/DX2 analyti! ! A58 A(5,23,11) 81.3924 117.8566 41.4996 calculate D2E/DX2 analyti! ! A59 A(5,23,17) 75.4504 93.7647 55.8497 calculate D2E/DX2 analyti! ! A60 A(11,23,17) 141.1002 145.4504 89.9924 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 57.4802 57.6546 57.6546 calculate D2E/DX2 analyti! ! D2 D(6,1,2,7) -56.3202 -49.7727 -57.2527 calculate D2E/DX2 analyti! ! D3 D(6,1,2,13) 177.7193 -179.6085 -179.6085 calculate D2E/DX2 analyti! ! D4 D(6,1,2,20) -40.4181 -27.6237 -55.0503 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -121.3003 -122.0314 -122.0314 calculate D2E/DX2 analyti! ! D6 D(12,1,2,7) 124.8993 130.5413 123.0613 calculate D2E/DX2 analyti! ! D7 D(12,1,2,13) -1.0612 0.7055 0.7055 calculate D2E/DX2 analyti! ! D8 D(12,1,2,20) 140.8015 152.6903 125.2637 calculate D2E/DX2 analyti! ! D9 D(2,1,6,5) -0.1512 -0.0082 -0.0082 calculate D2E/DX2 analyti! ! D10 D(2,1,6,19) -178.6078 -179.6648 -179.6648 calculate D2E/DX2 analyti! ! D11 D(12,1,6,5) 178.5412 179.6544 179.6544 calculate D2E/DX2 analyti! ! D12 D(12,1,6,19) 0.0846 -0.0022 -0.0022 calculate D2E/DX2 analyti! ! D13 D(1,2,3,4) -54.2101 -55.0494 -55.0494 calculate D2E/DX2 analyti! ! D14 D(1,2,3,14) 66.7228 65.9482 65.9482 calculate D2E/DX2 analyti! ! D15 D(1,2,3,15) -176.0127 -176.5787 -176.5787 calculate D2E/DX2 analyti! ! D16 D(7,2,3,4) 67.5034 77.0475 61.2453 calculate D2E/DX2 analyti! ! D17 D(7,2,3,14) -171.5637 -161.9549 -177.7571 calculate D2E/DX2 analyti! ! D18 D(7,2,3,15) -54.2992 -44.4818 -60.284 calculate D2E/DX2 analyti! ! D19 D(13,2,3,4) -178.9047 -178.3463 -178.3463 calculate D2E/DX2 analyti! ! D20 D(13,2,3,14) -57.9718 -57.3487 -57.3487 calculate D2E/DX2 analyti! ! D21 D(13,2,3,15) 59.2927 60.1244 60.1244 calculate D2E/DX2 analyti! ! D22 D(20,2,3,4) 92.9318 96.5155 86.4061 calculate D2E/DX2 analyti! ! D23 D(20,2,3,14) -146.1353 -142.4869 -152.5963 calculate D2E/DX2 analyti! ! D24 D(20,2,3,15) -28.8708 -25.0138 -35.1232 calculate D2E/DX2 analyti! ! D25 D(1,2,7,8) -136.6522 177.9039 -61.3489 calculate D2E/DX2 analyti! ! D26 D(1,2,7,11) 51.8073 45.6112 54.4899 calculate D2E/DX2 analyti! ! D27 D(1,2,7,20) 164.7359 158.0696 176.9249 calculate D2E/DX2 analyti! ! D28 D(3,2,7,8) 107.4809 63.5443 -176.7976 calculate D2E/DX2 analyti! ! D29 D(3,2,7,11) -64.0596 -68.7483 -60.9588 calculate D2E/DX2 analyti! ! D30 D(3,2,7,20) 48.869 43.7101 61.4763 calculate D2E/DX2 analyti! ! D31 D(13,2,7,8) -6.7141 -48.8862 62.155 calculate D2E/DX2 analyti! ! D32 D(13,2,7,11) -178.2545 178.8212 177.9938 calculate D2E/DX2 analyti! ! D33 D(13,2,7,20) -65.3259 -68.7204 -59.5711 calculate D2E/DX2 analyti! ! D34 D(1,2,20,7) -26.2112 -39.5929 -4.3169 calculate D2E/DX2 analyti! ! D35 D(3,2,20,7) -131.8871 -133.5787 -122.5962 calculate D2E/DX2 analyti! ! D36 D(13,2,20,7) 119.8448 114.626 125.841 calculate D2E/DX2 analyti! ! D37 D(2,3,4,5) 0.208 -0.0094 -0.0094 calculate D2E/DX2 analyti! ! D38 D(2,3,4,16) 119.9549 120.1743 120.1743 calculate D2E/DX2 analyti! ! D39 D(2,3,4,17) -123.6336 -120.9865 -120.9865 calculate D2E/DX2 analyti! ! D40 D(14,3,4,5) -119.4751 -120.1899 -120.1899 calculate D2E/DX2 analyti! ! D41 D(14,3,4,16) 0.2718 -0.0062 -0.0062 calculate D2E/DX2 analyti! ! D42 D(14,3,4,17) 116.6833 118.833 118.833 calculate D2E/DX2 analyti! ! D43 D(15,3,4,5) 121.9301 120.9629 120.9629 calculate D2E/DX2 analyti! ! D44 D(15,3,4,16) -118.3229 -118.8534 -118.8534 calculate D2E/DX2 analyti! ! D45 D(15,3,4,17) -1.9115 -0.0142 -0.0142 calculate D2E/DX2 analyti! ! D46 D(3,4,5,6) 54.9905 55.0597 55.0597 calculate D2E/DX2 analyti! ! D47 D(3,4,5,11) -64.994 -73.192 -61.2335 calculate D2E/DX2 analyti! ! D48 D(3,4,5,18) 179.1007 178.3587 178.3587 calculate D2E/DX2 analyti! ! D49 D(3,4,5,23) -89.3294 -88.6416 -86.3968 calculate D2E/DX2 analyti! ! D50 D(16,4,5,6) -65.8785 -65.9403 -65.9403 calculate D2E/DX2 analyti! ! D51 D(16,4,5,11) 174.137 165.808 177.7665 calculate D2E/DX2 analyti! ! D52 D(16,4,5,18) 58.2317 57.3586 57.3586 calculate D2E/DX2 analyti! ! D53 D(16,4,5,23) 149.8016 150.3583 152.6032 calculate D2E/DX2 analyti! ! D54 D(17,4,5,6) 174.948 176.5942 176.5942 calculate D2E/DX2 analyti! ! D55 D(17,4,5,11) 54.9634 48.3425 60.301 calculate D2E/DX2 analyti! ! D56 D(17,4,5,18) -60.9418 -60.1068 -60.1068 calculate D2E/DX2 analyti! ! D57 D(17,4,5,23) 30.6281 32.8929 35.1377 calculate D2E/DX2 analyti! ! D58 D(3,4,17,23) 93.8194 92.5085 90.435 calculate D2E/DX2 analyti! ! D59 D(5,4,17,23) -27.0679 -28.794 -30.8674 calculate D2E/DX2 analyti! ! D60 D(16,4,17,23) -147.3298 -147.06 -149.1335 calculate D2E/DX2 analyti! ! D61 D(4,5,6,1) -57.0216 -57.6431 -57.6431 calculate D2E/DX2 analyti! ! D62 D(4,5,6,19) 121.5419 122.0373 122.0373 calculate D2E/DX2 analyti! ! D63 D(11,5,6,1) 54.2459 45.8685 57.262 calculate D2E/DX2 analyti! ! D64 D(11,5,6,19) -127.1906 -134.4512 -123.0576 calculate D2E/DX2 analyti! ! D65 D(18,5,6,1) -178.6096 179.6179 179.6179 calculate D2E/DX2 analyti! ! D66 D(18,5,6,19) -0.0462 -0.7017 -0.7017 calculate D2E/DX2 analyti! ! D67 D(23,5,6,1) 37.4575 18.6314 55.0496 calculate D2E/DX2 analyti! ! D68 D(23,5,6,19) -143.979 -161.6883 -125.2701 calculate D2E/DX2 analyti! ! D69 D(4,5,11,7) 63.8691 69.4663 60.9661 calculate D2E/DX2 analyti! ! D70 D(4,5,11,10) -117.3278 -70.0317 176.8022 calculate D2E/DX2 analyti! ! D71 D(4,5,11,23) -47.4804 -33.1634 -61.467 calculate D2E/DX2 analyti! ! D72 D(6,5,11,7) -51.058 -42.4298 -54.4788 calculate D2E/DX2 analyti! ! D73 D(6,5,11,10) 127.7451 178.0722 61.3573 calculate D2E/DX2 analyti! ! D74 D(6,5,11,23) -162.4074 -145.0595 -176.9118 calculate D2E/DX2 analyti! ! D75 D(18,5,11,7) 179.7443 -178.0637 -177.9849 calculate D2E/DX2 analyti! ! D76 D(18,5,11,10) -1.4526 42.4383 -62.1488 calculate D2E/DX2 analyti! ! D77 D(18,5,11,23) 68.3949 79.3065 59.5821 calculate D2E/DX2 analyti! ! D78 D(4,5,23,11) 132.4233 143.8442 122.6041 calculate D2E/DX2 analyti! ! D79 D(4,5,23,17) -16.0588 -21.7087 -17.4351 calculate D2E/DX2 analyti! ! D80 D(6,5,23,11) 28.7453 54.9501 4.3358 calculate D2E/DX2 analyti! ! D81 D(6,5,23,17) -119.7368 -110.6028 -135.7034 calculate D2E/DX2 analyti! ! D82 D(18,5,23,11) -118.5019 -107.1964 -125.8315 calculate D2E/DX2 analyti! ! D83 D(18,5,23,17) 93.016 87.2507 94.1292 calculate D2E/DX2 analyti! ! D84 D(2,7,8,9) -171.3771 -130.1929 120.1396 calculate D2E/DX2 analyti! ! D85 D(2,7,8,21) 3.0804 48.2121 -61.4554 calculate D2E/DX2 analyti! ! D86 D(11,7,8,9) 0.2489 1.0852 1.0852 calculate D2E/DX2 analyti! ! D87 D(11,7,8,21) 174.7064 179.4902 179.4902 calculate D2E/DX2 analyti! ! D88 D(20,7,8,9) -118.7174 -117.6811 -117.6811 calculate D2E/DX2 analyti! ! D89 D(20,7,8,21) 55.7401 60.7239 60.7239 calculate D2E/DX2 analyti! ! D90 D(2,7,11,5) -0.5718 -0.431 -0.0084 calculate D2E/DX2 analyti! ! D91 D(2,7,11,10) -179.7785 153.8489 -121.6021 calculate D2E/DX2 analyti! ! D92 D(2,7,11,23) 70.8411 36.8231 121.3721 calculate D2E/DX2 analyti! ! D93 D(8,7,11,5) -176.4303 -154.2918 121.5819 calculate D2E/DX2 analyti! ! D94 D(8,7,11,10) 4.363 -0.0119 -0.0119 calculate D2E/DX2 analyti! ! D95 D(8,7,11,23) -105.0175 -117.0377 -117.0377 calculate D2E/DX2 analyti! ! D96 D(20,7,11,5) -73.1926 -37.28 -121.4064 calculate D2E/DX2 analyti! ! D97 D(20,7,11,10) 107.6007 116.9999 116.9999 calculate D2E/DX2 analyti! ! D98 D(20,7,11,23) -1.7797 -0.0259 -0.0259 calculate D2E/DX2 analyti! ! D99 D(8,7,20,2) -155.7728 -168.0537 -124.4516 calculate D2E/DX2 analyti! ! D100 D(11,7,20,2) 96.626 77.8128 121.4149 calculate D2E/DX2 analyti! ! D101 D(7,8,9,10) -5.0348 -1.8133 -1.8133 calculate D2E/DX2 analyti! ! D102 D(21,8,9,10) 179.4405 179.4798 179.4798 calculate D2E/DX2 analyti! ! D103 D(8,9,10,11) 7.6224 1.8049 1.8049 calculate D2E/DX2 analyti! ! D104 D(8,9,10,22) 179.687 -179.4618 -179.4618 calculate D2E/DX2 analyti! ! D105 D(9,10,11,5) 173.7133 139.1981 -120.1146 calculate D2E/DX2 analyti! ! D106 D(9,10,11,7) -7.4865 -1.0644 -1.0644 calculate D2E/DX2 analyti! ! D107 D(9,10,11,23) 114.3061 117.7157 117.7157 calculate D2E/DX2 analyti! ! D108 D(22,10,11,5) 3.684 -39.2396 61.4476 calculate D2E/DX2 analyti! ! D109 D(22,10,11,7) -177.5157 -179.5022 -179.5022 calculate D2E/DX2 analyti! ! D110 D(22,10,11,23) -55.7232 -60.7221 -60.7221 calculate D2E/DX2 analyti! ! D111 D(7,11,23,5) -99.9803 -90.1071 -121.404 calculate D2E/DX2 analyti! ! D112 D(7,11,23,17) -46.2942 63.8548 -89.296 calculate D2E/DX2 analyti! ! D113 D(10,11,23,5) 143.7398 155.7521 124.4553 calculate D2E/DX2 analyti! ! D114 D(10,11,23,17) -162.5742 -50.286 156.5632 calculate D2E/DX2 analyti! ! D115 D(4,17,23,5) 22.6694 29.1637 24.2855 calculate D2E/DX2 analyti! ! D116 D(4,17,23,11) -32.7274 -127.9477 -0.9014 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763787 -0.654917 1.204453 2 6 0 1.183422 -1.322758 -0.092684 3 6 0 2.588060 -0.800923 -0.424186 4 6 0 2.628675 0.735995 -0.456350 5 6 0 1.182861 1.300172 -0.125884 6 6 0 0.761212 0.707053 1.188174 7 6 0 0.164910 -0.827832 -1.623231 8 6 0 -0.568627 -1.174879 -2.899139 9 8 0 -0.936998 0.017789 -3.588812 10 6 0 -0.604885 1.155463 -2.810105 11 6 0 0.178798 0.662027 -1.639420 12 1 0 0.512309 -1.278890 2.066714 13 1 0 1.222983 -2.439806 -0.064395 14 1 0 3.290584 -1.185949 0.357503 15 1 0 2.916383 -1.208639 -1.413459 16 1 0 3.352192 1.128295 0.302224 17 1 0 3.016131 1.041834 -1.467743 18 1 0 1.203954 2.418092 -0.130332 19 1 0 0.511063 1.362662 2.027054 20 1 0 1.098232 -1.328737 -1.895274 21 8 0 -0.815587 -2.225321 -3.467815 22 8 0 -0.858028 2.253060 -3.278089 23 1 0 1.104760 1.129730 -1.886281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518114 0.000000 3 C 2.449848 1.534670 0.000000 4 C 2.858445 2.541550 1.537792 0.000000 5 C 2.401622 2.623140 2.545225 1.586783 0.000000 6 C 1.362069 2.437005 2.865497 2.488517 1.502108 7 C 2.895574 1.903915 2.703718 3.142818 2.794042 8 C 4.345706 3.311757 4.028636 4.454368 4.109079 9 O 5.130360 4.303040 4.807409 4.800225 4.257955 10 C 4.611661 4.089498 4.440153 4.021445 3.228315 11 C 3.188129 2.709434 3.069456 2.721585 1.925139 12 H 1.093654 2.261707 3.277465 3.860650 3.450897 13 H 2.237558 1.118106 2.163058 3.495041 3.740699 14 H 2.717356 2.159055 1.119295 2.189601 3.294990 15 H 3.434201 2.181885 1.119236 2.186421 3.310148 16 H 3.270123 3.296541 2.198512 1.119290 2.217840 17 H 3.884926 3.292554 2.160558 1.125423 2.286526 18 H 3.379169 3.741097 3.516271 2.228355 1.118128 19 H 2.193437 3.486666 3.873447 3.323294 2.256182 20 H 3.189701 1.804612 2.159230 2.945484 3.170026 21 O 5.175972 4.025191 4.783033 5.449886 5.252751 22 O 5.583888 5.205843 5.417297 4.735060 3.874226 23 H 3.585229 3.039388 2.839952 2.126511 1.770353 6 7 8 9 10 6 C 0.000000 7 C 3.258136 0.000000 8 C 4.692150 1.512104 0.000000 9 O 5.116503 2.406820 1.426114 0.000000 10 C 4.248944 2.436126 2.332324 1.418093 0.000000 11 C 2.887304 1.490011 2.349417 2.336701 1.492696 12 H 2.185808 3.733609 5.083202 5.980538 5.563952 13 H 3.418316 2.479507 3.584088 4.809034 4.879138 14 H 3.266680 3.717714 5.049688 5.907185 5.539912 15 H 3.883701 2.785610 3.788625 4.591823 4.465303 16 H 2.770475 4.206255 5.561129 5.896655 5.034460 17 H 3.500091 3.413106 4.451202 4.601612 3.863496 18 H 2.205025 3.720804 4.870090 4.722946 3.470924 19 H 1.093671 4.271143 5.645549 5.953445 4.968538 20 H 3.710213 1.093620 1.951880 2.970415 3.147820 21 O 5.723928 2.513333 1.219758 2.249649 3.450605 22 O 4.995957 3.643741 3.460942 2.258145 1.219758 23 H 3.122333 2.187364 3.022801 2.881631 1.943450 11 12 13 14 15 11 C 0.000000 12 H 4.196882 0.000000 13 H 3.632134 2.528717 0.000000 14 H 4.133513 3.263258 2.454614 0.000000 15 H 3.323376 4.230379 2.490652 1.810206 0.000000 16 H 3.749376 4.119818 4.171245 2.315724 2.931682 17 H 2.867785 4.913988 4.160119 2.893072 2.253337 18 H 2.532204 4.355808 4.858384 4.192985 4.210939 19 H 3.747575 2.641851 4.397699 4.124143 4.922832 20 H 2.207705 4.005389 2.145264 3.146712 1.884739 21 O 3.559299 5.769753 3.973040 5.707363 4.379683 22 O 2.508313 6.551291 6.056520 6.500407 5.450357 23 H 1.066346 4.666757 4.009344 3.895480 2.995582 16 17 18 19 20 16 H 0.000000 17 H 1.803662 0.000000 18 H 2.542756 2.639458 0.000000 19 H 3.331963 4.311832 2.499668 0.000000 20 H 3.993287 3.079079 4.143058 4.793021 0.000000 21 O 6.544488 5.418178 6.064539 6.695312 2.634284 22 O 5.640008 4.444495 3.766615 5.550834 4.309107 23 H 3.136959 1.958632 2.180155 3.964962 2.458492 21 22 23 21 O 0.000000 22 O 4.482598 0.000000 23 H 4.176763 2.655473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310103 -0.614885 -1.227741 2 6 0 -1.451119 -1.313893 -0.189374 3 6 0 -1.949031 -0.844850 1.184415 4 6 0 -1.956193 0.689217 1.291142 5 6 0 -1.443118 1.306849 -0.077494 6 6 0 -2.305497 0.746039 -1.172082 7 6 0 0.383470 -0.804848 -0.182307 8 6 0 1.855233 -1.143565 -0.107192 9 8 0 2.624777 0.051714 0.006437 10 6 0 1.782897 1.187633 -0.102708 11 6 0 0.377986 0.683317 -0.108358 12 1 0 -2.888017 -1.218362 -1.933368 13 1 0 -1.487939 -2.431164 -0.211945 14 1 0 -2.985080 -1.243231 1.328352 15 1 0 -1.299245 -1.276686 1.986901 16 1 0 -2.990388 1.066612 1.493193 17 1 0 -1.325832 0.968139 2.180762 18 1 0 -1.459527 2.423236 -0.017319 19 1 0 -2.874382 1.420927 -1.817847 20 1 0 0.102386 -1.340950 0.728512 21 8 0 2.474152 -2.192425 -0.039061 22 8 0 2.304620 2.286916 -0.017914 23 1 0 0.072487 1.115758 0.817254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932082 0.6476445 0.5138076 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 453.7004580442 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) = 0.102221898520 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.45D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=8.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.30D-05 Max=2.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.04D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.10D-07 Max=7.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.27D-07 Max=1.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.82D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53498 -1.45831 -1.44064 -1.36329 -1.22320 Alpha occ. eigenvalues -- -1.17879 -1.16323 -0.98047 -0.90271 -0.86192 Alpha occ. eigenvalues -- -0.83297 -0.77971 -0.68693 -0.67946 -0.66121 Alpha occ. eigenvalues -- -0.63174 -0.62428 -0.60074 -0.57735 -0.56047 Alpha occ. eigenvalues -- -0.55389 -0.54148 -0.53518 -0.51455 -0.51193 Alpha occ. eigenvalues -- -0.47973 -0.46817 -0.45679 -0.45350 -0.44345 Alpha occ. eigenvalues -- -0.42028 -0.41658 -0.38303 -0.36130 Alpha virt. eigenvalues -- -0.02685 -0.01362 0.02324 0.03931 0.05233 Alpha virt. eigenvalues -- 0.07274 0.09711 0.10216 0.10502 0.10772 Alpha virt. eigenvalues -- 0.11594 0.11806 0.11974 0.12623 0.12879 Alpha virt. eigenvalues -- 0.13033 0.13768 0.14122 0.14327 0.14499 Alpha virt. eigenvalues -- 0.14694 0.15000 0.15174 0.16814 0.18330 Alpha virt. eigenvalues -- 0.19758 0.23134 0.23228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.986670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.176365 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.007950 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147082 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.210419 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.654005 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.256465 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.649933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.233420 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850031 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.879834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892803 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.903514 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.895212 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.846270 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.889266 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265419 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267006 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876168 Mulliken charges: 1 1 C -0.150315 2 C 0.013330 3 C -0.182897 4 C -0.176365 5 C -0.007950 6 C -0.147082 7 C -0.210419 8 C 0.345995 9 O -0.256465 10 C 0.350067 11 C -0.233420 12 H 0.149969 13 H 0.120166 14 H 0.107197 15 H 0.096486 16 H 0.104788 17 H 0.098450 18 H 0.122596 19 H 0.153730 20 H 0.110734 21 O -0.265419 22 O -0.267006 23 H 0.123832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000346 2 C 0.133496 3 C 0.020785 4 C 0.026872 5 C 0.114646 6 C 0.006649 7 C -0.099685 8 C 0.345995 9 O -0.256465 10 C 0.350067 11 C -0.109588 21 O -0.265419 22 O -0.267006 APT charges: 1 1 C -0.150315 2 C 0.013330 3 C -0.182897 4 C -0.176365 5 C -0.007950 6 C -0.147082 7 C -0.210419 8 C 0.345995 9 O -0.256465 10 C 0.350067 11 C -0.233420 12 H 0.149969 13 H 0.120166 14 H 0.107197 15 H 0.096486 16 H 0.104788 17 H 0.098450 18 H 0.122596 19 H 0.153730 20 H 0.110734 21 O -0.265419 22 O -0.267006 23 H 0.123832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000346 2 C 0.133496 3 C 0.020785 4 C 0.026872 5 C 0.114646 6 C 0.006649 7 C -0.099685 8 C 0.345995 9 O -0.256465 10 C 0.350067 11 C -0.109588 21 O -0.265419 22 O -0.267006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8160 Y= -0.1999 Z= 1.4179 Tot= 7.9460 N-N= 4.537004580442D+02 E-N=-8.100081318463D+02 KE=-4.662380291049D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.802 -2.012 100.087 2.643 0.424 39.102 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002988535 0.008050715 -0.036173138 2 6 -0.022453102 0.006841391 0.032387872 3 6 -0.012086142 0.015037591 -0.001503642 4 6 -0.029890948 -0.009878655 0.003549455 5 6 0.005267140 -0.009935084 0.016866188 6 6 0.001732367 -0.019781056 -0.037445158 7 6 0.043238903 0.022829131 0.006303354 8 6 -0.033661993 0.006767582 0.024229642 9 8 0.006590244 -0.005642184 0.016699415 10 6 -0.019385240 -0.018534601 0.017995780 11 6 0.034119480 -0.000673114 0.037099438 12 1 -0.001929266 -0.000237086 -0.001450564 13 1 -0.012275461 0.006242376 -0.001335136 14 1 -0.000206514 -0.000698298 0.000592943 15 1 0.004364610 -0.000278914 0.000293050 16 1 -0.004236651 0.000546936 0.000693579 17 1 -0.005387753 0.004703047 0.005006786 18 1 -0.008984102 -0.008711184 -0.006211921 19 1 -0.001964809 -0.000721674 -0.001306546 20 1 0.021663503 -0.002749731 -0.034310259 21 8 0.001403712 0.005117738 -0.000734677 22 8 -0.001868821 -0.005604710 -0.000026751 23 1 0.038939377 0.007309785 -0.041219709 ------------------------------------------------------------------- Cartesian Forces: Max 0.043238903 RMS 0.017111094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039846885 RMS 0.008106611 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02495 -0.01711 -0.00351 0.00070 0.00357 Eigenvalues --- 0.00470 0.00706 0.00895 0.01011 0.01078 Eigenvalues --- 0.01367 0.01517 0.01658 0.01877 0.02046 Eigenvalues --- 0.02308 0.02508 0.02565 0.02927 0.03137 Eigenvalues --- 0.03197 0.03320 0.03413 0.03701 0.03876 Eigenvalues --- 0.04229 0.04782 0.05139 0.05310 0.06765 Eigenvalues --- 0.07343 0.07856 0.08844 0.10000 0.10296 Eigenvalues --- 0.11342 0.13397 0.15659 0.15807 0.17461 Eigenvalues --- 0.20998 0.25554 0.26353 0.26893 0.28343 Eigenvalues --- 0.29215 0.30900 0.31972 0.32303 0.32331 Eigenvalues --- 0.32895 0.33839 0.35284 0.35574 0.35635 Eigenvalues --- 0.37469 0.37916 0.38421 0.42137 0.52979 Eigenvalues --- 0.63907 1.16261 1.171691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D97 R7 1 0.59865 0.24174 0.23857 0.21925 0.19343 D96 D34 D98 R17 D100 1 0.16782 0.15762 0.15618 0.15240 -0.15200 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00307 -0.00307 -0.05051 -0.00351 2 R2 -0.00162 0.00162 -0.00470 -0.01711 3 R3 0.00000 0.00000 -0.01621 -0.02495 4 R4 0.00273 -0.00273 -0.00190 0.00070 5 R5 -0.12656 0.12656 0.00317 0.00357 6 R6 0.00000 0.00000 -0.00148 0.00470 7 R7 0.13427 -0.13427 -0.00180 0.00706 8 R8 0.00584 -0.00584 0.00296 0.00895 9 R9 0.00000 0.00000 0.00015 0.01011 10 R10 0.00000 0.00000 -0.00297 0.01078 11 R11 0.00001 -0.00001 0.00277 0.01367 12 R12 0.00000 0.00000 -0.00223 0.01517 13 R13 -0.00273 0.00273 -0.00039 0.01658 14 R14 -0.00449 0.00449 -0.00088 0.01877 15 R15 -0.12925 0.12925 0.00696 0.02046 16 R16 0.00000 0.00000 0.00259 0.02308 17 R17 0.15224 -0.15224 -0.00318 0.02508 18 R18 0.00000 0.00000 -0.00647 0.02565 19 R19 -0.00117 0.00117 -0.00396 0.02927 20 R20 -0.01185 0.01185 0.00174 0.03137 21 R21 0.00808 -0.00808 -0.00211 0.03197 22 R22 0.00670 -0.00670 0.00070 0.03320 23 R23 0.00000 0.00000 -0.00525 0.03413 24 R24 0.00711 -0.00711 0.00133 0.03701 25 R25 -0.00429 0.00429 -0.00308 0.03876 26 R26 0.00000 0.00000 -0.00081 0.04229 27 R27 -0.00399 0.00399 -0.00513 0.04782 28 R28 0.17376 -0.17376 -0.00971 0.05139 29 A1 0.00335 -0.00335 -0.00820 0.05310 30 A2 -0.00165 0.00165 -0.00417 0.06765 31 A3 -0.00165 0.00165 0.00795 0.07343 32 A4 -0.00211 0.00211 0.00517 0.07856 33 A5 -0.04630 0.04630 0.00006 0.08844 34 A6 0.00192 -0.00192 0.00146 0.10000 35 A7 -0.02978 0.02978 -0.00079 0.10296 36 A8 0.03572 -0.03572 -0.00182 0.11342 37 A9 -0.00067 0.00067 0.00456 0.13397 38 A10 0.04019 -0.04019 -0.00259 0.15659 39 A11 0.01703 -0.01703 0.00394 0.15807 40 A12 0.00563 -0.00563 -0.00904 0.17461 41 A13 -0.00454 0.00454 0.00294 0.20998 42 A14 0.00020 -0.00020 -0.00529 0.25554 43 A15 0.00249 -0.00249 -0.00412 0.26353 44 A16 0.00186 -0.00186 0.00813 0.26893 45 A17 0.00086 -0.00086 0.00390 0.28343 46 A18 -0.00076 0.00076 -0.00922 0.29215 47 A19 0.00077 -0.00077 0.00918 0.30900 48 A20 0.00373 -0.00373 0.01413 0.31972 49 A21 0.00269 -0.00269 0.00717 0.32303 50 A22 -0.00115 0.00115 -0.00050 0.32331 51 A23 -0.00270 0.00270 -0.00541 0.32895 52 A24 -0.00316 0.00316 0.00368 0.33839 53 A25 0.00034 -0.00034 0.00078 0.35284 54 A26 0.03490 -0.03490 0.01152 0.35574 55 A27 -0.00536 0.00536 -0.00262 0.35635 56 A28 0.04199 -0.04199 -0.01159 0.37469 57 A29 -0.03374 0.03374 -0.00731 0.37916 58 A30 0.00107 -0.00107 0.00385 0.38421 59 A31 -0.01319 0.01319 -0.01505 0.42137 60 A32 0.00696 -0.00696 -0.01200 0.52979 61 A33 -0.00989 0.00989 -0.02084 0.63907 62 A34 -0.00386 0.00386 -0.00015 1.16261 63 A35 0.00191 -0.00191 -0.00605 1.17169 64 A36 0.00190 -0.00190 0.000001000.00000 65 A37 -0.00391 0.00391 0.000001000.00000 66 A38 0.01934 -0.01934 0.000001000.00000 67 A39 0.11743 -0.11743 0.000001000.00000 68 A40 -0.00058 0.00058 0.000001000.00000 69 A41 -0.03133 0.03133 0.000001000.00000 70 A42 -0.00079 0.00079 0.000001000.00000 71 A43 -0.00421 0.00421 0.000001000.00000 72 A44 0.00218 -0.00218 0.000001000.00000 73 A45 0.00272 -0.00272 0.000001000.00000 74 A46 0.00286 -0.00286 0.000001000.00000 75 A47 -0.01039 0.01039 0.000001000.00000 76 A48 0.00390 -0.00390 0.000001000.00000 77 A49 0.00465 -0.00465 0.000001000.00000 78 A50 0.00492 -0.00492 0.000001000.00000 79 A51 -0.01814 0.01814 0.000001000.00000 80 A52 0.13099 -0.13099 0.000001000.00000 81 A53 0.01069 -0.01069 0.000001000.00000 82 A54 0.00246 -0.00246 0.000001000.00000 83 A55 -0.02506 0.02506 0.000001000.00000 84 A56 0.03078 -0.03078 0.000001000.00000 85 A57 -0.12567 0.12567 0.000001000.00000 86 A58 -0.13916 0.13916 0.000001000.00000 87 A59 -0.07423 0.07423 0.000001000.00000 88 A60 -0.14392 0.14392 0.000001000.00000 89 D1 0.00519 -0.00519 0.000001000.00000 90 D2 -0.01250 0.01250 0.000001000.00000 91 D3 0.00402 -0.00402 0.000001000.00000 92 D4 -0.05326 0.05326 0.000001000.00000 93 D5 0.00314 -0.00314 0.000001000.00000 94 D6 -0.01455 0.01455 0.000001000.00000 95 D7 0.00197 -0.00197 0.000001000.00000 96 D8 -0.05531 0.05531 0.000001000.00000 97 D9 -0.00314 0.00314 0.000001000.00000 98 D10 -0.00117 0.00117 0.000001000.00000 99 D11 -0.00093 0.00093 0.000001000.00000 100 D12 0.00103 -0.00103 0.000001000.00000 101 D13 0.00195 -0.00195 0.000001000.00000 102 D14 0.00160 -0.00160 0.000001000.00000 103 D15 0.00217 -0.00217 0.000001000.00000 104 D16 -0.03408 0.03408 0.000001000.00000 105 D17 -0.03443 0.03443 0.000001000.00000 106 D18 -0.03386 0.03386 0.000001000.00000 107 D19 0.00131 -0.00131 0.000001000.00000 108 D20 0.00096 -0.00096 0.000001000.00000 109 D21 0.00153 -0.00153 0.000001000.00000 110 D22 -0.01830 0.01830 0.000001000.00000 111 D23 -0.01865 0.01865 0.000001000.00000 112 D24 -0.01808 0.01808 0.000001000.00000 113 D25 0.23513 -0.23513 0.000001000.00000 114 D26 0.02209 -0.02209 0.000001000.00000 115 D27 0.02968 -0.02968 0.000001000.00000 116 D28 0.23756 -0.23756 0.000001000.00000 117 D29 0.02452 -0.02452 0.000001000.00000 118 D30 0.03211 -0.03211 0.000001000.00000 119 D31 0.21553 -0.21553 0.000001000.00000 120 D32 0.00249 -0.00249 0.000001000.00000 121 D33 0.01007 -0.01007 0.000001000.00000 122 D34 0.06572 -0.06572 0.000001000.00000 123 D35 0.01416 -0.01416 0.000001000.00000 124 D36 0.01713 -0.01713 0.000001000.00000 125 D37 -0.00243 0.00243 0.000001000.00000 126 D38 -0.00107 0.00107 0.000001000.00000 127 D39 -0.00129 0.00129 0.000001000.00000 128 D40 -0.00099 0.00099 0.000001000.00000 129 D41 0.00037 -0.00037 0.000001000.00000 130 D42 0.00015 -0.00015 0.000001000.00000 131 D43 -0.00172 0.00172 0.000001000.00000 132 D44 -0.00036 0.00036 0.000001000.00000 133 D45 -0.00058 0.00058 0.000001000.00000 134 D46 0.00610 -0.00610 0.000001000.00000 135 D47 0.02736 -0.02736 0.000001000.00000 136 D48 0.00432 -0.00432 0.000001000.00000 137 D49 0.00951 -0.00951 0.000001000.00000 138 D50 0.00179 -0.00179 0.000001000.00000 139 D51 0.02304 -0.02304 0.000001000.00000 140 D52 0.00000 0.00000 0.000001000.00000 141 D53 0.00519 -0.00519 0.000001000.00000 142 D54 0.00832 -0.00832 0.000001000.00000 143 D55 0.02957 -0.02957 0.000001000.00000 144 D56 0.00653 -0.00653 0.000001000.00000 145 D57 0.01172 -0.01172 0.000001000.00000 146 D58 -0.01053 0.01053 0.000001000.00000 147 D59 -0.01169 0.01169 0.000001000.00000 148 D60 -0.00642 0.00642 0.000001000.00000 149 D61 -0.00136 0.00136 0.000001000.00000 150 D62 -0.00319 0.00319 0.000001000.00000 151 D63 0.02385 -0.02385 0.000001000.00000 152 D64 0.02203 -0.02203 0.000001000.00000 153 D65 0.00449 -0.00449 0.000001000.00000 154 D66 0.00266 -0.00266 0.000001000.00000 155 D67 0.06893 -0.06893 0.000001000.00000 156 D68 0.06711 -0.06711 0.000001000.00000 157 D69 -0.01248 0.01248 0.000001000.00000 158 D70 -0.20581 0.20581 0.000001000.00000 159 D71 -0.03883 0.03883 0.000001000.00000 160 D72 -0.01901 0.01901 0.000001000.00000 161 D73 -0.21233 0.21233 0.000001000.00000 162 D74 -0.04536 0.04536 0.000001000.00000 163 D75 0.00147 -0.00147 0.000001000.00000 164 D76 -0.19186 0.19186 0.000001000.00000 165 D77 -0.02488 0.02488 0.000001000.00000 166 D78 -0.02199 0.02199 0.000001000.00000 167 D79 0.00230 -0.00230 0.000001000.00000 168 D80 -0.08048 0.08048 0.000001000.00000 169 D81 -0.05619 0.05619 0.000001000.00000 170 D82 -0.02446 0.02446 0.000001000.00000 171 D83 -0.00017 0.00017 0.000001000.00000 172 D84 -0.22341 0.22341 0.000001000.00000 173 D85 -0.21397 0.21397 0.000001000.00000 174 D86 -0.01176 0.01176 0.000001000.00000 175 D87 -0.00232 0.00232 0.000001000.00000 176 D88 -0.00080 0.00080 0.000001000.00000 177 D89 0.00864 -0.00864 0.000001000.00000 178 D90 -0.00869 0.00869 0.000001000.00000 179 D91 0.11980 -0.11980 0.000001000.00000 180 D92 0.14269 -0.14269 0.000001000.00000 181 D93 -0.11190 0.11190 0.000001000.00000 182 D94 0.01659 -0.01659 0.000001000.00000 183 D95 0.03949 -0.03949 0.000001000.00000 184 D96 -0.14925 0.14925 0.000001000.00000 185 D97 -0.02076 0.02076 0.000001000.00000 186 D98 0.00213 -0.00213 0.000001000.00000 187 D99 0.05823 -0.05823 0.000001000.00000 188 D100 0.07654 -0.07654 0.000001000.00000 189 D101 0.00298 -0.00298 0.000001000.00000 190 D102 -0.00469 0.00469 0.000001000.00000 191 D103 0.00665 -0.00665 0.000001000.00000 192 D104 -0.00390 0.00390 0.000001000.00000 193 D105 0.17884 -0.17884 0.000001000.00000 194 D106 -0.01498 0.01498 0.000001000.00000 195 D107 -0.02070 0.02070 0.000001000.00000 196 D108 0.19261 -0.19261 0.000001000.00000 197 D109 -0.00121 0.00121 0.000001000.00000 198 D110 -0.00693 0.00693 0.000001000.00000 199 D111 -0.06119 0.06119 0.000001000.00000 200 D112 -0.27620 0.27620 0.000001000.00000 201 D113 -0.05918 0.05918 0.000001000.00000 202 D114 -0.27419 0.27419 0.000001000.00000 203 D115 -0.00090 0.00090 0.000001000.00000 204 D116 0.23074 -0.23074 0.000001000.00000 RFO step: Lambda0=4.878621240D-02 Lambda=-3.62017630D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.02627725 RMS(Int)= 0.00095712 Iteration 2 RMS(Cart)= 0.00069692 RMS(Int)= 0.00056211 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00056211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86882 -0.03985 0.00000 -0.01283 -0.01281 2.85601 R2 2.57394 -0.02386 0.00000 -0.00941 -0.00959 2.56435 R3 2.06671 -0.00056 0.00000 0.00037 0.00037 2.06708 R4 2.90011 -0.00728 0.00000 -0.00245 -0.00197 2.89814 R5 3.59788 -0.02949 0.00000 -0.04032 -0.04012 3.55776 R6 2.11291 -0.00670 0.00000 -0.00175 -0.00175 2.11116 R7 3.41022 -0.00010 0.00000 -0.08089 -0.08079 3.32943 R8 2.90601 -0.00716 0.00000 -0.00455 -0.00441 2.90160 R9 2.11516 0.00052 0.00000 0.00017 0.00017 2.11534 R10 2.11505 0.00112 0.00000 0.00095 0.00095 2.11600 R11 2.99859 -0.02047 0.00000 0.00354 0.00086 2.99945 R12 2.11515 -0.00208 0.00000 -0.00198 -0.00198 2.11317 R13 2.12674 0.00505 0.00000 0.00761 0.00626 2.13300 R14 2.83857 -0.03313 0.00000 0.00174 0.00156 2.84014 R15 3.63799 -0.02724 0.00000 -0.15314 -0.15327 3.48472 R16 2.11296 -0.00885 0.00000 -0.00005 -0.00005 2.11291 R17 3.34548 -0.00938 0.00000 -0.15018 -0.14841 3.19707 R18 2.06674 -0.00099 0.00000 0.00025 0.00025 2.06698 R19 2.85746 -0.01385 0.00000 -0.00731 -0.00717 2.85029 R20 2.81571 -0.01548 0.00000 0.01992 0.02022 2.83593 R21 2.06664 0.02188 0.00000 0.01560 0.01571 2.08235 R22 2.69497 -0.02364 0.00000 -0.01105 -0.01123 2.68373 R23 2.30501 -0.00435 0.00000 0.00043 0.00043 2.30544 R24 2.67981 -0.01534 0.00000 -0.01021 -0.01050 2.66931 R25 2.82079 -0.01147 0.00000 0.00125 0.00128 2.82206 R26 2.30501 -0.00465 0.00000 0.00016 0.00016 2.30516 R27 2.01510 0.02742 0.00000 0.02740 0.02615 2.04125 R28 3.70128 -0.01301 0.00000 -0.14140 -0.13971 3.56157 A1 2.01550 0.00405 0.00000 -0.00467 -0.00479 2.01072 A2 2.07857 -0.00264 0.00000 0.00207 0.00215 2.08071 A3 2.18890 -0.00142 0.00000 0.00261 0.00266 2.19155 A4 1.86291 0.00034 0.00000 0.00702 0.00716 1.87007 A5 2.00937 -0.01081 0.00000 -0.00690 -0.00724 2.00214 A6 2.01270 0.00112 0.00000 -0.00237 -0.00237 2.01033 A7 2.57157 -0.00150 0.00000 0.00296 0.00265 2.57423 A8 1.80040 0.00636 0.00000 -0.00866 -0.00843 1.79197 A9 1.88892 0.00508 0.00000 0.01333 0.01328 1.90220 A10 1.39851 -0.00047 0.00000 -0.02269 -0.02266 1.37586 A11 1.87441 -0.00047 0.00000 -0.00150 -0.00158 1.87283 A12 1.59443 -0.00169 0.00000 0.00287 0.00303 1.59747 A13 1.94822 -0.00225 0.00000 -0.00428 -0.00450 1.94372 A14 1.88246 -0.00168 0.00000 0.00049 0.00078 1.88324 A15 1.91299 0.00438 0.00000 0.00501 0.00485 1.91784 A16 1.91965 0.00056 0.00000 0.00550 0.00540 1.92506 A17 1.91542 0.00025 0.00000 -0.00320 -0.00295 1.91246 A18 1.88373 -0.00125 0.00000 -0.00341 -0.00345 1.88028 A19 1.90384 -0.00030 0.00000 0.00023 0.00022 1.90406 A20 1.93177 -0.00054 0.00000 -0.00108 -0.00111 1.93066 A21 1.87495 -0.00131 0.00000 -0.01454 -0.01348 1.86147 A22 1.89993 -0.00236 0.00000 0.00114 0.00137 1.90129 A23 1.98693 0.00488 0.00000 0.00642 0.00494 1.99187 A24 1.86635 -0.00040 0.00000 0.00770 0.00789 1.87424 A25 1.87294 0.00008 0.00000 -0.00670 -0.00558 1.86736 A26 1.76566 0.00737 0.00000 0.00271 0.00358 1.76924 A27 1.91502 0.00245 0.00000 0.00474 0.00435 1.91937 A28 1.36829 0.00015 0.00000 -0.02732 -0.02775 1.34054 A29 1.99378 -0.01462 0.00000 0.00841 0.00759 2.00136 A30 1.98620 0.00514 0.00000 -0.01118 -0.01164 1.97456 A31 2.53132 -0.00277 0.00000 0.03314 0.03277 2.56409 A32 1.91573 0.00036 0.00000 0.00345 0.00328 1.91900 A33 1.66407 -0.00425 0.00000 -0.00165 -0.00167 1.66240 A34 1.98751 0.00773 0.00000 0.00430 0.00400 1.99150 A35 2.20270 -0.00405 0.00000 -0.00151 -0.00135 2.20135 A36 2.09267 -0.00367 0.00000 -0.00275 -0.00261 2.09006 A37 2.64283 -0.00376 0.00000 0.00203 0.00030 2.64313 A38 1.83762 0.00065 0.00000 -0.01034 -0.01062 1.82700 A39 1.18571 0.00975 0.00000 -0.02514 -0.02510 1.16061 A40 1.79758 0.00390 0.00000 0.00124 0.00082 1.79839 A41 1.66994 -0.00574 0.00000 -0.00935 -0.00914 1.66080 A42 2.03456 -0.00307 0.00000 -0.01240 -0.01282 2.02175 A43 1.91923 0.00024 0.00000 0.00312 0.00343 1.92266 A44 2.33127 0.00262 0.00000 0.00033 0.00017 2.33145 A45 2.02913 -0.00270 0.00000 -0.00339 -0.00356 2.02557 A46 1.92291 -0.00098 0.00000 0.00089 0.00077 1.92367 A47 1.86337 0.00464 0.00000 0.00810 0.00820 1.87157 A48 2.05175 -0.00580 0.00000 -0.00454 -0.00460 2.04715 A49 2.35650 0.00136 0.00000 -0.00225 -0.00233 2.35417 A50 1.90473 0.00177 0.00000 0.01763 0.01760 1.92233 A51 2.46680 0.00631 0.00000 -0.00248 -0.00381 2.46300 A52 1.14145 0.00467 0.00000 -0.01313 -0.01292 1.12853 A53 1.91151 -0.00823 0.00000 -0.01432 -0.01421 1.89730 A54 2.03663 0.00241 0.00000 -0.00245 -0.00255 2.03408 A55 1.70050 0.00386 0.00000 -0.01824 -0.01883 1.68168 A56 1.43868 -0.00457 0.00000 -0.02574 -0.02609 1.41259 A57 1.35952 -0.01964 0.00000 0.01083 0.01062 1.37014 A58 1.42057 -0.01681 0.00000 -0.02123 -0.02261 1.39795 A59 1.31686 0.00219 0.00000 0.07040 0.07160 1.38846 A60 2.46266 -0.01137 0.00000 0.02549 0.02489 2.48755 D1 1.00322 -0.00324 0.00000 0.00038 0.00035 1.00356 D2 -0.98297 -0.00548 0.00000 0.01018 0.00996 -0.97301 D3 3.10179 0.00416 0.00000 0.02091 0.02100 3.12279 D4 -0.70543 -0.00209 0.00000 0.03116 0.03103 -0.67439 D5 -2.11709 -0.00304 0.00000 -0.00037 -0.00059 -2.11768 D6 2.17990 -0.00528 0.00000 0.00943 0.00903 2.18893 D7 -0.01852 0.00435 0.00000 0.02016 0.02007 0.00155 D8 2.45745 -0.00189 0.00000 0.03041 0.03010 2.48755 D9 -0.00264 -0.00036 0.00000 0.00619 0.00531 0.00267 D10 -3.11729 -0.00080 0.00000 0.00440 0.00394 -3.11336 D11 3.11613 -0.00058 0.00000 0.00698 0.00630 3.12243 D12 0.00148 -0.00102 0.00000 0.00519 0.00492 0.00640 D13 -0.94614 0.00536 0.00000 -0.00065 -0.00034 -0.94648 D14 1.16453 0.00357 0.00000 0.00386 0.00409 1.16863 D15 -3.07200 0.00353 0.00000 0.00280 0.00307 -3.06893 D16 1.17816 -0.00366 0.00000 -0.00960 -0.00952 1.16864 D17 -2.99435 -0.00544 0.00000 -0.00510 -0.00509 -2.99944 D18 -0.94770 -0.00549 0.00000 -0.00616 -0.00611 -0.95381 D19 -3.12248 0.00078 0.00000 -0.00997 -0.00997 -3.13245 D20 -1.01180 -0.00100 0.00000 -0.00547 -0.00554 -1.01734 D21 1.03485 -0.00105 0.00000 -0.00653 -0.00657 1.02829 D22 1.62197 0.00369 0.00000 -0.00298 -0.00282 1.61914 D23 -2.55054 0.00190 0.00000 0.00153 0.00161 -2.54893 D24 -0.50389 0.00185 0.00000 0.00047 0.00058 -0.50331 D25 -2.38503 0.01437 0.00000 -0.10120 -0.10093 -2.48596 D26 0.90421 0.00241 0.00000 0.00018 0.00036 0.90457 D27 2.87518 0.00009 0.00000 -0.01309 -0.01287 2.86232 D28 1.87589 0.01519 0.00000 -0.10081 -0.10078 1.77512 D29 -1.11805 0.00323 0.00000 0.00057 0.00052 -1.11754 D30 0.85292 0.00091 0.00000 -0.01270 -0.01271 0.84021 D31 -0.11718 0.00683 0.00000 -0.11127 -0.11124 -0.22842 D32 -3.11113 -0.00513 0.00000 -0.00989 -0.00995 -3.12107 D33 -1.14015 -0.00745 0.00000 -0.02316 -0.02318 -1.16333 D34 -0.45747 -0.00118 0.00000 -0.02748 -0.02724 -0.48471 D35 -2.30186 -0.00068 0.00000 -0.00571 -0.00566 -2.30753 D36 2.09169 -0.00615 0.00000 -0.01948 -0.01942 2.07226 D37 0.00363 -0.00032 0.00000 -0.00653 -0.00671 -0.00308 D38 2.09361 -0.00374 0.00000 -0.00565 -0.00557 2.08803 D39 -2.15781 -0.00527 0.00000 -0.00540 -0.00448 -2.16229 D40 -2.08523 0.00287 0.00000 -0.00804 -0.00836 -2.09359 D41 0.00474 -0.00056 0.00000 -0.00715 -0.00722 -0.00247 D42 2.03651 -0.00208 0.00000 -0.00691 -0.00612 2.03039 D43 2.12808 0.00390 0.00000 -0.00525 -0.00560 2.12249 D44 -2.06512 0.00047 0.00000 -0.00436 -0.00446 -2.06958 D45 -0.03336 -0.00105 0.00000 -0.00412 -0.00336 -0.03672 D46 0.95977 -0.00796 0.00000 0.00204 0.00217 0.96193 D47 -1.13436 0.00495 0.00000 -0.00596 -0.00577 -1.14013 D48 3.12590 -0.00007 0.00000 -0.01308 -0.01302 3.11288 D49 -1.55909 -0.00509 0.00000 -0.02544 -0.02564 -1.58473 D50 -1.14980 -0.00569 0.00000 0.00253 0.00256 -1.14724 D51 3.03926 0.00722 0.00000 -0.00548 -0.00538 3.03389 D52 1.01634 0.00220 0.00000 -0.01259 -0.01262 1.00371 D53 2.61453 -0.00282 0.00000 -0.02495 -0.02525 2.58928 D54 3.05342 -0.00666 0.00000 -0.01212 -0.01163 3.04179 D55 0.95929 0.00626 0.00000 -0.02012 -0.01957 0.93972 D56 -1.06364 0.00124 0.00000 -0.02724 -0.02681 -1.09045 D57 0.53456 -0.00378 0.00000 -0.03960 -0.03944 0.49512 D58 1.63746 0.00435 0.00000 0.03283 0.03233 1.66979 D59 -0.47242 0.00258 0.00000 0.03871 0.03842 -0.43400 D60 -2.57139 0.00283 0.00000 0.02806 0.02811 -2.54328 D61 -0.99521 0.00159 0.00000 -0.00466 -0.00437 -0.99959 D62 2.12131 0.00197 0.00000 -0.00299 -0.00308 2.11823 D63 0.94677 0.00310 0.00000 -0.00115 0.00043 0.94720 D64 -2.21990 0.00348 0.00000 0.00052 0.00172 -2.21817 D65 -3.11733 -0.00485 0.00000 0.00121 0.00134 -3.11599 D66 -0.00081 -0.00446 0.00000 0.00288 0.00263 0.00183 D67 0.65376 0.00080 0.00000 -0.04943 -0.05072 0.60304 D68 -2.51291 0.00118 0.00000 -0.04776 -0.04942 -2.56233 D69 1.11473 -0.00105 0.00000 0.00483 0.00481 1.11953 D70 -2.04776 -0.01223 0.00000 0.06763 0.06800 -1.97976 D71 -0.82869 -0.00402 0.00000 0.01639 0.01667 -0.81202 D72 -0.89113 0.00076 0.00000 0.00753 0.00599 -0.88514 D73 2.22957 -0.01041 0.00000 0.07033 0.06918 2.29875 D74 -2.83454 -0.00221 0.00000 0.01908 0.01786 -2.81669 D75 3.13713 0.00552 0.00000 0.01290 0.01285 -3.13321 D76 -0.02535 -0.00565 0.00000 0.07571 0.07604 0.05068 D77 1.19372 0.00255 0.00000 0.02446 0.02471 1.21843 D78 2.31122 -0.00241 0.00000 0.01089 0.01099 2.32221 D79 -0.28028 0.00093 0.00000 0.01330 0.01303 -0.26725 D80 0.50170 -0.00238 0.00000 0.05693 0.05849 0.56019 D81 -2.08980 0.00095 0.00000 0.05934 0.06053 -2.02927 D82 -2.06825 0.00089 0.00000 0.01527 0.01518 -2.05307 D83 1.62343 0.00422 0.00000 0.01768 0.01722 1.64066 D84 -2.99109 -0.01294 0.00000 0.10018 0.10029 -2.89080 D85 0.05376 -0.01094 0.00000 0.10076 0.10078 0.15455 D86 0.00434 -0.00121 0.00000 -0.00062 -0.00070 0.00364 D87 3.04920 0.00079 0.00000 -0.00004 -0.00021 3.04899 D88 -2.07201 0.00292 0.00000 0.01514 0.01547 -2.05654 D89 0.97285 0.00492 0.00000 0.01572 0.01596 0.98881 D90 -0.00998 0.00035 0.00000 -0.00385 -0.00337 -0.01335 D91 -3.13773 0.00760 0.00000 -0.04550 -0.04524 3.10022 D92 1.23641 0.00686 0.00000 -0.01195 -0.01141 1.22500 D93 -3.07929 -0.00491 0.00000 0.04526 0.04555 -3.03374 D94 0.07615 0.00235 0.00000 0.00361 0.00368 0.07983 D95 -1.83290 0.00160 0.00000 0.03715 0.03750 -1.79540 D96 -1.27745 -0.01052 0.00000 0.03059 0.03085 -1.24660 D97 1.87799 -0.00326 0.00000 -0.01106 -0.01102 1.86697 D98 -0.03106 -0.00400 0.00000 0.02249 0.02281 -0.00826 D99 -2.71875 0.00677 0.00000 -0.02628 -0.02634 -2.74509 D100 1.68644 0.00629 0.00000 -0.01925 -0.01904 1.66741 D101 -0.08787 -0.00075 0.00000 -0.00356 -0.00352 -0.09139 D102 3.13183 -0.00267 0.00000 -0.00418 -0.00406 3.12777 D103 0.13304 0.00279 0.00000 0.00682 0.00688 0.13992 D104 3.13613 0.00421 0.00000 0.01444 0.01457 -3.13249 D105 3.03187 0.00810 0.00000 -0.06926 -0.06903 2.96284 D106 -0.13066 -0.00303 0.00000 -0.00607 -0.00616 -0.13683 D107 1.99502 -0.00146 0.00000 -0.02326 -0.02304 1.97198 D108 0.06430 0.00708 0.00000 -0.07885 -0.07871 -0.01441 D109 -3.09823 -0.00405 0.00000 -0.01566 -0.01584 -3.11408 D110 -0.97255 -0.00248 0.00000 -0.03285 -0.03272 -1.00527 D111 -1.74498 -0.00319 0.00000 -0.01610 -0.01630 -1.76128 D112 -0.80799 -0.01419 0.00000 0.05710 0.05855 -0.74943 D113 2.50873 0.00321 0.00000 0.01326 0.01294 2.52167 D114 -2.83746 -0.00780 0.00000 0.08646 0.08779 -2.74966 D115 0.39566 -0.00493 0.00000 -0.02122 -0.02082 0.37484 D116 -0.57120 0.01131 0.00000 -0.06805 -0.06854 -0.63974 Item Value Threshold Converged? Maximum Force 0.039847 0.000450 NO RMS Force 0.008107 0.000300 NO Maximum Displacement 0.123920 0.001800 NO RMS Displacement 0.026566 0.001200 NO Predicted change in Energy= 1.715778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767315 -0.656135 1.206068 2 6 0 1.175689 -1.325837 -0.085780 3 6 0 2.571695 -0.802195 -0.444917 4 6 0 2.598970 0.732348 -0.490373 5 6 0 1.151432 1.287689 -0.150441 6 6 0 0.755865 0.700463 1.175270 7 6 0 0.150981 -0.832705 -1.586212 8 6 0 -0.536126 -1.162789 -2.887721 9 8 0 -0.871423 0.030673 -3.580619 10 6 0 -0.567745 1.158280 -2.785921 11 6 0 0.177341 0.667773 -1.588253 12 1 0 0.529118 -1.274818 2.076127 13 1 0 1.203170 -2.442240 -0.054485 14 1 0 3.289931 -1.180676 0.325743 15 1 0 2.888727 -1.212628 -1.437312 16 1 0 3.326968 1.135556 0.256556 17 1 0 2.974063 1.019000 -1.515646 18 1 0 1.161684 2.405744 -0.150140 19 1 0 0.514029 1.362493 2.011710 20 1 0 1.099367 -1.330041 -1.845980 21 8 0 -0.769888 -2.206677 -3.474250 22 8 0 -0.815120 2.256577 -3.255559 23 1 0 1.120148 1.133666 -1.834942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511337 0.000000 3 C 2.450076 1.533627 0.000000 4 C 2.856704 2.534867 1.535459 0.000000 5 C 2.401273 2.614439 2.543911 1.587238 0.000000 6 C 1.356995 2.423301 2.860109 2.484435 1.502936 7 C 2.864938 1.882684 2.676441 3.105303 2.749257 8 C 4.326056 3.287517 3.969366 4.378087 4.042944 9 O 5.105834 4.271380 4.730894 4.699531 4.175902 10 C 4.583717 4.062162 4.379480 3.934341 3.149297 11 C 3.147861 2.688607 3.033308 2.659661 1.844032 12 H 1.093851 2.257099 3.278896 3.860042 3.451278 13 H 2.229156 1.117179 2.171415 3.495177 3.731522 14 H 2.722812 2.158806 1.119388 2.191606 3.300418 15 H 3.434753 2.184938 1.119737 2.182564 3.305423 16 H 3.265509 3.286891 2.194854 1.118240 2.218502 17 H 3.883752 3.282822 2.150607 1.128737 2.293025 18 H 3.371932 3.732162 3.516518 2.231995 1.118101 19 H 2.188166 3.473381 3.867154 3.317300 2.255388 20 H 3.143152 1.761859 2.099844 2.887893 3.119307 21 O 5.164548 4.005357 4.723940 5.374998 5.191318 22 O 5.558247 5.181169 5.359693 4.650327 3.801030 23 H 3.546212 3.018577 2.790469 2.038587 1.691817 6 7 8 9 10 6 C 0.000000 7 C 3.215940 0.000000 8 C 4.652832 1.508309 0.000000 9 O 5.071012 2.401748 1.420170 0.000000 10 C 4.201496 2.433083 2.323516 1.412538 0.000000 11 C 2.823618 1.500711 2.355549 2.339941 1.493371 12 H 2.182818 3.708258 5.078098 5.971984 5.546403 13 H 3.404256 2.458432 3.562214 4.780466 4.853929 14 H 3.268313 3.691837 4.996537 5.834715 5.480404 15 H 3.877448 2.767990 3.719649 4.503142 4.403084 16 H 2.764762 4.166142 5.485651 5.794063 4.942264 17 H 3.501841 3.376919 4.354792 4.475339 3.765289 18 H 2.197586 3.683934 4.807424 4.641408 3.390343 19 H 1.093801 4.230336 5.611087 5.913321 4.922316 20 H 3.656349 1.101934 1.946288 2.957115 3.139187 21 O 5.691874 2.510078 1.219986 2.242178 3.440581 22 O 4.951942 3.641942 3.450392 2.250218 1.219840 23 H 3.062963 2.206302 3.020810 2.868856 1.937511 11 12 13 14 15 11 C 0.000000 12 H 4.162342 0.000000 13 H 3.616207 2.521255 0.000000 14 H 4.094919 3.270289 2.467932 0.000000 15 H 3.303076 4.232715 2.503049 1.808411 0.000000 16 H 3.679986 4.116881 4.172276 2.317561 2.928346 17 H 2.819625 4.913266 4.153460 2.886011 2.234632 18 H 2.461227 4.347751 4.849104 4.197417 4.210950 19 H 3.681811 2.638141 4.384070 4.125024 4.915912 20 H 2.215360 3.963730 2.111211 3.088245 1.839186 21 O 3.566048 5.776025 3.955154 5.654623 4.303803 22 O 2.507825 6.534876 6.033179 6.441419 5.390723 23 H 1.080184 4.631044 3.995500 3.838320 2.964976 16 17 18 19 20 16 H 0.000000 17 H 1.810754 0.000000 18 H 2.543076 2.659395 0.000000 19 H 3.323356 4.314162 2.486248 0.000000 20 H 3.932179 3.023507 4.103150 4.740689 0.000000 21 O 6.470987 5.315853 6.004590 6.669572 2.629425 22 O 5.545137 4.349345 3.684241 5.505466 4.303023 23 H 3.040465 1.884701 2.111507 3.900830 2.463820 21 22 23 21 O 0.000000 22 O 4.468838 0.000000 23 H 4.173424 2.650348 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322662 -0.602059 -1.205622 2 6 0 -1.453157 -1.310177 -0.192374 3 6 0 -1.904008 -0.841441 1.196522 4 6 0 -1.883550 0.690115 1.304004 5 6 0 -1.390954 1.300917 -0.075704 6 6 0 -2.293319 0.753290 -1.145591 7 6 0 0.361966 -0.811582 -0.227489 8 6 0 1.829270 -1.143216 -0.117794 9 8 0 2.591200 0.047330 0.019856 10 6 0 1.755817 1.179120 -0.108413 11 6 0 0.346416 0.686807 -0.145492 12 1 0 -2.925943 -1.195303 -1.898891 13 1 0 -1.492048 -2.426052 -0.229781 14 1 0 -2.939472 -1.229169 1.371195 15 1 0 -1.238058 -1.281577 1.981762 16 1 0 -2.905881 1.082683 1.530260 17 1 0 -1.222617 0.943913 2.183095 18 1 0 -1.399014 2.417769 -0.023489 19 1 0 -2.868935 1.439249 -1.773705 20 1 0 0.070716 -1.345869 0.691189 21 8 0 2.451450 -2.189700 -0.039515 22 8 0 2.282493 2.275903 -0.020722 23 1 0 0.045189 1.115453 0.799136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2996810 0.6625912 0.5238018 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 455.7362685849 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000941 -0.003636 0.001568 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.104001317791 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004175760 0.005480253 -0.031845595 2 6 -0.025257741 0.002432116 0.028374689 3 6 -0.009162906 0.013131487 0.001247518 4 6 -0.023260779 -0.009780100 0.005381850 5 6 -0.003528754 -0.009595791 0.014080750 6 6 0.000035345 -0.014824422 -0.032558395 7 6 0.050019526 0.027108803 0.006646792 8 6 -0.033868080 0.001619889 0.024667929 9 8 0.004784347 -0.004883964 0.014301958 10 6 -0.020577821 -0.012727124 0.020138142 11 6 0.041549641 -0.002057815 0.037661360 12 1 -0.001693250 -0.000280630 -0.001227242 13 1 -0.010663585 0.005249341 -0.000809089 14 1 -0.000176300 -0.000353397 0.000740104 15 1 0.004924837 -0.000701035 0.000471145 16 1 -0.003652645 0.001010698 0.000528979 17 1 -0.004612866 0.005717437 0.006986317 18 1 -0.007283724 -0.007104090 -0.004781631 19 1 -0.001757691 -0.000485084 -0.001117852 20 1 0.016904990 -0.001214009 -0.037692705 21 8 0.001423401 0.003675026 -0.000774734 22 8 -0.001464201 -0.003958958 -0.000348093 23 1 0.031494016 0.002541369 -0.050072198 ------------------------------------------------------------------- Cartesian Forces: Max 0.050072198 RMS 0.017074149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034295020 RMS 0.007418779 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 --- -0.02431 -0.01599 -0.00427 0.00068 0.00353 Eigenvalues --- 0.00471 0.00704 0.00898 0.01011 0.01074 Eigenvalues --- 0.01367 0.01515 0.01657 0.01877 0.02048 Eigenvalues --- 0.02306 0.02507 0.02573 0.02919 0.03136 Eigenvalues --- 0.03198 0.03319 0.03414 0.03700 0.03879 Eigenvalues --- 0.04228 0.04781 0.05139 0.05298 0.06764 Eigenvalues --- 0.07341 0.07855 0.08834 0.10000 0.10296 Eigenvalues --- 0.11330 0.13379 0.15623 0.15795 0.17469 Eigenvalues --- 0.20965 0.25549 0.26340 0.26883 0.28341 Eigenvalues --- 0.29207 0.30895 0.31958 0.32300 0.32328 Eigenvalues --- 0.32892 0.33838 0.35282 0.35574 0.35635 Eigenvalues --- 0.37465 0.37914 0.38415 0.42141 0.52977 Eigenvalues --- 0.63909 1.16261 1.171691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 A57 D97 R7 D98 1 0.60373 0.24454 0.22318 0.18898 0.18124 R15 D96 D34 D100 A41 1 0.17588 0.17128 0.16727 -0.15986 0.14630 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00258 -0.00258 -0.05483 -0.00427 2 R2 -0.00177 0.00177 -0.00644 -0.01599 3 R3 0.00002 -0.00002 -0.01471 -0.02431 4 R4 0.00174 -0.00174 -0.00197 0.00068 5 R5 -0.13137 0.13137 0.00315 0.00353 6 R6 -0.00008 0.00008 -0.00179 0.00471 7 R7 0.13415 -0.13415 -0.00177 0.00704 8 R8 0.00490 -0.00490 0.00277 0.00898 9 R9 0.00001 -0.00001 0.00043 0.01011 10 R10 0.00004 -0.00004 0.00287 0.01074 11 R11 0.00535 -0.00535 0.00301 0.01367 12 R12 -0.00009 0.00009 -0.00206 0.01515 13 R13 -0.00036 0.00036 -0.00035 0.01657 14 R14 -0.00423 0.00423 -0.00097 0.01877 15 R15 -0.13911 0.13911 0.00678 0.02048 16 R16 0.00000 0.00000 0.00204 0.02306 17 R17 0.14634 -0.14634 -0.00274 0.02507 18 R18 0.00001 -0.00001 -0.00647 0.02573 19 R19 -0.00076 0.00076 -0.00307 0.02919 20 R20 -0.01063 0.01063 0.00171 0.03136 21 R21 0.00746 -0.00746 -0.00178 0.03198 22 R22 0.00662 -0.00662 0.00074 0.03319 23 R23 0.00002 -0.00002 -0.00467 0.03414 24 R24 0.00625 -0.00625 0.00128 0.03700 25 R25 -0.00496 0.00496 -0.00201 0.03879 26 R26 0.00001 -0.00001 0.00101 0.04228 27 R27 -0.00228 0.00228 -0.00436 0.04781 28 R28 0.16728 -0.16728 -0.00838 0.05139 29 A1 0.00324 -0.00324 0.00712 0.05298 30 A2 -0.00163 0.00163 -0.00306 0.06764 31 A3 -0.00158 0.00158 0.00607 0.07341 32 A4 -0.00202 0.00202 0.00447 0.07855 33 A5 -0.04719 0.04719 0.00019 0.08834 34 A6 0.00260 -0.00260 0.00133 0.10000 35 A7 -0.02855 0.02855 -0.00065 0.10296 36 A8 0.03616 -0.03616 -0.00138 0.11330 37 A9 -0.00153 0.00153 0.00336 0.13379 38 A10 0.03875 -0.03875 -0.00262 0.15623 39 A11 0.01704 -0.01704 0.00305 0.15795 40 A12 0.00483 -0.00483 -0.00704 0.17469 41 A13 -0.00372 0.00372 0.00208 0.20965 42 A14 -0.00059 0.00059 -0.00494 0.25549 43 A15 0.00294 -0.00294 -0.00286 0.26340 44 A16 0.00228 -0.00228 0.00668 0.26883 45 A17 -0.00005 0.00005 0.00276 0.28341 46 A18 -0.00074 0.00074 -0.00871 0.29207 47 A19 -0.00006 0.00006 0.00834 0.30895 48 A20 0.00413 -0.00413 -0.01227 0.31958 49 A21 -0.00085 0.00085 0.00617 0.32300 50 A22 -0.00150 0.00150 -0.00048 0.32328 51 A23 0.00187 -0.00187 -0.00390 0.32892 52 A24 -0.00340 0.00340 0.00349 0.33838 53 A25 -0.00123 0.00123 0.00028 0.35282 54 A26 0.03496 -0.03496 0.00998 0.35574 55 A27 -0.00562 0.00562 -0.00275 0.35635 56 A28 0.04161 -0.04161 -0.01008 0.37465 57 A29 -0.03397 0.03397 -0.00642 0.37914 58 A30 0.00167 -0.00167 0.00246 0.38415 59 A31 -0.00952 0.00952 -0.01272 0.42141 60 A32 0.00783 -0.00783 -0.01073 0.52977 61 A33 -0.01140 0.01140 -0.01759 0.63909 62 A34 -0.00343 0.00343 -0.00006 1.16261 63 A35 0.00171 -0.00171 -0.00469 1.17169 64 A36 0.00169 -0.00169 0.000001000.00000 65 A37 0.00787 -0.00787 0.000001000.00000 66 A38 0.01916 -0.01916 0.000001000.00000 67 A39 0.11775 -0.11775 0.000001000.00000 68 A40 -0.00291 0.00291 0.000001000.00000 69 A41 -0.03352 0.03352 0.000001000.00000 70 A42 0.00030 -0.00030 0.000001000.00000 71 A43 -0.00297 0.00297 0.000001000.00000 72 A44 0.00159 -0.00159 0.000001000.00000 73 A45 0.00186 -0.00186 0.000001000.00000 74 A46 0.00287 -0.00287 0.000001000.00000 75 A47 -0.01125 0.01125 0.000001000.00000 76 A48 0.00411 -0.00411 0.000001000.00000 77 A49 0.00509 -0.00509 0.000001000.00000 78 A50 0.00699 -0.00699 0.000001000.00000 79 A51 -0.01428 0.01428 0.000001000.00000 80 A52 0.12947 -0.12947 0.000001000.00000 81 A53 0.01227 -0.01227 0.000001000.00000 82 A54 0.00197 -0.00197 0.000001000.00000 83 A55 -0.02791 0.02791 0.000001000.00000 84 A56 0.03057 -0.03057 0.000001000.00000 85 A57 -0.12790 0.12790 0.000001000.00000 86 A58 -0.13966 0.13966 0.000001000.00000 87 A59 -0.07517 0.07517 0.000001000.00000 88 A60 -0.13742 0.13742 0.000001000.00000 89 D1 0.00520 -0.00520 0.000001000.00000 90 D2 -0.01258 0.01258 0.000001000.00000 91 D3 0.00343 -0.00343 0.000001000.00000 92 D4 -0.05231 0.05231 0.000001000.00000 93 D5 0.00371 -0.00371 0.000001000.00000 94 D6 -0.01407 0.01407 0.000001000.00000 95 D7 0.00194 -0.00194 0.000001000.00000 96 D8 -0.05380 0.05380 0.000001000.00000 97 D9 -0.00155 0.00155 0.000001000.00000 98 D10 -0.00007 0.00007 0.000001000.00000 99 D11 0.00005 -0.00005 0.000001000.00000 100 D12 0.00153 -0.00153 0.000001000.00000 101 D13 0.00123 -0.00123 0.000001000.00000 102 D14 0.00138 -0.00138 0.000001000.00000 103 D15 0.00177 -0.00177 0.000001000.00000 104 D16 -0.03547 0.03547 0.000001000.00000 105 D17 -0.03532 0.03532 0.000001000.00000 106 D18 -0.03493 0.03493 0.000001000.00000 107 D19 0.00029 -0.00029 0.000001000.00000 108 D20 0.00044 -0.00044 0.000001000.00000 109 D21 0.00083 -0.00083 0.000001000.00000 110 D22 -0.01889 0.01889 0.000001000.00000 111 D23 -0.01873 0.01873 0.000001000.00000 112 D24 -0.01835 0.01835 0.000001000.00000 113 D25 0.22543 -0.22543 0.000001000.00000 114 D26 0.02250 -0.02250 0.000001000.00000 115 D27 0.02832 -0.02832 0.000001000.00000 116 D28 0.22774 -0.22774 0.000001000.00000 117 D29 0.02481 -0.02481 0.000001000.00000 118 D30 0.03062 -0.03062 0.000001000.00000 119 D31 0.20661 -0.20661 0.000001000.00000 120 D32 0.00368 -0.00368 0.000001000.00000 121 D33 0.00950 -0.00950 0.000001000.00000 122 D34 0.06416 -0.06416 0.000001000.00000 123 D35 0.01285 -0.01285 0.000001000.00000 124 D36 0.01693 -0.01693 0.000001000.00000 125 D37 -0.00216 0.00216 0.000001000.00000 126 D38 -0.00151 0.00151 0.000001000.00000 127 D39 -0.00387 0.00387 0.000001000.00000 128 D40 -0.00051 0.00051 0.000001000.00000 129 D41 0.00014 -0.00014 0.000001000.00000 130 D42 -0.00222 0.00222 0.000001000.00000 131 D43 -0.00095 0.00095 0.000001000.00000 132 D44 -0.00030 0.00030 0.000001000.00000 133 D45 -0.00266 0.00266 0.000001000.00000 134 D46 0.00601 -0.00601 0.000001000.00000 135 D47 0.02818 -0.02818 0.000001000.00000 136 D48 0.00388 -0.00388 0.000001000.00000 137 D49 0.00774 -0.00774 0.000001000.00000 138 D50 0.00191 -0.00191 0.000001000.00000 139 D51 0.02408 -0.02408 0.000001000.00000 140 D52 -0.00021 0.00021 0.000001000.00000 141 D53 0.00364 -0.00364 0.000001000.00000 142 D54 0.00610 -0.00610 0.000001000.00000 143 D55 0.02827 -0.02827 0.000001000.00000 144 D56 0.00397 -0.00397 0.000001000.00000 145 D57 0.00783 -0.00783 0.000001000.00000 146 D58 -0.00795 0.00795 0.000001000.00000 147 D59 -0.00842 0.00842 0.000001000.00000 148 D60 -0.00530 0.00530 0.000001000.00000 149 D61 -0.00218 0.00218 0.000001000.00000 150 D62 -0.00355 0.00355 0.000001000.00000 151 D63 0.02215 -0.02215 0.000001000.00000 152 D64 0.02078 -0.02078 0.000001000.00000 153 D65 0.00465 -0.00465 0.000001000.00000 154 D66 0.00328 -0.00328 0.000001000.00000 155 D67 0.07018 -0.07018 0.000001000.00000 156 D68 0.06881 -0.06881 0.000001000.00000 157 D69 -0.01305 0.01305 0.000001000.00000 158 D70 -0.20278 0.20278 0.000001000.00000 159 D71 -0.04033 0.04033 0.000001000.00000 160 D72 -0.01780 0.01780 0.000001000.00000 161 D73 -0.20752 0.20752 0.000001000.00000 162 D74 -0.04508 0.04508 0.000001000.00000 163 D75 0.00136 -0.00136 0.000001000.00000 164 D76 -0.18836 0.18836 0.000001000.00000 165 D77 -0.02591 0.02591 0.000001000.00000 166 D78 -0.02296 0.02296 0.000001000.00000 167 D79 0.00537 -0.00537 0.000001000.00000 168 D80 -0.08331 0.08331 0.000001000.00000 169 D81 -0.05498 0.05498 0.000001000.00000 170 D82 -0.02563 0.02563 0.000001000.00000 171 D83 0.00270 -0.00270 0.000001000.00000 172 D84 -0.21383 0.21383 0.000001000.00000 173 D85 -0.20727 0.20727 0.000001000.00000 174 D86 -0.01098 0.01098 0.000001000.00000 175 D87 -0.00443 0.00443 0.000001000.00000 176 D88 -0.00023 0.00023 0.000001000.00000 177 D89 0.00633 -0.00633 0.000001000.00000 178 D90 -0.00905 0.00905 0.000001000.00000 179 D91 0.11600 -0.11600 0.000001000.00000 180 D92 0.14158 -0.14158 0.000001000.00000 181 D93 -0.10812 0.10812 0.000001000.00000 182 D94 0.01693 -0.01693 0.000001000.00000 183 D95 0.04251 -0.04251 0.000001000.00000 184 D96 -0.14860 0.14860 0.000001000.00000 185 D97 -0.02354 0.02354 0.000001000.00000 186 D98 0.00203 -0.00203 0.000001000.00000 187 D99 0.05360 -0.05360 0.000001000.00000 188 D100 0.07477 -0.07477 0.000001000.00000 189 D101 0.00121 -0.00121 0.000001000.00000 190 D102 -0.00411 0.00411 0.000001000.00000 191 D103 0.00858 -0.00858 0.000001000.00000 192 D104 -0.00405 0.00405 0.000001000.00000 193 D105 0.17159 -0.17159 0.000001000.00000 194 D106 -0.01640 0.01640 0.000001000.00000 195 D107 -0.02300 0.02300 0.000001000.00000 196 D108 0.18800 -0.18800 0.000001000.00000 197 D109 0.00001 -0.00001 0.000001000.00000 198 D110 -0.00659 0.00659 0.000001000.00000 199 D111 -0.06155 0.06155 0.000001000.00000 200 D112 -0.29676 0.29676 0.000001000.00000 201 D113 -0.05986 0.05986 0.000001000.00000 202 D114 -0.29507 0.29507 0.000001000.00000 203 D115 -0.00503 0.00503 0.000001000.00000 204 D116 0.24854 -0.24854 0.000001000.00000 RFO step: Lambda0=5.273413552D-02 Lambda=-3.39841442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02619864 RMS(Int)= 0.00114437 Iteration 2 RMS(Cart)= 0.00078023 RMS(Int)= 0.00064646 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00064646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85601 -0.03430 0.00000 -0.00849 -0.00847 2.84754 R2 2.56435 -0.01986 0.00000 -0.00862 -0.00891 2.55544 R3 2.06708 -0.00045 0.00000 0.00020 0.00020 2.06728 R4 2.89814 -0.00475 0.00000 0.00043 0.00092 2.89905 R5 3.55776 -0.02796 0.00000 -0.05649 -0.05629 3.50147 R6 2.11116 -0.00553 0.00000 -0.00080 -0.00080 2.11036 R7 3.32943 0.00261 0.00000 -0.08310 -0.08295 3.24648 R8 2.90160 -0.00542 0.00000 -0.00372 -0.00349 2.89811 R9 2.11534 0.00052 0.00000 -0.00018 -0.00018 2.11516 R10 2.11600 0.00123 0.00000 0.00103 0.00103 2.11703 R11 2.99945 -0.01586 0.00000 0.00425 0.00122 3.00067 R12 2.11317 -0.00166 0.00000 -0.00226 -0.00226 2.11091 R13 2.13300 0.00589 0.00000 0.00781 0.00610 2.13911 R14 2.84014 -0.02992 0.00000 0.00249 0.00224 2.84237 R15 3.48472 -0.02686 0.00000 -0.14725 -0.14727 3.33744 R16 2.11291 -0.00717 0.00000 0.00083 0.00083 2.11373 R17 3.19707 -0.00762 0.00000 -0.15057 -0.14838 3.04869 R18 2.06698 -0.00076 0.00000 0.00010 0.00010 2.06708 R19 2.85029 -0.01281 0.00000 -0.00613 -0.00594 2.84435 R20 2.83593 -0.01361 0.00000 0.02116 0.02154 2.85748 R21 2.08235 0.01829 0.00000 0.01574 0.01582 2.09817 R22 2.68373 -0.01974 0.00000 -0.01051 -0.01073 2.67300 R23 2.30544 -0.00304 0.00000 0.00050 0.00050 2.30593 R24 2.66931 -0.01284 0.00000 -0.00899 -0.00933 2.65998 R25 2.82206 -0.01109 0.00000 0.00062 0.00061 2.82267 R26 2.30516 -0.00313 0.00000 0.00027 0.00027 2.30544 R27 2.04125 0.02279 0.00000 0.02377 0.02233 2.06358 R28 3.56157 -0.00965 0.00000 -0.13822 -0.13619 3.42537 A1 2.01072 0.00394 0.00000 -0.00483 -0.00493 2.00579 A2 2.08071 -0.00254 0.00000 0.00168 0.00175 2.08246 A3 2.19155 -0.00139 0.00000 0.00315 0.00318 2.19474 A4 1.87007 -0.00004 0.00000 0.00425 0.00444 1.87451 A5 2.00214 -0.01044 0.00000 -0.00399 -0.00450 1.99764 A6 2.01033 0.00084 0.00000 -0.00598 -0.00596 2.00437 A7 2.57423 -0.00207 0.00000 0.00703 0.00662 2.58085 A8 1.79197 0.00671 0.00000 -0.00481 -0.00437 1.78760 A9 1.90220 0.00446 0.00000 0.01161 0.01162 1.91382 A10 1.37586 0.00055 0.00000 -0.02211 -0.02201 1.35384 A11 1.87283 -0.00012 0.00000 0.00010 -0.00005 1.87278 A12 1.59747 -0.00092 0.00000 0.00516 0.00532 1.60278 A13 1.94372 -0.00271 0.00000 -0.00497 -0.00535 1.93837 A14 1.88324 -0.00087 0.00000 0.00247 0.00282 1.88606 A15 1.91784 0.00402 0.00000 0.00359 0.00345 1.92129 A16 1.92506 0.00086 0.00000 0.00565 0.00557 1.93063 A17 1.91246 0.00020 0.00000 -0.00293 -0.00261 1.90985 A18 1.88028 -0.00146 0.00000 -0.00364 -0.00371 1.87657 A19 1.90406 -0.00009 0.00000 -0.00091 -0.00084 1.90322 A20 1.93066 -0.00027 0.00000 -0.00024 -0.00025 1.93042 A21 1.86147 -0.00160 0.00000 -0.01333 -0.01216 1.84932 A22 1.90129 -0.00222 0.00000 0.00138 0.00159 1.90289 A23 1.99187 0.00396 0.00000 0.00322 0.00150 1.99338 A24 1.87424 0.00021 0.00000 0.00973 0.00996 1.88420 A25 1.86736 0.00005 0.00000 -0.00516 -0.00395 1.86341 A26 1.76924 0.00696 0.00000 0.00266 0.00369 1.77293 A27 1.91937 0.00213 0.00000 0.00405 0.00359 1.92296 A28 1.34054 0.00018 0.00000 -0.02936 -0.02971 1.31083 A29 2.00136 -0.01303 0.00000 0.00790 0.00697 2.00833 A30 1.97456 0.00414 0.00000 -0.01330 -0.01378 1.96078 A31 2.56409 -0.00196 0.00000 0.03207 0.03147 2.59556 A32 1.91900 0.00051 0.00000 0.00538 0.00514 1.92414 A33 1.66240 -0.00363 0.00000 0.00098 0.00097 1.66337 A34 1.99150 0.00627 0.00000 0.00213 0.00177 1.99327 A35 2.20135 -0.00315 0.00000 -0.00005 0.00013 2.20148 A36 2.09006 -0.00310 0.00000 -0.00204 -0.00188 2.08818 A37 2.64313 -0.00215 0.00000 -0.00443 -0.00591 2.63722 A38 1.82700 0.00054 0.00000 -0.00815 -0.00845 1.81855 A39 1.16061 0.01071 0.00000 -0.01958 -0.01964 1.14097 A40 1.79839 0.00300 0.00000 0.00096 0.00035 1.79875 A41 1.66080 -0.00625 0.00000 -0.01436 -0.01436 1.64644 A42 2.02175 -0.00266 0.00000 -0.01401 -0.01444 2.00731 A43 1.92266 0.00034 0.00000 0.00294 0.00337 1.92603 A44 2.33145 0.00186 0.00000 -0.00019 -0.00040 2.33105 A45 2.02557 -0.00203 0.00000 -0.00262 -0.00283 2.02274 A46 1.92367 -0.00113 0.00000 0.00083 0.00070 1.92438 A47 1.87157 0.00362 0.00000 0.00832 0.00836 1.87994 A48 2.04715 -0.00450 0.00000 -0.00425 -0.00431 2.04284 A49 2.35417 0.00104 0.00000 -0.00248 -0.00254 2.35163 A50 1.92233 0.00238 0.00000 0.01526 0.01516 1.93749 A51 2.46300 0.00421 0.00000 -0.00317 -0.00473 2.45827 A52 1.12853 0.00517 0.00000 -0.01710 -0.01672 1.11182 A53 1.89730 -0.00629 0.00000 -0.01386 -0.01364 1.88366 A54 2.03408 0.00222 0.00000 -0.00357 -0.00364 2.03043 A55 1.68168 0.00260 0.00000 -0.01629 -0.01714 1.66454 A56 1.41259 -0.00421 0.00000 -0.02789 -0.02803 1.38456 A57 1.37014 -0.01958 0.00000 0.00278 0.00252 1.37266 A58 1.39795 -0.01647 0.00000 -0.01867 -0.02024 1.37772 A59 1.38846 0.00265 0.00000 0.07661 0.07763 1.46608 A60 2.48755 -0.01029 0.00000 0.02848 0.02734 2.51489 D1 1.00356 -0.00212 0.00000 0.00353 0.00353 1.00710 D2 -0.97301 -0.00473 0.00000 0.00885 0.00847 -0.96454 D3 3.12279 0.00412 0.00000 0.01768 0.01784 3.14063 D4 -0.67439 -0.00212 0.00000 0.03579 0.03572 -0.63867 D5 -2.11768 -0.00208 0.00000 0.00331 0.00312 -2.11456 D6 2.18893 -0.00469 0.00000 0.00863 0.00806 2.19699 D7 0.00155 0.00416 0.00000 0.01746 0.01742 0.01897 D8 2.48755 -0.00208 0.00000 0.03557 0.03531 2.52286 D9 0.00267 -0.00021 0.00000 0.00522 0.00427 0.00694 D10 -3.11336 -0.00070 0.00000 0.00357 0.00312 -3.11024 D11 3.12243 -0.00026 0.00000 0.00542 0.00468 3.12711 D12 0.00640 -0.00075 0.00000 0.00377 0.00353 0.00993 D13 -0.94648 0.00431 0.00000 -0.00545 -0.00510 -0.95158 D14 1.16863 0.00315 0.00000 0.00009 0.00034 1.16896 D15 -3.06893 0.00311 0.00000 -0.00089 -0.00059 -3.06952 D16 1.16864 -0.00426 0.00000 -0.01048 -0.01040 1.15823 D17 -2.99944 -0.00543 0.00000 -0.00493 -0.00497 -3.00441 D18 -0.95381 -0.00546 0.00000 -0.00591 -0.00589 -0.95971 D19 -3.13245 0.00055 0.00000 -0.00805 -0.00795 -3.14040 D20 -1.01734 -0.00062 0.00000 -0.00250 -0.00252 -1.01986 D21 1.02829 -0.00065 0.00000 -0.00348 -0.00344 1.02484 D22 1.61914 0.00228 0.00000 -0.00338 -0.00320 1.61595 D23 -2.54893 0.00112 0.00000 0.00217 0.00224 -2.54670 D24 -0.50331 0.00108 0.00000 0.00119 0.00131 -0.50199 D25 -2.48596 0.01461 0.00000 -0.09821 -0.09758 -2.58354 D26 0.90457 0.00225 0.00000 -0.00059 -0.00010 0.90447 D27 2.86232 0.00027 0.00000 -0.01505 -0.01473 2.84759 D28 1.77512 0.01543 0.00000 -0.09843 -0.09809 1.67703 D29 -1.11754 0.00307 0.00000 -0.00081 -0.00061 -1.11815 D30 0.84021 0.00109 0.00000 -0.01528 -0.01524 0.82498 D31 -0.22842 0.00749 0.00000 -0.10931 -0.10910 -0.33752 D32 -3.12107 -0.00487 0.00000 -0.01169 -0.01162 -3.13270 D33 -1.16333 -0.00685 0.00000 -0.02615 -0.02625 -1.18958 D34 -0.48471 -0.00033 0.00000 -0.03442 -0.03428 -0.51899 D35 -2.30753 -0.00071 0.00000 -0.00909 -0.00906 -2.31658 D36 2.07226 -0.00542 0.00000 -0.02078 -0.02075 2.05151 D37 -0.00308 0.00022 0.00000 -0.00203 -0.00227 -0.00535 D38 2.08803 -0.00273 0.00000 -0.00105 -0.00098 2.08705 D39 -2.16229 -0.00353 0.00000 0.00280 0.00381 -2.15848 D40 -2.09359 0.00251 0.00000 -0.00565 -0.00600 -2.09959 D41 -0.00247 -0.00045 0.00000 -0.00466 -0.00472 -0.00719 D42 2.03039 -0.00125 0.00000 -0.00081 0.00007 2.03046 D43 2.12249 0.00365 0.00000 -0.00279 -0.00320 2.11928 D44 -2.06958 0.00069 0.00000 -0.00181 -0.00192 -2.07150 D45 -0.03672 -0.00011 0.00000 0.00204 0.00287 -0.03385 D46 0.96193 -0.00657 0.00000 0.00222 0.00238 0.96431 D47 -1.14013 0.00477 0.00000 -0.00578 -0.00556 -1.14569 D48 3.11288 -0.00019 0.00000 -0.01489 -0.01478 3.09810 D49 -1.58473 -0.00456 0.00000 -0.02532 -0.02539 -1.61013 D50 -1.14724 -0.00484 0.00000 0.00223 0.00222 -1.14502 D51 3.03389 0.00650 0.00000 -0.00578 -0.00572 3.02817 D52 1.00371 0.00154 0.00000 -0.01488 -0.01494 0.98878 D53 2.58928 -0.00283 0.00000 -0.02532 -0.02555 2.56373 D54 3.04179 -0.00611 0.00000 -0.01329 -0.01268 3.02911 D55 0.93972 0.00523 0.00000 -0.02129 -0.02062 0.91911 D56 -1.09045 0.00027 0.00000 -0.03040 -0.02984 -1.12029 D57 0.49512 -0.00410 0.00000 -0.04084 -0.04045 0.45467 D58 1.66979 0.00423 0.00000 0.03157 0.03092 1.70071 D59 -0.43400 0.00304 0.00000 0.04002 0.03946 -0.39454 D60 -2.54328 0.00319 0.00000 0.02934 0.02933 -2.51395 D61 -0.99959 0.00101 0.00000 -0.00639 -0.00605 -1.00564 D62 2.11823 0.00145 0.00000 -0.00483 -0.00495 2.11327 D63 0.94720 0.00283 0.00000 -0.00231 -0.00045 0.94675 D64 -2.21817 0.00328 0.00000 -0.00075 0.00064 -2.21753 D65 -3.11599 -0.00424 0.00000 0.00030 0.00051 -3.11548 D66 0.00183 -0.00380 0.00000 0.00186 0.00160 0.00343 D67 0.60304 0.00072 0.00000 -0.05778 -0.05907 0.54397 D68 -2.56233 0.00117 0.00000 -0.05622 -0.05797 -2.62031 D69 1.11953 -0.00110 0.00000 0.00413 0.00423 1.12377 D70 -1.97976 -0.01240 0.00000 0.07164 0.07210 -1.90766 D71 -0.81202 -0.00383 0.00000 0.01741 0.01778 -0.79424 D72 -0.88514 0.00033 0.00000 0.00521 0.00363 -0.88151 D73 2.29875 -0.01097 0.00000 0.07272 0.07149 2.37025 D74 -2.81669 -0.00239 0.00000 0.01849 0.01717 -2.79952 D75 -3.13321 0.00504 0.00000 0.01225 0.01232 -3.12089 D76 0.05068 -0.00626 0.00000 0.07976 0.08019 0.13087 D77 1.21843 0.00231 0.00000 0.02553 0.02586 1.24429 D78 2.32221 -0.00234 0.00000 0.01087 0.01109 2.33330 D79 -0.26725 0.00120 0.00000 0.01334 0.01301 -0.25424 D80 0.56019 -0.00259 0.00000 0.06303 0.06481 0.62500 D81 -2.02927 0.00095 0.00000 0.06550 0.06673 -1.96253 D82 -2.05307 0.00063 0.00000 0.01437 0.01427 -2.03879 D83 1.64066 0.00417 0.00000 0.01684 0.01619 1.65685 D84 -2.89080 -0.01320 0.00000 0.09942 0.09924 -2.79156 D85 0.15455 -0.01117 0.00000 0.10114 0.10104 0.25559 D86 0.00364 -0.00107 0.00000 0.00194 0.00170 0.00534 D87 3.04899 0.00096 0.00000 0.00366 0.00350 3.05249 D88 -2.05654 0.00299 0.00000 0.02090 0.02114 -2.03540 D89 0.98881 0.00502 0.00000 0.02263 0.02294 1.01175 D90 -0.01335 0.00001 0.00000 -0.00234 -0.00202 -0.01537 D91 3.10022 0.00770 0.00000 -0.04703 -0.04701 3.05320 D92 1.22500 0.00733 0.00000 -0.01645 -0.01588 1.20911 D93 -3.03374 -0.00535 0.00000 0.04545 0.04602 -2.98772 D94 0.07983 0.00234 0.00000 0.00076 0.00103 0.08086 D95 -1.79540 0.00197 0.00000 0.03134 0.03216 -1.76323 D96 -1.24660 -0.01189 0.00000 0.02447 0.02475 -1.22185 D97 1.86697 -0.00421 0.00000 -0.02023 -0.02024 1.84672 D98 -0.00826 -0.00457 0.00000 0.01036 0.01089 0.00263 D99 -2.74509 0.00585 0.00000 -0.02284 -0.02313 -2.76822 D100 1.66741 0.00644 0.00000 -0.01284 -0.01270 1.65471 D101 -0.09139 -0.00088 0.00000 -0.00485 -0.00475 -0.09613 D102 3.12777 -0.00273 0.00000 -0.00632 -0.00627 3.12149 D103 0.13992 0.00282 0.00000 0.00637 0.00647 0.14639 D104 -3.13249 0.00393 0.00000 0.01624 0.01627 -3.11622 D105 2.96284 0.00824 0.00000 -0.07037 -0.07030 2.89255 D106 -0.13683 -0.00308 0.00000 -0.00388 -0.00414 -0.14097 D107 1.97198 -0.00152 0.00000 -0.01993 -0.02002 1.95196 D108 -0.01441 0.00739 0.00000 -0.08285 -0.08269 -0.09710 D109 -3.11408 -0.00393 0.00000 -0.01637 -0.01653 -3.13061 D110 -1.00527 -0.00237 0.00000 -0.03242 -0.03241 -1.03768 D111 -1.76128 -0.00412 0.00000 -0.01228 -0.01253 -1.77381 D112 -0.74943 -0.01561 0.00000 0.07611 0.07784 -0.67159 D113 2.52167 0.00091 0.00000 0.01500 0.01466 2.53634 D114 -2.74966 -0.01058 0.00000 0.10339 0.10503 -2.64463 D115 0.37484 -0.00461 0.00000 -0.02101 -0.02052 0.35432 D116 -0.63974 0.01237 0.00000 -0.08197 -0.08276 -0.72250 Item Value Threshold Converged? Maximum Force 0.034295 0.000450 NO RMS Force 0.007419 0.000300 NO Maximum Displacement 0.128763 0.001800 NO RMS Displacement 0.026523 0.001200 NO Predicted change in Energy= 4.523935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769226 -0.656852 1.205884 2 6 0 1.164219 -1.326632 -0.084845 3 6 0 2.554808 -0.803138 -0.466575 4 6 0 2.570078 0.729316 -0.524179 5 6 0 1.121067 1.275537 -0.172909 6 6 0 0.750780 0.694660 1.164194 7 6 0 0.138516 -0.837171 -1.548262 8 6 0 -0.502202 -1.152747 -2.873182 9 8 0 -0.803284 0.040415 -3.570676 10 6 0 -0.528394 1.159845 -2.762806 11 6 0 0.175071 0.674462 -1.537793 12 1 0 0.545241 -1.272378 2.082071 13 1 0 1.179942 -2.442689 -0.048616 14 1 0 3.286813 -1.176277 0.293524 15 1 0 2.861635 -1.216480 -1.461581 16 1 0 3.303131 1.143020 0.210171 17 1 0 2.928099 0.998117 -1.563851 18 1 0 1.121790 2.394049 -0.165149 19 1 0 0.518912 1.362647 1.998787 20 1 0 1.101525 -1.328271 -1.801665 21 8 0 -0.724068 -2.191553 -3.473734 22 8 0 -0.770553 2.258092 -3.235643 23 1 0 1.133841 1.137547 -1.780242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506853 0.000000 3 C 2.450881 1.534112 0.000000 4 C 2.856160 2.529107 1.533613 0.000000 5 C 2.399790 2.604017 2.542192 1.587886 0.000000 6 C 1.352281 2.411775 2.856103 2.482268 1.504120 7 C 2.831189 1.852897 2.647579 3.068407 2.705649 8 C 4.301304 3.253001 3.906315 4.301033 3.977819 9 O 5.076858 4.229764 4.650140 4.597314 4.095543 10 C 4.553537 4.027279 4.316493 3.846730 3.072730 11 C 3.106956 2.663428 2.998993 2.601246 1.766099 12 H 1.093958 2.254241 3.279350 3.859959 3.450852 13 H 2.220737 1.116755 2.180154 3.495748 3.720769 14 H 2.727718 2.161290 1.119292 2.194000 3.304453 15 H 3.436091 2.188322 1.120282 2.179415 3.301575 16 H 3.263687 3.280421 2.192146 1.117044 2.219395 17 H 3.882149 3.271572 2.141933 1.131967 2.297181 18 H 3.363336 3.721790 3.516590 2.235571 1.118539 19 H 2.183971 3.462683 3.861801 3.312666 2.255315 20 H 3.099447 1.717964 2.042122 2.832364 3.071326 21 O 5.146267 3.974705 4.660658 5.299316 5.130369 22 O 5.531272 5.149866 5.300650 4.566071 3.731485 23 H 3.502821 2.991233 2.740644 1.951185 1.613296 6 7 8 9 10 6 C 0.000000 7 C 3.174712 0.000000 8 C 4.613381 1.505164 0.000000 9 O 5.026146 2.397353 1.414491 0.000000 10 C 4.156201 2.430628 2.315373 1.407601 0.000000 11 C 2.762713 1.512111 2.362342 2.343461 1.493692 12 H 2.180363 3.678878 5.066160 5.957809 5.526411 13 H 3.390877 2.431295 3.531534 4.743827 4.823223 14 H 3.269547 3.663188 4.938139 5.756846 5.417972 15 H 3.873353 2.750776 3.648572 4.411314 4.339631 16 H 2.761464 4.126504 5.409083 5.689744 4.849686 17 H 3.503574 3.339206 4.255294 4.343703 3.662102 18 H 2.189229 3.649741 4.748743 4.565426 3.315748 19 H 1.093853 4.191117 5.577272 5.874982 4.879625 20 H 3.607159 1.110306 1.936724 2.937856 3.125883 21 O 5.658249 2.507159 1.220248 2.235477 3.431556 22 O 4.910941 3.640647 3.440525 2.243080 1.219985 23 H 3.002098 2.223510 3.019371 2.856887 1.931049 11 12 13 14 15 11 C 0.000000 12 H 4.126817 0.000000 13 H 3.597783 2.512429 0.000000 14 H 4.057326 3.274806 2.481887 0.000000 15 H 3.286198 4.233943 2.515581 1.806319 0.000000 16 H 3.613819 4.116323 4.175190 2.320852 2.925221 17 H 2.772110 4.911812 4.146218 2.882101 2.217952 18 H 2.395288 4.338789 4.838491 4.200588 4.212329 19 H 3.619284 2.636472 4.371431 4.124965 4.910641 20 H 2.222361 3.923771 2.078763 3.031238 1.796146 21 O 3.573565 5.772607 3.926800 5.595551 4.225730 22 O 2.506947 6.517177 6.004907 6.380606 5.330359 23 H 1.092002 4.590386 3.977278 3.780156 2.937390 16 17 18 19 20 16 H 0.000000 17 H 1.819011 0.000000 18 H 2.542477 2.677265 0.000000 19 H 3.316513 4.316185 2.471815 0.000000 20 H 3.873220 2.967323 4.066235 4.692964 0.000000 21 O 6.396005 5.211523 5.948250 6.642728 2.621805 22 O 5.450864 4.249994 3.609346 5.464778 4.292199 23 H 2.944078 1.812630 2.046331 3.835345 2.466123 21 22 23 21 O 0.000000 22 O 4.456253 0.000000 23 H 4.171648 2.645851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332274 -0.591951 -1.181694 2 6 0 -1.446712 -1.305365 -0.193045 3 6 0 -1.855767 -0.838176 1.209776 4 6 0 -1.810922 0.691079 1.316240 5 6 0 -1.342351 1.293927 -0.076023 6 6 0 -2.283604 0.758031 -1.119687 7 6 0 0.338956 -0.816942 -0.270903 8 6 0 1.801565 -1.142483 -0.128362 9 8 0 2.555960 0.043059 0.033386 10 6 0 1.727715 1.171664 -0.113591 11 6 0 0.314702 0.692427 -0.183161 12 1 0 -2.959534 -1.178428 -1.859436 13 1 0 -1.488692 -2.420131 -0.244785 14 1 0 -2.888806 -1.217368 1.414374 15 1 0 -1.174062 -1.285321 1.978133 16 1 0 -2.820597 1.097408 1.567718 17 1 0 -1.116553 0.922705 2.179692 18 1 0 -1.346403 2.411648 -0.033443 19 1 0 -2.868033 1.453241 -1.729310 20 1 0 0.044150 -1.346045 0.659643 21 8 0 2.425977 -2.187346 -0.042477 22 8 0 2.259983 2.265777 -0.024308 23 1 0 0.015326 1.117101 0.777305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3057772 0.6785992 0.5344214 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 457.8548897537 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000646 -0.003874 0.001317 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108815750071 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005029022 0.002864862 -0.028074934 2 6 -0.028443112 -0.001890919 0.025267640 3 6 -0.006332787 0.011438473 0.003939148 4 6 -0.016260912 -0.010224460 0.007583443 5 6 -0.011671819 -0.007758747 0.015651278 6 6 -0.001189162 -0.010227000 -0.028346812 7 6 0.056219321 0.031619107 0.007751392 8 6 -0.034360390 -0.003438217 0.025046696 9 8 0.003281785 -0.004137919 0.011996102 10 6 -0.022033676 -0.007155661 0.022179788 11 6 0.044813765 -0.005836981 0.035791190 12 1 -0.001474934 -0.000322767 -0.001052316 13 1 -0.008955668 0.004335104 -0.000260398 14 1 -0.000283371 -0.000014163 0.000965632 15 1 0.005631545 -0.001067750 0.000634618 16 1 -0.002979808 0.001429008 0.000294383 17 1 -0.003094554 0.006622274 0.008816711 18 1 -0.005567893 -0.005262101 -0.003298846 19 1 -0.001581541 -0.000291140 -0.000971114 20 1 0.012846254 0.000044814 -0.041698170 21 8 0.001471305 0.002385220 -0.000845147 22 8 -0.000992785 -0.002485809 -0.000664798 23 1 0.025987460 -0.000625227 -0.060705486 ------------------------------------------------------------------- Cartesian Forces: Max 0.060705486 RMS 0.017624702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029539006 RMS 0.006877277 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 --- -0.02323 -0.01072 -0.00769 0.00066 0.00352 Eigenvalues --- 0.00471 0.00698 0.00912 0.01020 0.01075 Eigenvalues --- 0.01364 0.01511 0.01657 0.01875 0.02051 Eigenvalues --- 0.02307 0.02504 0.02606 0.02909 0.03132 Eigenvalues --- 0.03209 0.03319 0.03418 0.03697 0.03888 Eigenvalues --- 0.04226 0.04783 0.05131 0.05274 0.06764 Eigenvalues --- 0.07338 0.07853 0.08807 0.09999 0.10296 Eigenvalues --- 0.11296 0.13334 0.15517 0.15770 0.17496 Eigenvalues --- 0.20872 0.25544 0.26292 0.26858 0.28338 Eigenvalues --- 0.29209 0.30890 0.31938 0.32298 0.32322 Eigenvalues --- 0.32883 0.33834 0.35277 0.35572 0.35641 Eigenvalues --- 0.37457 0.37911 0.38397 0.42157 0.52973 Eigenvalues --- 0.63920 1.16260 1.171671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 A57 D97 D98 D34 1 0.59098 0.24540 0.22260 0.22078 0.17628 D96 R7 D100 A41 A39 1 0.17376 0.17257 -0.16946 0.14588 -0.14475 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00181 -0.00181 -0.05958 -0.00769 2 R2 -0.00196 0.00196 -0.00700 -0.01072 3 R3 0.00004 -0.00004 -0.01171 -0.02323 4 R4 0.00091 -0.00091 -0.00207 0.00066 5 R5 -0.14215 0.14215 0.00317 0.00352 6 R6 -0.00019 0.00019 -0.00207 0.00471 7 R7 0.13183 -0.13183 -0.00177 0.00698 8 R8 0.00371 -0.00371 0.00244 0.00912 9 R9 0.00000 0.00000 0.00098 0.01020 10 R10 0.00015 -0.00015 -0.00267 0.01075 11 R11 0.01158 -0.01158 0.00326 0.01364 12 R12 -0.00031 0.00031 -0.00191 0.01511 13 R13 0.00335 -0.00335 -0.00050 0.01657 14 R14 -0.00359 0.00359 -0.00114 0.01875 15 R15 -0.15836 0.15836 0.00631 0.02051 16 R16 0.00006 -0.00006 0.00131 0.02307 17 R17 0.13368 -0.13368 -0.00196 0.02504 18 R18 0.00003 -0.00003 -0.00639 0.02606 19 R19 -0.00096 0.00096 -0.00229 0.02909 20 R20 -0.00908 0.00908 0.00166 0.03132 21 R21 0.00781 -0.00781 -0.00142 0.03209 22 R22 0.00632 -0.00632 0.00075 0.03319 23 R23 0.00007 -0.00007 -0.00414 0.03418 24 R24 0.00540 -0.00540 0.00125 0.03697 25 R25 -0.00553 0.00553 -0.00101 0.03888 26 R26 0.00003 -0.00003 0.00124 0.04226 27 R27 0.00010 -0.00010 -0.00332 0.04783 28 R28 0.15577 -0.15577 -0.00627 0.05131 29 A1 0.00271 -0.00271 0.00704 0.05274 30 A2 -0.00144 0.00144 -0.00203 0.06764 31 A3 -0.00125 0.00125 0.00432 0.07338 32 A4 -0.00152 0.00152 0.00384 0.07853 33 A5 -0.04867 0.04867 0.00023 0.08807 34 A6 0.00306 -0.00306 0.00124 0.09999 35 A7 -0.02720 0.02720 -0.00049 0.10296 36 A8 0.03624 -0.03624 -0.00096 0.11296 37 A9 -0.00205 0.00205 -0.00224 0.13334 38 A10 0.03612 -0.03612 -0.00263 0.15517 39 A11 0.01742 -0.01742 0.00207 0.15770 40 A12 0.00454 -0.00454 -0.00494 0.17496 41 A13 -0.00288 0.00288 0.00146 0.20872 42 A14 -0.00132 0.00132 -0.00427 0.25544 43 A15 0.00348 -0.00348 -0.00195 0.26292 44 A16 0.00300 -0.00300 0.00556 0.26858 45 A17 -0.00129 0.00129 0.00188 0.28338 46 A18 -0.00087 0.00087 -0.00874 0.29209 47 A19 -0.00129 0.00129 0.00799 0.30890 48 A20 0.00440 -0.00440 -0.01120 0.31938 49 A21 -0.00522 0.00522 0.00567 0.32298 50 A22 -0.00158 0.00158 -0.00097 0.32322 51 A23 0.00687 -0.00687 -0.00249 0.32883 52 A24 -0.00305 0.00305 0.00337 0.33834 53 A25 -0.00271 0.00271 -0.00006 0.35277 54 A26 0.03535 -0.03535 0.00847 0.35572 55 A27 -0.00561 0.00561 -0.00287 0.35641 56 A28 0.03982 -0.03982 -0.00906 0.37457 57 A29 -0.03454 0.03454 -0.00565 0.37911 58 A30 0.00132 -0.00132 0.00131 0.38397 59 A31 -0.00362 0.00362 -0.01030 0.42157 60 A32 0.00940 -0.00940 -0.00944 0.52973 61 A33 -0.01336 0.01336 -0.01450 0.63920 62 A34 -0.00299 0.00299 0.00003 1.16260 63 A35 0.00157 -0.00157 -0.00348 1.17167 64 A36 0.00140 -0.00140 0.000001000.00000 65 A37 0.01710 -0.01710 0.000001000.00000 66 A38 0.01943 -0.01943 0.000001000.00000 67 A39 0.11926 -0.11926 0.000001000.00000 68 A40 -0.00411 0.00411 0.000001000.00000 69 A41 -0.03670 0.03670 0.000001000.00000 70 A42 0.00058 -0.00058 0.000001000.00000 71 A43 -0.00231 0.00231 0.000001000.00000 72 A44 0.00132 -0.00132 0.000001000.00000 73 A45 0.00122 -0.00122 0.000001000.00000 74 A46 0.00300 -0.00300 0.000001000.00000 75 A47 -0.01160 0.01160 0.000001000.00000 76 A48 0.00418 -0.00418 0.000001000.00000 77 A49 0.00536 -0.00536 0.000001000.00000 78 A50 0.00988 -0.00988 0.000001000.00000 79 A51 -0.00996 0.00996 0.000001000.00000 80 A52 0.12815 -0.12815 0.000001000.00000 81 A53 0.01265 -0.01265 0.000001000.00000 82 A54 0.00202 -0.00202 0.000001000.00000 83 A55 -0.03112 0.03112 0.000001000.00000 84 A56 0.02850 -0.02850 0.000001000.00000 85 A57 -0.13217 0.13217 0.000001000.00000 86 A58 -0.14305 0.14305 0.000001000.00000 87 A59 -0.07195 0.07195 0.000001000.00000 88 A60 -0.12899 0.12899 0.000001000.00000 89 D1 0.00532 -0.00532 0.000001000.00000 90 D2 -0.01204 0.01204 0.000001000.00000 91 D3 0.00358 -0.00358 0.000001000.00000 92 D4 -0.05012 0.05012 0.000001000.00000 93 D5 0.00434 -0.00434 0.000001000.00000 94 D6 -0.01302 0.01302 0.000001000.00000 95 D7 0.00260 -0.00260 0.000001000.00000 96 D8 -0.05110 0.05110 0.000001000.00000 97 D9 0.00028 -0.00028 0.000001000.00000 98 D10 0.00104 -0.00104 0.000001000.00000 99 D11 0.00134 -0.00134 0.000001000.00000 100 D12 0.00209 -0.00209 0.000001000.00000 101 D13 0.00011 -0.00011 0.000001000.00000 102 D14 0.00118 -0.00118 0.000001000.00000 103 D15 0.00130 -0.00130 0.000001000.00000 104 D16 -0.03795 0.03795 0.000001000.00000 105 D17 -0.03688 0.03688 0.000001000.00000 106 D18 -0.03676 0.03676 0.000001000.00000 107 D19 -0.00138 0.00138 0.000001000.00000 108 D20 -0.00031 0.00031 0.000001000.00000 109 D21 -0.00018 0.00018 0.000001000.00000 110 D22 -0.02007 0.02007 0.000001000.00000 111 D23 -0.01899 0.01899 0.000001000.00000 112 D24 -0.01887 0.01887 0.000001000.00000 113 D25 0.21308 -0.21308 0.000001000.00000 114 D26 0.02237 -0.02237 0.000001000.00000 115 D27 0.02639 -0.02639 0.000001000.00000 116 D28 0.21536 -0.21536 0.000001000.00000 117 D29 0.02465 -0.02465 0.000001000.00000 118 D30 0.02867 -0.02867 0.000001000.00000 119 D31 0.19453 -0.19453 0.000001000.00000 120 D32 0.00381 -0.00381 0.000001000.00000 121 D33 0.00784 -0.00784 0.000001000.00000 122 D34 0.06189 -0.06189 0.000001000.00000 123 D35 0.01141 -0.01141 0.000001000.00000 124 D36 0.01615 -0.01615 0.000001000.00000 125 D37 -0.00183 0.00183 0.000001000.00000 126 D38 -0.00189 0.00189 0.000001000.00000 127 D39 -0.00620 0.00620 0.000001000.00000 128 D40 -0.00026 0.00026 0.000001000.00000 129 D41 -0.00032 0.00032 0.000001000.00000 130 D42 -0.00464 0.00464 0.000001000.00000 131 D43 -0.00021 0.00021 0.000001000.00000 132 D44 -0.00027 0.00027 0.000001000.00000 133 D45 -0.00459 0.00459 0.000001000.00000 134 D46 0.00587 -0.00587 0.000001000.00000 135 D47 0.02913 -0.02913 0.000001000.00000 136 D48 0.00249 -0.00249 0.000001000.00000 137 D49 0.00389 -0.00389 0.000001000.00000 138 D50 0.00224 -0.00224 0.000001000.00000 139 D51 0.02551 -0.02551 0.000001000.00000 140 D52 -0.00114 0.00114 0.000001000.00000 141 D53 0.00027 -0.00027 0.000001000.00000 142 D54 0.00271 -0.00271 0.000001000.00000 143 D55 0.02597 -0.02597 0.000001000.00000 144 D56 -0.00067 0.00067 0.000001000.00000 145 D57 0.00073 -0.00073 0.000001000.00000 146 D58 -0.00325 0.00325 0.000001000.00000 147 D59 -0.00212 0.00212 0.000001000.00000 148 D60 -0.00239 0.00239 0.000001000.00000 149 D61 -0.00328 0.00328 0.000001000.00000 150 D62 -0.00397 0.00397 0.000001000.00000 151 D63 0.02036 -0.02036 0.000001000.00000 152 D64 0.01966 -0.01966 0.000001000.00000 153 D65 0.00464 -0.00464 0.000001000.00000 154 D66 0.00395 -0.00395 0.000001000.00000 155 D67 0.06872 -0.06872 0.000001000.00000 156 D68 0.06803 -0.06803 0.000001000.00000 157 D69 -0.01428 0.01428 0.000001000.00000 158 D70 -0.19928 0.19928 0.000001000.00000 159 D71 -0.04218 0.04218 0.000001000.00000 160 D72 -0.01734 0.01734 0.000001000.00000 161 D73 -0.20235 0.20235 0.000001000.00000 162 D74 -0.04525 0.04525 0.000001000.00000 163 D75 0.00148 -0.00148 0.000001000.00000 164 D76 -0.18352 0.18352 0.000001000.00000 165 D77 -0.02642 0.02642 0.000001000.00000 166 D78 -0.02471 0.02471 0.000001000.00000 167 D79 0.00986 -0.00986 0.000001000.00000 168 D80 -0.08433 0.08433 0.000001000.00000 169 D81 -0.04976 0.04976 0.000001000.00000 170 D82 -0.02701 0.02701 0.000001000.00000 171 D83 0.00756 -0.00756 0.000001000.00000 172 D84 -0.20129 0.20129 0.000001000.00000 173 D85 -0.19803 0.19803 0.000001000.00000 174 D86 -0.00950 0.00950 0.000001000.00000 175 D87 -0.00624 0.00624 0.000001000.00000 176 D88 0.00169 -0.00169 0.000001000.00000 177 D89 0.00495 -0.00495 0.000001000.00000 178 D90 -0.00869 0.00869 0.000001000.00000 179 D91 0.11246 -0.11246 0.000001000.00000 180 D92 0.14159 -0.14159 0.000001000.00000 181 D93 -0.10443 0.10443 0.000001000.00000 182 D94 0.01673 -0.01673 0.000001000.00000 183 D95 0.04585 -0.04585 0.000001000.00000 184 D96 -0.14863 0.14863 0.000001000.00000 185 D97 -0.02748 0.02748 0.000001000.00000 186 D98 0.00165 -0.00165 0.000001000.00000 187 D99 0.05075 -0.05075 0.000001000.00000 188 D100 0.07394 -0.07394 0.000001000.00000 189 D101 -0.00124 0.00124 0.000001000.00000 190 D102 -0.00391 0.00391 0.000001000.00000 191 D103 0.01093 -0.01093 0.000001000.00000 192 D104 -0.00282 0.00282 0.000001000.00000 193 D105 0.16381 -0.16381 0.000001000.00000 194 D106 -0.01764 0.01764 0.000001000.00000 195 D107 -0.02500 0.02500 0.000001000.00000 196 D108 0.18161 -0.18161 0.000001000.00000 197 D109 0.00017 -0.00017 0.000001000.00000 198 D110 -0.00719 0.00719 0.000001000.00000 199 D111 -0.06263 0.06263 0.000001000.00000 200 D112 -0.31912 0.31912 0.000001000.00000 201 D113 -0.05994 0.05994 0.000001000.00000 202 D114 -0.31643 0.31643 0.000001000.00000 203 D115 -0.01125 0.01125 0.000001000.00000 204 D116 0.26774 -0.26774 0.000001000.00000 RFO step: Lambda0=5.585386487D-02 Lambda=-1.35134001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02503418 RMS(Int)= 0.00141906 Iteration 2 RMS(Cart)= 0.00089482 RMS(Int)= 0.00077376 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00077375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84754 -0.02954 0.00000 -0.00411 -0.00417 2.84337 R2 2.55544 -0.01602 0.00000 -0.00755 -0.00801 2.54743 R3 2.06728 -0.00036 0.00000 0.00013 0.00013 2.06742 R4 2.89905 -0.00208 0.00000 0.00291 0.00338 2.90244 R5 3.50147 -0.02614 0.00000 -0.08257 -0.08248 3.41899 R6 2.11036 -0.00447 0.00000 0.00008 0.00008 2.11044 R7 3.24648 0.00577 0.00000 -0.07674 -0.07633 3.17015 R8 2.89811 -0.00377 0.00000 -0.00221 -0.00187 2.89624 R9 2.11516 0.00048 0.00000 -0.00072 -0.00072 2.11443 R10 2.11703 0.00137 0.00000 0.00142 0.00142 2.11845 R11 3.00067 -0.01090 0.00000 0.00595 0.00246 3.00313 R12 2.11091 -0.00123 0.00000 -0.00293 -0.00293 2.10797 R13 2.13911 0.00752 0.00000 0.00955 0.00712 2.14622 R14 2.84237 -0.02722 0.00000 0.00137 0.00106 2.84343 R15 3.33744 -0.02405 0.00000 -0.12701 -0.12707 3.21037 R16 2.11373 -0.00529 0.00000 0.00185 0.00185 2.11558 R17 3.04869 -0.00441 0.00000 -0.14374 -0.14082 2.90787 R18 2.06708 -0.00058 0.00000 0.00007 0.00007 2.06715 R19 2.84435 -0.01182 0.00000 -0.00462 -0.00439 2.83996 R20 2.85748 -0.01193 0.00000 0.02126 0.02169 2.87917 R21 2.09817 0.01550 0.00000 0.01754 0.01759 2.11577 R22 2.67300 -0.01610 0.00000 -0.00931 -0.00951 2.66349 R23 2.30593 -0.00188 0.00000 0.00049 0.00049 2.30642 R24 2.65998 -0.01053 0.00000 -0.00639 -0.00672 2.65326 R25 2.82267 -0.01081 0.00000 -0.00194 -0.00203 2.82064 R26 2.30544 -0.00178 0.00000 0.00034 0.00034 2.30578 R27 2.06358 0.02058 0.00000 0.02254 0.02132 2.08490 R28 3.42537 -0.00591 0.00000 -0.14796 -0.14557 3.27980 A1 2.00579 0.00398 0.00000 -0.00392 -0.00404 2.00175 A2 2.08246 -0.00255 0.00000 0.00129 0.00136 2.08383 A3 2.19474 -0.00143 0.00000 0.00264 0.00269 2.19743 A4 1.87451 -0.00059 0.00000 0.00157 0.00171 1.87622 A5 1.99764 -0.00991 0.00000 -0.00408 -0.00479 1.99284 A6 2.00437 0.00061 0.00000 -0.01089 -0.01088 1.99349 A7 2.58085 -0.00239 0.00000 0.00936 0.00881 2.58966 A8 1.78760 0.00723 0.00000 0.00220 0.00296 1.79057 A9 1.91382 0.00383 0.00000 0.01454 0.01462 1.92844 A10 1.35384 0.00165 0.00000 -0.02040 -0.02017 1.33367 A11 1.87278 0.00009 0.00000 -0.00073 -0.00105 1.87173 A12 1.60278 -0.00031 0.00000 0.00823 0.00850 1.61128 A13 1.93837 -0.00287 0.00000 -0.00536 -0.00597 1.93240 A14 1.88606 -0.00015 0.00000 0.00643 0.00681 1.89287 A15 1.92129 0.00358 0.00000 0.00095 0.00091 1.92220 A16 1.93063 0.00099 0.00000 0.00607 0.00608 1.93671 A17 1.90985 0.00013 0.00000 -0.00302 -0.00266 1.90719 A18 1.87657 -0.00161 0.00000 -0.00492 -0.00503 1.87154 A19 1.90322 -0.00017 0.00000 -0.00128 -0.00108 1.90214 A20 1.93042 0.00007 0.00000 0.00258 0.00265 1.93307 A21 1.84932 -0.00167 0.00000 -0.01470 -0.01336 1.83595 A22 1.90289 -0.00207 0.00000 0.00058 0.00080 1.90369 A23 1.99338 0.00308 0.00000 -0.00176 -0.00387 1.98951 A24 1.88420 0.00078 0.00000 0.01452 0.01473 1.89894 A25 1.86341 0.00008 0.00000 -0.00101 0.00007 1.86348 A26 1.77293 0.00660 0.00000 -0.00097 0.00031 1.77323 A27 1.92296 0.00182 0.00000 0.00690 0.00637 1.92933 A28 1.31083 0.00009 0.00000 -0.03487 -0.03505 1.27578 A29 2.00833 -0.01182 0.00000 0.00440 0.00349 2.01182 A30 1.96078 0.00322 0.00000 -0.01492 -0.01529 1.94549 A31 2.59556 -0.00129 0.00000 0.02529 0.02432 2.61988 A32 1.92414 0.00083 0.00000 0.00726 0.00688 1.93102 A33 1.66337 -0.00296 0.00000 0.00717 0.00738 1.67074 A34 1.99327 0.00491 0.00000 0.00052 0.00016 1.99343 A35 2.20148 -0.00234 0.00000 0.00066 0.00084 2.20232 A36 2.08818 -0.00256 0.00000 -0.00107 -0.00091 2.08727 A37 2.63722 -0.00071 0.00000 -0.01403 -0.01466 2.62256 A38 1.81855 0.00066 0.00000 -0.00066 -0.00092 1.81763 A39 1.14097 0.01160 0.00000 -0.00650 -0.00664 1.13432 A40 1.79875 0.00212 0.00000 0.00128 0.00042 1.79916 A41 1.64644 -0.00652 0.00000 -0.02321 -0.02332 1.62313 A42 2.00731 -0.00215 0.00000 -0.01741 -0.01786 1.98945 A43 1.92603 0.00044 0.00000 0.00153 0.00203 1.92806 A44 2.33105 0.00115 0.00000 0.00029 0.00004 2.33109 A45 2.02274 -0.00146 0.00000 -0.00142 -0.00167 2.02107 A46 1.92438 -0.00127 0.00000 0.00081 0.00072 1.92510 A47 1.87994 0.00267 0.00000 0.00801 0.00789 1.88783 A48 2.04284 -0.00332 0.00000 -0.00407 -0.00412 2.03872 A49 2.35163 0.00078 0.00000 -0.00164 -0.00165 2.34997 A50 1.93749 0.00259 0.00000 0.00848 0.00826 1.94575 A51 2.45827 0.00264 0.00000 -0.00026 -0.00181 2.45646 A52 1.11182 0.00531 0.00000 -0.02326 -0.02236 1.08945 A53 1.88366 -0.00443 0.00000 -0.01261 -0.01213 1.87153 A54 2.03043 0.00184 0.00000 -0.00692 -0.00719 2.02324 A55 1.66454 0.00188 0.00000 -0.00562 -0.00677 1.65777 A56 1.38456 -0.00373 0.00000 -0.02619 -0.02611 1.35845 A57 1.37266 -0.01954 0.00000 -0.01456 -0.01494 1.35771 A58 1.37772 -0.01604 0.00000 -0.01229 -0.01426 1.36346 A59 1.46608 0.00302 0.00000 0.08583 0.08654 1.55263 A60 2.51489 -0.00905 0.00000 0.03311 0.03063 2.54552 D1 1.00710 -0.00102 0.00000 0.00449 0.00459 1.01168 D2 -0.96454 -0.00420 0.00000 0.00300 0.00246 -0.96208 D3 3.14063 0.00387 0.00000 0.01714 0.01740 -3.12516 D4 -0.63867 -0.00221 0.00000 0.03724 0.03728 -0.60140 D5 -2.11456 -0.00111 0.00000 0.00388 0.00377 -2.11078 D6 2.19699 -0.00429 0.00000 0.00239 0.00165 2.19864 D7 0.01897 0.00378 0.00000 0.01654 0.01659 0.03556 D8 2.52286 -0.00230 0.00000 0.03664 0.03646 2.55932 D9 0.00694 -0.00020 0.00000 0.00608 0.00513 0.01207 D10 -3.11024 -0.00073 0.00000 0.00076 0.00035 -3.10989 D11 3.12711 -0.00011 0.00000 0.00671 0.00598 3.13310 D12 0.00993 -0.00064 0.00000 0.00139 0.00120 0.01113 D13 -0.95158 0.00328 0.00000 -0.01279 -0.01242 -0.96400 D14 1.16896 0.00264 0.00000 -0.00441 -0.00416 1.16480 D15 -3.06952 0.00260 0.00000 -0.00608 -0.00575 -3.07527 D16 1.15823 -0.00467 0.00000 -0.01565 -0.01564 1.14259 D17 -3.00441 -0.00531 0.00000 -0.00726 -0.00739 -3.01180 D18 -0.95971 -0.00535 0.00000 -0.00893 -0.00897 -0.96868 D19 -3.14040 0.00047 0.00000 -0.00963 -0.00945 3.13333 D20 -1.01986 -0.00017 0.00000 -0.00124 -0.00119 -1.02106 D21 1.02484 -0.00021 0.00000 -0.00291 -0.00278 1.02206 D22 1.61595 0.00111 0.00000 -0.00765 -0.00754 1.60841 D23 -2.54670 0.00047 0.00000 0.00073 0.00072 -2.54598 D24 -0.50199 0.00043 0.00000 -0.00093 -0.00087 -0.50286 D25 -2.58354 0.01485 0.00000 -0.07485 -0.07385 -2.65739 D26 0.90447 0.00194 0.00000 0.00217 0.00309 0.90756 D27 2.84759 0.00038 0.00000 -0.01739 -0.01692 2.83067 D28 1.67703 0.01574 0.00000 -0.07617 -0.07546 1.60157 D29 -1.11815 0.00283 0.00000 0.00085 0.00148 -1.11666 D30 0.82498 0.00127 0.00000 -0.01871 -0.01853 0.80644 D31 -0.33752 0.00817 0.00000 -0.09314 -0.09277 -0.43029 D32 -3.13270 -0.00473 0.00000 -0.01611 -0.01582 3.13467 D33 -1.18958 -0.00630 0.00000 -0.03567 -0.03583 -1.22541 D34 -0.51899 0.00031 0.00000 -0.04238 -0.04230 -0.56129 D35 -2.31658 -0.00085 0.00000 -0.01436 -0.01434 -2.33092 D36 2.05151 -0.00477 0.00000 -0.02836 -0.02831 2.02321 D37 -0.00535 0.00089 0.00000 0.00947 0.00907 0.00372 D38 2.08705 -0.00172 0.00000 0.01096 0.01101 2.09806 D39 -2.15848 -0.00171 0.00000 0.02116 0.02220 -2.13628 D40 -2.09959 0.00231 0.00000 0.00089 0.00042 -2.09917 D41 -0.00719 -0.00030 0.00000 0.00239 0.00235 -0.00484 D42 2.03046 -0.00029 0.00000 0.01258 0.01355 2.04401 D43 2.11928 0.00360 0.00000 0.00514 0.00458 2.12386 D44 -2.07150 0.00099 0.00000 0.00663 0.00651 -2.06499 D45 -0.03385 0.00100 0.00000 0.01683 0.01771 -0.01614 D46 0.96431 -0.00544 0.00000 -0.00452 -0.00418 0.96013 D47 -1.14569 0.00470 0.00000 -0.00858 -0.00828 -1.15397 D48 3.09810 -0.00041 0.00000 -0.01925 -0.01901 3.07909 D49 -1.61013 -0.00411 0.00000 -0.02597 -0.02568 -1.63581 D50 -1.14502 -0.00416 0.00000 -0.00725 -0.00725 -1.15226 D51 3.02817 0.00598 0.00000 -0.01131 -0.01135 3.01682 D52 0.98878 0.00087 0.00000 -0.02197 -0.02208 0.96670 D53 2.56373 -0.00283 0.00000 -0.02870 -0.02875 2.53498 D54 3.02911 -0.00572 0.00000 -0.02515 -0.02419 3.00492 D55 0.91911 0.00442 0.00000 -0.02921 -0.02829 0.89082 D56 -1.12029 -0.00069 0.00000 -0.03987 -0.03902 -1.15931 D57 0.45467 -0.00439 0.00000 -0.04660 -0.04569 0.40898 D58 1.70071 0.00378 0.00000 0.03045 0.02963 1.73034 D59 -0.39454 0.00332 0.00000 0.04314 0.04220 -0.35234 D60 -2.51395 0.00338 0.00000 0.03303 0.03298 -2.48096 D61 -1.00564 0.00051 0.00000 -0.00585 -0.00564 -1.01128 D62 2.11327 0.00100 0.00000 -0.00088 -0.00118 2.11209 D63 0.94675 0.00254 0.00000 -0.00542 -0.00343 0.94332 D64 -2.21753 0.00303 0.00000 -0.00045 0.00103 -2.21649 D65 -3.11548 -0.00371 0.00000 -0.00480 -0.00448 -3.11996 D66 0.00343 -0.00322 0.00000 0.00017 -0.00002 0.00341 D67 0.54397 0.00047 0.00000 -0.06856 -0.06968 0.47430 D68 -2.62031 0.00096 0.00000 -0.06359 -0.06521 -2.68552 D69 1.12377 -0.00131 0.00000 0.00501 0.00531 1.12908 D70 -1.90766 -0.01282 0.00000 0.06973 0.07028 -1.83739 D71 -0.79424 -0.00363 0.00000 0.02151 0.02209 -0.77216 D72 -0.88151 -0.00020 0.00000 0.00487 0.00349 -0.87802 D73 2.37025 -0.01171 0.00000 0.06958 0.06846 2.43870 D74 -2.79952 -0.00251 0.00000 0.02136 0.02027 -2.77925 D75 -3.12089 0.00453 0.00000 0.01542 0.01568 -3.10520 D76 0.13087 -0.00698 0.00000 0.08014 0.08065 0.21152 D77 1.24429 0.00221 0.00000 0.03192 0.03246 1.27675 D78 2.33330 -0.00229 0.00000 0.01221 0.01268 2.34598 D79 -0.25424 0.00141 0.00000 0.01453 0.01415 -0.24009 D80 0.62500 -0.00263 0.00000 0.07184 0.07367 0.69867 D81 -1.96253 0.00107 0.00000 0.07415 0.07514 -1.88739 D82 -2.03879 0.00034 0.00000 0.01740 0.01729 -2.02150 D83 1.65685 0.00404 0.00000 0.01972 0.01877 1.67562 D84 -2.79156 -0.01338 0.00000 0.08660 0.08611 -2.70546 D85 0.25559 -0.01149 0.00000 0.09202 0.09181 0.34739 D86 0.00534 -0.00066 0.00000 0.00983 0.00944 0.01478 D87 3.05249 0.00123 0.00000 0.01525 0.01514 3.06763 D88 -2.03540 0.00311 0.00000 0.03472 0.03477 -2.00063 D89 1.01175 0.00501 0.00000 0.04014 0.04047 1.05222 D90 -0.01537 -0.00011 0.00000 -0.00340 -0.00348 -0.01885 D91 3.05320 0.00785 0.00000 -0.04592 -0.04615 3.00706 D92 1.20911 0.00737 0.00000 -0.02820 -0.02746 1.18165 D93 -2.98772 -0.00591 0.00000 0.03746 0.03806 -2.94966 D94 0.08086 0.00204 0.00000 -0.00507 -0.00461 0.07624 D95 -1.76323 0.00157 0.00000 0.01265 0.01407 -1.74917 D96 -1.22185 -0.01302 0.00000 0.00569 0.00590 -1.21595 D97 1.84672 -0.00507 0.00000 -0.03684 -0.03677 1.80995 D98 0.00263 -0.00554 0.00000 -0.01912 -0.01809 -0.01546 D99 -2.76822 0.00527 0.00000 -0.01043 -0.01085 -2.77907 D100 1.65471 0.00667 0.00000 0.00375 0.00373 1.65844 D101 -0.09613 -0.00115 0.00000 -0.01183 -0.01163 -0.10777 D102 3.12149 -0.00281 0.00000 -0.01626 -0.01628 3.10522 D103 0.14639 0.00280 0.00000 0.00943 0.00950 0.15589 D104 -3.11622 0.00375 0.00000 0.02512 0.02490 -3.09132 D105 2.89255 0.00864 0.00000 -0.06448 -0.06466 2.82789 D106 -0.14097 -0.00292 0.00000 -0.00180 -0.00216 -0.14313 D107 1.95196 -0.00141 0.00000 -0.01546 -0.01623 1.93573 D108 -0.09710 0.00781 0.00000 -0.08417 -0.08397 -0.18106 D109 -3.13061 -0.00375 0.00000 -0.02148 -0.02147 3.13110 D110 -1.03768 -0.00223 0.00000 -0.03515 -0.03554 -1.07323 D111 -1.77381 -0.00448 0.00000 -0.00345 -0.00398 -1.77779 D112 -0.67159 -0.01674 0.00000 0.11212 0.11432 -0.55727 D113 2.53634 -0.00101 0.00000 0.01657 0.01603 2.55237 D114 -2.64463 -0.01326 0.00000 0.13214 0.13434 -2.51030 D115 0.35432 -0.00439 0.00000 -0.02320 -0.02260 0.33172 D116 -0.72250 0.01354 0.00000 -0.11062 -0.11211 -0.83461 Item Value Threshold Converged? Maximum Force 0.029539 0.000450 NO RMS Force 0.006877 0.000300 NO Maximum Displacement 0.130217 0.001800 NO RMS Displacement 0.025378 0.001200 NO Predicted change in Energy= 6.088799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766139 -0.658541 1.199413 2 6 0 1.150361 -1.324368 -0.094035 3 6 0 2.540592 -0.802835 -0.486790 4 6 0 2.545644 0.728210 -0.556172 5 6 0 1.096404 1.267151 -0.189062 6 6 0 0.745647 0.688613 1.154935 7 6 0 0.132605 -0.838302 -1.508707 8 6 0 -0.469581 -1.147264 -2.850516 9 8 0 -0.734376 0.042800 -3.557763 10 6 0 -0.487320 1.159055 -2.742727 11 6 0 0.175129 0.684605 -1.492139 12 1 0 0.550601 -1.274819 2.077276 13 1 0 1.148724 -2.440407 -0.052955 14 1 0 3.282709 -1.171982 0.264843 15 1 0 2.841717 -1.219392 -1.483043 16 1 0 3.285587 1.154042 0.161795 17 1 0 2.876695 0.977133 -1.613684 18 1 0 1.087098 2.386439 -0.168393 19 1 0 0.520889 1.358981 1.989610 20 1 0 1.109587 -1.318088 -1.771098 21 8 0 -0.690007 -2.184522 -3.454785 22 8 0 -0.731015 2.254664 -3.221328 23 1 0 1.152362 1.142349 -1.721750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504646 0.000000 3 C 2.452098 1.535903 0.000000 4 C 2.858635 2.524572 1.532625 0.000000 5 C 2.396920 2.593822 2.541489 1.589190 0.000000 6 C 1.348043 2.403291 2.853332 2.483836 1.504680 7 C 2.787040 1.809250 2.616099 3.030519 2.665202 8 C 4.262367 3.202150 3.842782 4.227647 3.919827 9 O 5.037276 4.173583 4.568522 4.498652 4.024790 10 C 4.518327 3.983084 4.255175 3.763711 3.006837 11 C 3.065580 2.634719 2.969616 2.548976 1.698857 12 H 1.094029 2.253166 3.279828 3.863596 3.449029 13 H 2.211299 1.116796 2.192522 3.499249 3.710424 14 H 2.733161 2.167700 1.118910 2.197285 3.306862 15 H 3.437753 2.191130 1.121034 2.177133 3.302030 16 H 3.272571 3.281334 2.192041 1.115492 2.220004 17 H 3.878581 3.253686 2.133340 1.135733 2.298499 18 H 3.353478 3.712091 3.519303 2.242198 1.119518 19 H 2.180585 3.455166 3.858135 3.313383 2.255274 20 H 3.062171 1.677570 1.990655 2.779504 3.030920 21 O 5.109847 3.927017 4.599438 5.230240 5.076441 22 O 5.501925 5.111653 5.246847 4.491059 3.675497 23 H 3.453341 2.955360 2.689990 1.863147 1.538779 6 7 8 9 10 6 C 0.000000 7 C 3.130859 0.000000 8 C 4.570652 1.502843 0.000000 9 O 4.981673 2.393037 1.409457 0.000000 10 C 4.115008 2.428280 2.308905 1.404046 0.000000 11 C 2.707860 1.523591 2.369934 2.346469 1.492619 12 H 2.178032 3.636556 5.033903 5.927981 5.498495 13 H 3.378199 2.391329 3.481016 4.689996 4.782012 14 H 3.269673 3.630424 4.877063 5.676705 5.356522 15 H 3.872069 2.735905 3.583277 4.322734 4.280923 16 H 2.766630 4.086723 5.335851 5.588387 4.761418 17 H 3.505690 3.291938 4.152154 4.206217 3.553088 18 H 2.179541 3.620284 4.701499 4.505357 3.257677 19 H 1.093888 4.149342 5.539775 5.837925 4.842671 20 H 3.566646 1.119615 1.920441 2.905923 3.103291 21 O 5.618320 2.505238 1.220505 2.230143 3.424560 22 O 4.876958 3.639415 3.432049 2.237306 1.220166 23 H 2.940511 2.237916 3.024424 2.853022 1.931640 11 12 13 14 15 11 C 0.000000 12 H 4.089137 0.000000 13 H 3.575589 2.500846 0.000000 14 H 4.023798 3.280230 2.502756 0.000000 15 H 3.276580 4.234166 2.530267 1.803282 0.000000 16 H 3.553985 4.128993 4.187166 2.328307 2.921592 17 H 2.720074 4.909704 4.135376 2.883125 2.200685 18 H 2.340989 4.328472 4.828620 4.203661 4.220073 19 H 3.563271 2.635426 4.359082 4.124106 4.908520 20 H 2.227512 3.889000 2.052594 2.981419 1.758690 21 O 3.582225 5.741983 3.875417 5.535643 4.158403 22 O 2.505249 6.494227 5.967888 6.324972 5.277794 23 H 1.103284 4.542842 3.952344 3.720357 2.913541 16 17 18 19 20 16 H 0.000000 17 H 1.830523 0.000000 18 H 2.541885 2.697716 0.000000 19 H 3.320612 4.321962 2.456265 0.000000 20 H 3.818701 2.900947 4.036421 4.653620 0.000000 21 O 6.327006 5.109509 5.903572 6.607883 2.612288 22 O 5.365629 4.151165 3.555743 5.433542 4.272650 23 H 2.845790 1.735598 1.991216 3.770925 2.461304 21 22 23 21 O 0.000000 22 O 4.445509 0.000000 23 H 4.179211 2.651997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330016 -0.590680 -1.159391 2 6 0 -1.427142 -1.300158 -0.187065 3 6 0 -1.809827 -0.831787 1.224735 4 6 0 -1.744966 0.696160 1.325272 5 6 0 -1.304086 1.288608 -0.081908 6 6 0 -2.274174 0.754932 -1.100821 7 6 0 0.312834 -0.818378 -0.304352 8 6 0 1.770687 -1.142015 -0.135652 9 8 0 2.519026 0.037622 0.051468 10 6 0 1.700047 1.165724 -0.115880 11 6 0 0.284734 0.702427 -0.216661 12 1 0 -2.971962 -1.177886 -1.822712 13 1 0 -1.467366 -2.414239 -0.253682 14 1 0 -2.839357 -1.204790 1.454726 15 1 0 -1.116582 -1.282203 1.981870 16 1 0 -2.740345 1.116735 1.602146 17 1 0 -1.011326 0.908245 2.165917 18 1 0 -1.310957 2.407817 -0.056510 19 1 0 -2.867551 1.452563 -1.698990 20 1 0 0.027747 -1.334516 0.647417 21 8 0 2.396089 -2.186740 -0.051665 22 8 0 2.241468 2.256040 -0.032937 23 1 0 -0.023504 1.123890 0.755241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3102866 0.6954810 0.5455487 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 459.9834145696 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000579 -0.003469 0.000997 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) = 0.115312369689 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005209294 0.000315593 -0.024515909 2 6 -0.033614471 -0.005489057 0.022672506 3 6 -0.003627876 0.009857412 0.006363341 4 6 -0.009305301 -0.011192674 0.010032795 5 6 -0.017054621 -0.003527402 0.023080591 6 6 -0.002019491 -0.006277496 -0.024635096 7 6 0.062539405 0.035131264 0.009397260 8 6 -0.035253778 -0.007698496 0.025317292 9 8 0.002082530 -0.003358427 0.010010738 10 6 -0.023697960 -0.002187635 0.023760281 11 6 0.043141681 -0.012260566 0.029630915 12 1 -0.001199792 -0.000359115 -0.000927218 13 1 -0.006527233 0.003482983 0.000351823 14 1 -0.000636106 0.000334150 0.001389475 15 1 0.006367937 -0.001339826 0.000812533 16 1 -0.002084607 0.001669311 -0.000087507 17 1 -0.000455959 0.007522100 0.010797576 18 1 -0.003739271 -0.003580522 -0.002131448 19 1 -0.001354953 -0.000132529 -0.000870286 20 1 0.009594296 0.001409839 -0.046116090 21 8 0.001668358 0.001340344 -0.000957818 22 8 -0.000254978 -0.001342977 -0.001027999 23 1 0.020641483 -0.002316273 -0.072347754 ------------------------------------------------------------------- Cartesian Forces: Max 0.072347754 RMS 0.018563302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025355134 RMS 0.006426021 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 --- -0.02261 -0.01321 -0.00336 0.00070 0.00371 Eigenvalues --- 0.00464 0.00683 0.00938 0.01030 0.01136 Eigenvalues --- 0.01355 0.01501 0.01657 0.01872 0.02053 Eigenvalues --- 0.02308 0.02496 0.02681 0.02901 0.03126 Eigenvalues --- 0.03229 0.03317 0.03434 0.03688 0.03906 Eigenvalues --- 0.04222 0.04788 0.05102 0.05278 0.06764 Eigenvalues --- 0.07335 0.07850 0.08765 0.09998 0.10296 Eigenvalues --- 0.11246 0.13274 0.15384 0.15740 0.17517 Eigenvalues --- 0.20752 0.25514 0.26195 0.26821 0.28335 Eigenvalues --- 0.29192 0.30878 0.31890 0.32293 0.32314 Eigenvalues --- 0.32868 0.33828 0.35269 0.35569 0.35646 Eigenvalues --- 0.37445 0.37906 0.38374 0.42174 0.52961 Eigenvalues --- 0.63928 1.16260 1.171631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 D98 A57 D97 D34 1 0.56218 0.23891 0.23825 0.21347 0.17787 D96 D100 R7 A41 A39 1 0.17084 -0.16879 0.15070 0.14045 -0.14008 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00136 -0.00136 -0.06342 -0.01321 2 R2 -0.00196 0.00196 -0.01014 -0.02261 3 R3 0.00007 -0.00007 -0.00294 -0.00336 4 R4 0.00059 -0.00059 -0.00221 0.00070 5 R5 -0.16155 0.16155 0.00317 0.00371 6 R6 -0.00025 0.00025 -0.00231 0.00464 7 R7 0.12757 -0.12757 -0.00175 0.00683 8 R8 0.00254 -0.00254 -0.00191 0.00938 9 R9 -0.00007 0.00007 0.00216 0.01030 10 R10 0.00034 -0.00034 -0.00127 0.01136 11 R11 0.01878 -0.01878 0.00338 0.01355 12 R12 -0.00072 0.00072 -0.00161 0.01501 13 R13 0.00918 -0.00918 -0.00086 0.01657 14 R14 -0.00281 0.00281 -0.00127 0.01872 15 R15 -0.18426 0.18426 0.00518 0.02053 16 R16 0.00026 -0.00026 0.00042 0.02308 17 R17 0.11432 -0.11432 0.00126 0.02496 18 R18 0.00004 -0.00004 -0.00537 0.02681 19 R19 -0.00177 0.00177 -0.00169 0.02901 20 R20 -0.00751 0.00751 0.00154 0.03126 21 R21 0.00981 -0.00981 0.00090 0.03229 22 R22 0.00584 -0.00584 0.00072 0.03317 23 R23 0.00014 -0.00014 -0.00352 0.03434 24 R24 0.00491 -0.00491 0.00115 0.03688 25 R25 -0.00613 0.00613 0.00002 0.03906 26 R26 0.00008 -0.00008 0.00147 0.04222 27 R27 0.00170 -0.00170 -0.00190 0.04788 28 R28 0.13799 -0.13799 0.00374 0.05102 29 A1 0.00194 -0.00194 0.00647 0.05278 30 A2 -0.00116 0.00116 -0.00101 0.06764 31 A3 -0.00077 0.00077 0.00259 0.07335 32 A4 -0.00048 0.00048 0.00316 0.07850 33 A5 -0.05075 0.05075 0.00016 0.08765 34 A6 0.00275 -0.00275 0.00115 0.09998 35 A7 -0.02586 0.02586 -0.00032 0.10296 36 A8 0.03612 -0.03612 -0.00053 0.11246 37 A9 -0.00180 0.00180 -0.00121 0.13274 38 A10 0.03234 -0.03234 0.00244 0.15384 39 A11 0.01786 -0.01786 0.00135 0.15740 40 A12 0.00509 -0.00509 -0.00271 0.17517 41 A13 -0.00208 0.00208 0.00093 0.20752 42 A14 -0.00151 0.00151 -0.00316 0.25514 43 A15 0.00376 -0.00376 -0.00112 0.26195 44 A16 0.00399 -0.00399 0.00487 0.26821 45 A17 -0.00278 0.00278 0.00139 0.28335 46 A18 -0.00127 0.00127 -0.00933 0.29192 47 A19 -0.00307 0.00307 0.00805 0.30878 48 A20 0.00474 -0.00474 -0.01059 0.31890 49 A21 -0.01054 0.01054 0.00509 0.32293 50 A22 -0.00139 0.00139 -0.00136 0.32314 51 A23 0.01167 -0.01167 -0.00130 0.32868 52 A24 -0.00146 0.00146 0.00329 0.33828 53 A25 -0.00293 0.00293 -0.00023 0.35269 54 A26 0.03524 -0.03524 0.00708 0.35569 55 A27 -0.00495 0.00495 -0.00274 0.35646 56 A28 0.03561 -0.03561 -0.00832 0.37445 57 A29 -0.03601 0.03601 -0.00496 0.37906 58 A30 -0.00034 0.00034 0.00050 0.38374 59 A31 0.00383 -0.00383 -0.00786 0.42174 60 A32 0.01182 -0.01182 -0.00822 0.52961 61 A33 -0.01522 0.01522 -0.01160 0.63928 62 A34 -0.00291 0.00291 0.00008 1.16260 63 A35 0.00167 -0.00167 -0.00249 1.17163 64 A36 0.00125 -0.00125 0.000001000.00000 65 A37 0.02134 -0.02134 0.000001000.00000 66 A38 0.02102 -0.02102 0.000001000.00000 67 A39 0.12290 -0.12290 0.000001000.00000 68 A40 -0.00376 0.00376 0.000001000.00000 69 A41 -0.04191 0.04191 0.000001000.00000 70 A42 -0.00112 0.00112 0.000001000.00000 71 A43 -0.00255 0.00255 0.000001000.00000 72 A44 0.00155 -0.00155 0.000001000.00000 73 A45 0.00101 -0.00101 0.000001000.00000 74 A46 0.00318 -0.00318 0.000001000.00000 75 A47 -0.01136 0.01136 0.000001000.00000 76 A48 0.00410 -0.00410 0.000001000.00000 77 A49 0.00551 -0.00551 0.000001000.00000 78 A50 0.01294 -0.01294 0.000001000.00000 79 A51 -0.00538 0.00538 0.000001000.00000 80 A52 0.12559 -0.12559 0.000001000.00000 81 A53 0.01169 -0.01169 0.000001000.00000 82 A54 0.00311 -0.00311 0.000001000.00000 83 A55 -0.03335 0.03335 0.000001000.00000 84 A56 0.02429 -0.02429 0.000001000.00000 85 A57 -0.13940 0.13940 0.000001000.00000 86 A58 -0.14790 0.14790 0.000001000.00000 87 A59 -0.06276 0.06276 0.000001000.00000 88 A60 -0.11577 0.11577 0.000001000.00000 89 D1 0.00552 -0.00552 0.000001000.00000 90 D2 -0.01113 0.01113 0.000001000.00000 91 D3 0.00469 -0.00469 0.000001000.00000 92 D4 -0.04668 0.04668 0.000001000.00000 93 D5 0.00479 -0.00479 0.000001000.00000 94 D6 -0.01186 0.01186 0.000001000.00000 95 D7 0.00396 -0.00396 0.000001000.00000 96 D8 -0.04741 0.04741 0.000001000.00000 97 D9 0.00208 -0.00208 0.000001000.00000 98 D10 0.00167 -0.00167 0.000001000.00000 99 D11 0.00286 -0.00286 0.000001000.00000 100 D12 0.00245 -0.00245 0.000001000.00000 101 D13 -0.00188 0.00188 0.000001000.00000 102 D14 0.00077 -0.00077 0.000001000.00000 103 D15 0.00048 -0.00048 0.000001000.00000 104 D16 -0.04190 0.04190 0.000001000.00000 105 D17 -0.03925 0.03925 0.000001000.00000 106 D18 -0.03954 0.03954 0.000001000.00000 107 D19 -0.00382 0.00382 0.000001000.00000 108 D20 -0.00117 0.00117 0.000001000.00000 109 D21 -0.00146 0.00146 0.000001000.00000 110 D22 -0.02233 0.02233 0.000001000.00000 111 D23 -0.01968 0.01968 0.000001000.00000 112 D24 -0.01997 0.01997 0.000001000.00000 113 D25 0.20036 -0.20036 0.000001000.00000 114 D26 0.02160 -0.02160 0.000001000.00000 115 D27 0.02378 -0.02378 0.000001000.00000 116 D28 0.20266 -0.20266 0.000001000.00000 117 D29 0.02391 -0.02391 0.000001000.00000 118 D30 0.02609 -0.02609 0.000001000.00000 119 D31 0.18095 -0.18095 0.000001000.00000 120 D32 0.00220 -0.00220 0.000001000.00000 121 D33 0.00437 -0.00437 0.000001000.00000 122 D34 0.05861 -0.05861 0.000001000.00000 123 D35 0.00960 -0.00960 0.000001000.00000 124 D36 0.01422 -0.01422 0.000001000.00000 125 D37 -0.00027 0.00027 0.000001000.00000 126 D38 -0.00102 0.00102 0.000001000.00000 127 D39 -0.00634 0.00634 0.000001000.00000 128 D40 0.00037 -0.00037 0.000001000.00000 129 D41 -0.00038 0.00038 0.000001000.00000 130 D42 -0.00571 0.00571 0.000001000.00000 131 D43 0.00126 -0.00126 0.000001000.00000 132 D44 0.00051 -0.00051 0.000001000.00000 133 D45 -0.00482 0.00482 0.000001000.00000 134 D46 0.00479 -0.00479 0.000001000.00000 135 D47 0.02981 -0.02981 0.000001000.00000 136 D48 -0.00032 0.00032 0.000001000.00000 137 D49 -0.00234 0.00234 0.000001000.00000 138 D50 0.00173 -0.00173 0.000001000.00000 139 D51 0.02675 -0.02675 0.000001000.00000 140 D52 -0.00338 0.00338 0.000001000.00000 141 D53 -0.00540 0.00540 0.000001000.00000 142 D54 -0.00333 0.00333 0.000001000.00000 143 D55 0.02169 -0.02169 0.000001000.00000 144 D56 -0.00844 0.00844 0.000001000.00000 145 D57 -0.01046 0.01046 0.000001000.00000 146 D58 0.00363 -0.00363 0.000001000.00000 147 D59 0.00784 -0.00784 0.000001000.00000 148 D60 0.00278 -0.00278 0.000001000.00000 149 D61 -0.00412 0.00412 0.000001000.00000 150 D62 -0.00373 0.00373 0.000001000.00000 151 D63 0.01847 -0.01847 0.000001000.00000 152 D64 0.01886 -0.01886 0.000001000.00000 153 D65 0.00400 -0.00400 0.000001000.00000 154 D66 0.00439 -0.00439 0.000001000.00000 155 D67 0.06309 -0.06309 0.000001000.00000 156 D68 0.06349 -0.06349 0.000001000.00000 157 D69 -0.01608 0.01608 0.000001000.00000 158 D70 -0.19516 0.19516 0.000001000.00000 159 D71 -0.04403 0.04403 0.000001000.00000 160 D72 -0.01824 0.01824 0.000001000.00000 161 D73 -0.19732 0.19732 0.000001000.00000 162 D74 -0.04619 0.04619 0.000001000.00000 163 D75 0.00197 -0.00197 0.000001000.00000 164 D76 -0.17711 0.17711 0.000001000.00000 165 D77 -0.02598 0.02598 0.000001000.00000 166 D78 -0.02772 0.02772 0.000001000.00000 167 D79 0.01615 -0.01615 0.000001000.00000 168 D80 -0.08246 0.08246 0.000001000.00000 169 D81 -0.03859 0.03859 0.000001000.00000 170 D82 -0.02861 0.02861 0.000001000.00000 171 D83 0.01526 -0.01526 0.000001000.00000 172 D84 -0.18754 0.18754 0.000001000.00000 173 D85 -0.18738 0.18738 0.000001000.00000 174 D86 -0.00698 0.00698 0.000001000.00000 175 D87 -0.00682 0.00682 0.000001000.00000 176 D88 0.00665 -0.00665 0.000001000.00000 177 D89 0.00681 -0.00681 0.000001000.00000 178 D90 -0.00747 0.00747 0.000001000.00000 179 D91 0.10895 -0.10895 0.000001000.00000 180 D92 0.14071 -0.14071 0.000001000.00000 181 D93 -0.10053 0.10053 0.000001000.00000 182 D94 0.01590 -0.01590 0.000001000.00000 183 D95 0.04766 -0.04766 0.000001000.00000 184 D96 -0.15037 0.15037 0.000001000.00000 185 D97 -0.03394 0.03394 0.000001000.00000 186 D98 -0.00219 0.00219 0.000001000.00000 187 D99 0.05068 -0.05068 0.000001000.00000 188 D100 0.07505 -0.07505 0.000001000.00000 189 D101 -0.00486 0.00486 0.000001000.00000 190 D102 -0.00506 0.00506 0.000001000.00000 191 D103 0.01415 -0.01415 0.000001000.00000 192 D104 0.00076 -0.00076 0.000001000.00000 193 D105 0.15570 -0.15570 0.000001000.00000 194 D106 -0.01889 0.01889 0.000001000.00000 195 D107 -0.02579 0.02579 0.000001000.00000 196 D108 0.17301 -0.17301 0.000001000.00000 197 D109 -0.00158 0.00158 0.000001000.00000 198 D110 -0.00848 0.00848 0.000001000.00000 199 D111 -0.06269 0.06269 0.000001000.00000 200 D112 -0.33949 0.33949 0.000001000.00000 201 D113 -0.05838 0.05838 0.000001000.00000 202 D114 -0.33518 0.33518 0.000001000.00000 203 D115 -0.02012 0.02012 0.000001000.00000 204 D116 0.28613 -0.28613 0.000001000.00000 RFO step: Lambda0=5.715813008D-02 Lambda=-2.74399271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02985952 RMS(Int)= 0.00200329 Iteration 2 RMS(Cart)= 0.00114257 RMS(Int)= 0.00111095 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00111093 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84337 -0.02536 0.00000 0.00444 0.00419 2.84756 R2 2.54743 -0.01241 0.00000 -0.00770 -0.00840 2.53903 R3 2.06742 -0.00031 0.00000 -0.00009 -0.00009 2.06732 R4 2.90244 0.00055 0.00000 0.01249 0.01208 2.91452 R5 3.41899 -0.02404 0.00000 -0.16318 -0.16305 3.25594 R6 2.11044 -0.00346 0.00000 0.00366 0.00366 2.11410 R7 3.17015 0.00922 0.00000 -0.10195 -0.10045 3.06970 R8 2.89624 -0.00240 0.00000 -0.00211 -0.00196 2.89428 R9 2.11443 0.00040 0.00000 -0.00174 -0.00174 2.11270 R10 2.11845 0.00149 0.00000 0.00127 0.00127 2.11971 R11 3.00313 -0.00591 0.00000 0.00420 0.00200 3.00514 R12 2.10797 -0.00080 0.00000 -0.00239 -0.00239 2.10558 R13 2.14622 0.00986 0.00000 0.00932 0.00601 2.15223 R14 2.84343 -0.02472 0.00000 -0.00401 -0.00432 2.83911 R15 3.21037 -0.01774 0.00000 -0.01583 -0.01681 3.19356 R16 2.11558 -0.00359 0.00000 0.00018 0.00018 2.11576 R17 2.90787 0.00062 0.00000 -0.09607 -0.09299 2.81488 R18 2.06715 -0.00047 0.00000 -0.00016 -0.00016 2.06699 R19 2.83996 -0.01078 0.00000 0.00155 0.00196 2.84193 R20 2.87917 -0.01076 0.00000 0.02469 0.02581 2.90498 R21 2.11577 0.01351 0.00000 0.02345 0.02188 2.13764 R22 2.66349 -0.01289 0.00000 -0.01344 -0.01381 2.64968 R23 2.30642 -0.00097 0.00000 0.00056 0.00056 2.30698 R24 2.65326 -0.00857 0.00000 -0.00322 -0.00375 2.64951 R25 2.82064 -0.01054 0.00000 -0.00707 -0.00726 2.81338 R26 2.30578 -0.00075 0.00000 0.00022 0.00022 2.30599 R27 2.08490 0.01985 0.00000 0.02507 0.02684 2.11175 R28 3.27980 -0.00163 0.00000 -0.11565 -0.11395 3.16585 A1 2.00175 0.00407 0.00000 -0.00164 -0.00180 1.99995 A2 2.08383 -0.00262 0.00000 -0.00151 -0.00147 2.08236 A3 2.19743 -0.00145 0.00000 0.00297 0.00304 2.20047 A4 1.87622 -0.00134 0.00000 -0.01412 -0.01397 1.86226 A5 1.99284 -0.00892 0.00000 0.02156 0.02034 2.01319 A6 1.99349 0.00035 0.00000 -0.02634 -0.02691 1.96658 A7 2.58966 -0.00229 0.00000 0.04157 0.03974 2.62940 A8 1.79057 0.00782 0.00000 0.02070 0.02273 1.81330 A9 1.92844 0.00300 0.00000 0.00131 0.00121 1.92964 A10 1.33367 0.00275 0.00000 -0.02269 -0.02139 1.31228 A11 1.87173 0.00015 0.00000 0.00174 0.00101 1.87274 A12 1.61128 0.00012 0.00000 0.01135 0.01156 1.62284 A13 1.93240 -0.00272 0.00000 -0.00677 -0.00809 1.92431 A14 1.89287 0.00048 0.00000 0.00980 0.01003 1.90291 A15 1.92220 0.00296 0.00000 -0.00197 -0.00144 1.92076 A16 1.93671 0.00095 0.00000 0.00432 0.00470 1.94141 A17 1.90719 0.00007 0.00000 -0.00107 -0.00066 1.90653 A18 1.87154 -0.00165 0.00000 -0.00418 -0.00440 1.86714 A19 1.90214 -0.00051 0.00000 -0.00239 -0.00168 1.90046 A20 1.93307 0.00051 0.00000 0.00570 0.00573 1.93880 A21 1.83595 -0.00155 0.00000 -0.01086 -0.01005 1.82590 A22 1.90369 -0.00193 0.00000 -0.00445 -0.00439 1.89930 A23 1.98951 0.00230 0.00000 -0.00193 -0.00351 1.98600 A24 1.89894 0.00124 0.00000 0.01415 0.01408 1.91302 A25 1.86348 0.00015 0.00000 -0.00039 -0.00095 1.86254 A26 1.77323 0.00609 0.00000 -0.01288 -0.01127 1.76197 A27 1.92933 0.00147 0.00000 0.00884 0.00841 1.93774 A28 1.27578 0.00001 0.00000 -0.03690 -0.03640 1.23938 A29 2.01182 -0.01081 0.00000 -0.00270 -0.00274 2.00908 A30 1.94549 0.00253 0.00000 -0.00426 -0.00416 1.94133 A31 2.61988 -0.00115 0.00000 -0.00369 -0.00484 2.61504 A32 1.93102 0.00116 0.00000 0.01101 0.01038 1.94141 A33 1.67074 -0.00213 0.00000 0.02126 0.02144 1.69218 A34 1.99343 0.00365 0.00000 -0.00384 -0.00405 1.98939 A35 2.20232 -0.00159 0.00000 0.00319 0.00328 2.20560 A36 2.08727 -0.00205 0.00000 0.00070 0.00081 2.08808 A37 2.62256 0.00027 0.00000 -0.02803 -0.02849 2.59407 A38 1.81763 0.00115 0.00000 0.01197 0.01151 1.82914 A39 1.13432 0.01233 0.00000 0.01114 0.01084 1.14516 A40 1.79916 0.00138 0.00000 -0.00283 -0.00435 1.79482 A41 1.62313 -0.00661 0.00000 -0.04823 -0.04876 1.57437 A42 1.98945 -0.00168 0.00000 -0.02470 -0.02492 1.96453 A43 1.92806 0.00047 0.00000 0.00270 0.00365 1.93171 A44 2.33109 0.00059 0.00000 -0.00334 -0.00381 2.32728 A45 2.02107 -0.00096 0.00000 0.00094 0.00050 2.02157 A46 1.92510 -0.00140 0.00000 0.00127 0.00118 1.92628 A47 1.88783 0.00183 0.00000 0.00796 0.00777 1.89559 A48 2.03872 -0.00235 0.00000 -0.00667 -0.00674 2.03198 A49 2.34997 0.00061 0.00000 0.00083 0.00085 2.35082 A50 1.94575 0.00217 0.00000 -0.00978 -0.01052 1.93523 A51 2.45646 0.00185 0.00000 0.00919 0.00655 2.46301 A52 1.08945 0.00502 0.00000 -0.04362 -0.04146 1.04799 A53 1.87153 -0.00273 0.00000 -0.00953 -0.00880 1.86273 A54 2.02324 0.00123 0.00000 -0.01849 -0.01971 2.00353 A55 1.65777 0.00186 0.00000 0.00886 0.00725 1.66502 A56 1.35845 -0.00307 0.00000 -0.02634 -0.02508 1.33336 A57 1.35771 -0.01935 0.00000 -0.04793 -0.04830 1.30941 A58 1.36346 -0.01483 0.00000 0.02529 0.02256 1.38602 A59 1.55263 0.00286 0.00000 0.07164 0.07063 1.62326 A60 2.54552 -0.00725 0.00000 0.05031 0.04558 2.59110 D1 1.01168 0.00004 0.00000 0.01289 0.01282 1.02450 D2 -0.96208 -0.00389 0.00000 -0.01509 -0.01714 -0.97922 D3 -3.12516 0.00313 0.00000 -0.01347 -0.01269 -3.13784 D4 -0.60140 -0.00223 0.00000 0.06420 0.06611 -0.53529 D5 -2.11078 -0.00009 0.00000 0.02258 0.02257 -2.08821 D6 2.19864 -0.00403 0.00000 -0.00539 -0.00739 2.19125 D7 0.03556 0.00300 0.00000 -0.00378 -0.00293 0.03263 D8 2.55932 -0.00237 0.00000 0.07390 0.07587 2.63519 D9 0.01207 -0.00027 0.00000 0.00568 0.00619 0.01826 D10 -3.10989 -0.00085 0.00000 0.00267 0.00312 -3.10677 D11 3.13310 -0.00013 0.00000 -0.00481 -0.00440 3.12869 D12 0.01113 -0.00072 0.00000 -0.00782 -0.00747 0.00366 D13 -0.96400 0.00210 0.00000 -0.03056 -0.03018 -0.99418 D14 1.16480 0.00188 0.00000 -0.02305 -0.02291 1.14188 D15 -3.07527 0.00184 0.00000 -0.02348 -0.02318 -3.09845 D16 1.14259 -0.00475 0.00000 -0.00195 -0.00190 1.14069 D17 -3.01180 -0.00498 0.00000 0.00556 0.00537 -3.00643 D18 -0.96868 -0.00502 0.00000 0.00512 0.00511 -0.96357 D19 3.13333 0.00063 0.00000 0.01112 0.01157 -3.13829 D20 -1.02106 0.00040 0.00000 0.01863 0.01884 -1.00222 D21 1.02206 0.00036 0.00000 0.01819 0.01857 1.04063 D22 1.60841 0.00021 0.00000 0.00774 0.00742 1.61583 D23 -2.54598 -0.00002 0.00000 0.01525 0.01469 -2.53129 D24 -0.50286 -0.00005 0.00000 0.01481 0.01442 -0.48844 D25 -2.65739 0.01505 0.00000 -0.08152 -0.07887 -2.73627 D26 0.90756 0.00149 0.00000 0.00083 0.00355 0.91112 D27 2.83067 0.00036 0.00000 -0.03030 -0.02737 2.80330 D28 1.60157 0.01606 0.00000 -0.08736 -0.08631 1.51525 D29 -1.11666 0.00250 0.00000 -0.00502 -0.00389 -1.12055 D30 0.80644 0.00136 0.00000 -0.03614 -0.03481 0.77163 D31 -0.43029 0.00905 0.00000 -0.09901 -0.09872 -0.52900 D32 3.13467 -0.00451 0.00000 -0.01667 -0.01629 3.11838 D33 -1.22541 -0.00564 0.00000 -0.04779 -0.04722 -1.27262 D34 -0.56129 0.00052 0.00000 -0.09563 -0.09729 -0.65858 D35 -2.33092 -0.00116 0.00000 -0.03554 -0.03504 -2.36596 D36 2.02321 -0.00409 0.00000 -0.03521 -0.03433 1.98888 D37 0.00372 0.00178 0.00000 0.02934 0.02856 0.03228 D38 2.09806 -0.00060 0.00000 0.02584 0.02559 2.12365 D39 -2.13628 0.00023 0.00000 0.03925 0.03937 -2.09691 D40 -2.09917 0.00237 0.00000 0.01864 0.01821 -2.08096 D41 -0.00484 -0.00002 0.00000 0.01513 0.01525 0.01041 D42 2.04401 0.00082 0.00000 0.02855 0.02902 2.07303 D43 2.12386 0.00378 0.00000 0.02184 0.02120 2.14506 D44 -2.06499 0.00139 0.00000 0.01833 0.01824 -2.04676 D45 -0.01614 0.00223 0.00000 0.03175 0.03202 0.01587 D46 0.96013 -0.00460 0.00000 -0.00811 -0.00734 0.95279 D47 -1.15397 0.00461 0.00000 0.00122 0.00141 -1.15255 D48 3.07909 -0.00057 0.00000 -0.00839 -0.00810 3.07100 D49 -1.63581 -0.00338 0.00000 -0.00133 -0.00066 -1.63647 D50 -1.15226 -0.00374 0.00000 -0.01090 -0.01064 -1.16291 D51 3.01682 0.00547 0.00000 -0.00157 -0.00189 3.01494 D52 0.96670 0.00029 0.00000 -0.01118 -0.01140 0.95530 D53 2.53498 -0.00252 0.00000 -0.00412 -0.00396 2.53103 D54 3.00492 -0.00548 0.00000 -0.02455 -0.02316 2.98176 D55 0.89082 0.00373 0.00000 -0.01522 -0.01441 0.87642 D56 -1.15931 -0.00145 0.00000 -0.02483 -0.02392 -1.18322 D57 0.40898 -0.00426 0.00000 -0.01777 -0.01648 0.39250 D58 1.73034 0.00275 0.00000 0.00506 0.00455 1.73489 D59 -0.35234 0.00311 0.00000 0.01629 0.01511 -0.33723 D60 -2.48096 0.00312 0.00000 0.01291 0.01277 -2.46819 D61 -1.01128 0.00007 0.00000 -0.01277 -0.01339 -1.02467 D62 2.11209 0.00061 0.00000 -0.00995 -0.01051 2.10158 D63 0.94332 0.00201 0.00000 -0.03012 -0.02908 0.91424 D64 -2.21649 0.00255 0.00000 -0.02729 -0.02620 -2.24270 D65 -3.11996 -0.00331 0.00000 -0.02085 -0.02063 -3.14059 D66 0.00341 -0.00277 0.00000 -0.01802 -0.01775 -0.01434 D67 0.47430 0.00017 0.00000 -0.08826 -0.08826 0.38604 D68 -2.68552 0.00071 0.00000 -0.08544 -0.08538 -2.77089 D69 1.12908 -0.00158 0.00000 0.00031 0.00108 1.13016 D70 -1.83739 -0.01316 0.00000 0.09523 0.09566 -1.74173 D71 -0.77216 -0.00328 0.00000 0.02787 0.02873 -0.74343 D72 -0.87802 -0.00068 0.00000 0.00992 0.01027 -0.86774 D73 2.43870 -0.01226 0.00000 0.10483 0.10485 2.54355 D74 -2.77925 -0.00238 0.00000 0.03748 0.03792 -2.74134 D75 -3.10520 0.00384 0.00000 0.00834 0.00914 -3.09606 D76 0.21152 -0.00774 0.00000 0.10326 0.10372 0.31524 D77 1.27675 0.00214 0.00000 0.03590 0.03679 1.31353 D78 2.34598 -0.00216 0.00000 0.01507 0.01639 2.36237 D79 -0.24009 0.00143 0.00000 0.00045 -0.00050 -0.24058 D80 0.69867 -0.00267 0.00000 0.07874 0.07962 0.77830 D81 -1.88739 0.00091 0.00000 0.06412 0.06274 -1.82465 D82 -2.02150 -0.00001 0.00000 0.01831 0.01866 -2.00284 D83 1.67562 0.00358 0.00000 0.00368 0.00177 1.67739 D84 -2.70546 -0.01350 0.00000 0.09288 0.09192 -2.61354 D85 0.34739 -0.01195 0.00000 0.09756 0.09732 0.44471 D86 0.01478 -0.00003 0.00000 0.01262 0.01213 0.02691 D87 3.06763 0.00153 0.00000 0.01730 0.01753 3.08516 D88 -2.00063 0.00336 0.00000 0.05242 0.05146 -1.94917 D89 1.05222 0.00491 0.00000 0.05711 0.05685 1.10907 D90 -0.01885 -0.00001 0.00000 0.00176 0.00009 -0.01875 D91 3.00706 0.00796 0.00000 -0.05893 -0.05975 2.94731 D92 1.18165 0.00677 0.00000 -0.05572 -0.05476 1.12690 D93 -2.94966 -0.00648 0.00000 0.05122 0.05097 -2.89869 D94 0.07624 0.00149 0.00000 -0.00947 -0.00887 0.06737 D95 -1.74917 0.00030 0.00000 -0.00627 -0.00387 -1.75304 D96 -1.21595 -0.01384 0.00000 -0.01265 -0.01316 -1.22911 D97 1.80995 -0.00587 0.00000 -0.07334 -0.07300 1.73695 D98 -0.01546 -0.00705 0.00000 -0.07013 -0.06801 -0.08346 D99 -2.77907 0.00516 0.00000 -0.00140 -0.00238 -2.78145 D100 1.65844 0.00708 0.00000 0.02919 0.02803 1.68647 D101 -0.10777 -0.00150 0.00000 -0.01143 -0.01122 -0.11899 D102 3.10522 -0.00282 0.00000 -0.01494 -0.01530 3.08991 D103 0.15589 0.00268 0.00000 0.00612 0.00621 0.16210 D104 -3.09132 0.00350 0.00000 0.02298 0.02234 -3.06898 D105 2.82789 0.00904 0.00000 -0.08943 -0.08974 2.73815 D106 -0.14313 -0.00253 0.00000 0.00313 0.00265 -0.14048 D107 1.93573 -0.00119 0.00000 -0.01589 -0.01812 1.91761 D108 -0.18106 0.00826 0.00000 -0.11008 -0.10956 -0.29062 D109 3.13110 -0.00331 0.00000 -0.01752 -0.01717 3.11393 D110 -1.07323 -0.00198 0.00000 -0.03655 -0.03794 -1.11116 D111 -1.77779 -0.00400 0.00000 0.02057 0.01895 -1.75883 D112 -0.55727 -0.01733 0.00000 0.16264 0.16529 -0.39198 D113 2.55237 -0.00225 0.00000 0.03192 0.03068 2.58305 D114 -2.51030 -0.01559 0.00000 0.17399 0.17701 -2.33329 D115 0.33172 -0.00404 0.00000 -0.00355 -0.00211 0.32960 D116 -0.83461 0.01476 0.00000 -0.13419 -0.13719 -0.97180 Item Value Threshold Converged? Maximum Force 0.025355 0.000450 NO RMS Force 0.006426 0.000300 NO Maximum Displacement 0.144297 0.001800 NO RMS Displacement 0.029976 0.001200 NO Predicted change in Energy= 1.262220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759521 -0.656760 1.186652 2 6 0 1.107559 -1.303127 -0.129295 3 6 0 2.512726 -0.796840 -0.513818 4 6 0 2.526010 0.733376 -0.577193 5 6 0 1.087049 1.277799 -0.174844 6 6 0 0.761165 0.686698 1.167389 7 6 0 0.120957 -0.838306 -1.463156 8 6 0 -0.429195 -1.157222 -2.825979 9 8 0 -0.658017 0.018385 -3.555100 10 6 0 -0.452838 1.143422 -2.743948 11 6 0 0.153904 0.698583 -1.459256 12 1 0 0.560403 -1.288319 2.057441 13 1 0 1.092945 -2.420595 -0.078160 14 1 0 3.253970 -1.177695 0.231439 15 1 0 2.810553 -1.210696 -1.512939 16 1 0 3.280013 1.157126 0.125241 17 1 0 2.824942 0.974031 -1.649501 18 1 0 1.076692 2.396770 -0.138381 19 1 0 0.567548 1.347832 2.016992 20 1 0 1.115189 -1.292953 -1.753662 21 8 0 -0.634823 -2.201959 -3.423139 22 8 0 -0.698619 2.227687 -3.246982 23 1 0 1.158540 1.146284 -1.656876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506863 0.000000 3 C 2.446415 1.542296 0.000000 4 C 2.857290 2.521896 1.531585 0.000000 5 C 2.388192 2.581409 2.539997 1.590249 0.000000 6 C 1.343597 2.400163 2.845225 2.482020 1.502394 7 C 2.731703 1.722970 2.573620 3.006559 2.659132 8 C 4.214821 3.107250 3.759103 4.167089 3.906001 9 O 4.994942 4.074284 4.468512 4.417825 4.007183 10 C 4.489999 3.906002 4.187203 3.706279 2.998267 11 C 3.033901 2.585555 2.948590 2.531034 1.689961 12 H 1.093979 2.254200 3.265653 3.859036 3.441717 13 H 2.195913 1.118733 2.200490 3.500034 3.699662 14 H 2.721412 2.180125 1.117990 2.199091 3.300010 15 H 3.435311 2.196179 1.121704 2.176235 3.309618 16 H 3.281715 3.291989 2.194336 1.114226 2.216688 17 H 3.869006 3.232009 2.126791 1.138912 2.299383 18 H 3.343704 3.700036 3.521689 2.249436 1.119613 19 H 2.178235 3.453367 3.845560 3.308009 2.253648 20 H 3.029305 1.624416 1.932990 2.735051 3.016990 21 O 5.057866 3.833171 4.510606 5.167830 5.062112 22 O 5.486650 5.044690 5.189479 4.445107 3.678170 23 H 3.390550 2.887163 2.629854 1.790582 1.489573 6 7 8 9 10 6 C 0.000000 7 C 3.107293 0.000000 8 C 4.556752 1.503882 0.000000 9 O 4.976206 2.391015 1.402151 0.000000 10 C 4.120796 2.428357 2.302228 1.402062 0.000000 11 C 2.695955 1.537247 2.377382 2.348286 1.488775 12 H 2.175590 3.576343 4.984404 5.890046 5.476620 13 H 3.364036 2.316595 3.385784 4.593866 4.711485 14 H 3.250545 3.578074 4.786850 5.574238 5.289702 15 H 3.870950 2.715710 3.496126 4.208567 4.207966 16 H 2.766220 4.060098 5.274858 5.509059 4.708143 17 H 3.503799 3.260495 4.063957 4.083574 3.459820 18 H 2.174612 3.624110 4.703375 4.509978 3.270982 19 H 1.093805 4.134014 5.542848 5.858127 4.873348 20 H 3.546391 1.131192 1.885048 2.847639 3.061912 21 O 5.600542 2.504453 1.220802 2.224382 3.418478 22 O 4.898193 3.640612 3.421614 2.231054 1.220280 23 H 2.888875 2.247822 3.032135 2.859247 1.943778 11 12 13 14 15 11 C 0.000000 12 H 4.059579 0.000000 13 H 3.538148 2.475165 0.000000 14 H 3.998660 3.256045 2.512107 0.000000 15 H 3.272004 4.220997 2.544135 1.800156 0.000000 16 H 3.534608 4.136409 4.198181 2.337380 2.917295 17 H 2.691934 4.897733 4.122186 2.889970 2.189038 18 H 2.340959 4.320656 4.817768 4.201679 4.231961 19 H 3.560467 2.636471 4.343586 4.096749 4.902810 20 H 2.230910 3.851275 2.019747 2.920325 1.714343 21 O 3.590552 5.683314 3.771189 5.433946 4.062275 22 O 2.502183 6.487245 5.904038 6.270487 5.209959 23 H 1.117489 4.481206 3.901188 3.654783 2.881877 16 17 18 19 20 16 H 0.000000 17 H 1.841283 0.000000 18 H 2.541818 2.713678 0.000000 19 H 3.312485 4.321889 2.450537 0.000000 20 H 3.770893 2.841360 4.027986 4.635891 0.000000 21 O 6.261022 5.020227 5.904848 6.606189 2.583793 22 O 5.324238 4.066827 3.583814 5.485139 4.232590 23 H 2.770688 1.675298 1.968817 3.726553 2.441541 21 22 23 21 O 0.000000 22 O 4.433607 0.000000 23 H 4.188862 2.673371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320325 -0.613273 -1.126991 2 6 0 -1.358411 -1.288826 -0.184130 3 6 0 -1.738708 -0.832413 1.239155 4 6 0 -1.696327 0.695579 1.335049 5 6 0 -1.318169 1.290566 -0.090391 6 6 0 -2.309441 0.729063 -1.069820 7 6 0 0.289487 -0.812194 -0.344997 8 6 0 1.744637 -1.132949 -0.141732 9 8 0 2.485124 0.038817 0.069623 10 6 0 1.677405 1.168234 -0.124757 11 6 0 0.263857 0.722803 -0.265910 12 1 0 -2.968738 -1.225870 -1.760297 13 1 0 -1.391066 -2.404448 -0.260848 14 1 0 -2.755021 -1.225762 1.488727 15 1 0 -1.025638 -1.269528 1.986605 16 1 0 -2.685078 1.105351 1.644821 17 1 0 -0.923057 0.911516 2.142851 18 1 0 -1.348482 2.409715 -0.079413 19 1 0 -2.947075 1.407919 -1.643395 20 1 0 0.039282 -1.301908 0.643523 21 8 0 2.367646 -2.179068 -0.053111 22 8 0 2.231718 2.252448 -0.045386 23 1 0 -0.075049 1.135891 0.715560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3165801 0.7098724 0.5547966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8445109587 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001956 -0.004580 -0.002393 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.128722963628 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 6 -0.005845412 -0.002797435 -0.020993358 2 6 -0.039292267 -0.011863272 0.023920357 3 6 -0.000535908 0.009032076 0.008682777 4 6 -0.004406472 -0.011311810 0.011506006 5 6 -0.017752451 0.000767907 0.027142624 6 6 -0.004123488 -0.002177807 -0.022414806 7 6 0.068473093 0.042426993 0.010693608 8 6 -0.037115289 -0.013124928 0.026331332 9 8 0.001023193 -0.001987919 0.007898335 10 6 -0.024845245 0.003508249 0.025247998 11 6 0.043744457 -0.018945856 0.023435353 12 1 -0.001184051 -0.000374291 -0.000813256 13 1 -0.003822025 0.001985756 0.001469356 14 1 -0.001101560 0.000443898 0.001932672 15 1 0.007426861 -0.001457123 0.000894389 16 1 -0.000995124 0.001617553 -0.000524954 17 1 0.002418017 0.008233739 0.012277443 18 1 -0.003392805 -0.003134656 -0.002400277 19 1 -0.001223022 0.000082476 -0.000752562 20 1 0.008315937 0.002820564 -0.053375529 21 8 0.001741188 0.000046027 -0.001141602 22 8 0.000465642 -0.000166065 -0.001362660 23 1 0.012026732 -0.003624077 -0.077653245 ------------------------------------------------------------------- Cartesian Forces: Max 0.077653245 RMS 0.019861595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022385506 RMS 0.006192613 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 --- -0.03222 -0.01282 0.00052 0.00142 0.00431 Eigenvalues --- 0.00485 0.00714 0.00944 0.01052 0.01277 Eigenvalues --- 0.01440 0.01581 0.01679 0.01873 0.02068 Eigenvalues --- 0.02334 0.02491 0.02659 0.02987 0.03122 Eigenvalues --- 0.03265 0.03317 0.03433 0.03679 0.04010 Eigenvalues --- 0.04231 0.04744 0.05046 0.05328 0.06806 Eigenvalues --- 0.07414 0.07842 0.08694 0.09998 0.10295 Eigenvalues --- 0.11189 0.13211 0.15197 0.15689 0.17487 Eigenvalues --- 0.20583 0.25445 0.26071 0.26726 0.28325 Eigenvalues --- 0.29193 0.30874 0.31855 0.32281 0.32307 Eigenvalues --- 0.32843 0.33829 0.35252 0.35567 0.35639 Eigenvalues --- 0.37436 0.37902 0.38346 0.42168 0.52945 Eigenvalues --- 0.63934 1.16260 1.171591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D116 D112 1 0.52451 0.31200 0.23563 -0.22762 0.22541 D114 D96 A58 D25 A39 1 0.18592 0.18285 0.16015 -0.15568 -0.14734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00212 -0.05068 -0.05728 -0.03222 2 R2 -0.00168 0.00670 -0.00171 -0.01282 3 R3 0.00008 0.00302 0.00133 0.00052 4 R4 0.00323 -0.01376 -0.00784 0.00142 5 R5 -0.20529 0.52451 0.01005 0.00431 6 R6 0.00016 -0.01088 -0.00729 0.00485 7 R7 0.11810 0.09598 -0.00767 0.00714 8 R8 0.00168 0.00678 -0.00378 0.00944 9 R9 -0.00033 0.00332 0.00681 0.01052 10 R10 0.00063 0.00031 -0.00262 0.01277 11 R11 0.02519 -0.03126 0.01051 0.01440 12 R12 -0.00129 0.00138 -0.01703 0.01581 13 R13 0.01776 -0.01361 -0.00832 0.01679 14 R14 -0.00236 -0.03181 -0.00375 0.01873 15 R15 -0.20742 0.31200 0.01637 0.02068 16 R16 0.00038 -0.00363 -0.00772 0.02334 17 R17 0.09245 0.02246 -0.00429 0.02491 18 R18 0.00003 0.00273 -0.01190 0.02659 19 R19 -0.00250 -0.00759 0.00899 0.02987 20 R20 -0.00617 -0.04100 0.00394 0.03122 21 R21 0.01636 -0.02043 -0.00187 0.03265 22 R22 0.00494 0.00825 0.00012 0.03317 23 R23 0.00027 0.00096 -0.00363 0.03433 24 R24 0.00508 -0.00322 0.00421 0.03679 25 R25 -0.00774 -0.00484 0.01261 0.04010 26 R26 0.00013 0.00138 0.00835 0.04231 27 R27 0.00034 0.00383 0.00016 0.04744 28 R28 0.11770 -0.07412 0.00570 0.05046 29 A1 0.00094 0.01321 0.00121 0.05328 30 A2 -0.00103 0.00076 -0.00495 0.06806 31 A3 0.00008 -0.01384 -0.00517 0.07414 32 A4 -0.00133 0.01256 0.00571 0.07842 33 A5 -0.05076 0.02282 -0.00009 0.08694 34 A6 0.00061 0.03781 0.00278 0.09998 35 A7 -0.02004 -0.04934 -0.00048 0.10295 36 A8 0.03863 -0.06683 -0.00077 0.11189 37 A9 -0.00308 0.03463 -0.00044 0.13211 38 A10 0.02638 0.01082 -0.00458 0.15197 39 A11 0.01917 -0.04613 0.00239 0.15689 40 A12 0.00729 -0.01761 -0.00042 0.17487 41 A13 -0.00113 0.01358 -0.00038 0.20583 42 A14 -0.00075 -0.01313 -0.00733 0.25445 43 A15 0.00328 0.00612 0.00175 0.26071 44 A16 0.00510 -0.00595 0.01116 0.26726 45 A17 -0.00461 -0.00076 0.00168 0.28325 46 A18 -0.00183 -0.00020 -0.02153 0.29193 47 A19 -0.00627 0.01036 0.01755 0.30874 48 A20 0.00597 -0.00065 -0.01922 0.31855 49 A21 -0.01616 0.01798 0.00912 0.32281 50 A22 -0.00140 -0.00318 -0.00538 0.32307 51 A23 0.01609 -0.01709 -0.00027 0.32843 52 A24 0.00157 -0.00659 0.00817 0.33829 53 A25 -0.00088 0.00315 -0.00103 0.35252 54 A26 0.03417 -0.02952 0.01256 0.35567 55 A27 -0.00367 0.01000 -0.00606 0.35639 56 A28 0.02827 -0.00958 -0.01588 0.37436 57 A29 -0.04032 0.03911 -0.00951 0.37902 58 A30 -0.00221 0.01426 -0.00245 0.38346 59 A31 0.00900 -0.02878 -0.01148 0.42168 60 A32 0.01581 -0.03902 -0.01486 0.52945 61 A33 -0.01487 0.01149 -0.01741 0.63934 62 A34 -0.00380 0.01937 0.00003 1.16260 63 A35 0.00239 -0.01615 -0.00266 1.17159 64 A36 0.00143 -0.00326 0.000001000.00000 65 A37 0.02166 0.03329 0.000001000.00000 66 A38 0.02575 -0.05945 0.000001000.00000 67 A39 0.13200 -0.14734 0.000001000.00000 68 A40 -0.00282 -0.00277 0.000001000.00000 69 A41 -0.05338 0.11423 0.000001000.00000 70 A42 -0.00734 0.02445 0.000001000.00000 71 A43 -0.00359 0.00487 0.000001000.00000 72 A44 0.00185 -0.00027 0.000001000.00000 73 A45 0.00149 -0.00472 0.000001000.00000 74 A46 0.00361 -0.01181 0.000001000.00000 75 A47 -0.01115 -0.00387 0.000001000.00000 76 A48 0.00367 0.00513 0.000001000.00000 77 A49 0.00617 -0.00025 0.000001000.00000 78 A50 0.01427 0.01033 0.000001000.00000 79 A51 0.00269 -0.03689 0.000001000.00000 80 A52 0.12044 -0.10374 0.000001000.00000 81 A53 0.01060 0.01418 0.000001000.00000 82 A54 0.00452 -0.00129 0.000001000.00000 83 A55 -0.03501 0.04458 0.000001000.00000 84 A56 0.01669 0.01745 0.000001000.00000 85 A57 -0.15581 0.23563 0.000001000.00000 86 A58 -0.15186 0.16015 0.000001000.00000 87 A59 -0.04642 -0.01004 0.000001000.00000 88 A60 -0.09549 0.09773 0.000001000.00000 89 D1 0.00717 -0.03385 0.000001000.00000 90 D2 -0.01179 0.02788 0.000001000.00000 91 D3 0.00283 0.04065 0.000001000.00000 92 D4 -0.03919 -0.06461 0.000001000.00000 93 D5 0.00757 -0.03850 0.000001000.00000 94 D6 -0.01140 0.02323 0.000001000.00000 95 D7 0.00322 0.03600 0.000001000.00000 96 D8 -0.03880 -0.06926 0.000001000.00000 97 D9 0.00236 -0.00355 0.000001000.00000 98 D10 0.00155 -0.00088 0.000001000.00000 99 D11 0.00191 0.00179 0.000001000.00000 100 D12 0.00110 0.00446 0.000001000.00000 101 D13 -0.00702 0.04461 0.000001000.00000 102 D14 -0.00190 0.03732 0.000001000.00000 103 D15 -0.00267 0.03290 0.000001000.00000 104 D16 -0.04627 0.04273 0.000001000.00000 105 D17 -0.04115 0.03544 0.000001000.00000 106 D18 -0.04193 0.03102 0.000001000.00000 107 D19 -0.00507 -0.03049 0.000001000.00000 108 D20 0.00005 -0.03778 0.000001000.00000 109 D21 -0.00073 -0.04220 0.000001000.00000 110 D22 -0.02418 -0.00551 0.000001000.00000 111 D23 -0.01906 -0.01280 0.000001000.00000 112 D24 -0.01983 -0.01723 0.000001000.00000 113 D25 0.18339 -0.15568 0.000001000.00000 114 D26 0.01925 -0.03172 0.000001000.00000 115 D27 0.01794 -0.00032 0.000001000.00000 116 D28 0.18578 -0.13911 0.000001000.00000 117 D29 0.02165 -0.01515 0.000001000.00000 118 D30 0.02034 0.01626 0.000001000.00000 119 D31 0.16248 -0.12638 0.000001000.00000 120 D32 -0.00166 -0.00242 0.000001000.00000 121 D33 -0.00297 0.02899 0.000001000.00000 122 D34 0.04844 0.07557 0.000001000.00000 123 D35 0.00429 0.02979 0.000001000.00000 124 D36 0.01053 -0.01023 0.000001000.00000 125 D37 0.00486 -0.02161 0.000001000.00000 126 D38 0.00279 -0.01930 0.000001000.00000 127 D39 -0.00168 -0.01705 0.000001000.00000 128 D40 0.00318 -0.01026 0.000001000.00000 129 D41 0.00111 -0.00795 0.000001000.00000 130 D42 -0.00336 -0.00570 0.000001000.00000 131 D43 0.00525 -0.00597 0.000001000.00000 132 D44 0.00318 -0.00366 0.000001000.00000 133 D45 -0.00129 -0.00141 0.000001000.00000 134 D46 0.00244 -0.01952 0.000001000.00000 135 D47 0.03208 -0.05087 0.000001000.00000 136 D48 -0.00296 0.00574 0.000001000.00000 137 D49 -0.00762 0.01158 0.000001000.00000 138 D50 -0.00018 -0.02308 0.000001000.00000 139 D51 0.02946 -0.05443 0.000001000.00000 140 D52 -0.00559 0.00218 0.000001000.00000 141 D53 -0.01024 0.00802 0.000001000.00000 142 D54 -0.01219 -0.00052 0.000001000.00000 143 D55 0.01744 -0.03186 0.000001000.00000 144 D56 -0.01760 0.02475 0.000001000.00000 145 D57 -0.02225 0.03058 0.000001000.00000 146 D58 0.00897 -0.01925 0.000001000.00000 147 D59 0.01837 -0.03427 0.000001000.00000 148 D60 0.00781 -0.01334 0.000001000.00000 149 D61 -0.00531 0.02711 0.000001000.00000 150 D62 -0.00455 0.02448 0.000001000.00000 151 D63 0.01533 0.01289 0.000001000.00000 152 D64 0.01610 0.01026 0.000001000.00000 153 D65 0.00104 0.00451 0.000001000.00000 154 D66 0.00180 0.00188 0.000001000.00000 155 D67 0.04970 0.01261 0.000001000.00000 156 D68 0.05046 0.00998 0.000001000.00000 157 D69 -0.01977 0.02233 0.000001000.00000 158 D70 -0.18681 0.09138 0.000001000.00000 159 D71 -0.04462 0.05163 0.000001000.00000 160 D72 -0.02216 0.01975 0.000001000.00000 161 D73 -0.18920 0.08880 0.000001000.00000 162 D74 -0.04700 0.04905 0.000001000.00000 163 D75 0.00121 0.00132 0.000001000.00000 164 D76 -0.16583 0.07037 0.000001000.00000 165 D77 -0.02364 0.03062 0.000001000.00000 166 D78 -0.03179 0.04657 0.000001000.00000 167 D79 0.02262 -0.02403 0.000001000.00000 168 D80 -0.07564 0.04742 0.000001000.00000 169 D81 -0.02123 -0.02318 0.000001000.00000 170 D82 -0.03074 0.05340 0.000001000.00000 171 D83 0.02367 -0.01721 0.000001000.00000 172 D84 -0.16959 0.13284 0.000001000.00000 173 D85 -0.17349 0.13078 0.000001000.00000 174 D86 -0.00317 0.00197 0.000001000.00000 175 D87 -0.00707 -0.00008 0.000001000.00000 176 D88 0.01800 -0.05144 0.000001000.00000 177 D89 0.01410 -0.05349 0.000001000.00000 178 D90 -0.00373 0.00482 0.000001000.00000 179 D91 0.10347 -0.04835 0.000001000.00000 180 D92 0.13705 -0.10832 0.000001000.00000 181 D93 -0.09278 0.04997 0.000001000.00000 182 D94 0.01442 -0.00320 0.000001000.00000 183 D95 0.04800 -0.06317 0.000001000.00000 184 D96 -0.15557 0.18285 0.000001000.00000 185 D97 -0.04838 0.12968 0.000001000.00000 186 D98 -0.01480 0.06970 0.000001000.00000 187 D99 0.05429 -0.08402 0.000001000.00000 188 D100 0.08105 -0.13264 0.000001000.00000 189 D101 -0.00991 0.00107 0.000001000.00000 190 D102 -0.00683 0.00259 0.000001000.00000 191 D103 0.01844 -0.00471 0.000001000.00000 192 D104 0.00654 0.00456 0.000001000.00000 193 D105 0.14299 -0.06398 0.000001000.00000 194 D106 -0.02028 0.00335 0.000001000.00000 195 D107 -0.02625 0.02313 0.000001000.00000 196 D108 0.15850 -0.07599 0.000001000.00000 197 D109 -0.00477 -0.00867 0.000001000.00000 198 D110 -0.01074 0.01111 0.000001000.00000 199 D111 -0.05843 0.02427 0.000001000.00000 200 D112 -0.35860 0.22541 0.000001000.00000 201 D113 -0.05311 -0.01521 0.000001000.00000 202 D114 -0.35328 0.18592 0.000001000.00000 203 D115 -0.02955 0.02955 0.000001000.00000 204 D116 0.30692 -0.22762 0.000001000.00000 RFO step: Lambda0=4.339465846D-02 Lambda=-3.80583937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.02565964 RMS(Int)= 0.00169942 Iteration 2 RMS(Cart)= 0.00140059 RMS(Int)= 0.00061404 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00061403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84756 -0.02211 0.00000 -0.04112 -0.04093 2.80663 R2 2.53903 -0.00847 0.00000 -0.00050 -0.00023 2.53880 R3 2.06732 -0.00022 0.00000 0.00250 0.00250 2.06982 R4 2.91452 0.00391 0.00000 -0.01333 -0.01372 2.90080 R5 3.25594 -0.02102 0.00000 0.22486 0.22460 3.48054 R6 2.11410 -0.00187 0.00000 -0.00928 -0.00928 2.10482 R7 3.06970 0.01461 0.00000 0.10764 0.10878 3.17848 R8 2.89428 -0.00079 0.00000 0.00319 0.00322 2.89750 R9 2.11270 0.00041 0.00000 0.00248 0.00248 2.11518 R10 2.11971 0.00171 0.00000 0.00100 0.00100 2.12071 R11 3.00514 -0.00210 0.00000 -0.01060 -0.01023 2.99491 R12 2.10558 -0.00039 0.00000 -0.00081 -0.00081 2.10477 R13 2.15223 0.01230 0.00000 0.00423 0.00458 2.15681 R14 2.83911 -0.02239 0.00000 -0.02290 -0.02286 2.81625 R15 3.19356 -0.01393 0.00000 0.01862 0.01848 3.21204 R16 2.11576 -0.00318 0.00000 -0.00248 -0.00248 2.11328 R17 2.81488 0.00201 0.00000 0.02427 0.02432 2.83920 R18 2.06699 -0.00032 0.00000 0.00217 0.00217 2.06916 R19 2.84193 -0.01006 0.00000 -0.01106 -0.01116 2.83077 R20 2.90498 -0.00993 0.00000 -0.02309 -0.02339 2.88159 R21 2.13764 0.01390 0.00000 0.00251 0.00028 2.13792 R22 2.64968 -0.00915 0.00000 0.00193 0.00192 2.65160 R23 2.30698 0.00023 0.00000 0.00077 0.00077 2.30776 R24 2.64951 -0.00654 0.00000 -0.00349 -0.00338 2.64613 R25 2.81338 -0.01073 0.00000 -0.00526 -0.00521 2.80817 R26 2.30599 0.00032 0.00000 0.00072 0.00072 2.30671 R27 2.11175 0.01647 0.00000 0.01286 0.01314 2.12489 R28 3.16585 0.00203 0.00000 -0.04731 -0.04719 3.11866 A1 1.99995 0.00362 0.00000 0.00843 0.00835 2.00830 A2 2.08236 -0.00237 0.00000 0.00133 0.00135 2.08370 A3 2.20047 -0.00123 0.00000 -0.00964 -0.00959 2.19088 A4 1.86226 -0.00181 0.00000 0.01708 0.01772 1.87998 A5 2.01319 -0.00821 0.00000 -0.02598 -0.02705 1.98614 A6 1.96658 0.00001 0.00000 0.02584 0.02358 1.99016 A7 2.62940 -0.00228 0.00000 -0.05140 -0.05256 2.57684 A8 1.81330 0.00786 0.00000 -0.02863 -0.02784 1.78546 A9 1.92964 0.00232 0.00000 0.03758 0.03677 1.96641 A10 1.31228 0.00317 0.00000 0.01201 0.01240 1.32468 A11 1.87274 0.00075 0.00000 -0.02633 -0.02595 1.84679 A12 1.62284 0.00099 0.00000 -0.00639 -0.00731 1.61554 A13 1.92431 -0.00272 0.00000 0.00771 0.00717 1.93148 A14 1.90291 0.00083 0.00000 -0.00866 -0.00844 1.89446 A15 1.92076 0.00280 0.00000 0.00762 0.00772 1.92848 A16 1.94141 0.00129 0.00000 0.00001 0.00017 1.94158 A17 1.90653 -0.00037 0.00000 -0.00352 -0.00341 1.90313 A18 1.86714 -0.00173 0.00000 -0.00335 -0.00343 1.86371 A19 1.90046 -0.00067 0.00000 0.00585 0.00597 1.90643 A20 1.93880 0.00066 0.00000 0.00171 0.00155 1.94035 A21 1.82590 -0.00119 0.00000 -0.00445 -0.00442 1.82148 A22 1.89930 -0.00164 0.00000 -0.00165 -0.00163 1.89767 A23 1.98600 0.00133 0.00000 -0.00355 -0.00365 1.98235 A24 1.91302 0.00157 0.00000 0.00220 0.00228 1.91529 A25 1.86254 0.00016 0.00000 0.00413 0.00416 1.86669 A26 1.76197 0.00576 0.00000 -0.00169 -0.00159 1.76037 A27 1.93774 0.00128 0.00000 0.01208 0.01194 1.94968 A28 1.23938 0.00032 0.00000 -0.00733 -0.00731 1.23206 A29 2.00908 -0.00979 0.00000 0.00021 -0.00003 2.00905 A30 1.94133 0.00241 0.00000 0.00242 0.00252 1.94385 A31 2.61504 -0.00161 0.00000 -0.00429 -0.00448 2.61056 A32 1.94141 0.00068 0.00000 -0.01560 -0.01561 1.92580 A33 1.69218 -0.00155 0.00000 -0.00033 -0.00032 1.69186 A34 1.98939 0.00305 0.00000 0.01435 0.01413 2.00352 A35 2.20560 -0.00117 0.00000 -0.01199 -0.01189 2.19371 A36 2.08808 -0.00187 0.00000 -0.00236 -0.00224 2.08585 A37 2.59407 0.00104 0.00000 0.02933 0.02929 2.62336 A38 1.82914 0.00172 0.00000 -0.03011 -0.03027 1.79887 A39 1.14516 0.01320 0.00000 -0.03238 -0.03250 1.11266 A40 1.79482 0.00112 0.00000 0.00077 0.00104 1.79585 A41 1.57437 -0.00657 0.00000 0.04553 0.04587 1.62024 A42 1.96453 -0.00159 0.00000 0.00589 0.00564 1.97017 A43 1.93171 0.00001 0.00000 0.00097 0.00077 1.93248 A44 2.32728 0.00026 0.00000 0.00262 0.00271 2.32999 A45 2.02157 -0.00021 0.00000 -0.00322 -0.00312 2.01845 A46 1.92628 -0.00148 0.00000 -0.00577 -0.00580 1.92048 A47 1.89559 0.00106 0.00000 -0.00373 -0.00375 1.89185 A48 2.03198 -0.00141 0.00000 0.00210 0.00208 2.03406 A49 2.35082 0.00045 0.00000 0.00248 0.00247 2.35329 A50 1.93523 0.00187 0.00000 0.02589 0.02588 1.96111 A51 2.46301 0.00123 0.00000 -0.02297 -0.02338 2.43963 A52 1.04799 0.00461 0.00000 0.00374 0.00376 1.05175 A53 1.86273 -0.00111 0.00000 0.00490 0.00469 1.86742 A54 2.00353 0.00066 0.00000 0.00464 0.00455 2.00808 A55 1.66502 0.00193 0.00000 0.00716 0.00797 1.67299 A56 1.33336 -0.00315 0.00000 0.01264 0.01266 1.34602 A57 1.30941 -0.01954 0.00000 0.07222 0.07194 1.38135 A58 1.38602 -0.01294 0.00000 -0.00341 -0.00356 1.38246 A59 1.62326 0.00319 0.00000 0.00411 0.00416 1.62742 A60 2.59110 -0.00415 0.00000 0.00672 0.00670 2.59780 D1 1.02450 0.00067 0.00000 -0.02507 -0.02596 0.99854 D2 -0.97922 -0.00334 0.00000 0.01329 0.01147 -0.96775 D3 -3.13784 0.00234 0.00000 0.04886 0.04930 -3.08854 D4 -0.53529 -0.00200 0.00000 -0.06573 -0.06324 -0.59852 D5 -2.08821 0.00047 0.00000 -0.02920 -0.02987 -2.11809 D6 2.19125 -0.00354 0.00000 0.00916 0.00755 2.19880 D7 0.03263 0.00213 0.00000 0.04473 0.04538 0.07801 D8 2.63519 -0.00221 0.00000 -0.06986 -0.06716 2.56803 D9 0.01826 -0.00013 0.00000 0.00124 0.00212 0.02038 D10 -3.10677 -0.00090 0.00000 0.00077 0.00143 -3.10534 D11 3.12869 0.00008 0.00000 0.00594 0.00655 3.13525 D12 0.00366 -0.00069 0.00000 0.00547 0.00587 0.00953 D13 -0.99418 0.00092 0.00000 0.03190 0.03241 -0.96177 D14 1.14188 0.00132 0.00000 0.03118 0.03166 1.17354 D15 -3.09845 0.00132 0.00000 0.02642 0.02695 -3.07150 D16 1.14069 -0.00537 0.00000 -0.00439 -0.00439 1.13630 D17 -3.00643 -0.00497 0.00000 -0.00510 -0.00515 -3.01157 D18 -0.96357 -0.00497 0.00000 -0.00986 -0.00985 -0.97343 D19 -3.13829 0.00068 0.00000 -0.03321 -0.03358 3.11132 D20 -1.00222 0.00108 0.00000 -0.03392 -0.03433 -1.03655 D21 1.04063 0.00108 0.00000 -0.03868 -0.03904 1.00159 D22 1.61583 -0.00099 0.00000 -0.02026 -0.02034 1.59549 D23 -2.53129 -0.00059 0.00000 -0.02098 -0.02109 -2.55238 D24 -0.48844 -0.00059 0.00000 -0.02573 -0.02580 -0.51424 D25 -2.73627 0.01580 0.00000 -0.01529 -0.01393 -2.75020 D26 0.91112 0.00104 0.00000 -0.00492 -0.00319 0.90792 D27 2.80330 0.00030 0.00000 0.00920 0.01237 2.81567 D28 1.51525 0.01708 0.00000 -0.00417 -0.00478 1.51047 D29 -1.12055 0.00232 0.00000 0.00620 0.00596 -1.11459 D30 0.77163 0.00158 0.00000 0.02032 0.02152 0.79316 D31 -0.52900 0.01037 0.00000 -0.02166 -0.02253 -0.55154 D32 3.11838 -0.00438 0.00000 -0.01129 -0.01179 3.10659 D33 -1.27262 -0.00512 0.00000 0.00283 0.00378 -1.26885 D34 -0.65858 0.00080 0.00000 0.08145 0.07935 -0.57923 D35 -2.36596 -0.00113 0.00000 0.02431 0.02507 -2.34088 D36 1.98888 -0.00314 0.00000 -0.01575 -0.01421 1.97467 D37 0.03228 0.00250 0.00000 -0.01514 -0.01511 0.01717 D38 2.12365 0.00045 0.00000 -0.01239 -0.01231 2.11134 D39 -2.09691 0.00196 0.00000 -0.01149 -0.01139 -2.10830 D40 -2.08096 0.00243 0.00000 -0.00943 -0.00940 -2.09036 D41 0.01041 0.00038 0.00000 -0.00667 -0.00661 0.00380 D42 2.07303 0.00189 0.00000 -0.00578 -0.00569 2.06735 D43 2.14506 0.00401 0.00000 -0.00311 -0.00318 2.14188 D44 -2.04676 0.00196 0.00000 -0.00036 -0.00038 -2.04714 D45 0.01587 0.00347 0.00000 0.00054 0.00054 0.01641 D46 0.95279 -0.00418 0.00000 -0.01751 -0.01778 0.93501 D47 -1.15255 0.00404 0.00000 -0.01862 -0.01868 -1.17123 D48 3.07100 -0.00039 0.00000 -0.00486 -0.00485 3.06615 D49 -1.63647 -0.00246 0.00000 -0.01216 -0.01222 -1.64869 D50 -1.16291 -0.00359 0.00000 -0.02213 -0.02231 -1.18521 D51 3.01494 0.00464 0.00000 -0.02324 -0.02321 2.99173 D52 0.95530 0.00020 0.00000 -0.00948 -0.00938 0.94592 D53 2.53103 -0.00186 0.00000 -0.01678 -0.01675 2.51427 D54 2.98176 -0.00531 0.00000 -0.02131 -0.02155 2.96021 D55 0.87642 0.00291 0.00000 -0.02243 -0.02245 0.85397 D56 -1.18322 -0.00152 0.00000 -0.00867 -0.00862 -1.19184 D57 0.39250 -0.00359 0.00000 -0.01597 -0.01600 0.37651 D58 1.73489 0.00184 0.00000 0.00956 0.00989 1.74478 D59 -0.33723 0.00271 0.00000 0.00722 0.00743 -0.32980 D60 -2.46819 0.00274 0.00000 0.01020 0.01039 -2.45780 D61 -1.02467 -0.00051 0.00000 0.02086 0.02092 -1.00374 D62 2.10158 0.00020 0.00000 0.02118 0.02145 2.12303 D63 0.91424 0.00165 0.00000 0.02147 0.02155 0.93578 D64 -2.24270 0.00237 0.00000 0.02179 0.02207 -2.22063 D65 -3.14059 -0.00360 0.00000 0.00204 0.00206 -3.13853 D66 -0.01434 -0.00288 0.00000 0.00236 0.00258 -0.01176 D67 0.38604 0.00034 0.00000 0.01317 0.01332 0.39936 D68 -2.77089 0.00106 0.00000 0.01349 0.01385 -2.75705 D69 1.13016 -0.00162 0.00000 0.00700 0.00720 1.13736 D70 -1.74173 -0.01340 0.00000 -0.04333 -0.04294 -1.78466 D71 -0.74343 -0.00251 0.00000 0.01327 0.01332 -0.73011 D72 -0.86774 -0.00112 0.00000 0.00304 0.00325 -0.86449 D73 2.54355 -0.01289 0.00000 -0.04730 -0.04688 2.49667 D74 -2.74134 -0.00200 0.00000 0.00931 0.00937 -2.73196 D75 -3.09606 0.00327 0.00000 0.01340 0.01351 -3.08255 D76 0.31524 -0.00851 0.00000 -0.03693 -0.03662 0.27861 D77 1.31353 0.00238 0.00000 0.01967 0.01963 1.33317 D78 2.36237 -0.00149 0.00000 0.01144 0.01155 2.37392 D79 -0.24058 0.00098 0.00000 0.00488 0.00499 -0.23559 D80 0.77830 -0.00287 0.00000 0.01430 0.01422 0.79251 D81 -1.82465 -0.00040 0.00000 0.00774 0.00766 -1.81700 D82 -2.00284 0.00037 0.00000 0.02428 0.02429 -1.97855 D83 1.67739 0.00284 0.00000 0.01772 0.01773 1.69513 D84 -2.61354 -0.01368 0.00000 0.00842 0.00864 -2.60490 D85 0.44471 -0.01276 0.00000 0.01406 0.01438 0.45909 D86 0.02691 0.00103 0.00000 -0.00629 -0.00636 0.02056 D87 3.08516 0.00195 0.00000 -0.00065 -0.00061 3.08455 D88 -1.94917 0.00419 0.00000 -0.02380 -0.02430 -1.97348 D89 1.10907 0.00511 0.00000 -0.01816 -0.01856 1.09051 D90 -0.01875 0.00010 0.00000 -0.00388 -0.00456 -0.02331 D91 2.94731 0.00799 0.00000 0.02309 0.02337 2.97068 D92 1.12690 0.00603 0.00000 0.00994 0.00931 1.13620 D93 -2.89869 -0.00742 0.00000 -0.01171 -0.01254 -2.91123 D94 0.06737 0.00046 0.00000 0.01527 0.01539 0.08276 D95 -1.75304 -0.00149 0.00000 0.00211 0.00133 -1.75171 D96 -1.22911 -0.01469 0.00000 0.04104 0.04091 -1.18820 D97 1.73695 -0.00680 0.00000 0.06802 0.06884 1.80579 D98 -0.08346 -0.00875 0.00000 0.05486 0.05479 -0.02868 D99 -2.78145 0.00570 0.00000 -0.02808 -0.02805 -2.80950 D100 1.68647 0.00747 0.00000 -0.04908 -0.05013 1.63634 D101 -0.11899 -0.00206 0.00000 -0.00542 -0.00539 -0.12438 D102 3.08991 -0.00283 0.00000 -0.01024 -0.01028 3.07963 D103 0.16210 0.00246 0.00000 0.01490 0.01485 0.17695 D104 -3.06898 0.00346 0.00000 0.02297 0.02281 -3.04617 D105 2.73815 0.00999 0.00000 0.03176 0.03114 2.76929 D106 -0.14048 -0.00176 0.00000 -0.01951 -0.01961 -0.16009 D107 1.91761 -0.00059 0.00000 -0.01041 -0.01025 1.90736 D108 -0.29062 0.00886 0.00000 0.02173 0.02124 -0.26938 D109 3.11393 -0.00289 0.00000 -0.02955 -0.02950 3.08443 D110 -1.11116 -0.00172 0.00000 -0.02045 -0.02014 -1.13131 D111 -1.75883 -0.00359 0.00000 -0.03034 -0.03034 -1.78917 D112 -0.39198 -0.01712 0.00000 -0.03155 -0.03172 -0.42371 D113 2.58305 -0.00355 0.00000 -0.04102 -0.04130 2.54175 D114 -2.33329 -0.01707 0.00000 -0.04224 -0.04268 -2.37597 D115 0.32960 -0.00327 0.00000 -0.01059 -0.01063 0.31897 D116 -0.97180 0.01502 0.00000 -0.00815 -0.00799 -0.97979 Item Value Threshold Converged? Maximum Force 0.022386 0.000450 NO RMS Force 0.006193 0.000300 NO Maximum Displacement 0.109231 0.001800 NO RMS Displacement 0.026700 0.001200 NO Predicted change in Energy= 8.201564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777951 -0.657834 1.198947 2 6 0 1.154704 -1.328222 -0.071671 3 6 0 2.535778 -0.801604 -0.485974 4 6 0 2.526894 0.729082 -0.574843 5 6 0 1.088765 1.266454 -0.181497 6 6 0 0.756529 0.684568 1.149671 7 6 0 0.104578 -0.846299 -1.506000 8 6 0 -0.452732 -1.135347 -2.866073 9 8 0 -0.674402 0.055051 -3.575076 10 6 0 -0.460384 1.158086 -2.739450 11 6 0 0.160991 0.677272 -1.478116 12 1 0 0.568115 -1.265625 2.085653 13 1 0 1.115200 -2.440432 -0.026693 14 1 0 3.291365 -1.160301 0.257847 15 1 0 2.835058 -1.224412 -1.481498 16 1 0 3.277177 1.176542 0.116101 17 1 0 2.817513 0.951618 -1.655891 18 1 0 1.057180 2.384044 -0.157157 19 1 0 0.535095 1.351181 1.989624 20 1 0 1.102352 -1.319012 -1.752811 21 8 0 -0.676891 -2.166389 -3.480941 22 8 0 -0.720533 2.255232 -3.206998 23 1 0 1.175890 1.119870 -1.674230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485204 0.000000 3 C 2.439177 1.535037 0.000000 4 C 2.851082 2.523606 1.533290 0.000000 5 C 2.388539 2.597836 2.542325 1.584836 0.000000 6 C 1.343477 2.387791 2.837212 2.471866 1.490296 7 C 2.793866 1.841823 2.636889 3.035869 2.680794 8 C 4.273989 3.229510 3.835029 4.195713 3.918138 9 O 5.040717 4.187233 4.536703 4.438921 4.011562 10 C 4.510211 3.988393 4.230311 3.713947 2.992445 11 C 3.054474 2.643399 2.968339 2.532999 1.699741 12 H 1.095303 2.236527 3.271128 3.859263 3.438382 13 H 2.189426 1.113821 2.216921 3.512716 3.710211 14 H 2.730456 2.168433 1.119305 2.201717 3.306601 15 H 3.426001 2.195901 1.122232 2.175575 3.308165 16 H 3.283842 3.288463 2.196640 1.113799 2.210384 17 H 3.860084 3.236102 2.126469 1.141336 2.293802 18 H 3.342157 3.714531 3.527425 2.252426 1.118301 19 H 2.172623 3.436866 3.842629 3.306170 2.242208 20 H 3.042247 1.681980 1.981741 2.758917 3.025533 21 O 5.127734 3.959847 4.599317 5.205133 5.078217 22 O 5.490333 5.117414 5.229894 4.450074 3.661270 23 H 3.402019 2.926055 2.636913 1.785099 1.502441 6 7 8 9 10 6 C 0.000000 7 C 3.133877 0.000000 8 C 4.571718 1.497979 0.000000 9 O 4.976655 2.387534 1.403165 0.000000 10 C 4.102482 2.420360 2.296938 1.400272 0.000000 11 C 2.694436 1.524871 2.364037 2.341428 1.486019 12 H 2.171362 3.645637 5.057538 5.944063 5.496708 13 H 3.358289 2.398117 3.496246 4.692669 4.773976 14 H 3.259492 3.655867 4.876244 5.647627 5.332385 15 H 3.858438 2.756646 3.568550 4.282103 4.256604 16 H 2.768388 4.097375 5.305696 5.522455 4.703603 17 H 3.491440 3.258066 4.063800 4.084186 3.458517 18 H 2.164812 3.627940 4.690861 4.483833 3.236389 19 H 1.094955 4.151343 5.544043 5.840267 4.836569 20 H 3.543774 1.131339 1.921294 2.892327 3.090569 21 O 5.623631 2.500745 1.221212 2.223435 3.413036 22 O 4.860995 3.632313 3.418183 2.231234 1.220659 23 H 2.887867 2.245403 3.026368 2.858433 1.952831 11 12 13 14 15 11 C 0.000000 12 H 4.079344 0.000000 13 H 3.568925 2.478201 0.000000 14 H 4.023616 3.281472 2.540746 0.000000 15 H 3.281318 4.226736 2.559898 1.799346 0.000000 16 H 3.535734 4.145157 4.216282 2.341181 2.917597 17 H 2.676561 4.896439 4.130153 2.889140 2.183077 18 H 2.336912 4.311550 4.826589 4.210249 4.235055 19 H 3.552369 2.618776 4.333403 4.111401 4.896141 20 H 2.224134 3.875831 2.058454 2.976527 1.756369 21 O 3.577676 5.774806 3.901093 5.544169 4.149565 22 O 2.501215 6.486078 5.961000 6.306056 5.265691 23 H 1.124444 4.494074 3.923495 3.661602 2.878479 16 17 18 19 20 16 H 0.000000 17 H 1.844407 0.000000 18 H 2.541873 2.719710 0.000000 19 H 3.325597 4.319590 2.438861 0.000000 20 H 3.801379 2.847268 4.032466 4.632227 0.000000 21 O 6.304646 5.026295 5.895845 6.615836 2.621105 22 O 5.309261 4.077146 3.532477 5.422065 4.267645 23 H 2.761142 1.650324 1.978318 3.726654 2.441256 21 22 23 21 O 0.000000 22 O 4.430314 0.000000 23 H 4.182882 2.689767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344878 -0.586670 -1.135504 2 6 0 -1.449562 -1.303408 -0.191826 3 6 0 -1.795732 -0.834132 1.228134 4 6 0 -1.704874 0.693033 1.330550 5 6 0 -1.304632 1.288088 -0.082752 6 6 0 -2.282868 0.753873 -1.072020 7 6 0 0.323062 -0.826222 -0.341527 8 6 0 1.775035 -1.133556 -0.138400 9 8 0 2.505463 0.043809 0.083315 10 6 0 1.684983 1.161472 -0.112653 11 6 0 0.280152 0.694851 -0.242903 12 1 0 -3.003781 -1.162884 -1.793922 13 1 0 -1.475254 -2.412075 -0.295720 14 1 0 -2.823515 -1.197241 1.482416 15 1 0 -1.095684 -1.293484 1.975350 16 1 0 -2.679265 1.134082 1.641332 17 1 0 -0.922699 0.876396 2.141246 18 1 0 -1.302165 2.406360 -0.075066 19 1 0 -2.887388 1.450010 -1.662676 20 1 0 0.022299 -1.338155 0.621486 21 8 0 2.411408 -2.172959 -0.060753 22 8 0 2.226922 2.253502 -0.051146 23 1 0 -0.067001 1.098203 0.747635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3181903 0.6979427 0.5475516 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 460.6485677686 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002536 0.002009 0.001697 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) = 0.130527284475 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 6 -0.008203320 -0.002615205 -0.012908932 2 6 -0.029495774 -0.011638906 0.014311844 3 6 -0.002695589 0.007496432 0.005603091 4 6 -0.002963109 -0.011959136 0.010121098 5 6 -0.019635642 0.000166563 0.018100298 6 6 -0.005730613 -0.000543529 -0.014213963 7 6 0.069166296 0.038770439 0.007906854 8 6 -0.036241118 -0.016008639 0.024063830 9 8 -0.000040760 -0.002007804 0.005884927 10 6 -0.025091951 0.005096585 0.023397461 11 6 0.049004811 -0.012251041 0.027620346 12 1 -0.001562970 -0.000339167 -0.000621446 13 1 -0.003358107 0.002094873 -0.000919751 14 1 -0.001039719 0.000782793 0.001734375 15 1 0.005638222 -0.001442765 0.001220381 16 1 -0.000439239 0.001377170 -0.000549296 17 1 0.003244392 0.008162568 0.013210356 18 1 -0.002223996 -0.002258013 -0.002521834 19 1 -0.001557649 0.000090646 -0.000594811 20 1 0.003238679 0.002697098 -0.042291796 21 8 0.002110081 0.000267215 -0.001130355 22 8 0.000901812 -0.000068250 -0.001411690 23 1 0.006975264 -0.005869928 -0.076010988 ------------------------------------------------------------------- Cartesian Forces: Max 0.076010988 RMS 0.018576750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020737640 RMS 0.005305781 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01704 -0.01516 0.00086 0.00135 0.00424 Eigenvalues --- 0.00458 0.00708 0.00921 0.01040 0.01265 Eigenvalues --- 0.01441 0.01580 0.01778 0.01882 0.02019 Eigenvalues --- 0.02332 0.02519 0.02629 0.03005 0.03125 Eigenvalues --- 0.03268 0.03316 0.03418 0.03682 0.04030 Eigenvalues --- 0.04325 0.04758 0.05047 0.05305 0.06818 Eigenvalues --- 0.07430 0.07835 0.08714 0.10006 0.10298 Eigenvalues --- 0.11199 0.13226 0.15210 0.15698 0.17631 Eigenvalues --- 0.20585 0.25637 0.26148 0.26887 0.28332 Eigenvalues --- 0.29187 0.30971 0.31880 0.32310 0.32357 Eigenvalues --- 0.32855 0.33838 0.35264 0.35564 0.35699 Eigenvalues --- 0.37487 0.37925 0.38350 0.42200 0.52944 Eigenvalues --- 0.63932 1.16261 1.171591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D112 D116 D114 1 0.40915 0.34981 0.28670 -0.24910 0.23207 A57 A58 D96 A39 D92 1 0.21922 0.19370 0.18430 -0.14780 -0.13681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00216 -0.02663 -0.05580 -0.01704 2 R2 -0.00096 0.00446 -0.00340 -0.01516 3 R3 0.00042 0.00262 -0.00880 0.00086 4 R4 -0.00006 -0.01959 0.01130 0.00135 5 R5 -0.17106 0.40915 0.01405 0.00424 6 R6 -0.00109 -0.01105 -0.01005 0.00458 7 R7 0.13277 0.00839 -0.00450 0.00708 8 R8 0.00214 0.00319 -0.00450 0.00921 9 R9 0.00000 0.00358 0.00562 0.01040 10 R10 0.00076 -0.00086 -0.00110 0.01265 11 R11 0.02527 -0.02349 0.00744 0.01441 12 R12 -0.00140 0.00333 0.01233 0.01580 13 R13 0.01973 -0.00185 -0.00095 0.01778 14 R14 -0.00606 -0.02803 -0.00281 0.01882 15 R15 -0.20604 0.34981 0.01435 0.02019 16 R16 0.00004 -0.00598 -0.00672 0.02332 17 R17 0.09480 -0.00949 -0.00466 0.02519 18 R18 0.00033 0.00237 -0.01012 0.02629 19 R19 -0.00376 -0.00507 0.00604 0.03005 20 R20 -0.00911 -0.04523 0.00416 0.03125 21 R21 0.01195 -0.04041 0.00135 0.03268 22 R22 0.00427 0.00520 0.00042 0.03316 23 R23 0.00037 0.00078 -0.00412 0.03418 24 R24 0.00419 0.00178 -0.00387 0.03682 25 R25 -0.00851 -0.00918 -0.00768 0.04030 26 R26 0.00023 0.00142 0.00442 0.04325 27 R27 0.00217 -0.00073 0.00018 0.04758 28 R28 0.11177 0.01504 0.00487 0.05047 29 A1 0.00305 0.01507 -0.00276 0.05305 30 A2 -0.00136 -0.00407 -0.00253 0.06818 31 A3 -0.00171 -0.01087 -0.00203 0.07430 32 A4 0.00246 0.01756 0.00536 0.07835 33 A5 -0.05636 0.02184 0.00017 0.08714 34 A6 0.00219 0.03193 0.00126 0.10006 35 A7 -0.02866 -0.03011 0.00013 0.10298 36 A8 0.03672 -0.05239 0.00048 0.11199 37 A9 0.00270 0.02070 -0.00012 0.13226 38 A10 0.02869 0.01515 -0.00302 0.15210 39 A11 0.01460 -0.04805 0.00119 0.15698 40 A12 0.00540 -0.03763 0.00361 0.17631 41 A13 -0.00072 0.01203 -0.00114 0.20585 42 A14 -0.00126 -0.01323 -0.00042 0.25637 43 A15 0.00403 0.00697 0.00500 0.26148 44 A16 0.00441 -0.00929 0.00526 0.26887 45 A17 -0.00402 0.00223 0.00049 0.28332 46 A18 -0.00238 0.00090 -0.01515 0.29187 47 A19 -0.00440 0.01029 0.00961 0.30971 48 A20 0.00537 -0.00139 -0.01302 0.31880 49 A21 -0.01691 0.02419 -0.00344 0.32310 50 A22 -0.00182 -0.00725 0.00633 0.32357 51 A23 0.01532 -0.00699 -0.00015 0.32855 52 A24 0.00226 -0.01770 0.00544 0.33838 53 A25 0.00038 0.00908 -0.00004 0.35264 54 A26 0.03360 -0.03027 0.00866 0.35564 55 A27 -0.00228 0.01073 0.00341 0.35699 56 A28 0.02680 0.00177 -0.00982 0.37487 57 A29 -0.04055 0.01559 -0.00686 0.37925 58 A30 -0.00162 0.02947 -0.00158 0.38350 59 A31 0.00835 -0.04666 -0.00732 0.42200 60 A32 0.01323 -0.03803 -0.01092 0.52944 61 A33 -0.01540 0.00455 -0.01224 0.63932 62 A34 -0.00261 0.01168 0.00028 1.16261 63 A35 0.00111 -0.01084 -0.00201 1.17159 64 A36 0.00150 -0.00083 0.000001000.00000 65 A37 0.02882 0.02041 0.000001000.00000 66 A38 0.01890 -0.04233 0.000001000.00000 67 A39 0.12714 -0.14780 0.000001000.00000 68 A40 -0.00371 -0.00192 0.000001000.00000 69 A41 -0.04904 0.11065 0.000001000.00000 70 A42 -0.00227 0.04031 0.000001000.00000 71 A43 -0.00267 0.00387 0.000001000.00000 72 A44 0.00183 -0.00235 0.000001000.00000 73 A45 0.00080 -0.00204 0.000001000.00000 74 A46 0.00241 -0.01058 0.000001000.00000 75 A47 -0.01177 -0.00389 0.000001000.00000 76 A48 0.00391 0.00273 0.000001000.00000 77 A49 0.00658 0.00108 0.000001000.00000 78 A50 0.01879 0.00126 0.000001000.00000 79 A51 -0.00641 -0.03033 0.000001000.00000 80 A52 0.12025 -0.13186 0.000001000.00000 81 A53 0.01131 0.01698 0.000001000.00000 82 A54 0.00427 0.00279 0.000001000.00000 83 A55 -0.03147 0.06312 0.000001000.00000 84 A56 0.01799 -0.01349 0.000001000.00000 85 A57 -0.14719 0.21922 0.000001000.00000 86 A58 -0.15131 0.19370 0.000001000.00000 87 A59 -0.04502 -0.01797 0.000001000.00000 88 A60 -0.09510 0.10834 0.000001000.00000 89 D1 0.00249 -0.03530 0.000001000.00000 90 D2 -0.01374 0.00602 0.000001000.00000 91 D3 0.00951 0.02833 0.000001000.00000 92 D4 -0.04566 -0.08115 0.000001000.00000 93 D5 0.00318 -0.04034 0.000001000.00000 94 D6 -0.01305 0.00098 0.000001000.00000 95 D7 0.01021 0.02330 0.000001000.00000 96 D8 -0.04496 -0.08619 0.000001000.00000 97 D9 0.00378 -0.00569 0.000001000.00000 98 D10 0.00315 -0.00651 0.000001000.00000 99 D11 0.00305 -0.00015 0.000001000.00000 100 D12 0.00242 -0.00097 0.000001000.00000 101 D13 -0.00147 0.05537 0.000001000.00000 102 D14 0.00272 0.04275 0.000001000.00000 103 D15 0.00138 0.03999 0.000001000.00000 104 D16 -0.04627 0.06189 0.000001000.00000 105 D17 -0.04207 0.04928 0.000001000.00000 106 D18 -0.04342 0.04652 0.000001000.00000 107 D19 -0.00809 -0.01395 0.000001000.00000 108 D20 -0.00390 -0.02657 0.000001000.00000 109 D21 -0.00524 -0.02933 0.000001000.00000 110 D22 -0.02579 0.02725 0.000001000.00000 111 D23 -0.02159 0.01464 0.000001000.00000 112 D24 -0.02293 0.01188 0.000001000.00000 113 D25 0.18532 -0.12760 0.000001000.00000 114 D26 0.02312 -0.02474 0.000001000.00000 115 D27 0.02155 0.02816 0.000001000.00000 116 D28 0.18623 -0.12714 0.000001000.00000 117 D29 0.02403 -0.02428 0.000001000.00000 118 D30 0.02246 0.02861 0.000001000.00000 119 D31 0.16133 -0.10809 0.000001000.00000 120 D32 -0.00088 -0.00523 0.000001000.00000 121 D33 -0.00245 0.04767 0.000001000.00000 122 D34 0.05503 0.09188 0.000001000.00000 123 D35 0.00712 0.03690 0.000001000.00000 124 D36 0.00733 0.00684 0.000001000.00000 125 D37 0.00322 -0.02901 0.000001000.00000 126 D38 0.00148 -0.03220 0.000001000.00000 127 D39 -0.00293 -0.03986 0.000001000.00000 128 D40 0.00235 -0.01419 0.000001000.00000 129 D41 0.00060 -0.01738 0.000001000.00000 130 D42 -0.00381 -0.02504 0.000001000.00000 131 D43 0.00515 -0.01118 0.000001000.00000 132 D44 0.00340 -0.01437 0.000001000.00000 133 D45 -0.00101 -0.02203 0.000001000.00000 134 D46 -0.00058 -0.01023 0.000001000.00000 135 D47 0.02897 -0.01721 0.000001000.00000 136 D48 -0.00372 0.03876 0.000001000.00000 137 D49 -0.00966 0.04083 0.000001000.00000 138 D50 -0.00333 -0.01036 0.000001000.00000 139 D51 0.02622 -0.01733 0.000001000.00000 140 D52 -0.00647 0.03864 0.000001000.00000 141 D53 -0.01242 0.04071 0.000001000.00000 142 D54 -0.01532 0.02246 0.000001000.00000 143 D55 0.01423 0.01548 0.000001000.00000 144 D56 -0.01846 0.07145 0.000001000.00000 145 D57 -0.02441 0.07352 0.000001000.00000 146 D58 0.01215 -0.03789 0.000001000.00000 147 D59 0.02014 -0.06213 0.000001000.00000 148 D60 0.01019 -0.03484 0.000001000.00000 149 D61 -0.00152 0.03073 0.000001000.00000 150 D62 -0.00093 0.03138 0.000001000.00000 151 D63 0.01898 0.00749 0.000001000.00000 152 D64 0.01956 0.00814 0.000001000.00000 153 D65 0.00203 -0.00640 0.000001000.00000 154 D66 0.00261 -0.00575 0.000001000.00000 155 D67 0.05223 0.04846 0.000001000.00000 156 D68 0.05281 0.04911 0.000001000.00000 157 D69 -0.01587 0.00410 0.000001000.00000 158 D70 -0.18960 0.08809 0.000001000.00000 159 D71 -0.04278 0.03511 0.000001000.00000 160 D72 -0.01932 0.00498 0.000001000.00000 161 D73 -0.19305 0.08897 0.000001000.00000 162 D74 -0.04623 0.03599 0.000001000.00000 163 D75 0.00462 -0.01531 0.000001000.00000 164 D76 -0.16910 0.06868 0.000001000.00000 165 D77 -0.02228 0.01570 0.000001000.00000 166 D78 -0.03079 0.03285 0.000001000.00000 167 D79 0.02344 -0.04376 0.000001000.00000 168 D80 -0.07431 -0.00394 0.000001000.00000 169 D81 -0.02008 -0.08055 0.000001000.00000 170 D82 -0.02819 0.04272 0.000001000.00000 171 D83 0.02605 -0.03389 0.000001000.00000 172 D84 -0.17084 0.10907 0.000001000.00000 173 D85 -0.17155 0.10027 0.000001000.00000 174 D86 -0.00581 0.00098 0.000001000.00000 175 D87 -0.00652 -0.00782 0.000001000.00000 176 D88 0.01053 -0.07080 0.000001000.00000 177 D89 0.00982 -0.07960 0.000001000.00000 178 D90 -0.00785 0.01119 0.000001000.00000 179 D91 0.10625 -0.05088 0.000001000.00000 180 D92 0.13537 -0.13681 0.000001000.00000 181 D93 -0.09522 0.04874 0.000001000.00000 182 D94 0.01888 -0.01332 0.000001000.00000 183 D95 0.04801 -0.09925 0.000001000.00000 184 D96 -0.15278 0.18430 0.000001000.00000 185 D97 -0.03868 0.12224 0.000001000.00000 186 D98 -0.00956 0.03631 0.000001000.00000 187 D99 0.04648 -0.07203 0.000001000.00000 188 D100 0.07305 -0.12654 0.000001000.00000 189 D101 -0.00996 0.01419 0.000001000.00000 190 D102 -0.00948 0.02134 0.000001000.00000 191 D103 0.02109 -0.02454 0.000001000.00000 192 D104 0.00840 -0.02525 0.000001000.00000 193 D105 0.14365 -0.06026 0.000001000.00000 194 D106 -0.02499 0.02183 0.000001000.00000 195 D107 -0.02987 0.05510 0.000001000.00000 196 D108 0.16017 -0.05941 0.000001000.00000 197 D109 -0.00847 0.02269 0.000001000.00000 198 D110 -0.01334 0.05595 0.000001000.00000 199 D111 -0.06291 0.04624 0.000001000.00000 200 D112 -0.36362 0.28670 0.000001000.00000 201 D113 -0.05997 -0.00839 0.000001000.00000 202 D114 -0.36068 0.23207 0.000001000.00000 203 D115 -0.03073 0.05912 0.000001000.00000 204 D116 0.30632 -0.24910 0.000001000.00000 RFO step: Lambda0=4.793097582D-02 Lambda=-3.35121085D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02314600 RMS(Int)= 0.00171631 Iteration 2 RMS(Cart)= 0.00089081 RMS(Int)= 0.00088667 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00088667 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80663 -0.01271 0.00000 -0.02303 -0.02317 2.78346 R2 2.53880 -0.00620 0.00000 -0.00093 -0.00095 2.53785 R3 2.06982 -0.00002 0.00000 0.00230 0.00230 2.07212 R4 2.90080 0.00100 0.00000 -0.00768 -0.00735 2.89345 R5 3.48054 -0.02074 0.00000 0.05951 0.05903 3.53958 R6 2.10482 -0.00201 0.00000 -0.00504 -0.00504 2.09978 R7 3.17848 0.00950 0.00000 0.04386 0.04412 3.22260 R8 2.89750 -0.00077 0.00000 0.00334 0.00361 2.90111 R9 2.11518 0.00020 0.00000 0.00163 0.00163 2.11681 R10 2.12071 0.00096 0.00000 0.00037 0.00037 2.12108 R11 2.99491 0.00026 0.00000 -0.02660 -0.02930 2.96560 R12 2.10477 -0.00008 0.00000 0.00224 0.00224 2.10701 R13 2.15681 0.01061 0.00000 0.00221 0.00062 2.15743 R14 2.81625 -0.01440 0.00000 -0.03177 -0.03163 2.78462 R15 3.21204 -0.01558 0.00000 0.20227 0.20058 3.41262 R16 2.11328 -0.00225 0.00000 -0.00831 -0.00831 2.10497 R17 2.83920 0.00174 0.00000 0.00702 0.01001 2.84921 R18 2.06916 -0.00009 0.00000 0.00218 0.00218 2.07134 R19 2.83077 -0.00723 0.00000 -0.00380 -0.00371 2.82706 R20 2.88159 -0.00718 0.00000 -0.03282 -0.03292 2.84867 R21 2.13792 0.00817 0.00000 -0.00125 -0.00119 2.13673 R22 2.65160 -0.00671 0.00000 -0.00108 -0.00117 2.65043 R23 2.30776 -0.00004 0.00000 0.00034 0.00034 2.30810 R24 2.64613 -0.00429 0.00000 0.00655 0.00638 2.65251 R25 2.80817 -0.00766 0.00000 -0.01738 -0.01738 2.79079 R26 2.30671 0.00029 0.00000 0.00060 0.00060 2.30731 R27 2.12489 0.01176 0.00000 0.00425 0.00520 2.13010 R28 3.11866 0.00225 0.00000 0.03330 0.03533 3.15399 A1 2.00830 0.00256 0.00000 0.01447 0.01407 2.02238 A2 2.08370 -0.00161 0.00000 -0.00287 -0.00266 2.08104 A3 2.19088 -0.00095 0.00000 -0.01155 -0.01136 2.17951 A4 1.87998 -0.00051 0.00000 0.00950 0.00957 1.88955 A5 1.98614 -0.00746 0.00000 -0.01230 -0.01308 1.97305 A6 1.99016 0.00008 0.00000 0.00632 0.00575 1.99591 A7 2.57684 -0.00260 0.00000 -0.01452 -0.01548 2.56137 A8 1.78546 0.00609 0.00000 -0.00009 0.00054 1.78600 A9 1.96641 0.00207 0.00000 0.02124 0.02122 1.98763 A10 1.32468 0.00240 0.00000 0.01409 0.01454 1.33922 A11 1.84679 0.00026 0.00000 -0.02527 -0.02532 1.82147 A12 1.61554 0.00055 0.00000 -0.01655 -0.01686 1.59868 A13 1.93148 -0.00152 0.00000 0.00608 0.00539 1.93687 A14 1.89446 0.00041 0.00000 -0.00362 -0.00334 1.89113 A15 1.92848 0.00184 0.00000 0.00521 0.00533 1.93381 A16 1.94158 0.00083 0.00000 -0.00354 -0.00346 1.93812 A17 1.90313 -0.00033 0.00000 -0.00097 -0.00066 1.90246 A18 1.86371 -0.00118 0.00000 -0.00343 -0.00355 1.86016 A19 1.90643 -0.00071 0.00000 0.01135 0.01158 1.91801 A20 1.94035 0.00076 0.00000 0.00179 0.00181 1.94216 A21 1.82148 -0.00122 0.00000 0.00662 0.00781 1.82929 A22 1.89767 -0.00101 0.00000 -0.01269 -0.01266 1.88501 A23 1.98235 0.00116 0.00000 0.00223 0.00061 1.98296 A24 1.91529 0.00106 0.00000 -0.00822 -0.00824 1.90706 A25 1.86669 0.00062 0.00000 0.01606 0.01665 1.88334 A26 1.76037 0.00410 0.00000 -0.01839 -0.01740 1.74298 A27 1.94968 0.00148 0.00000 0.02535 0.02424 1.97392 A28 1.23206 -0.00024 0.00000 0.00681 0.00847 1.24054 A29 2.00905 -0.00793 0.00000 -0.03787 -0.03852 1.97053 A30 1.94385 0.00144 0.00000 0.03710 0.03514 1.97900 A31 2.61056 -0.00098 0.00000 -0.06293 -0.06449 2.54607 A32 1.92580 0.00066 0.00000 -0.02424 -0.02424 1.90156 A33 1.69186 -0.00116 0.00000 0.00332 0.00278 1.69463 A34 2.00352 0.00182 0.00000 0.01067 0.01053 2.01405 A35 2.19371 -0.00069 0.00000 -0.01081 -0.01077 2.18294 A36 2.08585 -0.00113 0.00000 0.00030 0.00034 2.08619 A37 2.62336 0.00092 0.00000 0.00264 0.00237 2.62573 A38 1.79887 0.00177 0.00000 0.00728 0.00693 1.80579 A39 1.11266 0.01167 0.00000 -0.00160 -0.00140 1.11125 A40 1.79585 0.00078 0.00000 0.00460 0.00436 1.80021 A41 1.62024 -0.00607 0.00000 0.01677 0.01666 1.63689 A42 1.97017 -0.00094 0.00000 0.01386 0.01356 1.98373 A43 1.93248 0.00008 0.00000 -0.00574 -0.00561 1.92687 A44 2.32999 0.00023 0.00000 0.00250 0.00244 2.33243 A45 2.01845 -0.00024 0.00000 0.00310 0.00303 2.02148 A46 1.92048 -0.00111 0.00000 -0.00313 -0.00330 1.91718 A47 1.89185 0.00055 0.00000 -0.00387 -0.00388 1.88797 A48 2.03406 -0.00106 0.00000 -0.00250 -0.00249 2.03158 A49 2.35329 0.00055 0.00000 0.00683 0.00682 2.36011 A50 1.96111 0.00192 0.00000 -0.00988 -0.01018 1.95093 A51 2.43963 0.00035 0.00000 0.00064 0.00090 2.44053 A52 1.05175 0.00546 0.00000 -0.07067 -0.06903 0.98272 A53 1.86742 -0.00071 0.00000 0.01047 0.01052 1.87794 A54 2.00808 0.00024 0.00000 0.00052 -0.00090 2.00718 A55 1.67299 0.00088 0.00000 0.06977 0.06803 1.74102 A56 1.34602 -0.00299 0.00000 -0.01191 -0.01029 1.33573 A57 1.38135 -0.01665 0.00000 0.01308 0.01264 1.39400 A58 1.38246 -0.01233 0.00000 0.10559 0.10508 1.48755 A59 1.62742 0.00349 0.00000 -0.02402 -0.02826 1.59916 A60 2.59780 -0.00427 0.00000 0.04843 0.04527 2.64307 D1 0.99854 0.00014 0.00000 -0.03226 -0.03249 0.96606 D2 -0.96775 -0.00299 0.00000 -0.03144 -0.03196 -0.99971 D3 -3.08854 0.00251 0.00000 0.00745 0.00764 -3.08090 D4 -0.59852 -0.00268 0.00000 -0.06891 -0.06883 -0.66736 D5 -2.11809 0.00007 0.00000 -0.03411 -0.03443 -2.15252 D6 2.19880 -0.00306 0.00000 -0.03328 -0.03391 2.16490 D7 0.07801 0.00244 0.00000 0.00560 0.00569 0.08371 D8 2.56803 -0.00275 0.00000 -0.07076 -0.07078 2.49725 D9 0.02038 0.00010 0.00000 0.00183 0.00105 0.02143 D10 -3.10534 -0.00045 0.00000 -0.01045 -0.01067 -3.11601 D11 3.13525 0.00017 0.00000 0.00399 0.00329 3.13854 D12 0.00953 -0.00038 0.00000 -0.00829 -0.00842 0.00111 D13 -0.96177 0.00114 0.00000 0.02906 0.02959 -0.93218 D14 1.17354 0.00147 0.00000 0.02615 0.02651 1.20005 D15 -3.07150 0.00133 0.00000 0.02281 0.02325 -3.04825 D16 1.13630 -0.00455 0.00000 0.01919 0.01916 1.15546 D17 -3.01157 -0.00421 0.00000 0.01627 0.01607 -2.99550 D18 -0.97343 -0.00436 0.00000 0.01293 0.01282 -0.96061 D19 3.11132 -0.00005 0.00000 -0.00136 -0.00124 3.11008 D20 -1.03655 0.00029 0.00000 -0.00428 -0.00432 -1.04087 D21 1.00159 0.00014 0.00000 -0.00761 -0.00758 0.99402 D22 1.59549 -0.00113 0.00000 0.01689 0.01695 1.61244 D23 -2.55238 -0.00079 0.00000 0.01397 0.01386 -2.53852 D24 -0.51424 -0.00093 0.00000 0.01063 0.01061 -0.50363 D25 -2.75020 0.01500 0.00000 0.06472 0.06512 -2.68507 D26 0.90792 0.00155 0.00000 0.00770 0.00819 0.91611 D27 2.81567 0.00057 0.00000 0.01986 0.02019 2.83586 D28 1.51047 0.01538 0.00000 0.05914 0.05945 1.56993 D29 -1.11459 0.00193 0.00000 0.00212 0.00252 -1.11207 D30 0.79316 0.00095 0.00000 0.01428 0.01452 0.80768 D31 -0.55154 0.01031 0.00000 0.04561 0.04571 -0.50583 D32 3.10659 -0.00315 0.00000 -0.01141 -0.01122 3.09536 D33 -1.26885 -0.00413 0.00000 0.00075 0.00078 -1.26807 D34 -0.57923 0.00163 0.00000 0.04987 0.04960 -0.52963 D35 -2.34088 -0.00103 0.00000 0.01087 0.01087 -2.33001 D36 1.97467 -0.00289 0.00000 -0.01446 -0.01426 1.96041 D37 0.01717 0.00175 0.00000 0.00533 0.00502 0.02219 D38 2.11134 0.00050 0.00000 -0.00194 -0.00207 2.10927 D39 -2.10830 0.00144 0.00000 -0.00695 -0.00639 -2.11469 D40 -2.09036 0.00170 0.00000 0.00816 0.00792 -2.08244 D41 0.00380 0.00045 0.00000 0.00089 0.00084 0.00464 D42 2.06735 0.00139 0.00000 -0.00411 -0.00349 2.06386 D43 2.14188 0.00285 0.00000 0.01506 0.01470 2.15659 D44 -2.04714 0.00161 0.00000 0.00779 0.00762 -2.03952 D45 0.01641 0.00254 0.00000 0.00278 0.00329 0.01970 D46 0.93501 -0.00295 0.00000 -0.03068 -0.03108 0.90393 D47 -1.17123 0.00377 0.00000 0.01389 0.01358 -1.15765 D48 3.06615 0.00014 0.00000 0.04129 0.04129 3.10744 D49 -1.64869 -0.00180 0.00000 0.03881 0.03949 -1.60919 D50 -1.18521 -0.00282 0.00000 -0.03198 -0.03246 -1.21768 D51 2.99173 0.00390 0.00000 0.01259 0.01220 3.00393 D52 0.94592 0.00027 0.00000 0.03998 0.03991 0.98583 D53 2.51427 -0.00167 0.00000 0.03750 0.03811 2.55238 D54 2.96021 -0.00423 0.00000 -0.01364 -0.01321 2.94699 D55 0.85397 0.00248 0.00000 0.03093 0.03145 0.88541 D56 -1.19184 -0.00115 0.00000 0.05833 0.05916 -1.13268 D57 0.37651 -0.00308 0.00000 0.05585 0.05736 0.43387 D58 1.74478 0.00148 0.00000 -0.02809 -0.02904 1.71574 D59 -0.32980 0.00250 0.00000 -0.04730 -0.04856 -0.37836 D60 -2.45780 0.00222 0.00000 -0.02638 -0.02671 -2.48451 D61 -1.00374 0.00031 0.00000 0.02639 0.02734 -0.97641 D62 2.12303 0.00083 0.00000 0.03773 0.03824 2.16127 D63 0.93578 0.00165 0.00000 -0.00524 -0.00299 0.93279 D64 -2.22063 0.00217 0.00000 0.00610 0.00791 -2.21271 D65 -3.13853 -0.00279 0.00000 -0.03800 -0.03840 3.10625 D66 -0.01176 -0.00228 0.00000 -0.02666 -0.02750 -0.03926 D67 0.39936 0.00086 0.00000 0.06541 0.06400 0.46336 D68 -2.75705 0.00138 0.00000 0.07675 0.07490 -2.68215 D69 1.13736 -0.00159 0.00000 -0.00838 -0.00773 1.12962 D70 -1.78466 -0.01287 0.00000 -0.01807 -0.01765 -1.80232 D71 -0.73011 -0.00236 0.00000 0.00440 0.00448 -0.72563 D72 -0.86449 -0.00142 0.00000 -0.00012 -0.00163 -0.86612 D73 2.49667 -0.01270 0.00000 -0.00981 -0.01155 2.48512 D74 -2.73196 -0.00219 0.00000 0.01266 0.01059 -2.72138 D75 -3.08255 0.00253 0.00000 0.00092 0.00126 -3.08129 D76 0.27861 -0.00876 0.00000 -0.00878 -0.00866 0.26996 D77 1.33317 0.00176 0.00000 0.01370 0.01347 1.34664 D78 2.37392 -0.00187 0.00000 0.00366 0.00460 2.37852 D79 -0.23559 0.00094 0.00000 -0.03103 -0.03114 -0.26673 D80 0.79251 -0.00303 0.00000 -0.06110 -0.05838 0.73413 D81 -1.81700 -0.00023 0.00000 -0.09579 -0.09412 -1.91112 D82 -1.97855 0.00009 0.00000 0.02942 0.02933 -1.94922 D83 1.69513 0.00289 0.00000 -0.00527 -0.00641 1.68872 D84 -2.60490 -0.01300 0.00000 -0.04306 -0.04299 -2.64789 D85 0.45909 -0.01190 0.00000 -0.04533 -0.04528 0.41381 D86 0.02056 0.00057 0.00000 0.01427 0.01420 0.03476 D87 3.08455 0.00167 0.00000 0.01200 0.01191 3.09646 D88 -1.97348 0.00309 0.00000 -0.00542 -0.00534 -1.97882 D89 1.09051 0.00419 0.00000 -0.00769 -0.00763 1.08289 D90 -0.02331 -0.00031 0.00000 0.00260 0.00246 -0.02085 D91 2.97068 0.00730 0.00000 0.00870 0.00876 2.97944 D92 1.13620 0.00655 0.00000 -0.08045 -0.07876 1.05744 D93 -2.91123 -0.00682 0.00000 -0.02436 -0.02457 -2.93581 D94 0.08276 0.00079 0.00000 -0.01826 -0.01828 0.06448 D95 -1.75171 0.00004 0.00000 -0.10741 -0.10580 -1.85751 D96 -1.18820 -0.01357 0.00000 0.00074 0.00048 -1.18772 D97 1.80579 -0.00596 0.00000 0.00684 0.00677 1.81256 D98 -0.02868 -0.00671 0.00000 -0.08231 -0.08075 -0.10943 D99 -2.80950 0.00505 0.00000 0.01642 0.01630 -2.79320 D100 1.63634 0.00709 0.00000 0.00151 0.00132 1.63766 D101 -0.12438 -0.00167 0.00000 -0.00314 -0.00312 -0.12750 D102 3.07963 -0.00257 0.00000 -0.00137 -0.00133 3.07830 D103 0.17695 0.00224 0.00000 -0.00986 -0.00971 0.16724 D104 -3.04617 0.00274 0.00000 -0.00480 -0.00462 -3.05079 D105 2.76929 0.00927 0.00000 0.02548 0.02564 2.79493 D106 -0.16009 -0.00184 0.00000 0.01768 0.01759 -0.14249 D107 1.90736 -0.00143 0.00000 0.04934 0.04967 1.95703 D108 -0.26938 0.00874 0.00000 0.01991 0.01998 -0.24940 D109 3.08443 -0.00237 0.00000 0.01211 0.01193 3.09637 D110 -1.13131 -0.00196 0.00000 0.04377 0.04401 -1.08729 D111 -1.78917 -0.00412 0.00000 0.03704 0.03626 -1.75291 D112 -0.42371 -0.01613 0.00000 0.14532 0.14769 -0.27601 D113 2.54175 -0.00386 0.00000 -0.01310 -0.01424 2.52751 D114 -2.37597 -0.01587 0.00000 0.09518 0.09720 -2.27877 D115 0.31897 -0.00269 0.00000 0.04111 0.04119 0.36017 D116 -0.97979 0.01399 0.00000 -0.10700 -0.10867 -1.08846 Item Value Threshold Converged? Maximum Force 0.020738 0.000450 NO RMS Force 0.005306 0.000300 NO Maximum Displacement 0.094171 0.001800 NO RMS Displacement 0.023443 0.001200 NO Predicted change in Energy= 3.734929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775036 -0.655865 1.180472 2 6 0 1.172544 -1.324415 -0.070361 3 6 0 2.548743 -0.793945 -0.481573 4 6 0 2.548939 0.739795 -0.548542 5 6 0 1.137845 1.292297 -0.140680 6 6 0 0.770350 0.686788 1.151478 7 6 0 0.104726 -0.841304 -1.531434 8 6 0 -0.484826 -1.150656 -2.871133 9 8 0 -0.715496 0.032139 -3.588713 10 6 0 -0.477575 1.143411 -2.764881 11 6 0 0.150556 0.665379 -1.516705 12 1 0 0.530027 -1.264912 2.058760 13 1 0 1.109284 -2.433279 -0.037433 14 1 0 3.304765 -1.164439 0.257302 15 1 0 2.851143 -1.203491 -1.481907 16 1 0 3.303711 1.175072 0.147190 17 1 0 2.842625 0.984905 -1.624210 18 1 0 1.088491 2.405103 -0.137499 19 1 0 0.522596 1.334260 2.000505 20 1 0 1.098439 -1.323138 -1.774077 21 8 0 -0.726724 -2.189596 -3.466019 22 8 0 -0.737507 2.237457 -3.240575 23 1 0 1.178498 1.111956 -1.637041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472941 0.000000 3 C 2.434645 1.531149 0.000000 4 C 2.843253 2.526674 1.535201 0.000000 5 C 2.381682 2.617887 2.541505 1.569330 0.000000 6 C 1.342974 2.387381 2.832333 2.460946 1.473556 7 C 2.799667 1.873063 2.660389 3.072479 2.748415 8 C 4.271717 3.259047 3.878115 4.262858 4.007050 9 O 5.043824 4.217077 4.581702 4.516631 4.112396 10 C 4.513561 4.009177 4.257398 3.772910 3.085154 11 C 3.067641 2.663766 2.992060 2.587493 1.805882 12 H 1.096521 2.224753 3.278768 3.859129 3.427288 13 H 2.180416 1.111155 2.226369 3.521680 3.727116 14 H 2.740515 2.163174 1.120166 2.201536 3.299922 15 H 3.420289 2.196537 1.122426 2.176892 3.311078 16 H 3.288495 3.291904 2.200533 1.114984 2.188055 17 H 3.851401 3.246009 2.134547 1.141663 2.280707 18 H 3.347361 3.731069 3.533359 2.252802 1.113904 19 H 2.167205 3.432123 3.846458 3.310150 2.228220 20 H 3.046178 1.705327 2.013452 2.803850 3.083835 21 O 5.118348 3.985756 4.645799 5.274749 5.163146 22 O 5.495884 5.136680 5.253658 4.504527 3.744278 23 H 3.350575 2.896623 2.616321 1.789258 1.507737 6 7 8 9 10 6 C 0.000000 7 C 3.158502 0.000000 8 C 4.597071 1.496016 0.000000 9 O 5.010561 2.380770 1.402546 0.000000 10 C 4.135660 2.408228 2.296538 1.403650 0.000000 11 C 2.739307 1.507452 2.352906 2.333293 1.476823 12 H 2.165653 3.640030 5.034563 5.926857 5.484779 13 H 3.356070 2.403239 3.495163 4.692515 4.769676 14 H 3.263412 3.680250 4.914092 5.690882 5.363382 15 H 3.851957 2.770639 3.614060 4.322769 4.270168 16 H 2.768562 4.137276 5.373294 5.605113 4.772764 17 H 3.476729 3.292376 4.145765 4.174597 3.514254 18 H 2.171470 3.667425 4.753052 4.560286 3.308710 19 H 1.096106 4.169207 5.560806 5.870924 4.872953 20 H 3.564592 1.130710 1.933911 2.901731 3.090207 21 O 5.642348 2.500364 1.221393 2.225149 3.415056 22 O 4.895746 3.620675 3.417549 2.232736 1.220977 23 H 2.850121 2.231449 3.067416 2.926131 2.003893 11 12 13 14 15 11 C 0.000000 12 H 4.080928 0.000000 13 H 3.564980 2.468734 0.000000 14 H 4.055166 3.309761 2.552834 0.000000 15 H 3.284365 4.234108 2.575452 1.797817 0.000000 16 H 3.601488 4.159440 4.227267 2.342101 2.918276 17 H 2.713095 4.896331 4.148049 2.893672 2.193034 18 H 2.410098 4.313288 4.839461 4.220115 4.235130 19 H 3.599525 2.599835 4.323395 4.125860 4.897908 20 H 2.217864 3.875193 2.061179 3.003258 1.780912 21 O 3.566557 5.740875 3.896859 5.582739 4.208354 22 O 2.496360 6.477359 5.957057 6.336245 5.273656 23 H 1.127198 4.441730 3.890016 3.645754 2.860613 16 17 18 19 20 16 H 0.000000 17 H 1.840278 0.000000 18 H 2.549749 2.702639 0.000000 19 H 3.345851 4.317771 2.457235 0.000000 20 H 3.846497 2.896844 4.071642 4.651970 0.000000 21 O 6.373435 5.119567 5.956955 6.622782 2.635269 22 O 5.379317 4.122968 3.604366 5.465578 4.266046 23 H 2.775607 1.669019 1.982160 3.702886 2.440260 21 22 23 21 O 0.000000 22 O 4.432802 0.000000 23 H 4.227917 2.740282 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313350 -0.625279 -1.144874 2 6 0 -1.447924 -1.316764 -0.174080 3 6 0 -1.816450 -0.829157 1.229788 4 6 0 -1.769173 0.703254 1.309298 5 6 0 -1.386546 1.299091 -0.091192 6 6 0 -2.294736 0.716634 -1.094837 7 6 0 0.352299 -0.817955 -0.311014 8 6 0 1.805033 -1.123525 -0.125936 9 8 0 2.530243 0.058309 0.084950 10 6 0 1.695872 1.170351 -0.108495 11 6 0 0.306240 0.686918 -0.235860 12 1 0 -2.931880 -1.218704 -1.828706 13 1 0 -1.436029 -2.423043 -0.277370 14 1 0 -2.838458 -1.213604 1.479732 15 1 0 -1.117071 -1.256665 1.996565 16 1 0 -2.758841 1.123843 1.604000 17 1 0 -1.005117 0.929632 2.126833 18 1 0 -1.370688 2.412823 -0.102687 19 1 0 -2.894882 1.378968 -1.729334 20 1 0 0.045376 -1.329834 0.649342 21 8 0 2.445523 -2.160947 -0.052932 22 8 0 2.230341 2.266629 -0.051037 23 1 0 -0.128864 1.103257 0.716989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3159638 0.6860502 0.5399053 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 459.3164418954 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004644 0.003563 -0.004511 Ang= 0.85 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) = 0.134968676302 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008842940 -0.004925591 -0.005926630 2 6 -0.027982457 -0.011256378 0.009450026 3 6 -0.002492010 0.007676167 0.004229960 4 6 -0.001166690 -0.010893311 0.007057809 5 6 -0.015269622 0.000494987 0.011822373 6 6 -0.008099658 0.002215222 -0.007827088 7 6 0.068127259 0.032325344 0.007311574 8 6 -0.035706215 -0.015896497 0.022877114 9 8 -0.000726289 -0.000996792 0.004654252 10 6 -0.023243495 0.005515895 0.019675737 11 6 0.051804639 -0.007485608 0.027383282 12 1 -0.002002614 -0.000235135 -0.000505079 13 1 -0.001553063 0.000883959 -0.000974494 14 1 -0.001101682 0.000919334 0.001603674 15 1 0.004395604 -0.001132537 0.001174744 16 1 0.000408430 0.000552645 -0.000450212 17 1 0.002815386 0.006896275 0.013122974 18 1 -0.002493886 -0.001939467 -0.002614260 19 1 -0.001814428 0.000222175 -0.000508665 20 1 0.002322319 0.002939739 -0.039301963 21 8 0.002160115 0.000451910 -0.001141685 22 8 0.001006186 -0.000348300 -0.001268680 23 1 -0.000544888 -0.005984035 -0.069844761 ------------------------------------------------------------------- Cartesian Forces: Max 0.069844761 RMS 0.017412969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019010040 RMS 0.004588960 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 --- -0.01849 -0.01023 0.00103 0.00262 0.00338 Eigenvalues --- 0.00473 0.00704 0.00911 0.01052 0.01281 Eigenvalues --- 0.01425 0.01508 0.01780 0.01896 0.01952 Eigenvalues --- 0.02320 0.02516 0.02597 0.02997 0.03141 Eigenvalues --- 0.03293 0.03319 0.03417 0.03671 0.04021 Eigenvalues --- 0.04322 0.04782 0.05072 0.05332 0.06818 Eigenvalues --- 0.07433 0.07830 0.08722 0.10005 0.10297 Eigenvalues --- 0.11249 0.13279 0.15275 0.15714 0.17650 Eigenvalues --- 0.20648 0.25674 0.26090 0.26914 0.28330 Eigenvalues --- 0.29228 0.30994 0.31972 0.32317 0.32380 Eigenvalues --- 0.32862 0.33841 0.35270 0.35580 0.35703 Eigenvalues --- 0.37514 0.37938 0.38363 0.42223 0.52955 Eigenvalues --- 0.63981 1.16261 1.171631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 A57 D112 R15 D116 1 0.48694 0.24769 0.21860 0.21856 -0.21444 D96 D114 D97 D100 A39 1 0.19739 0.17524 0.16334 -0.16281 -0.16197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00443 -0.02592 -0.04686 -0.01849 2 R2 0.00049 0.00498 -0.01040 -0.01023 3 R3 0.00079 0.00269 0.00708 0.00103 4 R4 -0.00107 -0.03025 0.00685 0.00262 5 R5 -0.16625 0.48694 0.02341 0.00338 6 R6 -0.00191 -0.01441 -0.00875 0.00473 7 R7 0.13940 0.04242 -0.00478 0.00704 8 R8 0.00257 0.00073 -0.00533 0.00911 9 R9 0.00024 0.00497 0.00613 0.01052 10 R10 0.00087 -0.00105 -0.00026 0.01281 11 R11 0.02558 -0.01577 0.01348 0.01425 12 R12 -0.00118 0.00218 -0.01019 0.01508 13 R13 0.02797 0.00294 -0.00081 0.01780 14 R14 -0.01098 -0.01691 -0.00344 0.01896 15 R15 -0.17657 0.21856 -0.01279 0.01952 16 R16 -0.00116 -0.00421 -0.00595 0.02320 17 R17 0.08560 -0.02580 -0.00472 0.02516 18 R18 0.00067 0.00240 -0.00752 0.02597 19 R19 -0.00460 -0.00867 0.00516 0.02997 20 R20 -0.01477 -0.04388 -0.00255 0.03141 21 R21 0.01156 -0.04852 0.00181 0.03293 22 R22 0.00321 0.00862 -0.00029 0.03319 23 R23 0.00045 0.00060 -0.00315 0.03417 24 R24 0.00454 -0.00271 -0.00374 0.03671 25 R25 -0.01092 -0.00295 -0.00647 0.04021 26 R26 0.00033 0.00136 0.00334 0.04322 27 R27 -0.00755 -0.00489 -0.00075 0.04782 28 R28 0.11386 -0.00745 0.00343 0.05072 29 A1 0.00573 0.01080 -0.00206 0.05332 30 A2 -0.00201 -0.00181 -0.00187 0.06818 31 A3 -0.00374 -0.00875 -0.00120 0.07433 32 A4 0.00607 0.03662 0.00507 0.07830 33 A5 -0.06001 -0.00756 0.00115 0.08722 34 A6 0.00185 0.04134 0.00060 0.10005 35 A7 -0.03266 -0.06570 -0.00023 0.10297 36 A8 0.03688 -0.06543 -0.00172 0.11249 37 A9 0.00604 0.03288 -0.00215 0.13279 38 A10 0.03011 0.02175 -0.00285 0.15275 39 A11 0.01000 -0.05308 0.00032 0.15714 40 A12 0.00214 -0.04483 0.00527 0.17650 41 A13 0.00148 0.01557 -0.00154 0.20648 42 A14 -0.00115 -0.01887 -0.00253 0.25674 43 A15 0.00356 0.00972 0.00753 0.26090 44 A16 0.00256 -0.00891 0.00403 0.26914 45 A17 -0.00368 0.00069 -0.00034 0.28330 46 A18 -0.00285 0.00117 -0.00805 0.29228 47 A19 -0.00436 0.00603 0.00481 0.30994 48 A20 0.00489 -0.00218 -0.00504 0.31972 49 A21 -0.01781 0.02359 -0.00158 0.32317 50 A22 -0.00316 0.00115 0.00330 0.32380 51 A23 0.01780 -0.01065 0.00024 0.32862 52 A24 0.00278 -0.01790 0.00378 0.33841 53 A25 0.00692 0.01457 0.00106 0.35270 54 A26 0.02967 -0.01688 0.00447 0.35580 55 A27 0.00241 0.00546 0.00188 0.35703 56 A28 0.02434 -0.00567 -0.00471 0.37514 57 A29 -0.04912 0.01867 -0.00380 0.37938 58 A30 0.00174 0.01437 -0.00077 0.38363 59 A31 -0.00156 -0.03099 -0.00299 0.42223 60 A32 0.01019 -0.03882 -0.00853 0.52955 61 A33 -0.01592 0.00516 -0.00556 0.63981 62 A34 -0.00192 0.01144 0.00013 1.16261 63 A35 -0.00005 -0.00957 -0.00171 1.17163 64 A36 0.00197 -0.00189 0.000001000.00000 65 A37 0.02436 0.04447 0.000001000.00000 66 A38 0.01888 -0.06583 0.000001000.00000 67 A39 0.12887 -0.16197 0.000001000.00000 68 A40 -0.00273 -0.00316 0.000001000.00000 69 A41 -0.05002 0.12971 0.000001000.00000 70 A42 0.00030 0.04050 0.000001000.00000 71 A43 -0.00323 0.00615 0.000001000.00000 72 A44 0.00208 -0.00106 0.000001000.00000 73 A45 0.00111 -0.00543 0.000001000.00000 74 A46 0.00119 -0.01131 0.000001000.00000 75 A47 -0.01161 -0.00508 0.000001000.00000 76 A48 0.00318 0.00537 0.000001000.00000 77 A49 0.00723 -0.00023 0.000001000.00000 78 A50 0.01791 0.03086 0.000001000.00000 79 A51 -0.00735 -0.05235 0.000001000.00000 80 A52 0.10575 -0.09258 0.000001000.00000 81 A53 0.01219 0.01592 0.000001000.00000 82 A54 0.01046 0.00154 0.000001000.00000 83 A55 -0.02046 0.04054 0.000001000.00000 84 A56 0.01008 -0.01671 0.000001000.00000 85 A57 -0.14803 0.24769 0.000001000.00000 86 A58 -0.13509 0.13625 0.000001000.00000 87 A59 -0.03607 -0.00146 0.000001000.00000 88 A60 -0.07247 0.09966 0.000001000.00000 89 D1 -0.00392 -0.04516 0.000001000.00000 90 D2 -0.02012 0.01622 0.000001000.00000 91 D3 0.01069 0.06160 0.000001000.00000 92 D4 -0.05581 -0.11461 0.000001000.00000 93 D5 -0.00313 -0.05573 0.000001000.00000 94 D6 -0.01933 0.00565 0.000001000.00000 95 D7 0.01148 0.05103 0.000001000.00000 96 D8 -0.05502 -0.12518 0.000001000.00000 97 D9 0.00289 -0.00817 0.000001000.00000 98 D10 0.00149 -0.00434 0.000001000.00000 99 D11 0.00209 0.00320 0.000001000.00000 100 D12 0.00069 0.00703 0.000001000.00000 101 D13 0.00395 0.07652 0.000001000.00000 102 D14 0.00732 0.06280 0.000001000.00000 103 D15 0.00519 0.05852 0.000001000.00000 104 D16 -0.04327 0.05101 0.000001000.00000 105 D17 -0.03990 0.03729 0.000001000.00000 106 D18 -0.04203 0.03301 0.000001000.00000 107 D19 -0.00820 -0.03446 0.000001000.00000 108 D20 -0.00484 -0.04818 0.000001000.00000 109 D21 -0.00696 -0.05246 0.000001000.00000 110 D22 -0.02288 0.01484 0.000001000.00000 111 D23 -0.01951 0.00112 0.000001000.00000 112 D24 -0.02164 -0.00316 0.000001000.00000 113 D25 0.19506 -0.13625 0.000001000.00000 114 D26 0.02343 -0.01073 0.000001000.00000 115 D27 0.02510 0.05138 0.000001000.00000 116 D28 0.19365 -0.13788 0.000001000.00000 117 D29 0.02201 -0.01236 0.000001000.00000 118 D30 0.02368 0.04976 0.000001000.00000 119 D31 0.16782 -0.12636 0.000001000.00000 120 D32 -0.00381 -0.00084 0.000001000.00000 121 D33 -0.00214 0.06128 0.000001000.00000 122 D34 0.06077 0.15209 0.000001000.00000 123 D35 0.00789 0.05981 0.000001000.00000 124 D36 0.00446 0.01655 0.000001000.00000 125 D37 0.00574 -0.05240 0.000001000.00000 126 D38 0.00206 -0.04840 0.000001000.00000 127 D39 -0.00251 -0.05703 0.000001000.00000 128 D40 0.00446 -0.03301 0.000001000.00000 129 D41 0.00079 -0.02902 0.000001000.00000 130 D42 -0.00379 -0.03764 0.000001000.00000 131 D43 0.00869 -0.02965 0.000001000.00000 132 D44 0.00501 -0.02566 0.000001000.00000 133 D45 0.00044 -0.03428 0.000001000.00000 134 D46 -0.00818 -0.00325 0.000001000.00000 135 D47 0.03036 -0.02168 0.000001000.00000 136 D48 0.00110 0.03048 0.000001000.00000 137 D49 -0.00747 0.03205 0.000001000.00000 138 D50 -0.00956 -0.00495 0.000001000.00000 139 D51 0.02898 -0.02338 0.000001000.00000 140 D52 -0.00028 0.02878 0.000001000.00000 141 D53 -0.00885 0.03035 0.000001000.00000 142 D54 -0.02237 0.02383 0.000001000.00000 143 D55 0.01617 0.00541 0.000001000.00000 144 D56 -0.01309 0.05757 0.000001000.00000 145 D57 -0.02166 0.05914 0.000001000.00000 146 D58 0.01150 -0.03194 0.000001000.00000 147 D59 0.01863 -0.04890 0.000001000.00000 148 D60 0.00883 -0.03048 0.000001000.00000 149 D61 0.00571 0.03923 0.000001000.00000 150 D62 0.00702 0.03561 0.000001000.00000 151 D63 0.02081 0.03646 0.000001000.00000 152 D64 0.02213 0.03284 0.000001000.00000 153 D65 -0.00401 0.01062 0.000001000.00000 154 D66 -0.00270 0.00699 0.000001000.00000 155 D67 0.05902 0.04609 0.000001000.00000 156 D68 0.06033 0.04247 0.000001000.00000 157 D69 -0.01800 0.01481 0.000001000.00000 158 D70 -0.19173 0.05146 0.000001000.00000 159 D71 -0.04384 0.05125 0.000001000.00000 160 D72 -0.02328 0.00007 0.000001000.00000 161 D73 -0.19701 0.03672 0.000001000.00000 162 D74 -0.04913 0.03652 0.000001000.00000 163 D75 0.00310 -0.00227 0.000001000.00000 164 D76 -0.17063 0.03438 0.000001000.00000 165 D77 -0.02274 0.03417 0.000001000.00000 166 D78 -0.03435 0.05059 0.000001000.00000 167 D79 0.02150 -0.03716 0.000001000.00000 168 D80 -0.08257 0.02536 0.000001000.00000 169 D81 -0.02672 -0.06239 0.000001000.00000 170 D82 -0.02682 0.05474 0.000001000.00000 171 D83 0.02902 -0.03301 0.000001000.00000 172 D84 -0.17836 0.11922 0.000001000.00000 173 D85 -0.17920 0.11356 0.000001000.00000 174 D86 -0.00446 -0.01352 0.000001000.00000 175 D87 -0.00530 -0.01918 0.000001000.00000 176 D88 0.01023 -0.09279 0.000001000.00000 177 D89 0.00938 -0.09844 0.000001000.00000 178 D90 -0.00591 -0.00150 0.000001000.00000 179 D91 0.10844 -0.03555 0.000001000.00000 180 D92 0.12050 -0.09535 0.000001000.00000 181 D93 -0.09593 0.03872 0.000001000.00000 182 D94 0.01842 0.00468 0.000001000.00000 183 D95 0.03048 -0.05512 0.000001000.00000 184 D96 -0.15401 0.19739 0.000001000.00000 185 D97 -0.03965 0.16334 0.000001000.00000 186 D98 -0.02760 0.10354 0.000001000.00000 187 D99 0.04785 -0.09675 0.000001000.00000 188 D100 0.07459 -0.16281 0.000001000.00000 189 D101 -0.01156 0.01887 0.000001000.00000 190 D102 -0.01097 0.02330 0.000001000.00000 191 D103 0.02231 -0.01716 0.000001000.00000 192 D104 0.00975 -0.01650 0.000001000.00000 193 D105 0.14419 -0.02868 0.000001000.00000 194 D106 -0.02554 0.00547 0.000001000.00000 195 D107 -0.01873 0.03227 0.000001000.00000 196 D108 0.16075 -0.02981 0.000001000.00000 197 D109 -0.00898 0.00435 0.000001000.00000 198 D110 -0.00217 0.03115 0.000001000.00000 199 D111 -0.05339 -0.00520 0.000001000.00000 200 D112 -0.36109 0.21860 0.000001000.00000 201 D113 -0.05983 -0.04856 0.000001000.00000 202 D114 -0.36752 0.17524 0.000001000.00000 203 D115 -0.02903 0.04948 0.000001000.00000 204 D116 0.30710 -0.21444 0.000001000.00000 RFO step: Lambda0=3.851672145D-02 Lambda=-3.73492703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03258118 RMS(Int)= 0.00206456 Iteration 2 RMS(Cart)= 0.00135620 RMS(Int)= 0.00125542 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00125540 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78346 -0.00558 0.00000 -0.02159 -0.02106 2.76240 R2 2.53785 -0.00219 0.00000 0.00175 0.00252 2.54037 R3 2.07212 0.00017 0.00000 0.00203 0.00203 2.07416 R4 2.89345 0.00119 0.00000 -0.02809 -0.02924 2.86422 R5 3.53958 -0.01901 0.00000 0.20823 0.20574 3.74532 R6 2.09978 -0.00082 0.00000 -0.01067 -0.01067 2.08911 R7 3.22260 0.00839 0.00000 0.07020 0.07240 3.29500 R8 2.90111 -0.00086 0.00000 -0.00095 -0.00164 2.89947 R9 2.11681 0.00001 0.00000 0.00373 0.00373 2.12054 R10 2.12108 0.00055 0.00000 -0.00007 -0.00007 2.12101 R11 2.96560 0.00216 0.00000 -0.00343 -0.00297 2.96264 R12 2.10701 0.00021 0.00000 0.00007 0.00007 2.10709 R13 2.15743 0.00935 0.00000 0.01150 0.01189 2.16932 R14 2.78462 -0.00705 0.00000 -0.00901 -0.00883 2.77578 R15 3.41262 -0.01574 0.00000 -0.02805 -0.02792 3.38470 R16 2.10497 -0.00183 0.00000 -0.00246 -0.00246 2.10251 R17 2.84921 0.00026 0.00000 -0.01740 -0.01700 2.83221 R18 2.07134 0.00015 0.00000 0.00176 0.00176 2.07310 R19 2.82706 -0.00465 0.00000 -0.00918 -0.00931 2.81775 R20 2.84867 -0.00469 0.00000 -0.02595 -0.02576 2.82291 R21 2.13673 0.00645 0.00000 -0.02134 -0.02274 2.11399 R22 2.65043 -0.00467 0.00000 0.00377 0.00359 2.65402 R23 2.30810 -0.00026 0.00000 0.00021 0.00021 2.30830 R24 2.65251 -0.00328 0.00000 -0.00207 -0.00195 2.65056 R25 2.79079 -0.00487 0.00000 -0.00189 -0.00180 2.78899 R26 2.30731 -0.00003 0.00000 0.00035 0.00035 2.30767 R27 2.13010 0.00347 0.00000 -0.00493 -0.00445 2.12565 R28 3.15399 0.00239 0.00000 -0.00811 -0.00767 3.14632 A1 2.02238 0.00122 0.00000 0.00667 0.00594 2.02831 A2 2.08104 -0.00070 0.00000 0.00058 0.00090 2.08194 A3 2.17951 -0.00052 0.00000 -0.00702 -0.00666 2.17285 A4 1.88955 0.00059 0.00000 0.03910 0.04029 1.92983 A5 1.97305 -0.00633 0.00000 -0.05026 -0.05103 1.92202 A6 1.99591 -0.00059 0.00000 0.02424 0.01837 2.01427 A7 2.56137 -0.00213 0.00000 -0.06490 -0.06882 2.49255 A8 1.78600 0.00398 0.00000 -0.02809 -0.02629 1.75972 A9 1.98763 0.00185 0.00000 0.04014 0.03862 2.02625 A10 1.33922 0.00090 0.00000 0.02341 0.02496 1.36418 A11 1.82147 0.00069 0.00000 -0.03605 -0.03633 1.78513 A12 1.59868 0.00084 0.00000 -0.03149 -0.03280 1.56588 A13 1.93687 -0.00041 0.00000 0.01076 0.00922 1.94609 A14 1.89113 0.00028 0.00000 -0.01123 -0.01068 1.88045 A15 1.93381 0.00097 0.00000 0.00757 0.00791 1.94172 A16 1.93812 0.00049 0.00000 -0.00427 -0.00377 1.93436 A17 1.90246 -0.00063 0.00000 -0.00100 -0.00063 1.90183 A18 1.86016 -0.00069 0.00000 -0.00235 -0.00260 1.85757 A19 1.91801 -0.00064 0.00000 0.00454 0.00480 1.92281 A20 1.94216 0.00049 0.00000 -0.00146 -0.00161 1.94055 A21 1.82929 -0.00109 0.00000 -0.00258 -0.00274 1.82655 A22 1.88501 -0.00045 0.00000 0.00210 0.00210 1.88711 A23 1.98296 0.00074 0.00000 0.00199 0.00180 1.98476 A24 1.90706 0.00098 0.00000 -0.00483 -0.00462 1.90244 A25 1.88334 0.00144 0.00000 0.01603 0.01615 1.89949 A26 1.74298 0.00211 0.00000 0.00232 0.00259 1.74556 A27 1.97392 0.00163 0.00000 0.01278 0.01235 1.98627 A28 1.24054 -0.00065 0.00000 -0.00542 -0.00537 1.23517 A29 1.97053 -0.00615 0.00000 -0.01737 -0.01784 1.95269 A30 1.97900 0.00071 0.00000 0.00362 0.00358 1.98257 A31 2.54607 -0.00157 0.00000 -0.01119 -0.01157 2.53450 A32 1.90156 0.00029 0.00000 -0.01738 -0.01755 1.88401 A33 1.69463 -0.00038 0.00000 -0.00428 -0.00448 1.69016 A34 2.01405 0.00083 0.00000 0.00941 0.00835 2.02240 A35 2.18294 -0.00023 0.00000 -0.00840 -0.00787 2.17507 A36 2.08619 -0.00060 0.00000 -0.00100 -0.00047 2.08571 A37 2.62573 0.00007 0.00000 0.03802 0.03842 2.66415 A38 1.80579 0.00191 0.00000 -0.03687 -0.03732 1.76847 A39 1.11125 0.01072 0.00000 -0.04446 -0.04388 1.06737 A40 1.80021 0.00077 0.00000 0.00099 0.00112 1.80134 A41 1.63689 -0.00580 0.00000 0.05885 0.05941 1.69630 A42 1.98373 -0.00128 0.00000 0.02232 0.02147 2.00519 A43 1.92687 -0.00014 0.00000 0.00118 0.00105 1.92792 A44 2.33243 0.00041 0.00000 0.00230 0.00237 2.33480 A45 2.02148 -0.00022 0.00000 -0.00321 -0.00312 2.01836 A46 1.91718 -0.00066 0.00000 -0.00540 -0.00542 1.91175 A47 1.88797 0.00065 0.00000 -0.00488 -0.00482 1.88315 A48 2.03158 -0.00107 0.00000 0.00257 0.00249 2.03407 A49 2.36011 0.00048 0.00000 0.00260 0.00257 2.36267 A50 1.95093 0.00189 0.00000 0.03974 0.03928 1.99020 A51 2.44053 0.00042 0.00000 -0.03491 -0.03613 2.40440 A52 0.98272 0.00579 0.00000 0.00234 0.00246 0.98518 A53 1.87794 -0.00092 0.00000 0.00618 0.00572 1.88366 A54 2.00718 0.00015 0.00000 0.01535 0.01541 2.02259 A55 1.74102 0.00035 0.00000 0.01807 0.01936 1.76038 A56 1.33573 -0.00301 0.00000 -0.01179 -0.01166 1.32407 A57 1.39400 -0.01494 0.00000 0.08419 0.08345 1.47745 A58 1.48755 -0.01008 0.00000 -0.00660 -0.00687 1.48068 A59 1.59916 0.00393 0.00000 0.01273 0.01276 1.61192 A60 2.64307 -0.00198 0.00000 0.01498 0.01520 2.65827 D1 0.96606 -0.00077 0.00000 -0.04112 -0.04260 0.92346 D2 -0.99971 -0.00256 0.00000 -0.00362 -0.00642 -1.00613 D3 -3.08090 0.00176 0.00000 0.06421 0.06518 -3.01573 D4 -0.66736 -0.00246 0.00000 -0.11787 -0.11250 -0.77985 D5 -2.15252 -0.00071 0.00000 -0.05139 -0.05284 -2.20536 D6 2.16490 -0.00250 0.00000 -0.01389 -0.01667 2.14823 D7 0.08371 0.00181 0.00000 0.05394 0.05493 0.13864 D8 2.49725 -0.00240 0.00000 -0.12815 -0.12274 2.37451 D9 0.02143 0.00026 0.00000 0.00033 0.00164 0.02307 D10 -3.11601 -0.00017 0.00000 -0.00447 -0.00353 -3.11953 D11 3.13854 0.00020 0.00000 0.01139 0.01260 -3.13204 D12 0.00111 -0.00024 0.00000 0.00659 0.00744 0.00854 D13 -0.93218 0.00076 0.00000 0.05904 0.05980 -0.87238 D14 1.20005 0.00129 0.00000 0.05311 0.05383 1.25388 D15 -3.04825 0.00117 0.00000 0.04788 0.04877 -2.99947 D16 1.15546 -0.00420 0.00000 0.00472 0.00514 1.16060 D17 -2.99550 -0.00366 0.00000 -0.00121 -0.00083 -2.99633 D18 -0.96061 -0.00378 0.00000 -0.00644 -0.00589 -0.96650 D19 3.11008 -0.00037 0.00000 -0.03670 -0.03731 3.07277 D20 -1.04087 0.00016 0.00000 -0.04262 -0.04329 -1.08416 D21 0.99402 0.00005 0.00000 -0.04786 -0.04834 0.94567 D22 1.61244 -0.00123 0.00000 -0.00124 -0.00199 1.61044 D23 -2.53852 -0.00070 0.00000 -0.00717 -0.00797 -2.54649 D24 -0.50363 -0.00082 0.00000 -0.01240 -0.01302 -0.51665 D25 -2.68507 0.01449 0.00000 0.01452 0.01714 -2.66794 D26 0.91611 0.00216 0.00000 0.01841 0.02151 0.93762 D27 2.83586 0.00069 0.00000 0.05626 0.06203 2.89789 D28 1.56993 0.01435 0.00000 0.00760 0.00658 1.57650 D29 -1.11207 0.00202 0.00000 0.01149 0.01094 -1.10113 D30 0.80768 0.00054 0.00000 0.04933 0.05146 0.85914 D31 -0.50583 0.01039 0.00000 -0.01099 -0.01201 -0.51783 D32 3.09536 -0.00195 0.00000 -0.00711 -0.00764 3.08772 D33 -1.26807 -0.00342 0.00000 0.03074 0.03288 -1.23519 D34 -0.52963 0.00160 0.00000 0.14979 0.14539 -0.38423 D35 -2.33001 -0.00059 0.00000 0.05037 0.05169 -2.27832 D36 1.96041 -0.00223 0.00000 0.00304 0.00637 1.96678 D37 0.02219 0.00162 0.00000 -0.03617 -0.03615 -0.01396 D38 2.10927 0.00096 0.00000 -0.03151 -0.03141 2.07786 D39 -2.11469 0.00174 0.00000 -0.03948 -0.03928 -2.15397 D40 -2.08244 0.00122 0.00000 -0.02634 -0.02628 -2.10872 D41 0.00464 0.00056 0.00000 -0.02168 -0.02154 -0.01690 D42 2.06386 0.00133 0.00000 -0.02965 -0.02940 2.03446 D43 2.15659 0.00216 0.00000 -0.02037 -0.02055 2.13604 D44 -2.03952 0.00149 0.00000 -0.01570 -0.01581 -2.05533 D45 0.01970 0.00227 0.00000 -0.02368 -0.02367 -0.00397 D46 0.90393 -0.00259 0.00000 -0.01151 -0.01190 0.89203 D47 -1.15765 0.00276 0.00000 0.00085 0.00082 -1.15683 D48 3.10744 0.00060 0.00000 0.01459 0.01481 3.12225 D49 -1.60919 -0.00067 0.00000 0.00299 0.00302 -1.60618 D50 -1.21768 -0.00253 0.00000 -0.01378 -0.01417 -1.23184 D51 3.00393 0.00282 0.00000 -0.00142 -0.00145 3.00248 D52 0.98583 0.00066 0.00000 0.01232 0.01254 0.99838 D53 2.55238 -0.00061 0.00000 0.00072 0.00075 2.55313 D54 2.94699 -0.00392 0.00000 -0.01043 -0.01096 2.93603 D55 0.88541 0.00143 0.00000 0.00192 0.00175 0.88717 D56 -1.13268 -0.00073 0.00000 0.01567 0.01575 -1.11693 D57 0.43387 -0.00201 0.00000 0.00407 0.00395 0.43782 D58 1.71574 0.00070 0.00000 0.00251 0.00272 1.71845 D59 -0.37836 0.00179 0.00000 -0.00247 -0.00237 -0.38073 D60 -2.48451 0.00118 0.00000 -0.00303 -0.00294 -2.48745 D61 -0.97641 0.00101 0.00000 0.03419 0.03442 -0.94198 D62 2.16127 0.00142 0.00000 0.03868 0.03929 2.20056 D63 0.93279 0.00131 0.00000 0.03743 0.03757 0.97036 D64 -2.21271 0.00172 0.00000 0.04192 0.04243 -2.17028 D65 3.10625 -0.00274 0.00000 0.00260 0.00264 3.10889 D66 -0.03926 -0.00233 0.00000 0.00709 0.00751 -0.03175 D67 0.46336 0.00174 0.00000 0.04621 0.04620 0.50956 D68 -2.68215 0.00215 0.00000 0.05070 0.05106 -2.63108 D69 1.12962 -0.00092 0.00000 0.00663 0.00760 1.13722 D70 -1.80232 -0.01132 0.00000 -0.08008 -0.07858 -1.88090 D71 -0.72563 -0.00130 0.00000 0.01033 0.01047 -0.71516 D72 -0.86612 -0.00137 0.00000 -0.00644 -0.00548 -0.87161 D73 2.48512 -0.01177 0.00000 -0.09316 -0.09166 2.39346 D74 -2.72138 -0.00175 0.00000 -0.00275 -0.00261 -2.72398 D75 -3.08129 0.00206 0.00000 0.01543 0.01594 -3.06535 D76 0.26996 -0.00834 0.00000 -0.07129 -0.07024 0.19971 D77 1.34664 0.00168 0.00000 0.01912 0.01881 1.36545 D78 2.37852 -0.00126 0.00000 0.00974 0.00997 2.38849 D79 -0.26673 0.00026 0.00000 -0.00442 -0.00443 -0.27116 D80 0.73413 -0.00329 0.00000 -0.01383 -0.01368 0.72045 D81 -1.91112 -0.00176 0.00000 -0.02799 -0.02808 -1.93920 D82 -1.94922 0.00059 0.00000 0.02464 0.02454 -1.92467 D83 1.68872 0.00211 0.00000 0.01048 0.01014 1.69886 D84 -2.64789 -0.01194 0.00000 -0.01130 -0.01164 -2.65954 D85 0.41381 -0.01115 0.00000 -0.00686 -0.00653 0.40728 D86 0.03476 0.00051 0.00000 -0.01965 -0.02026 0.01450 D87 3.09646 0.00130 0.00000 -0.01521 -0.01515 3.08132 D88 -1.97882 0.00339 0.00000 -0.06018 -0.06150 -2.04031 D89 1.08289 0.00417 0.00000 -0.05574 -0.05639 1.02650 D90 -0.02085 -0.00080 0.00000 -0.01368 -0.01507 -0.03592 D91 2.97944 0.00626 0.00000 0.03813 0.03911 3.01854 D92 1.05744 0.00632 0.00000 0.00458 0.00361 1.06105 D93 -2.93581 -0.00653 0.00000 -0.02728 -0.02889 -2.96470 D94 0.06448 0.00053 0.00000 0.02453 0.02529 0.08977 D95 -1.85751 0.00059 0.00000 -0.00902 -0.01021 -1.86772 D96 -1.18772 -0.01315 0.00000 0.04713 0.04716 -1.14056 D97 1.81256 -0.00609 0.00000 0.09894 0.10134 1.91391 D98 -0.10943 -0.00603 0.00000 0.06539 0.06584 -0.04359 D99 -2.79320 0.00507 0.00000 -0.03882 -0.03900 -2.83220 D100 1.63766 0.00722 0.00000 -0.07225 -0.07523 1.56243 D101 -0.12750 -0.00135 0.00000 0.00747 0.00767 -0.11982 D102 3.07830 -0.00201 0.00000 0.00366 0.00334 3.08164 D103 0.16724 0.00177 0.00000 0.00797 0.00814 0.17538 D104 -3.05079 0.00237 0.00000 0.01119 0.01081 -3.03998 D105 2.79493 0.00894 0.00000 0.06560 0.06338 2.85831 D106 -0.14249 -0.00139 0.00000 -0.02166 -0.02229 -0.16478 D107 1.95703 -0.00141 0.00000 0.00631 0.00675 1.96379 D108 -0.24940 0.00828 0.00000 0.06162 0.06010 -0.18930 D109 3.09637 -0.00206 0.00000 -0.02565 -0.02557 3.07080 D110 -1.08729 -0.00208 0.00000 0.00233 0.00347 -1.08382 D111 -1.75291 -0.00431 0.00000 -0.04151 -0.04102 -1.79394 D112 -0.27601 -0.01419 0.00000 -0.03074 -0.03056 -0.30658 D113 2.52751 -0.00350 0.00000 -0.06568 -0.06630 2.46122 D114 -2.27877 -0.01338 0.00000 -0.05492 -0.05583 -2.33461 D115 0.36017 -0.00153 0.00000 0.00401 0.00401 0.36418 D116 -1.08846 0.01199 0.00000 -0.00270 -0.00249 -1.09095 Item Value Threshold Converged? Maximum Force 0.019010 0.000450 NO RMS Force 0.004589 0.000300 NO Maximum Displacement 0.159921 0.001800 NO RMS Displacement 0.033013 0.001200 NO Predicted change in Energy=-1.751080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777994 -0.653174 1.183911 2 6 0 1.240423 -1.344325 -0.018304 3 6 0 2.581111 -0.796451 -0.465144 4 6 0 2.563226 0.735533 -0.548091 5 6 0 1.145137 1.281260 -0.161984 6 6 0 0.742248 0.689161 1.120479 7 6 0 0.103631 -0.854651 -1.566202 8 6 0 -0.512952 -1.128936 -2.895843 9 8 0 -0.756218 0.072415 -3.581440 10 6 0 -0.486829 1.158152 -2.735307 11 6 0 0.181114 0.636642 -1.526974 12 1 0 0.498917 -1.241375 2.067570 13 1 0 1.147682 -2.445742 0.002449 14 1 0 3.355272 -1.147395 0.267462 15 1 0 2.877996 -1.212448 -1.464425 16 1 0 3.309294 1.185488 0.147752 17 1 0 2.870263 0.971450 -1.628771 18 1 0 1.069993 2.391119 -0.183216 19 1 0 0.437969 1.344292 1.946136 20 1 0 1.077575 -1.371916 -1.754102 21 8 0 -0.775529 -2.151108 -3.510890 22 8 0 -0.760940 2.267250 -3.166592 23 1 0 1.208816 1.078281 -1.645550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461797 0.000000 3 C 2.447681 1.515677 0.000000 4 C 2.848753 2.521169 1.534333 0.000000 5 C 2.385008 2.631239 2.543779 1.567760 0.000000 6 C 1.344308 2.383289 2.846517 2.470270 1.468881 7 C 2.838746 1.981935 2.711757 3.100781 2.760195 8 C 4.305494 3.376529 3.948679 4.295469 4.004033 9 O 5.058542 4.323155 4.648009 4.545287 4.095013 10 C 4.498994 4.077732 4.287933 3.776951 3.049666 11 C 3.060848 2.706003 2.990188 2.577295 1.791109 12 H 1.097596 2.216145 3.308796 3.874432 3.428148 13 H 2.178490 1.105509 2.234619 3.525248 3.730628 14 H 2.779657 2.143135 1.122140 2.199519 3.311719 15 H 3.425854 2.188676 1.122388 2.175633 3.304199 16 H 3.295722 3.272271 2.198631 1.115022 2.188306 17 H 3.863699 3.257729 2.136144 1.147954 2.285499 18 H 3.349928 3.742965 3.538865 2.259168 1.112603 19 H 2.164827 3.425145 3.871707 3.332938 2.224462 20 H 3.039450 1.743639 2.062327 2.846571 3.094954 21 O 5.167049 4.112557 4.730613 5.315841 5.165780 22 O 5.461142 5.192364 5.277631 4.500309 3.692286 23 H 3.345055 2.918552 2.605987 1.776603 1.498740 6 7 8 9 10 6 C 0.000000 7 C 3.163770 0.000000 8 C 4.583867 1.491090 0.000000 9 O 4.973310 2.379070 1.404445 0.000000 10 C 4.074024 2.401421 2.292864 1.402617 0.000000 11 C 2.706776 1.493819 2.339400 2.327611 1.475869 12 H 2.164061 3.675610 5.066753 5.934031 5.458668 13 H 3.352906 2.466228 3.590512 4.776003 4.811963 14 H 3.305823 3.744488 4.996998 5.762493 5.393877 15 H 3.854771 2.799193 3.681638 4.397742 4.307776 16 H 2.789670 4.168463 5.406440 5.627983 4.766900 17 H 3.488052 3.315541 4.178903 4.215749 3.539682 18 H 2.168801 3.658077 4.717504 4.501040 3.233740 19 H 1.097039 4.157362 5.519589 5.796365 4.775543 20 H 3.552984 1.118676 1.972913 2.964465 3.132310 21 O 5.640954 2.497106 1.221502 2.224727 3.411170 22 O 4.809254 3.613169 3.415974 2.233701 1.221164 23 H 2.831963 2.227993 3.065864 2.936118 2.017217 11 12 13 14 15 11 C 0.000000 12 H 4.068009 0.000000 13 H 3.574140 2.477120 0.000000 14 H 4.059319 3.377571 2.574760 0.000000 15 H 3.270507 4.258620 2.581999 1.797626 0.000000 16 H 3.590467 4.180142 4.228417 2.336405 2.921512 17 H 2.711823 4.917603 4.159971 2.884517 2.190086 18 H 2.382012 4.311284 4.841046 4.236353 4.230374 19 H 3.553764 2.589234 4.318098 4.187733 4.911474 20 H 2.211229 3.867436 2.059972 3.053692 1.830535 21 O 3.552836 5.794053 4.016105 5.687434 4.291544 22 O 2.496937 6.426052 5.991490 6.355763 5.314840 23 H 1.124845 4.435315 3.890806 3.636003 2.840142 16 17 18 19 20 16 H 0.000000 17 H 1.842443 0.000000 18 H 2.564674 2.710362 0.000000 19 H 3.391741 4.339934 2.455492 0.000000 20 H 3.890750 2.953100 4.077765 4.634506 0.000000 21 O 6.419059 5.156020 5.925470 6.593144 2.669727 22 O 5.359281 4.150858 3.502598 5.331907 4.314950 23 H 2.763953 1.664963 1.970086 3.683093 2.456109 21 22 23 21 O 0.000000 22 O 4.431777 0.000000 23 H 4.224461 2.758107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308174 -0.595314 -1.178173 2 6 0 -1.537454 -1.329197 -0.176047 3 6 0 -1.871426 -0.837064 1.218064 4 6 0 -1.789008 0.692331 1.309362 5 6 0 -1.360527 1.294082 -0.073452 6 6 0 -2.233109 0.745639 -1.120076 7 6 0 0.378848 -0.837606 -0.295175 8 6 0 1.832250 -1.121736 -0.121270 9 8 0 2.544280 0.070922 0.086210 10 6 0 1.686407 1.166290 -0.091428 11 6 0 0.307008 0.650759 -0.189784 12 1 0 -2.908942 -1.153235 -1.907912 13 1 0 -1.507605 -2.426110 -0.310363 14 1 0 -2.904227 -1.196733 1.469375 15 1 0 -1.183982 -1.285777 1.983461 16 1 0 -2.774340 1.132988 1.589036 17 1 0 -1.036906 0.892767 2.153143 18 1 0 -1.300637 2.405048 -0.080579 19 1 0 -2.769190 1.429522 -1.789713 20 1 0 0.018885 -1.391443 0.607669 21 8 0 2.490944 -2.148478 -0.058110 22 8 0 2.199354 2.273686 -0.048971 23 1 0 -0.138583 1.054830 0.760716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3125894 0.6797948 0.5370138 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 458.6321953752 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003866 0.003951 0.000548 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) = 0.132819864322 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 6 -0.006259205 -0.006610333 -0.004326646 2 6 -0.022873584 -0.010472024 0.016612914 3 6 -0.000798170 0.007265201 0.003579025 4 6 0.001085470 -0.009011001 0.006022808 5 6 -0.018615723 -0.002191458 0.011164219 6 6 -0.005629016 0.004102359 -0.005054840 7 6 0.057279861 0.031417199 -0.002779536 8 6 -0.034350495 -0.016122215 0.021315333 9 8 -0.001543359 -0.000285476 0.003239020 10 6 -0.022493675 0.004711694 0.017147076 11 6 0.049785038 -0.000546486 0.029472532 12 1 -0.002459210 -0.000144449 -0.000878157 13 1 -0.000405156 -0.000893069 -0.001601298 14 1 -0.000620517 0.001036319 0.001210912 15 1 0.003043455 -0.001255648 0.000804836 16 1 0.000280117 0.000626775 -0.000383285 17 1 0.001381977 0.006488458 0.015942183 18 1 -0.000573379 -0.000632181 -0.001430608 19 1 -0.002205605 0.000019733 -0.000842507 20 1 0.002320374 -0.000444122 -0.032846652 21 8 0.002238908 0.000188457 -0.001407147 22 8 0.001179475 -0.000208691 -0.001061114 23 1 0.000232418 -0.007039042 -0.073899069 ------------------------------------------------------------------- Cartesian Forces: Max 0.073899069 RMS 0.016609162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014140651 RMS 0.003881655 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 --- -0.02798 -0.01063 0.00125 0.00263 0.00375 Eigenvalues --- 0.00617 0.00740 0.00962 0.01077 0.01280 Eigenvalues --- 0.01390 0.01489 0.01789 0.01891 0.02060 Eigenvalues --- 0.02327 0.02517 0.02719 0.02977 0.03163 Eigenvalues --- 0.03292 0.03318 0.03447 0.03671 0.03999 Eigenvalues --- 0.04306 0.04803 0.05106 0.05349 0.06813 Eigenvalues --- 0.07425 0.07834 0.08736 0.10004 0.10295 Eigenvalues --- 0.11256 0.13292 0.15302 0.15725 0.17636 Eigenvalues --- 0.20628 0.25668 0.26066 0.26802 0.28321 Eigenvalues --- 0.29211 0.30981 0.31965 0.32315 0.32360 Eigenvalues --- 0.32852 0.33835 0.35265 0.35578 0.35703 Eigenvalues --- 0.37506 0.37934 0.38361 0.42208 0.52949 Eigenvalues --- 0.63951 1.16261 1.171621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 A57 D96 D97 D100 1 0.56427 0.27174 0.20925 0.20484 -0.18274 R15 A39 D98 A41 D34 1 0.17468 -0.16933 0.16660 0.15261 0.15064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00443 -0.03525 -0.03029 -0.02798 2 R2 0.00227 0.01107 -0.02168 -0.01063 3 R3 0.00098 0.00264 -0.00387 0.00125 4 R4 -0.00726 -0.03438 0.00472 0.00263 5 R5 -0.12909 0.56427 0.01545 0.00375 6 R6 -0.00314 -0.01310 0.01280 0.00617 7 R7 0.14520 0.10531 -0.00992 0.00740 8 R8 0.00074 0.00008 -0.00638 0.00962 9 R9 0.00071 0.00512 0.00950 0.01077 10 R10 0.00079 -0.00079 -0.00188 0.01280 11 R11 0.02857 0.00185 -0.01638 0.01390 12 R12 -0.00106 0.00131 -0.00552 0.01489 13 R13 0.03358 0.00900 -0.00169 0.01789 14 R14 -0.01219 -0.01637 -0.00282 0.01891 15 R15 -0.17312 0.17468 0.01171 0.02060 16 R16 -0.00138 -0.00053 -0.00590 0.02327 17 R17 0.08098 0.03331 -0.00332 0.02517 18 R18 0.00084 0.00216 -0.01092 0.02719 19 R19 -0.00538 -0.01184 0.00405 0.02977 20 R20 -0.01525 -0.04462 -0.00360 0.03163 21 R21 0.00293 -0.05393 0.00177 0.03292 22 R22 0.00182 0.01245 -0.00018 0.03318 23 R23 0.00043 0.00057 -0.00404 0.03447 24 R24 0.00347 -0.00590 0.00386 0.03671 25 R25 -0.01011 0.00717 -0.00583 0.03999 26 R26 0.00035 0.00111 0.00257 0.04306 27 R27 -0.01116 -0.00108 -0.00040 0.04803 28 R28 0.11381 -0.01477 0.00270 0.05106 29 A1 0.00687 0.01107 -0.00111 0.05349 30 A2 -0.00215 -0.00033 -0.00211 0.06813 31 A3 -0.00472 -0.01054 -0.00177 0.07425 32 A4 0.01357 0.04356 0.00363 0.07834 33 A5 -0.06669 -0.01904 0.00087 0.08736 34 A6 -0.00118 0.04262 0.00066 0.10004 35 A7 -0.04275 -0.10056 -0.00029 0.10295 36 A8 0.03525 -0.08090 -0.00183 0.11256 37 A9 0.01091 0.02971 -0.00172 0.13292 38 A10 0.03415 0.01955 -0.00217 0.15302 39 A11 0.00378 -0.04787 -0.00060 0.15725 40 A12 -0.00481 -0.03958 0.00498 0.17636 41 A13 0.00149 0.01363 -0.00065 0.20628 42 A14 -0.00133 -0.01996 -0.00325 0.25668 43 A15 0.00381 0.00870 0.00603 0.26066 44 A16 0.00077 -0.00707 0.00424 0.26802 45 A17 -0.00176 0.00129 -0.00002 0.28321 46 A18 -0.00314 0.00265 -0.00639 0.29211 47 A19 -0.00287 0.00748 0.00445 0.30981 48 A20 0.00342 -0.00583 -0.00379 0.31965 49 A21 -0.01785 0.01913 -0.00039 0.32315 50 A22 -0.00305 0.00511 0.00400 0.32360 51 A23 0.01799 -0.01301 0.00014 0.32852 52 A24 0.00240 -0.01326 0.00354 0.33835 53 A25 0.01040 0.00627 0.00088 0.35265 54 A26 0.02733 -0.01355 0.00253 0.35578 55 A27 0.00315 -0.00222 0.00114 0.35703 56 A28 0.02286 -0.00461 -0.00428 0.37506 57 A29 -0.04975 0.03590 -0.00331 0.37934 58 A30 0.00183 0.00664 -0.00004 0.38361 59 A31 -0.00344 -0.00674 -0.00063 0.42208 60 A32 0.00745 -0.03432 -0.00458 0.52949 61 A33 -0.01733 -0.00229 -0.00127 0.63951 62 A34 -0.00297 0.01270 -0.00014 1.16261 63 A35 0.00008 -0.01076 -0.00081 1.17162 64 A36 0.00289 -0.00194 0.000001000.00000 65 A37 0.03316 0.04944 0.000001000.00000 66 A38 0.00957 -0.06916 0.000001000.00000 67 A39 0.11959 -0.16933 0.000001000.00000 68 A40 -0.00338 0.00085 0.000001000.00000 69 A41 -0.04253 0.15261 0.000001000.00000 70 A42 0.01001 0.03255 0.000001000.00000 71 A43 -0.00179 0.00571 0.000001000.00000 72 A44 0.00172 0.00235 0.000001000.00000 73 A45 0.00033 -0.00800 0.000001000.00000 74 A46 -0.00003 -0.01235 0.000001000.00000 75 A47 -0.01100 -0.00362 0.000001000.00000 76 A48 0.00289 0.00817 0.000001000.00000 77 A49 0.00677 -0.00482 0.000001000.00000 78 A50 0.02364 0.03421 0.000001000.00000 79 A51 -0.02010 -0.04461 0.000001000.00000 80 A52 0.10253 -0.04860 0.000001000.00000 81 A53 0.01095 0.01023 0.000001000.00000 82 A54 0.01270 0.00758 0.000001000.00000 83 A55 -0.01219 0.02210 0.000001000.00000 84 A56 0.00673 0.00833 0.000001000.00000 85 A57 -0.13534 0.27174 0.000001000.00000 86 A58 -0.12991 0.08428 0.000001000.00000 87 A59 -0.03177 -0.01007 0.000001000.00000 88 A60 -0.06870 0.06922 0.000001000.00000 89 D1 -0.01069 -0.05215 0.000001000.00000 90 D2 -0.02408 0.03146 0.000001000.00000 91 D3 0.01832 0.07891 0.000001000.00000 92 D4 -0.06530 -0.09062 0.000001000.00000 93 D5 -0.01066 -0.06798 0.000001000.00000 94 D6 -0.02405 0.01563 0.000001000.00000 95 D7 0.01835 0.06308 0.000001000.00000 96 D8 -0.06527 -0.10645 0.000001000.00000 97 D9 0.00428 -0.00207 0.000001000.00000 98 D10 0.00244 0.00122 0.000001000.00000 99 D11 0.00427 0.01477 0.000001000.00000 100 D12 0.00243 0.01807 0.000001000.00000 101 D13 0.01265 0.08822 0.000001000.00000 102 D14 0.01365 0.07470 0.000001000.00000 103 D15 0.01117 0.07085 0.000001000.00000 104 D16 -0.03985 0.04232 0.000001000.00000 105 D17 -0.03885 0.02880 0.000001000.00000 106 D18 -0.04133 0.02495 0.000001000.00000 107 D19 -0.01058 -0.05031 0.000001000.00000 108 D20 -0.00957 -0.06383 0.000001000.00000 109 D21 -0.01205 -0.06768 0.000001000.00000 110 D22 -0.01979 -0.00724 0.000001000.00000 111 D23 -0.01879 -0.02077 0.000001000.00000 112 D24 -0.02127 -0.02462 0.000001000.00000 113 D25 0.20265 -0.12207 0.000001000.00000 114 D26 0.03089 -0.01285 0.000001000.00000 115 D27 0.03627 0.06142 0.000001000.00000 116 D28 0.19597 -0.12298 0.000001000.00000 117 D29 0.02421 -0.01376 0.000001000.00000 118 D30 0.02959 0.06051 0.000001000.00000 119 D31 0.17012 -0.10923 0.000001000.00000 120 D32 -0.00165 -0.00002 0.000001000.00000 121 D33 0.00374 0.07425 0.000001000.00000 122 D34 0.07188 0.15064 0.000001000.00000 123 D35 0.01359 0.07431 0.000001000.00000 124 D36 0.00503 0.03656 0.000001000.00000 125 D37 0.00177 -0.06467 0.000001000.00000 126 D38 -0.00172 -0.05712 0.000001000.00000 127 D39 -0.00742 -0.06473 0.000001000.00000 128 D40 0.00194 -0.04375 0.000001000.00000 129 D41 -0.00156 -0.03620 0.000001000.00000 130 D42 -0.00726 -0.04380 0.000001000.00000 131 D43 0.00636 -0.04366 0.000001000.00000 132 D44 0.00287 -0.03611 0.000001000.00000 133 D45 -0.00283 -0.04372 0.000001000.00000 134 D46 -0.01032 -0.00057 0.000001000.00000 135 D47 0.02856 -0.03675 0.000001000.00000 136 D48 0.00312 0.01176 0.000001000.00000 137 D49 -0.00771 0.00787 0.000001000.00000 138 D50 -0.01084 -0.00122 0.000001000.00000 139 D51 0.02804 -0.03739 0.000001000.00000 140 D52 0.00260 0.01112 0.000001000.00000 141 D53 -0.00823 0.00722 0.000001000.00000 142 D54 -0.02339 0.02043 0.000001000.00000 143 D55 0.01549 -0.01575 0.000001000.00000 144 D56 -0.00995 0.03276 0.000001000.00000 145 D57 -0.02078 0.02887 0.000001000.00000 146 D58 0.01302 -0.01523 0.000001000.00000 147 D59 0.01829 -0.02979 0.000001000.00000 148 D60 0.00856 -0.01822 0.000001000.00000 149 D61 0.01168 0.04079 0.000001000.00000 150 D62 0.01342 0.03767 0.000001000.00000 151 D63 0.02478 0.04622 0.000001000.00000 152 D64 0.02652 0.04311 0.000001000.00000 153 D65 -0.00246 0.03349 0.000001000.00000 154 D66 -0.00073 0.03038 0.000001000.00000 155 D67 0.06600 0.04035 0.000001000.00000 156 D68 0.06773 0.03724 0.000001000.00000 157 D69 -0.01231 0.01999 0.000001000.00000 158 D70 -0.19535 0.01974 0.000001000.00000 159 D71 -0.04258 0.04310 0.000001000.00000 160 D72 -0.01952 0.00619 0.000001000.00000 161 D73 -0.20256 0.00594 0.000001000.00000 162 D74 -0.04979 0.02930 0.000001000.00000 163 D75 0.00691 -0.00202 0.000001000.00000 164 D76 -0.17613 -0.00227 0.000001000.00000 165 D77 -0.02336 0.02109 0.000001000.00000 166 D78 -0.03396 0.04276 0.000001000.00000 167 D79 0.02065 -0.02108 0.000001000.00000 168 D80 -0.08532 0.03679 0.000001000.00000 169 D81 -0.03070 -0.02705 0.000001000.00000 170 D82 -0.02533 0.04124 0.000001000.00000 171 D83 0.02929 -0.02260 0.000001000.00000 172 D84 -0.18516 0.09615 0.000001000.00000 173 D85 -0.18046 0.09691 0.000001000.00000 174 D86 -0.01049 -0.02115 0.000001000.00000 175 D87 -0.00578 -0.02039 0.000001000.00000 176 D88 -0.00611 -0.10650 0.000001000.00000 177 D89 -0.00141 -0.10575 0.000001000.00000 178 D90 -0.01315 -0.00667 0.000001000.00000 179 D91 0.11343 -0.01108 0.000001000.00000 180 D92 0.11440 -0.04931 0.000001000.00000 181 D93 -0.10135 0.01989 0.000001000.00000 182 D94 0.02523 0.01548 0.000001000.00000 183 D95 0.02621 -0.02275 0.000001000.00000 184 D96 -0.14890 0.20925 0.000001000.00000 185 D97 -0.02232 0.20484 0.000001000.00000 186 D98 -0.02135 0.16660 0.000001000.00000 187 D99 0.03876 -0.09162 0.000001000.00000 188 D100 0.06229 -0.18274 0.000001000.00000 189 D101 -0.00834 0.01959 0.000001000.00000 190 D102 -0.01219 0.01862 0.000001000.00000 191 D103 0.02329 -0.01086 0.000001000.00000 192 D104 0.00866 -0.01409 0.000001000.00000 193 D105 0.14560 -0.00395 0.000001000.00000 194 D106 -0.03083 -0.00561 0.000001000.00000 195 D107 -0.01784 0.01845 0.000001000.00000 196 D108 0.16477 -0.00067 0.000001000.00000 197 D109 -0.01166 -0.00233 0.000001000.00000 198 D110 0.00133 0.02173 0.000001000.00000 199 D111 -0.05788 -0.02154 0.000001000.00000 200 D112 -0.35890 0.10111 0.000001000.00000 201 D113 -0.06903 -0.05130 0.000001000.00000 202 D114 -0.37005 0.07136 0.000001000.00000 203 D115 -0.02815 0.02614 0.000001000.00000 204 D116 0.30080 -0.12412 0.000001000.00000 RFO step: Lambda0=1.938013924D-02 Lambda=-4.17762590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03127797 RMS(Int)= 0.00143123 Iteration 2 RMS(Cart)= 0.00102231 RMS(Int)= 0.00087307 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00087306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76240 -0.00428 0.00000 -0.02245 -0.02195 2.74045 R2 2.54037 0.00030 0.00000 0.00638 0.00682 2.54719 R3 2.07416 0.00000 0.00000 0.00139 0.00139 2.07555 R4 2.86422 0.00225 0.00000 -0.02231 -0.02300 2.84121 R5 3.74532 -0.01109 0.00000 0.20741 0.20592 3.95123 R6 2.08911 0.00089 0.00000 -0.00598 -0.00598 2.08313 R7 3.29500 0.00899 0.00000 0.10488 0.10628 3.40128 R8 2.89947 0.00003 0.00000 -0.00123 -0.00153 2.89794 R9 2.12054 0.00004 0.00000 0.00265 0.00265 2.12318 R10 2.12101 0.00055 0.00000 0.00019 0.00019 2.12120 R11 2.96264 0.00312 0.00000 0.01184 0.01172 2.97436 R12 2.10709 0.00020 0.00000 -0.00064 -0.00064 2.10645 R13 2.16932 0.00770 0.00000 0.01353 0.01344 2.18276 R14 2.77578 -0.00484 0.00000 -0.00730 -0.00738 2.76840 R15 3.38470 -0.01264 0.00000 -0.05030 -0.05054 3.33417 R16 2.10251 -0.00056 0.00000 0.00104 0.00104 2.10355 R17 2.83221 0.00201 0.00000 0.03882 0.03928 2.87149 R18 2.07310 -0.00001 0.00000 0.00107 0.00107 2.07417 R19 2.81775 -0.00237 0.00000 -0.00896 -0.00896 2.80879 R20 2.82291 -0.00184 0.00000 -0.01824 -0.01793 2.80498 R21 2.11399 0.00600 0.00000 -0.01738 -0.01839 2.09560 R22 2.65402 -0.00256 0.00000 0.00525 0.00499 2.65900 R23 2.30830 0.00007 0.00000 0.00002 0.00002 2.30832 R24 2.65056 -0.00215 0.00000 -0.00390 -0.00394 2.64662 R25 2.78899 -0.00221 0.00000 0.00700 0.00701 2.79600 R26 2.30767 -0.00008 0.00000 -0.00001 -0.00001 2.30766 R27 2.12565 0.00290 0.00000 -0.00247 -0.00140 2.12425 R28 3.14632 0.00200 0.00000 -0.01361 -0.01314 3.13318 A1 2.02831 0.00103 0.00000 0.00641 0.00628 2.03459 A2 2.08194 -0.00053 0.00000 0.00125 0.00128 2.08322 A3 2.17285 -0.00050 0.00000 -0.00751 -0.00748 2.16537 A4 1.92983 0.00072 0.00000 0.03227 0.03243 1.96226 A5 1.92202 -0.00554 0.00000 -0.04650 -0.04697 1.87505 A6 2.01427 -0.00065 0.00000 0.01886 0.01508 2.02936 A7 2.49255 -0.00226 0.00000 -0.07273 -0.07392 2.41863 A8 1.75972 0.00285 0.00000 -0.03121 -0.02962 1.73009 A9 2.02625 0.00163 0.00000 0.02625 0.02509 2.05134 A10 1.36418 0.00081 0.00000 0.01343 0.01392 1.37809 A11 1.78513 0.00076 0.00000 -0.01976 -0.02003 1.76510 A12 1.56588 0.00059 0.00000 -0.01631 -0.01696 1.54892 A13 1.94609 -0.00025 0.00000 0.00740 0.00644 1.95253 A14 1.88045 0.00039 0.00000 -0.00845 -0.00805 1.87240 A15 1.94172 0.00041 0.00000 0.00326 0.00340 1.94512 A16 1.93436 0.00018 0.00000 -0.00274 -0.00253 1.93182 A17 1.90183 -0.00026 0.00000 0.00032 0.00068 1.90251 A18 1.85757 -0.00047 0.00000 -0.00024 -0.00040 1.85717 A19 1.92281 -0.00033 0.00000 0.00490 0.00521 1.92802 A20 1.94055 0.00003 0.00000 -0.00472 -0.00487 1.93568 A21 1.82655 -0.00078 0.00000 -0.00507 -0.00491 1.82164 A22 1.88711 -0.00008 0.00000 0.00442 0.00437 1.89148 A23 1.98476 0.00013 0.00000 -0.00068 -0.00102 1.98373 A24 1.90244 0.00103 0.00000 0.00063 0.00068 1.90312 A25 1.89949 0.00108 0.00000 0.00584 0.00560 1.90509 A26 1.74556 0.00174 0.00000 0.00275 0.00312 1.74868 A27 1.98627 0.00112 0.00000 0.00375 0.00338 1.98965 A28 1.23517 -0.00050 0.00000 -0.00377 -0.00337 1.23180 A29 1.95269 -0.00447 0.00000 0.00032 0.00028 1.95296 A30 1.98257 0.00025 0.00000 -0.00277 -0.00236 1.98022 A31 2.53450 -0.00081 0.00000 0.00894 0.00864 2.54314 A32 1.88401 0.00023 0.00000 -0.00939 -0.00960 1.87441 A33 1.69016 -0.00036 0.00000 -0.00815 -0.00828 1.68188 A34 2.02240 0.00060 0.00000 0.00808 0.00741 2.02981 A35 2.17507 -0.00014 0.00000 -0.00722 -0.00689 2.16819 A36 2.08571 -0.00046 0.00000 -0.00086 -0.00054 2.08518 A37 2.66415 0.00079 0.00000 0.02991 0.03029 2.69443 A38 1.76847 0.00110 0.00000 -0.02711 -0.02768 1.74079 A39 1.06737 0.00837 0.00000 -0.03091 -0.03100 1.03637 A40 1.80134 0.00040 0.00000 0.00527 0.00505 1.80639 A41 1.69630 -0.00416 0.00000 0.05335 0.05352 1.74982 A42 2.00519 -0.00061 0.00000 0.01215 0.01132 2.01651 A43 1.92792 0.00002 0.00000 -0.00038 -0.00028 1.92764 A44 2.33480 0.00033 0.00000 0.00521 0.00514 2.33994 A45 2.01836 -0.00030 0.00000 -0.00419 -0.00424 2.01412 A46 1.91175 -0.00040 0.00000 -0.00445 -0.00449 1.90726 A47 1.88315 0.00064 0.00000 -0.00149 -0.00151 1.88163 A48 2.03407 -0.00072 0.00000 0.00352 0.00347 2.03753 A49 2.36267 0.00011 0.00000 -0.00220 -0.00219 2.36048 A50 1.99020 0.00166 0.00000 0.02892 0.02841 2.01862 A51 2.40440 0.00012 0.00000 -0.01946 -0.02155 2.38286 A52 0.98518 0.00549 0.00000 0.03698 0.03730 1.02248 A53 1.88366 -0.00098 0.00000 -0.00198 -0.00222 1.88144 A54 2.02259 0.00027 0.00000 0.01318 0.01232 2.03491 A55 1.76038 0.00056 0.00000 0.00336 0.00437 1.76475 A56 1.32407 -0.00150 0.00000 0.01253 0.01289 1.33696 A57 1.47745 -0.01157 0.00000 0.06969 0.06893 1.54638 A58 1.48068 -0.00893 0.00000 -0.04472 -0.04482 1.43586 A59 1.61192 0.00293 0.00000 0.00184 0.00111 1.61303 A60 2.65827 -0.00186 0.00000 -0.01184 -0.01318 2.64508 D1 0.92346 -0.00105 0.00000 -0.03522 -0.03627 0.88720 D2 -1.00613 -0.00185 0.00000 0.00989 0.00789 -0.99825 D3 -3.01573 0.00146 0.00000 0.05560 0.05612 -2.95961 D4 -0.77985 -0.00220 0.00000 -0.06286 -0.05903 -0.83889 D5 -2.20536 -0.00119 0.00000 -0.04716 -0.04820 -2.25356 D6 2.14823 -0.00199 0.00000 -0.00205 -0.00404 2.14419 D7 0.13864 0.00132 0.00000 0.04366 0.04419 0.18283 D8 2.37451 -0.00234 0.00000 -0.07480 -0.07096 2.30355 D9 0.02307 0.00034 0.00000 0.00434 0.00513 0.02820 D10 -3.11953 -0.00010 0.00000 0.00043 0.00109 -3.11844 D11 -3.13204 0.00048 0.00000 0.01706 0.01776 -3.11428 D12 0.00854 0.00004 0.00000 0.01315 0.01372 0.02227 D13 -0.87238 0.00099 0.00000 0.05106 0.05167 -0.82071 D14 1.25388 0.00132 0.00000 0.04665 0.04717 1.30105 D15 -2.99947 0.00121 0.00000 0.04315 0.04378 -2.95569 D16 1.16060 -0.00358 0.00000 -0.00512 -0.00491 1.15569 D17 -2.99633 -0.00325 0.00000 -0.00953 -0.00941 -3.00574 D18 -0.96650 -0.00336 0.00000 -0.01304 -0.01279 -0.97929 D19 3.07277 -0.00040 0.00000 -0.03681 -0.03709 3.03568 D20 -1.08416 -0.00007 0.00000 -0.04121 -0.04159 -1.12575 D21 0.94567 -0.00018 0.00000 -0.04472 -0.04497 0.90070 D22 1.61044 -0.00107 0.00000 -0.01812 -0.01836 1.59208 D23 -2.54649 -0.00074 0.00000 -0.02253 -0.02286 -2.56935 D24 -0.51665 -0.00085 0.00000 -0.02603 -0.02625 -0.54290 D25 -2.66794 0.01269 0.00000 0.03887 0.04111 -2.62683 D26 0.93762 0.00215 0.00000 0.01247 0.01503 0.95264 D27 2.89789 0.00081 0.00000 0.04054 0.04437 2.94226 D28 1.57650 0.01265 0.00000 0.03657 0.03614 1.61264 D29 -1.10113 0.00210 0.00000 0.01016 0.01006 -1.09107 D30 0.85914 0.00076 0.00000 0.03824 0.03940 0.89855 D31 -0.51783 0.00959 0.00000 0.02635 0.02591 -0.49193 D32 3.08772 -0.00095 0.00000 -0.00006 -0.00018 3.08754 D33 -1.23519 -0.00229 0.00000 0.02801 0.02917 -1.20602 D34 -0.38423 0.00170 0.00000 0.09779 0.09466 -0.28958 D35 -2.27832 -0.00007 0.00000 0.04224 0.04280 -2.23552 D36 1.96678 -0.00151 0.00000 0.01289 0.01471 1.98149 D37 -0.01396 0.00102 0.00000 -0.03295 -0.03287 -0.04683 D38 2.07786 0.00072 0.00000 -0.02725 -0.02714 2.05072 D39 -2.15397 0.00151 0.00000 -0.03175 -0.03151 -2.18548 D40 -2.10872 0.00057 0.00000 -0.02534 -0.02526 -2.13399 D41 -0.01690 0.00028 0.00000 -0.01964 -0.01953 -0.03643 D42 2.03446 0.00106 0.00000 -0.02414 -0.02390 2.01055 D43 2.13604 0.00119 0.00000 -0.02366 -0.02373 2.11231 D44 -2.05533 0.00089 0.00000 -0.01796 -0.01799 -2.07332 D45 -0.00397 0.00168 0.00000 -0.02246 -0.02237 -0.02634 D46 0.89203 -0.00212 0.00000 -0.00859 -0.00865 0.88338 D47 -1.15683 0.00166 0.00000 -0.01246 -0.01260 -1.16943 D48 3.12225 -0.00003 0.00000 -0.00459 -0.00453 3.11772 D49 -1.60618 -0.00107 0.00000 -0.01698 -0.01681 -1.62298 D50 -1.23184 -0.00191 0.00000 -0.00859 -0.00865 -1.24049 D51 3.00248 0.00187 0.00000 -0.01246 -0.01259 2.98988 D52 0.99838 0.00018 0.00000 -0.00459 -0.00453 0.99384 D53 2.55313 -0.00086 0.00000 -0.01697 -0.01680 2.53633 D54 2.93603 -0.00324 0.00000 -0.01209 -0.01197 2.92406 D55 0.88717 0.00054 0.00000 -0.01596 -0.01591 0.87126 D56 -1.11693 -0.00116 0.00000 -0.00809 -0.00785 -1.12478 D57 0.43782 -0.00219 0.00000 -0.02048 -0.02012 0.41770 D58 1.71845 0.00092 0.00000 0.01436 0.01458 1.73303 D59 -0.38073 0.00176 0.00000 0.01208 0.01200 -0.36873 D60 -2.48745 0.00104 0.00000 0.00644 0.00661 -2.48084 D61 -0.94198 0.00104 0.00000 0.02735 0.02727 -0.91471 D62 2.20056 0.00146 0.00000 0.03105 0.03111 2.23167 D63 0.97036 0.00145 0.00000 0.03399 0.03421 1.00458 D64 -2.17028 0.00187 0.00000 0.03769 0.03806 -2.13222 D65 3.10889 -0.00153 0.00000 0.01969 0.01997 3.12886 D66 -0.03175 -0.00111 0.00000 0.02339 0.02381 -0.00794 D67 0.50956 0.00155 0.00000 0.03048 0.03079 0.54035 D68 -2.63108 0.00197 0.00000 0.03418 0.03463 -2.59645 D69 1.13722 -0.00014 0.00000 0.01144 0.01265 1.14987 D70 -1.88090 -0.01009 0.00000 -0.08307 -0.08196 -1.96286 D71 -0.71516 -0.00104 0.00000 0.00140 0.00158 -0.71358 D72 -0.87161 -0.00059 0.00000 0.00319 0.00448 -0.86713 D73 2.39346 -0.01053 0.00000 -0.09133 -0.09014 2.30332 D74 -2.72398 -0.00148 0.00000 -0.00686 -0.00660 -2.73058 D75 -3.06535 0.00201 0.00000 0.01333 0.01419 -3.05116 D76 0.19971 -0.00794 0.00000 -0.08118 -0.08042 0.11930 D77 1.36545 0.00112 0.00000 0.00328 0.00312 1.36857 D78 2.38849 -0.00100 0.00000 0.00073 0.00112 2.38960 D79 -0.27116 0.00047 0.00000 0.00912 0.00909 -0.26207 D80 0.72045 -0.00237 0.00000 -0.00239 -0.00224 0.71821 D81 -1.93920 -0.00091 0.00000 0.00600 0.00574 -1.93347 D82 -1.92467 0.00031 0.00000 0.00744 0.00752 -1.91715 D83 1.69886 0.00178 0.00000 0.01583 0.01549 1.71435 D84 -2.65954 -0.01071 0.00000 -0.04153 -0.04214 -2.70168 D85 0.40728 -0.00971 0.00000 -0.03051 -0.03038 0.37690 D86 0.01450 -0.00001 0.00000 -0.01826 -0.01883 -0.00433 D87 3.08132 0.00099 0.00000 -0.00723 -0.00707 3.07424 D88 -2.04031 0.00191 0.00000 -0.05023 -0.05149 -2.09180 D89 1.02650 0.00291 0.00000 -0.03920 -0.03973 0.98677 D90 -0.03592 -0.00125 0.00000 -0.01690 -0.01838 -0.05430 D91 3.01854 0.00579 0.00000 0.04781 0.04789 3.06644 D92 1.06105 0.00560 0.00000 0.03774 0.03713 1.09818 D93 -2.96470 -0.00611 0.00000 -0.04052 -0.04151 -3.00620 D94 0.08977 0.00093 0.00000 0.02418 0.02476 0.11454 D95 -1.86772 0.00073 0.00000 0.01411 0.01400 -1.85372 D96 -1.14056 -0.01094 0.00000 0.02864 0.02841 -1.11215 D97 1.91391 -0.00390 0.00000 0.09334 0.09468 2.00858 D98 -0.04359 -0.00409 0.00000 0.08327 0.08392 0.04033 D99 -2.83220 0.00370 0.00000 -0.01694 -0.01746 -2.84967 D100 1.56243 0.00562 0.00000 -0.05467 -0.05660 1.50584 D101 -0.11982 -0.00098 0.00000 0.00481 0.00503 -0.11480 D102 3.08164 -0.00181 0.00000 -0.00443 -0.00474 3.07691 D103 0.17538 0.00166 0.00000 0.01066 0.01074 0.18612 D104 -3.03998 0.00197 0.00000 0.00857 0.00799 -3.03198 D105 2.85831 0.00807 0.00000 0.06944 0.06789 2.92620 D106 -0.16478 -0.00160 0.00000 -0.02285 -0.02329 -0.18807 D107 1.96379 -0.00143 0.00000 -0.00706 -0.00804 1.95575 D108 -0.18930 0.00772 0.00000 0.07172 0.07102 -0.11828 D109 3.07080 -0.00195 0.00000 -0.02056 -0.02016 3.05063 D110 -1.08382 -0.00179 0.00000 -0.00477 -0.00491 -1.08873 D111 -1.79394 -0.00382 0.00000 -0.04145 -0.04159 -1.83553 D112 -0.30658 -0.01414 0.00000 -0.12036 -0.12001 -0.42658 D113 2.46122 -0.00312 0.00000 -0.04718 -0.04741 2.41380 D114 -2.33461 -0.01344 0.00000 -0.12608 -0.12583 -2.46044 D115 0.36418 -0.00152 0.00000 -0.01506 -0.01485 0.34933 D116 -1.09095 0.01181 0.00000 0.07586 0.07560 -1.01535 Item Value Threshold Converged? Maximum Force 0.014141 0.000450 NO RMS Force 0.003882 0.000300 NO Maximum Displacement 0.141849 0.001800 NO RMS Displacement 0.031692 0.001200 NO Predicted change in Energy=-1.099127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784124 -0.655716 1.189716 2 6 0 1.303688 -1.365018 0.036473 3 6 0 2.613698 -0.802316 -0.440780 4 6 0 2.574197 0.727104 -0.545670 5 6 0 1.140184 1.266633 -0.185287 6 6 0 0.715261 0.686830 1.091200 7 6 0 0.108074 -0.857452 -1.602048 8 6 0 -0.538908 -1.105478 -2.917011 9 8 0 -0.798932 0.111251 -3.574157 10 6 0 -0.500995 1.174768 -2.712966 11 6 0 0.214074 0.621854 -1.541593 12 1 0 0.475072 -1.224140 2.077250 13 1 0 1.194248 -2.461856 0.048176 14 1 0 3.403124 -1.129850 0.288515 15 1 0 2.905395 -1.229635 -1.436920 16 1 0 3.309933 1.192671 0.150366 17 1 0 2.892707 0.948191 -1.633717 18 1 0 1.051987 2.375759 -0.219414 19 1 0 0.362906 1.347503 1.893751 20 1 0 1.064441 -1.399745 -1.747099 21 8 0 -0.828384 -2.112433 -3.544969 22 8 0 -0.788996 2.295356 -3.103566 23 1 0 1.239291 1.059238 -1.687327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450181 0.000000 3 C 2.455066 1.503506 0.000000 4 C 2.850985 2.515961 1.533522 0.000000 5 C 2.390154 2.646034 2.552855 1.573963 0.000000 6 C 1.347915 2.380919 2.858073 2.477218 1.464974 7 C 2.879529 2.090901 2.762197 3.115850 2.753943 8 C 4.337961 3.490786 4.020267 4.321231 3.988555 9 O 5.078266 4.431369 4.722150 4.574824 4.071796 10 C 4.498125 4.155335 4.332782 3.788718 3.015140 11 C 3.068744 2.761379 2.999707 2.563810 1.764366 12 H 1.098333 2.207084 3.330485 3.885021 3.430072 13 H 2.175651 1.102346 2.237853 3.525107 3.736182 14 H 2.810005 2.127548 1.123541 2.198013 3.329942 15 H 3.424674 2.180523 1.122490 2.175511 3.303620 16 H 3.297953 3.252655 2.194122 1.114686 2.196803 17 H 3.871746 3.265801 2.136638 1.155065 2.295799 18 H 3.353690 3.757958 3.547972 2.267516 1.113151 19 H 2.164712 3.419404 3.890735 3.350444 2.221058 20 H 3.042538 1.799881 2.112720 2.871634 3.091045 21 O 5.209554 4.234512 4.816671 5.351292 5.155658 22 O 5.442040 5.257139 5.316420 4.507029 3.646417 23 H 3.380180 2.975341 2.628356 1.787643 1.519526 6 7 8 9 10 6 C 0.000000 7 C 3.163395 0.000000 8 C 4.566296 1.486348 0.000000 9 O 4.938586 2.377028 1.407083 0.000000 10 C 4.023561 2.394791 2.289671 1.400530 0.000000 11 C 2.680861 1.484331 2.332902 2.327705 1.479578 12 H 2.163744 3.715693 5.097536 5.945145 5.445515 13 H 3.351351 2.545019 3.692685 4.869799 4.870605 14 H 3.342040 3.808646 5.080906 5.841048 5.437123 15 H 3.854986 2.826799 3.750907 4.481941 4.360383 16 H 2.805952 4.186390 5.431746 5.650160 4.766777 17 H 3.497821 3.318966 4.200045 4.253702 3.568379 18 H 2.164157 3.640921 4.682626 4.450641 3.173631 19 H 1.097602 4.140939 5.474834 5.725050 4.690202 20 H 3.540008 1.108945 2.006493 3.015528 3.164112 21 O 5.631410 2.495370 1.221510 2.224071 3.406627 22 O 4.737743 3.605481 3.415117 2.234250 1.221159 23 H 2.851931 2.227247 3.059429 2.934819 2.023334 11 12 13 14 15 11 C 0.000000 12 H 4.070852 0.000000 13 H 3.605187 2.483203 0.000000 14 H 4.072813 3.432485 2.590587 0.000000 15 H 3.268360 4.272691 2.579128 1.798560 0.000000 16 H 3.573920 4.194078 4.223995 2.328491 2.924156 17 H 2.700010 4.933078 4.164367 2.876414 2.186736 18 H 2.350838 4.308917 4.847098 4.251486 4.232766 19 H 3.514300 2.580620 4.313757 4.237568 4.919274 20 H 2.202775 3.873478 2.089962 3.112235 1.874636 21 O 3.546345 5.839299 4.138095 5.793681 4.377706 22 O 2.499303 6.389489 6.041341 6.388436 5.371386 23 H 1.124105 4.468767 3.925825 3.657627 2.842102 16 17 18 19 20 16 H 0.000000 17 H 1.848459 0.000000 18 H 2.575802 2.725152 0.000000 19 H 3.427584 4.359171 2.449001 0.000000 20 H 3.919595 2.977955 4.072886 4.614684 0.000000 21 O 6.457932 5.183322 5.893979 6.555151 2.706113 22 O 5.348383 4.186913 3.422574 5.215215 4.350747 23 H 2.771728 1.658008 1.980677 3.698008 2.465916 21 22 23 21 O 0.000000 22 O 4.430011 0.000000 23 H 4.217299 2.765441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310071 -0.559381 -1.207404 2 6 0 -1.635008 -1.332851 -0.183168 3 6 0 -1.937872 -0.836621 1.203395 4 6 0 -1.805544 0.687717 1.306222 5 6 0 -1.320754 1.291751 -0.063990 6 6 0 -2.169927 0.779649 -1.142325 7 6 0 0.397540 -0.850349 -0.271527 8 6 0 1.849113 -1.128578 -0.114196 9 8 0 2.560141 0.068877 0.086860 10 6 0 1.691278 1.155311 -0.075074 11 6 0 0.311276 0.625524 -0.138883 12 1 0 -2.895569 -1.080013 -1.977124 13 1 0 -1.601731 -2.423758 -0.338030 14 1 0 -2.983858 -1.161938 1.453247 15 1 0 -1.266645 -1.314086 1.965934 16 1 0 -2.782603 1.154895 1.570089 17 1 0 -1.062068 0.853037 2.174604 18 1 0 -1.227632 2.400999 -0.062102 19 1 0 -2.642221 1.484410 -1.838730 20 1 0 -0.008483 -1.431526 0.581197 21 8 0 2.518460 -2.149357 -0.068669 22 8 0 2.192347 2.268581 -0.046942 23 1 0 -0.116966 1.020143 0.822624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3109303 0.6723840 0.5332173 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 457.8277465778 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003762 0.003875 0.003382 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) = 0.122064923576 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005046194 -0.005833940 -0.003005822 2 6 -0.017854411 -0.009072035 0.019895843 3 6 -0.000655735 0.007359561 0.002125695 4 6 -0.000557382 -0.006902542 0.003997638 5 6 -0.017937472 -0.005934693 0.006736764 6 6 -0.003929668 0.003677551 -0.003278869 7 6 0.049756537 0.029235100 -0.010088968 8 6 -0.032428160 -0.015087983 0.020408102 9 8 -0.002257059 0.000488655 0.002319178 10 6 -0.021212885 0.004038488 0.016219185 11 6 0.049214692 0.004700451 0.031932910 12 1 -0.002801265 -0.000138375 -0.001069341 13 1 -0.000323748 -0.001400484 -0.002922099 14 1 -0.000137480 0.001038221 0.000885278 15 1 0.002212553 -0.001364525 0.000621955 16 1 -0.000229949 0.001165780 -0.000534770 17 1 -0.000196638 0.006302009 0.019505381 18 1 0.000911445 -0.000557509 -0.000990621 19 1 -0.002647479 -0.000257925 -0.001040396 20 1 0.001765440 -0.003462129 -0.025182357 21 8 0.002342285 -0.000181404 -0.001713026 22 8 0.001128104 -0.000034727 -0.000870104 23 1 0.000884471 -0.007777544 -0.073951560 ------------------------------------------------------------------- Cartesian Forces: Max 0.073951560 RMS 0.015885978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014407506 RMS 0.003470161 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 --- -0.02585 -0.01073 0.00120 0.00254 0.00376 Eigenvalues --- 0.00606 0.00732 0.00960 0.01071 0.01281 Eigenvalues --- 0.01421 0.01502 0.01796 0.01892 0.02045 Eigenvalues --- 0.02336 0.02513 0.02736 0.02965 0.03161 Eigenvalues --- 0.03290 0.03317 0.03441 0.03680 0.03996 Eigenvalues --- 0.04294 0.04820 0.05134 0.05344 0.06810 Eigenvalues --- 0.07417 0.07830 0.08755 0.10003 0.10290 Eigenvalues --- 0.11275 0.13316 0.15362 0.15737 0.17687 Eigenvalues --- 0.20650 0.25699 0.26151 0.26628 0.28311 Eigenvalues --- 0.29215 0.30984 0.31971 0.32311 0.32366 Eigenvalues --- 0.32847 0.33840 0.35247 0.35575 0.35706 Eigenvalues --- 0.37512 0.37940 0.38357 0.42198 0.52952 Eigenvalues --- 0.63915 1.16262 1.171651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 A57 D96 R15 D97 1 0.54056 0.26288 0.21227 0.20281 0.19817 D100 A39 D116 A41 D98 1 -0.18511 -0.16661 -0.15068 0.14946 0.14644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00333 -0.03407 -0.02731 -0.02585 2 R2 0.00366 0.01274 -0.02249 -0.01073 3 R3 0.00093 0.00265 -0.00464 0.00120 4 R4 -0.01137 -0.02884 0.00646 0.00254 5 R5 -0.10087 0.54056 0.01385 0.00376 6 R6 -0.00314 -0.01043 -0.01166 0.00606 7 R7 0.14942 0.10807 -0.00803 0.00732 8 R8 -0.00084 0.00016 -0.00533 0.00960 9 R9 0.00085 0.00507 0.00760 0.01071 10 R10 0.00065 -0.00055 -0.00051 0.01281 11 R11 0.02982 -0.00396 0.01289 0.01421 12 R12 -0.00092 0.00178 -0.00744 0.01502 13 R13 0.03242 0.00966 -0.00208 0.01796 14 R14 -0.01196 -0.01750 -0.00275 0.01892 15 R15 -0.16745 0.20281 0.00989 0.02045 16 R16 -0.00099 -0.00184 -0.00533 0.02336 17 R17 0.09235 0.01594 -0.00267 0.02513 18 R18 0.00078 0.00217 -0.00925 0.02736 19 R19 -0.00530 -0.01055 0.00294 0.02965 20 R20 -0.01203 -0.04534 -0.00324 0.03161 21 R21 -0.00261 -0.04939 0.00107 0.03290 22 R22 0.00056 0.01369 -0.00022 0.03317 23 R23 0.00035 0.00084 -0.00306 0.03441 24 R24 0.00238 -0.00570 0.00327 0.03680 25 R25 -0.00767 0.00446 -0.00455 0.03996 26 R26 0.00028 0.00137 0.00169 0.04294 27 R27 -0.00971 -0.00012 -0.00031 0.04820 28 R28 0.11843 -0.01109 0.00220 0.05134 29 A1 0.00748 0.01016 -0.00060 0.05344 30 A2 -0.00223 0.00033 -0.00160 0.06810 31 A3 -0.00525 -0.01047 -0.00128 0.07417 32 A4 0.01600 0.04009 0.00264 0.07830 33 A5 -0.06752 -0.01541 0.00091 0.08755 34 A6 -0.00476 0.03386 0.00049 0.10003 35 A7 -0.04761 -0.09682 -0.00029 0.10290 36 A8 0.03386 -0.07626 -0.00128 0.11275 37 A9 0.01190 0.02239 -0.00100 0.13316 38 A10 0.03606 0.01725 -0.00106 0.15362 39 A11 0.00199 -0.04583 -0.00017 0.15737 40 A12 -0.00759 -0.03997 0.00201 0.17687 41 A13 0.00000 0.01283 0.00000 0.20650 42 A14 -0.00105 -0.01998 -0.00228 0.25699 43 A15 0.00365 0.00910 0.00340 0.26151 44 A16 -0.00015 -0.00625 0.00383 0.26628 45 A17 0.00027 0.00100 0.00012 0.28311 46 A18 -0.00288 0.00243 -0.00482 0.29215 47 A19 -0.00046 0.00670 0.00357 0.30984 48 A20 0.00168 -0.00513 0.00253 0.31971 49 A21 -0.01644 0.02073 0.00025 0.32311 50 A22 -0.00276 0.00342 0.00339 0.32366 51 A23 0.01601 -0.01098 -0.00066 0.32847 52 A24 0.00181 -0.01494 0.00296 0.33840 53 A25 0.00904 0.00829 0.00037 0.35247 54 A26 0.02584 -0.01437 0.00150 0.35575 55 A27 0.00183 -0.00095 0.00122 0.35706 56 A28 0.02485 -0.00458 -0.00324 0.37512 57 A29 -0.04482 0.03047 -0.00279 0.37940 58 A30 0.00200 0.01097 0.00008 0.38357 59 A31 -0.00245 -0.01427 0.00020 0.42198 60 A32 0.00625 -0.03686 -0.00205 0.52952 61 A33 -0.01844 -0.00220 -0.00047 0.63915 62 A34 -0.00407 0.01242 -0.00041 1.16262 63 A35 0.00058 -0.01079 -0.00005 1.17165 64 A36 0.00348 -0.00162 0.000001000.00000 65 A37 0.03562 0.04697 0.000001000.00000 66 A38 0.00461 -0.06500 0.000001000.00000 67 A39 0.11218 -0.16661 0.000001000.00000 68 A40 -0.00375 -0.00017 0.000001000.00000 69 A41 -0.03593 0.14946 0.000001000.00000 70 A42 0.01506 0.02603 0.000001000.00000 71 A43 -0.00049 0.00560 0.000001000.00000 72 A44 0.00149 0.00209 0.000001000.00000 73 A45 -0.00047 -0.00772 0.000001000.00000 74 A46 -0.00047 -0.01292 0.000001000.00000 75 A47 -0.00960 -0.00288 0.000001000.00000 76 A48 0.00261 0.00824 0.000001000.00000 77 A49 0.00541 -0.00534 0.000001000.00000 78 A50 0.02390 0.02851 0.000001000.00000 79 A51 -0.02848 -0.04074 0.000001000.00000 80 A52 0.10619 -0.06714 0.000001000.00000 81 A53 0.00815 0.01188 0.000001000.00000 82 A54 0.01198 0.00802 0.000001000.00000 83 A55 -0.00814 0.03136 0.000001000.00000 84 A56 0.01140 0.00003 0.000001000.00000 85 A57 -0.12544 0.26288 0.000001000.00000 86 A58 -0.12909 0.10509 0.000001000.00000 87 A59 -0.03820 -0.00664 0.000001000.00000 88 A60 -0.08078 0.08393 0.000001000.00000 89 D1 -0.01294 -0.05655 0.000001000.00000 90 D2 -0.02403 0.02288 0.000001000.00000 91 D3 0.02086 0.07157 0.000001000.00000 92 D4 -0.06256 -0.07552 0.000001000.00000 93 D5 -0.01382 -0.07230 0.000001000.00000 94 D6 -0.02491 0.00713 0.000001000.00000 95 D7 0.01998 0.05582 0.000001000.00000 96 D8 -0.06344 -0.09127 0.000001000.00000 97 D9 0.00564 -0.00109 0.000001000.00000 98 D10 0.00387 -0.00008 0.000001000.00000 99 D11 0.00657 0.01549 0.000001000.00000 100 D12 0.00480 0.01650 0.000001000.00000 101 D13 0.01649 0.08769 0.000001000.00000 102 D14 0.01561 0.07456 0.000001000.00000 103 D15 0.01350 0.07059 0.000001000.00000 104 D16 -0.03714 0.04475 0.000001000.00000 105 D17 -0.03802 0.03162 0.000001000.00000 106 D18 -0.04013 0.02765 0.000001000.00000 107 D19 -0.01055 -0.04732 0.000001000.00000 108 D20 -0.01143 -0.06045 0.000001000.00000 109 D21 -0.01354 -0.06442 0.000001000.00000 110 D22 -0.01847 -0.00462 0.000001000.00000 111 D23 -0.01935 -0.01776 0.000001000.00000 112 D24 -0.02146 -0.02172 0.000001000.00000 113 D25 0.21261 -0.12582 0.000001000.00000 114 D26 0.03538 -0.00964 0.000001000.00000 115 D27 0.04181 0.07041 0.000001000.00000 116 D28 0.20327 -0.13158 0.000001000.00000 117 D29 0.02605 -0.01540 0.000001000.00000 118 D30 0.03248 0.06465 0.000001000.00000 119 D31 0.17906 -0.11683 0.000001000.00000 120 D32 0.00184 -0.00065 0.000001000.00000 121 D33 0.00827 0.07940 0.000001000.00000 122 D34 0.07143 0.13511 0.000001000.00000 123 D35 0.01707 0.07700 0.000001000.00000 124 D36 0.00777 0.04691 0.000001000.00000 125 D37 -0.00133 -0.06013 0.000001000.00000 126 D38 -0.00399 -0.05478 0.000001000.00000 127 D39 -0.01028 -0.06318 0.000001000.00000 128 D40 0.00010 -0.03912 0.000001000.00000 129 D41 -0.00256 -0.03377 0.000001000.00000 130 D42 -0.00885 -0.04217 0.000001000.00000 131 D43 0.00352 -0.03907 0.000001000.00000 132 D44 0.00086 -0.03372 0.000001000.00000 133 D45 -0.00543 -0.04212 0.000001000.00000 134 D46 -0.00916 -0.00421 0.000001000.00000 135 D47 0.02528 -0.03474 0.000001000.00000 136 D48 0.00254 0.01678 0.000001000.00000 137 D49 -0.00810 0.01250 0.000001000.00000 138 D50 -0.00919 -0.00424 0.000001000.00000 139 D51 0.02526 -0.03477 0.000001000.00000 140 D52 0.00251 0.01675 0.000001000.00000 141 D53 -0.00812 0.01247 0.000001000.00000 142 D54 -0.02003 0.01955 0.000001000.00000 143 D55 0.01442 -0.01098 0.000001000.00000 144 D56 -0.00833 0.04054 0.000001000.00000 145 D57 -0.01897 0.03626 0.000001000.00000 146 D58 0.01384 -0.01870 0.000001000.00000 147 D59 0.01635 -0.03446 0.000001000.00000 148 D60 0.00791 -0.02078 0.000001000.00000 149 D61 0.01328 0.03990 0.000001000.00000 150 D62 0.01496 0.03896 0.000001000.00000 151 D63 0.02604 0.04304 0.000001000.00000 152 D64 0.02773 0.04210 0.000001000.00000 153 D65 0.00177 0.02569 0.000001000.00000 154 D66 0.00345 0.02476 0.000001000.00000 155 D67 0.07015 0.04108 0.000001000.00000 156 D68 0.07183 0.04015 0.000001000.00000 157 D69 -0.00604 0.01929 0.000001000.00000 158 D70 -0.19620 0.03746 0.000001000.00000 159 D71 -0.04253 0.04494 0.000001000.00000 160 D72 -0.01259 0.00549 0.000001000.00000 161 D73 -0.20274 0.02366 0.000001000.00000 162 D74 -0.04908 0.03114 0.000001000.00000 163 D75 0.01028 -0.00246 0.000001000.00000 164 D76 -0.17988 0.01572 0.000001000.00000 165 D77 -0.02621 0.02319 0.000001000.00000 166 D78 -0.03341 0.04463 0.000001000.00000 167 D79 0.01993 -0.02527 0.000001000.00000 168 D80 -0.08581 0.03345 0.000001000.00000 169 D81 -0.03247 -0.03645 0.000001000.00000 170 D82 -0.02602 0.04449 0.000001000.00000 171 D83 0.02732 -0.02540 0.000001000.00000 172 D84 -0.19686 0.10478 0.000001000.00000 173 D85 -0.18562 0.10385 0.000001000.00000 174 D86 -0.01588 -0.01862 0.000001000.00000 175 D87 -0.00464 -0.01956 0.000001000.00000 176 D88 -0.01731 -0.10343 0.000001000.00000 177 D89 -0.00607 -0.10437 0.000001000.00000 178 D90 -0.01985 -0.00400 0.000001000.00000 179 D91 0.11685 -0.01810 0.000001000.00000 180 D92 0.11481 -0.06983 0.000001000.00000 181 D93 -0.10696 0.02483 0.000001000.00000 182 D94 0.02974 0.01073 0.000001000.00000 183 D95 0.02770 -0.04100 0.000001000.00000 184 D96 -0.14543 0.21227 0.000001000.00000 185 D97 -0.00873 0.19817 0.000001000.00000 186 D98 -0.01077 0.14644 0.000001000.00000 187 D99 0.03495 -0.08935 0.000001000.00000 188 D100 0.05448 -0.18511 0.000001000.00000 189 D101 -0.00419 0.02043 0.000001000.00000 190 D102 -0.01320 0.02089 0.000001000.00000 191 D103 0.02212 -0.01505 0.000001000.00000 192 D104 0.00529 -0.01523 0.000001000.00000 193 D105 0.14711 -0.01713 0.000001000.00000 194 D106 -0.03315 -0.00019 0.000001000.00000 195 D107 -0.02005 0.03014 0.000001000.00000 196 D108 0.16890 -0.01783 0.000001000.00000 197 D109 -0.01136 -0.00089 0.000001000.00000 198 D110 0.00174 0.02944 0.000001000.00000 199 D111 -0.06079 -0.00720 0.000001000.00000 200 D112 -0.35153 0.14059 0.000001000.00000 201 D113 -0.07094 -0.04600 0.000001000.00000 202 D114 -0.36169 0.10180 0.000001000.00000 203 D115 -0.02662 0.03163 0.000001000.00000 204 D116 0.29196 -0.15068 0.000001000.00000 RFO step: Lambda0=1.729026041D-02 Lambda=-3.91666034D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03023692 RMS(Int)= 0.00132333 Iteration 2 RMS(Cart)= 0.00101805 RMS(Int)= 0.00076217 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00076217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74045 -0.00329 0.00000 -0.02223 -0.02177 2.71868 R2 2.54719 0.00025 0.00000 0.00718 0.00758 2.55477 R3 2.07555 0.00000 0.00000 0.00130 0.00130 2.07685 R4 2.84121 0.00225 0.00000 -0.01753 -0.01811 2.82311 R5 3.95123 -0.00738 0.00000 0.21402 0.21200 4.16323 R6 2.08313 0.00139 0.00000 -0.00339 -0.00339 2.07974 R7 3.40128 0.00754 0.00000 0.09905 0.10047 3.50175 R8 2.89794 0.00040 0.00000 -0.00051 -0.00079 2.89714 R9 2.12318 0.00018 0.00000 0.00283 0.00283 2.12601 R10 2.12120 0.00054 0.00000 0.00036 0.00036 2.12156 R11 2.97436 0.00118 0.00000 0.00160 0.00129 2.97565 R12 2.10645 0.00000 0.00000 -0.00001 -0.00001 2.10645 R13 2.18276 0.00434 0.00000 0.00806 0.00778 2.19054 R14 2.76840 -0.00306 0.00000 -0.00571 -0.00578 2.76262 R15 3.33417 -0.01233 0.00000 -0.04134 -0.04143 3.29274 R16 2.10355 -0.00060 0.00000 0.00064 0.00064 2.10419 R17 2.87149 0.00175 0.00000 0.03382 0.03455 2.90604 R18 2.07417 -0.00007 0.00000 0.00096 0.00096 2.07513 R19 2.80879 -0.00118 0.00000 -0.00769 -0.00772 2.80107 R20 2.80498 -0.00039 0.00000 -0.01676 -0.01640 2.78858 R21 2.09560 0.00557 0.00000 -0.01420 -0.01444 2.08116 R22 2.65900 -0.00088 0.00000 0.00786 0.00766 2.66667 R23 2.30832 0.00048 0.00000 0.00032 0.00032 2.30864 R24 2.64662 -0.00136 0.00000 -0.00471 -0.00471 2.64191 R25 2.79600 -0.00111 0.00000 0.00748 0.00748 2.80348 R26 2.30766 -0.00002 0.00000 0.00021 0.00021 2.30787 R27 2.12425 0.00295 0.00000 0.00273 0.00368 2.12793 R28 3.13318 0.00073 0.00000 -0.01106 -0.01055 3.12263 A1 2.03459 0.00064 0.00000 0.00503 0.00494 2.03954 A2 2.08322 -0.00021 0.00000 0.00244 0.00244 2.08567 A3 2.16537 -0.00042 0.00000 -0.00746 -0.00747 2.15790 A4 1.96226 0.00068 0.00000 0.02960 0.02936 1.99162 A5 1.87505 -0.00500 0.00000 -0.04401 -0.04424 1.83082 A6 2.02936 -0.00057 0.00000 0.01609 0.01281 2.04217 A7 2.41863 -0.00219 0.00000 -0.07155 -0.07248 2.34615 A8 1.73009 0.00198 0.00000 -0.03243 -0.03104 1.69906 A9 2.05134 0.00169 0.00000 0.02089 0.01975 2.07109 A10 1.37809 0.00064 0.00000 0.01209 0.01226 1.39035 A11 1.76510 0.00056 0.00000 -0.01812 -0.01844 1.74667 A12 1.54892 0.00010 0.00000 -0.01973 -0.01990 1.52902 A13 1.95253 -0.00030 0.00000 0.00607 0.00525 1.95778 A14 1.87240 0.00022 0.00000 -0.00886 -0.00853 1.86387 A15 1.94512 0.00043 0.00000 0.00358 0.00371 1.94883 A16 1.93182 0.00015 0.00000 -0.00233 -0.00208 1.92975 A17 1.90251 -0.00009 0.00000 0.00122 0.00145 1.90396 A18 1.85717 -0.00040 0.00000 -0.00016 -0.00029 1.85688 A19 1.92802 0.00011 0.00000 0.00614 0.00642 1.93444 A20 1.93568 -0.00013 0.00000 -0.00488 -0.00496 1.93072 A21 1.82164 -0.00100 0.00000 -0.00411 -0.00395 1.81769 A22 1.89148 -0.00014 0.00000 0.00356 0.00352 1.89499 A23 1.98373 0.00038 0.00000 0.00037 0.00001 1.98375 A24 1.90312 0.00077 0.00000 -0.00164 -0.00162 1.90150 A25 1.90509 0.00066 0.00000 0.00407 0.00372 1.90882 A26 1.74868 0.00184 0.00000 0.00460 0.00503 1.75371 A27 1.98965 0.00066 0.00000 0.00192 0.00158 1.99123 A28 1.23180 -0.00010 0.00000 0.00024 0.00064 1.23244 A29 1.95296 -0.00357 0.00000 0.00286 0.00287 1.95583 A30 1.98022 0.00019 0.00000 -0.00182 -0.00143 1.97878 A31 2.54314 -0.00006 0.00000 0.01232 0.01211 2.55526 A32 1.87441 0.00020 0.00000 -0.01104 -0.01125 1.86316 A33 1.68188 -0.00077 0.00000 -0.01258 -0.01272 1.66916 A34 2.02981 0.00085 0.00000 0.00896 0.00836 2.03817 A35 2.16819 -0.00042 0.00000 -0.00797 -0.00768 2.16051 A36 2.08518 -0.00043 0.00000 -0.00101 -0.00073 2.08444 A37 2.69443 0.00091 0.00000 0.02832 0.02869 2.72312 A38 1.74079 0.00068 0.00000 -0.02668 -0.02700 1.71379 A39 1.03637 0.00652 0.00000 -0.03917 -0.03903 0.99734 A40 1.80639 0.00018 0.00000 0.00340 0.00318 1.80957 A41 1.74982 -0.00300 0.00000 0.05603 0.05640 1.80622 A42 2.01651 -0.00017 0.00000 0.01345 0.01193 2.02844 A43 1.92764 -0.00002 0.00000 0.00073 0.00076 1.92840 A44 2.33994 0.00030 0.00000 0.00477 0.00473 2.34467 A45 2.01412 -0.00022 0.00000 -0.00489 -0.00492 2.00920 A46 1.90726 -0.00032 0.00000 -0.00539 -0.00538 1.90188 A47 1.88163 0.00055 0.00000 -0.00086 -0.00091 1.88072 A48 2.03753 -0.00041 0.00000 0.00469 0.00465 2.04218 A49 2.36048 -0.00013 0.00000 -0.00400 -0.00397 2.35651 A50 2.01862 0.00144 0.00000 0.02507 0.02437 2.04298 A51 2.38286 -0.00048 0.00000 -0.02220 -0.02361 2.35924 A52 1.02248 0.00519 0.00000 0.03112 0.03143 1.05391 A53 1.88144 -0.00078 0.00000 -0.00128 -0.00152 1.87992 A54 2.03491 0.00064 0.00000 0.01662 0.01592 2.05083 A55 1.76475 0.00028 0.00000 0.00241 0.00320 1.76794 A56 1.33696 -0.00050 0.00000 0.01295 0.01346 1.35042 A57 1.54638 -0.00921 0.00000 0.07612 0.07514 1.62152 A58 1.43586 -0.00840 0.00000 -0.03806 -0.03823 1.39763 A59 1.61303 0.00154 0.00000 -0.00334 -0.00427 1.60876 A60 2.64508 -0.00330 0.00000 -0.01915 -0.02025 2.62483 D1 0.88720 -0.00146 0.00000 -0.03898 -0.03980 0.84739 D2 -0.99825 -0.00143 0.00000 0.00905 0.00759 -0.99065 D3 -2.95961 0.00149 0.00000 0.05198 0.05250 -2.90711 D4 -0.83889 -0.00202 0.00000 -0.05191 -0.04859 -0.88748 D5 -2.25356 -0.00172 0.00000 -0.05304 -0.05396 -2.30752 D6 2.14419 -0.00169 0.00000 -0.00501 -0.00657 2.13762 D7 0.18283 0.00124 0.00000 0.03792 0.03834 0.22116 D8 2.30355 -0.00228 0.00000 -0.06597 -0.06276 2.24079 D9 0.02820 0.00047 0.00000 0.00575 0.00631 0.03451 D10 -3.11844 -0.00008 0.00000 -0.00100 -0.00051 -3.11895 D11 -3.11428 0.00074 0.00000 0.02054 0.02112 -3.09316 D12 0.02227 0.00019 0.00000 0.01379 0.01431 0.03657 D13 -0.82071 0.00124 0.00000 0.05297 0.05350 -0.76721 D14 1.30105 0.00138 0.00000 0.04793 0.04847 1.34952 D15 -2.95569 0.00127 0.00000 0.04444 0.04508 -2.91062 D16 1.15569 -0.00318 0.00000 -0.00348 -0.00335 1.15234 D17 -3.00574 -0.00303 0.00000 -0.00852 -0.00837 -3.01411 D18 -0.97929 -0.00315 0.00000 -0.01202 -0.01177 -0.99106 D19 3.03568 -0.00077 0.00000 -0.03721 -0.03753 2.99815 D20 -1.12575 -0.00062 0.00000 -0.04225 -0.04256 -1.16830 D21 0.90070 -0.00074 0.00000 -0.04574 -0.04595 0.85475 D22 1.59208 -0.00078 0.00000 -0.01552 -0.01606 1.57602 D23 -2.56935 -0.00064 0.00000 -0.02055 -0.02108 -2.59043 D24 -0.54290 -0.00076 0.00000 -0.02405 -0.02448 -0.56738 D25 -2.62683 0.01119 0.00000 0.02932 0.03107 -2.59576 D26 0.95264 0.00219 0.00000 0.01443 0.01646 0.96910 D27 2.94226 0.00112 0.00000 0.04830 0.05146 2.99372 D28 1.61264 0.01128 0.00000 0.02581 0.02539 1.63804 D29 -1.09107 0.00229 0.00000 0.01092 0.01078 -1.08029 D30 0.89855 0.00121 0.00000 0.04478 0.04578 0.94433 D31 -0.49193 0.00867 0.00000 0.01957 0.01915 -0.47278 D32 3.08754 -0.00033 0.00000 0.00468 0.00453 3.09208 D33 -1.20602 -0.00141 0.00000 0.03855 0.03954 -1.16648 D34 -0.28958 0.00192 0.00000 0.09128 0.08887 -0.20070 D35 -2.23552 0.00066 0.00000 0.04912 0.04962 -2.18591 D36 1.98149 -0.00097 0.00000 0.02462 0.02641 2.00790 D37 -0.04683 0.00039 0.00000 -0.03471 -0.03467 -0.08150 D38 2.05072 0.00021 0.00000 -0.02939 -0.02928 2.02144 D39 -2.18548 0.00048 0.00000 -0.03599 -0.03576 -2.22124 D40 -2.13399 0.00021 0.00000 -0.02595 -0.02594 -2.15993 D41 -0.03643 0.00003 0.00000 -0.02063 -0.02055 -0.05699 D42 2.01055 0.00030 0.00000 -0.02724 -0.02703 1.98352 D43 2.11231 0.00067 0.00000 -0.02514 -0.02525 2.08706 D44 -2.07332 0.00048 0.00000 -0.01982 -0.01987 -2.09319 D45 -0.02634 0.00075 0.00000 -0.02643 -0.02634 -0.05268 D46 0.88338 -0.00175 0.00000 -0.00708 -0.00697 0.87641 D47 -1.16943 0.00112 0.00000 -0.01410 -0.01414 -1.18356 D48 3.11772 -0.00042 0.00000 -0.00462 -0.00452 3.11320 D49 -1.62298 -0.00160 0.00000 -0.01973 -0.01951 -1.64249 D50 -1.24049 -0.00157 0.00000 -0.00715 -0.00713 -1.24762 D51 2.98988 0.00130 0.00000 -0.01417 -0.01429 2.97559 D52 0.99384 -0.00024 0.00000 -0.00469 -0.00468 0.98916 D53 2.53633 -0.00142 0.00000 -0.01981 -0.01966 2.51666 D54 2.92406 -0.00270 0.00000 -0.00786 -0.00759 2.91648 D55 0.87126 0.00017 0.00000 -0.01488 -0.01475 0.85650 D56 -1.12478 -0.00137 0.00000 -0.00540 -0.00514 -1.12992 D57 0.41770 -0.00255 0.00000 -0.02051 -0.02013 0.39757 D58 1.73303 0.00173 0.00000 0.01812 0.01821 1.75124 D59 -0.36873 0.00204 0.00000 0.01310 0.01295 -0.35578 D60 -2.48084 0.00141 0.00000 0.00948 0.00961 -2.47123 D61 -0.91471 0.00082 0.00000 0.02429 0.02418 -0.89054 D62 2.23167 0.00134 0.00000 0.03073 0.03071 2.26238 D63 1.00458 0.00154 0.00000 0.03352 0.03378 1.03836 D64 -2.13222 0.00206 0.00000 0.03995 0.04031 -2.09191 D65 3.12886 -0.00077 0.00000 0.01978 0.02009 -3.13423 D66 -0.00794 -0.00024 0.00000 0.02621 0.02662 0.01868 D67 0.54035 0.00158 0.00000 0.03277 0.03299 0.57334 D68 -2.59645 0.00211 0.00000 0.03920 0.03952 -2.55693 D69 1.14987 0.00033 0.00000 0.01500 0.01601 1.16588 D70 -1.96286 -0.00917 0.00000 -0.06998 -0.06895 -2.03181 D71 -0.71358 -0.00138 0.00000 -0.00270 -0.00250 -0.71608 D72 -0.86713 0.00000 0.00000 0.00677 0.00789 -0.85924 D73 2.30332 -0.00951 0.00000 -0.07821 -0.07707 2.22626 D74 -2.73058 -0.00172 0.00000 -0.01094 -0.01062 -2.74120 D75 -3.05116 0.00199 0.00000 0.01504 0.01576 -3.03540 D76 0.11930 -0.00751 0.00000 -0.06994 -0.06919 0.05011 D77 1.36857 0.00027 0.00000 -0.00267 -0.00274 1.36584 D78 2.38960 -0.00122 0.00000 -0.00207 -0.00162 2.38798 D79 -0.26207 0.00110 0.00000 0.01054 0.01047 -0.25160 D80 0.71821 -0.00227 0.00000 -0.00714 -0.00684 0.71137 D81 -1.93347 0.00005 0.00000 0.00547 0.00525 -1.92821 D82 -1.91715 -0.00026 0.00000 0.00418 0.00433 -1.91282 D83 1.71435 0.00206 0.00000 0.01679 0.01643 1.73078 D84 -2.70168 -0.00979 0.00000 -0.03444 -0.03499 -2.73667 D85 0.37690 -0.00853 0.00000 -0.02193 -0.02187 0.35503 D86 -0.00433 -0.00061 0.00000 -0.02187 -0.02244 -0.02678 D87 3.07424 0.00065 0.00000 -0.00935 -0.00932 3.06492 D88 -2.09180 0.00065 0.00000 -0.05886 -0.05969 -2.15149 D89 0.98677 0.00191 0.00000 -0.04634 -0.04657 0.94021 D90 -0.05430 -0.00136 0.00000 -0.01766 -0.01880 -0.07310 D91 3.06644 0.00550 0.00000 0.04325 0.04356 3.10999 D92 1.09818 0.00533 0.00000 0.03182 0.03158 1.12976 D93 -3.00620 -0.00540 0.00000 -0.03495 -0.03585 -3.04205 D94 0.11454 0.00146 0.00000 0.02596 0.02650 0.14104 D95 -1.85372 0.00128 0.00000 0.01453 0.01452 -1.83920 D96 -1.11215 -0.00892 0.00000 0.03887 0.03881 -1.07334 D97 2.00858 -0.00206 0.00000 0.09978 0.10117 2.10975 D98 0.04033 -0.00223 0.00000 0.08835 0.08918 0.12951 D99 -2.84967 0.00276 0.00000 -0.02128 -0.02144 -2.87111 D100 1.50584 0.00434 0.00000 -0.06260 -0.06439 1.44144 D101 -0.11480 -0.00055 0.00000 0.00876 0.00901 -0.10579 D102 3.07691 -0.00158 0.00000 -0.00153 -0.00170 3.07521 D103 0.18612 0.00158 0.00000 0.00776 0.00780 0.19393 D104 -3.03198 0.00165 0.00000 0.00559 0.00504 -3.02694 D105 2.92620 0.00710 0.00000 0.05827 0.05686 2.98306 D106 -0.18807 -0.00192 0.00000 -0.02251 -0.02290 -0.21097 D107 1.95575 -0.00139 0.00000 -0.00291 -0.00376 1.95198 D108 -0.11828 0.00702 0.00000 0.06041 0.05973 -0.05855 D109 3.05063 -0.00200 0.00000 -0.02038 -0.02003 3.03061 D110 -1.08873 -0.00147 0.00000 -0.00078 -0.00089 -1.08962 D111 -1.83553 -0.00327 0.00000 -0.03341 -0.03356 -1.86909 D112 -0.42658 -0.01441 0.00000 -0.10418 -0.10361 -0.53020 D113 2.41380 -0.00281 0.00000 -0.04125 -0.04148 2.37232 D114 -2.46044 -0.01395 0.00000 -0.11202 -0.11154 -2.57198 D115 0.34933 -0.00204 0.00000 -0.01656 -0.01629 0.33304 D116 -1.01535 0.01180 0.00000 0.06409 0.06364 -0.95170 Item Value Threshold Converged? Maximum Force 0.014408 0.000450 NO RMS Force 0.003470 0.000300 NO Maximum Displacement 0.126427 0.001800 NO RMS Displacement 0.030734 0.001200 NO Predicted change in Energy=-1.014428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793503 -0.659604 1.198474 2 6 0 1.364595 -1.383707 0.094263 3 6 0 2.644144 -0.806838 -0.417387 4 6 0 2.580901 0.719739 -0.543755 5 6 0 1.136503 1.250069 -0.209127 6 6 0 0.694103 0.681854 1.063121 7 6 0 0.107166 -0.860217 -1.637333 8 6 0 -0.563220 -1.081773 -2.940634 9 8 0 -0.839261 0.150743 -3.569934 10 6 0 -0.513878 1.190971 -2.694397 11 6 0 0.242134 0.607174 -1.559271 12 1 0 0.453644 -1.208610 2.087820 13 1 0 1.242527 -2.477466 0.097232 14 1 0 3.449982 -1.110429 0.306608 15 1 0 2.928765 -1.245990 -1.410638 16 1 0 3.306164 1.201658 0.152137 17 1 0 2.911511 0.927594 -1.635175 18 1 0 1.036874 2.358079 -0.256560 19 1 0 0.296004 1.346342 1.841468 20 1 0 1.044522 -1.430819 -1.730323 21 8 0 -0.875809 -2.073206 -3.582394 22 8 0 -0.810537 2.323035 -3.043578 23 1 0 1.265854 1.044921 -1.727692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438664 0.000000 3 C 2.461210 1.493924 0.000000 4 C 2.851796 2.512161 1.533103 0.000000 5 C 2.397047 2.660986 2.558753 1.574647 0.000000 6 C 1.351928 2.377980 2.865443 2.478608 1.461917 7 C 2.924569 2.203087 2.815559 3.132338 2.748202 8 C 4.376202 3.608079 4.090177 4.344649 3.973371 9 O 5.104929 4.542891 4.794750 4.602067 4.050579 10 C 4.504256 4.234885 4.375970 3.798023 2.983927 11 C 3.084459 2.820939 3.012138 2.552210 1.742441 12 H 1.099022 2.198809 3.351981 3.894733 3.433273 13 H 2.172321 1.100554 2.240616 3.524802 3.741606 14 H 2.838230 2.113910 1.125038 2.197255 3.345163 15 H 3.422084 2.174930 1.122681 2.176369 3.299416 16 H 3.297359 3.233752 2.190133 1.114683 2.200065 17 H 3.877463 3.275060 2.136059 1.159182 2.299622 18 H 3.358982 3.772458 3.553291 2.269506 1.113491 19 H 2.164432 3.412884 3.905428 3.361946 2.218253 20 H 3.039018 1.853045 2.161467 2.897119 3.083773 21 O 5.257525 4.360347 4.900105 5.383559 5.145142 22 O 5.428083 5.321389 5.350496 4.507941 3.602268 23 H 3.419205 3.037680 2.654353 1.799110 1.537810 6 7 8 9 10 6 C 0.000000 7 C 3.164638 0.000000 8 C 4.552066 1.482261 0.000000 9 O 4.909021 2.377543 1.411139 0.000000 10 C 3.979619 2.389656 2.286577 1.398039 0.000000 11 C 2.662103 1.475651 2.325791 2.328199 1.483538 12 H 2.163720 3.757418 5.131808 5.960674 5.437250 13 H 3.348882 2.629307 3.799647 4.968846 4.933111 14 H 3.373345 3.875040 5.162480 5.917410 5.478564 15 H 3.850946 2.856857 3.815995 4.561956 4.408924 16 H 2.814773 4.205606 5.454486 5.669460 4.763989 17 H 3.501156 3.325752 4.220846 4.291280 3.595081 18 H 2.160736 3.623303 4.647272 4.401212 3.116091 19 H 1.098113 4.123908 5.431622 5.656992 4.610219 20 H 3.519873 1.101304 2.042431 3.071506 3.198724 21 O 5.624571 2.494162 1.221682 2.224284 3.402115 22 O 4.671445 3.599000 3.415331 2.235337 1.221271 23 H 2.871821 2.231653 3.056071 2.936821 2.030590 11 12 13 14 15 11 C 0.000000 12 H 4.079593 0.000000 13 H 3.641399 2.488930 0.000000 14 H 4.089248 3.487177 2.604897 0.000000 15 H 3.267154 4.285654 2.575578 1.799716 0.000000 16 H 3.559579 4.206320 4.218716 2.321699 2.928425 17 H 2.689610 4.946229 4.169074 2.866009 2.185220 18 H 2.322571 4.307847 4.852830 4.262721 4.230894 19 H 3.480560 2.571638 4.308106 4.282418 4.922176 20 H 2.196929 3.869978 2.115333 3.168276 1.920086 21 O 3.539387 5.887810 4.265023 5.896079 4.458205 22 O 2.501093 6.356251 6.092994 6.415952 5.420961 23 H 1.126051 4.505132 3.967127 3.681619 2.848520 16 17 18 19 20 16 H 0.000000 17 H 1.850769 0.000000 18 H 2.579538 2.731507 0.000000 19 H 3.454828 4.370729 2.444222 0.000000 20 H 3.948241 3.009454 4.065437 4.585912 0.000000 21 O 6.493100 5.209631 5.861383 6.518031 2.744176 22 O 5.330789 4.217167 3.343894 5.103140 4.388315 23 H 2.778702 1.652426 1.985207 3.710844 2.485614 21 22 23 21 O 0.000000 22 O 4.429619 0.000000 23 H 4.212998 2.770656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318304 -0.526135 -1.231334 2 6 0 -1.735110 -1.332101 -0.192076 3 6 0 -2.000572 -0.831261 1.190132 4 6 0 -1.817450 0.686854 1.300571 5 6 0 -1.282285 1.286411 -0.053550 6 6 0 -2.112908 0.808051 -1.157378 7 6 0 0.416888 -0.864335 -0.252840 8 6 0 1.866633 -1.136231 -0.106507 9 8 0 2.577947 0.067243 0.085833 10 6 0 1.698216 1.143699 -0.061914 11 6 0 0.318499 0.599401 -0.093648 12 1 0 -2.886279 -1.010899 -2.037720 13 1 0 -1.700821 -2.418872 -0.362287 14 1 0 -3.057641 -1.121303 1.443493 15 1 0 -1.343313 -1.336401 1.947269 16 1 0 -2.784468 1.181788 1.550440 17 1 0 -1.085696 0.819998 2.189678 18 1 0 -1.156532 2.392723 -0.042506 19 1 0 -2.522128 1.529735 -1.876796 20 1 0 -0.040170 -1.472237 0.543667 21 8 0 2.546005 -2.151069 -0.073897 22 8 0 2.184869 2.263723 -0.047186 23 1 0 -0.095167 0.990171 0.878035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110044 0.6642720 0.5288543 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 457.0072859370 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002985 0.003299 0.003410 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) = 0.112311601023 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003816031 -0.006363033 -0.002994865 2 6 -0.013683903 -0.007301420 0.021638480 3 6 -0.001125025 0.007217506 0.000970473 4 6 -0.000174719 -0.006144609 0.002486725 5 6 -0.017253014 -0.008598577 0.005872591 6 6 -0.002741545 0.005004645 -0.002594658 7 6 0.044461298 0.028315725 -0.016018363 8 6 -0.029946763 -0.013688594 0.019276007 9 8 -0.002705894 0.000370314 0.002226938 10 6 -0.019657714 0.003284139 0.015315663 11 6 0.047790624 0.007900063 0.032765500 12 1 -0.003137219 -0.000168524 -0.001323271 13 1 -0.000080179 -0.001544954 -0.003813483 14 1 0.000237637 0.001110174 0.000455652 15 1 0.001383394 -0.001412593 0.000512124 16 1 -0.000566562 0.001554451 -0.000559116 17 1 -0.001374347 0.006285112 0.021258337 18 1 0.001900641 -0.000079076 -0.000334818 19 1 -0.003093572 -0.000468593 -0.001281693 20 1 0.000087873 -0.006281527 -0.018208864 21 8 0.002391963 -0.000238877 -0.001828008 22 8 0.001023544 0.000083614 -0.000730614 23 1 0.000079515 -0.008835366 -0.073090737 ------------------------------------------------------------------- Cartesian Forces: Max 0.073090737 RMS 0.015331754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014423621 RMS 0.003185911 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 --- -0.02333 -0.00915 0.00119 0.00227 0.00404 Eigenvalues --- 0.00575 0.00717 0.00954 0.01069 0.01282 Eigenvalues --- 0.01440 0.01509 0.01793 0.01887 0.02034 Eigenvalues --- 0.02326 0.02510 0.02764 0.02947 0.03158 Eigenvalues --- 0.03294 0.03319 0.03435 0.03683 0.03987 Eigenvalues --- 0.04279 0.04833 0.05146 0.05337 0.06806 Eigenvalues --- 0.07403 0.07824 0.08750 0.10000 0.10281 Eigenvalues --- 0.11276 0.13312 0.15371 0.15730 0.17676 Eigenvalues --- 0.20620 0.25705 0.26215 0.26363 0.28289 Eigenvalues --- 0.29198 0.30978 0.31958 0.32299 0.32380 Eigenvalues --- 0.32818 0.33843 0.35220 0.35568 0.35710 Eigenvalues --- 0.37518 0.37946 0.38338 0.42180 0.52935 Eigenvalues --- 0.63864 1.16262 1.171651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 D112 1 0.48773 0.26704 0.24386 0.20772 0.19746 D116 D100 D97 A39 D114 1 -0.18496 -0.17756 0.17633 -0.15699 0.14604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00170 -0.03269 -0.02713 -0.02333 2 R2 0.00471 0.01537 -0.02062 -0.00915 3 R3 0.00086 0.00276 0.00558 0.00119 4 R4 -0.01445 -0.02377 0.00996 0.00227 5 R5 -0.08306 0.48773 0.01261 0.00404 6 R6 -0.00281 -0.00779 -0.01049 0.00575 7 R7 0.15078 0.09853 -0.00462 0.00717 8 R8 -0.00257 -0.00041 -0.00429 0.00954 9 R9 0.00092 0.00459 0.00582 0.01069 10 R10 0.00055 -0.00044 -0.00101 0.01282 11 R11 0.02903 -0.00627 0.00973 0.01440 12 R12 -0.00074 0.00225 -0.00747 0.01509 13 R13 0.02950 0.00866 -0.00162 0.01793 14 R14 -0.01173 -0.02285 -0.00250 0.01887 15 R15 -0.16275 0.26704 0.00821 0.02034 16 R16 -0.00074 -0.00353 -0.00404 0.02326 17 R17 0.10306 0.00721 -0.00200 0.02510 18 R18 0.00071 0.00229 -0.00764 0.02764 19 R19 -0.00499 -0.00880 0.00262 0.02947 20 R20 -0.00739 -0.04652 -0.00289 0.03158 21 R21 -0.00622 -0.04418 0.00132 0.03294 22 R22 -0.00070 0.01189 -0.00075 0.03319 23 R23 0.00031 0.00103 -0.00238 0.03435 24 R24 0.00129 -0.00387 0.00281 0.03683 25 R25 -0.00596 -0.00008 -0.00346 0.03987 26 R26 0.00024 0.00145 0.00100 0.04279 27 R27 -0.00735 -0.00556 -0.00031 0.04833 28 R28 0.12438 -0.00501 0.00175 0.05146 29 A1 0.00793 0.01093 -0.00040 0.05337 30 A2 -0.00228 0.00052 -0.00116 0.06806 31 A3 -0.00567 -0.01162 -0.00082 0.07403 32 A4 0.01659 0.03531 0.00192 0.07824 33 A5 -0.06755 -0.00739 0.00089 0.08750 34 A6 -0.00828 0.02306 0.00049 0.10000 35 A7 -0.04962 -0.08504 -0.00028 0.10281 36 A8 0.03421 -0.06733 -0.00085 0.11276 37 A9 0.01197 0.01483 -0.00055 0.13312 38 A10 0.03756 0.01469 -0.00054 0.15371 39 A11 0.00117 -0.04433 -0.00005 0.15730 40 A12 -0.00996 -0.03817 0.00129 0.17676 41 A13 -0.00183 0.01345 0.00026 0.20620 42 A14 -0.00070 -0.01799 -0.00184 0.25705 43 A15 0.00373 0.00764 0.00252 0.26215 44 A16 -0.00069 -0.00714 0.00273 0.26363 45 A17 0.00207 0.00067 -0.00008 0.28289 46 A18 -0.00272 0.00229 -0.00332 0.29198 47 A19 0.00215 0.00494 0.00279 0.30978 48 A20 0.00034 -0.00313 0.00192 0.31958 49 A21 -0.01520 0.02261 0.00062 0.32299 50 A22 -0.00285 0.00057 0.00309 0.32380 51 A23 0.01423 -0.00971 -0.00024 0.32818 52 A24 0.00104 -0.01518 0.00241 0.33843 53 A25 0.00708 0.01419 -0.00001 0.35220 54 A26 0.02574 -0.02161 0.00079 0.35568 55 A27 0.00022 0.00380 0.00136 0.35710 56 A28 0.02766 -0.00664 -0.00260 0.37518 57 A29 -0.04058 0.01811 -0.00240 0.37946 58 A30 0.00257 0.01830 0.00001 0.38338 59 A31 -0.00144 -0.03714 -0.00035 0.42180 60 A32 0.00508 -0.03809 -0.00136 0.52935 61 A33 -0.02000 0.00572 0.00047 0.63864 62 A34 -0.00531 0.01092 -0.00037 1.16262 63 A35 0.00123 -0.01054 0.00018 1.17165 64 A36 0.00406 -0.00040 0.000001000.00000 65 A37 0.03805 0.03841 0.000001000.00000 66 A38 0.00126 -0.05532 0.000001000.00000 67 A39 0.10701 -0.15699 0.000001000.00000 68 A40 -0.00498 -0.00044 0.000001000.00000 69 A41 -0.03210 0.13838 0.000001000.00000 70 A42 0.01960 0.01836 0.000001000.00000 71 A43 0.00091 0.00479 0.000001000.00000 72 A44 0.00102 0.00137 0.000001000.00000 73 A45 -0.00129 -0.00629 0.000001000.00000 74 A46 -0.00056 -0.01257 0.000001000.00000 75 A47 -0.00846 -0.00233 0.000001000.00000 76 A48 0.00233 0.00691 0.000001000.00000 77 A49 0.00425 -0.00411 0.000001000.00000 78 A50 0.02248 0.01816 0.000001000.00000 79 A51 -0.03547 -0.03037 0.000001000.00000 80 A52 0.10965 -0.09435 0.000001000.00000 81 A53 0.00578 0.01382 0.000001000.00000 82 A54 0.01120 0.00345 0.000001000.00000 83 A55 -0.00530 0.04774 0.000001000.00000 84 A56 0.01624 -0.00791 0.000001000.00000 85 A57 -0.12031 0.24386 0.000001000.00000 86 A58 -0.12898 0.14283 0.000001000.00000 87 A59 -0.04599 -0.00645 0.000001000.00000 88 A60 -0.09214 0.11346 0.000001000.00000 89 D1 -0.01403 -0.06041 0.000001000.00000 90 D2 -0.02426 0.00799 0.000001000.00000 91 D3 0.02124 0.05582 0.000001000.00000 92 D4 -0.05864 -0.06820 0.000001000.00000 93 D5 -0.01560 -0.07391 0.000001000.00000 94 D6 -0.02583 -0.00552 0.000001000.00000 95 D7 0.01967 0.04232 0.000001000.00000 96 D8 -0.06021 -0.08171 0.000001000.00000 97 D9 0.00667 -0.00130 0.000001000.00000 98 D10 0.00508 -0.00307 0.000001000.00000 99 D11 0.00828 0.01271 0.000001000.00000 100 D12 0.00668 0.01094 0.000001000.00000 101 D13 0.01863 0.08460 0.000001000.00000 102 D14 0.01621 0.07197 0.000001000.00000 103 D15 0.01451 0.06817 0.000001000.00000 104 D16 -0.03522 0.05157 0.000001000.00000 105 D17 -0.03764 0.03894 0.000001000.00000 106 D18 -0.03935 0.03514 0.000001000.00000 107 D19 -0.00972 -0.03697 0.000001000.00000 108 D20 -0.01214 -0.04959 0.000001000.00000 109 D21 -0.01385 -0.05339 0.000001000.00000 110 D22 -0.01666 0.00314 0.000001000.00000 111 D23 -0.01908 -0.00949 0.000001000.00000 112 D24 -0.02079 -0.01329 0.000001000.00000 113 D25 0.22075 -0.12540 0.000001000.00000 114 D26 0.03951 -0.00748 0.000001000.00000 115 D27 0.04566 0.07474 0.000001000.00000 116 D28 0.20955 -0.13651 0.000001000.00000 117 D29 0.02831 -0.01858 0.000001000.00000 118 D30 0.03446 0.06363 0.000001000.00000 119 D31 0.18697 -0.12150 0.000001000.00000 120 D32 0.00573 -0.00357 0.000001000.00000 121 D33 0.01188 0.07864 0.000001000.00000 122 D34 0.06860 0.11863 0.000001000.00000 123 D35 0.01935 0.07367 0.000001000.00000 124 D36 0.01043 0.05174 0.000001000.00000 125 D37 -0.00357 -0.04889 0.000001000.00000 126 D38 -0.00551 -0.04698 0.000001000.00000 127 D39 -0.01249 -0.05378 0.000001000.00000 128 D40 -0.00101 -0.03015 0.000001000.00000 129 D41 -0.00296 -0.02825 0.000001000.00000 130 D42 -0.00994 -0.03504 0.000001000.00000 131 D43 0.00146 -0.02922 0.000001000.00000 132 D44 -0.00048 -0.02732 0.000001000.00000 133 D45 -0.00746 -0.03411 0.000001000.00000 134 D46 -0.00728 -0.01304 0.000001000.00000 135 D47 0.02305 -0.02843 0.000001000.00000 136 D48 0.00236 0.02678 0.000001000.00000 137 D49 -0.00805 0.02892 0.000001000.00000 138 D50 -0.00719 -0.01264 0.000001000.00000 139 D51 0.02315 -0.02803 0.000001000.00000 140 D52 0.00245 0.02719 0.000001000.00000 141 D53 -0.00796 0.02932 0.000001000.00000 142 D54 -0.01588 0.01276 0.000001000.00000 143 D55 0.01445 -0.00263 0.000001000.00000 144 D56 -0.00624 0.05259 0.000001000.00000 145 D57 -0.01665 0.05472 0.000001000.00000 146 D58 0.01458 -0.03414 0.000001000.00000 147 D59 0.01409 -0.04973 0.000001000.00000 148 D60 0.00750 -0.03304 0.000001000.00000 149 D61 0.01359 0.04223 0.000001000.00000 150 D62 0.01513 0.04400 0.000001000.00000 151 D63 0.02711 0.03383 0.000001000.00000 152 D64 0.02865 0.03560 0.000001000.00000 153 D65 0.00536 0.01076 0.000001000.00000 154 D66 0.00690 0.01253 0.000001000.00000 155 D67 0.07404 0.04397 0.000001000.00000 156 D68 0.07558 0.04574 0.000001000.00000 157 D69 -0.00034 0.01485 0.000001000.00000 158 D70 -0.19452 0.05927 0.000001000.00000 159 D71 -0.04287 0.05193 0.000001000.00000 160 D72 -0.00605 0.00289 0.000001000.00000 161 D73 -0.20022 0.04731 0.000001000.00000 162 D74 -0.04858 0.03997 0.000001000.00000 163 D75 0.01339 -0.00513 0.000001000.00000 164 D76 -0.18078 0.03929 0.000001000.00000 165 D77 -0.02914 0.03195 0.000001000.00000 166 D78 -0.03263 0.05005 0.000001000.00000 167 D79 0.01902 -0.03595 0.000001000.00000 168 D80 -0.08663 0.02687 0.000001000.00000 169 D81 -0.03497 -0.05914 0.000001000.00000 170 D82 -0.02685 0.05244 0.000001000.00000 171 D83 0.02480 -0.03356 0.000001000.00000 172 D84 -0.20715 0.11298 0.000001000.00000 173 D85 -0.18989 0.10936 0.000001000.00000 174 D86 -0.02117 -0.01123 0.000001000.00000 175 D87 -0.00391 -0.01485 0.000001000.00000 176 D88 -0.02695 -0.09167 0.000001000.00000 177 D89 -0.00969 -0.09529 0.000001000.00000 178 D90 -0.02582 0.00132 0.000001000.00000 179 D91 0.11933 -0.03007 0.000001000.00000 180 D92 0.11552 -0.10221 0.000001000.00000 181 D93 -0.11110 0.03189 0.000001000.00000 182 D94 0.03405 0.00050 0.000001000.00000 183 D95 0.03024 -0.07164 0.000001000.00000 184 D96 -0.14389 0.20772 0.000001000.00000 185 D97 0.00126 0.17633 0.000001000.00000 186 D98 -0.00255 0.10419 0.000001000.00000 187 D99 0.03252 -0.08148 0.000001000.00000 188 D100 0.04978 -0.17756 0.000001000.00000 189 D101 -0.00009 0.01916 0.000001000.00000 190 D102 -0.01378 0.02185 0.000001000.00000 191 D103 0.02095 -0.02065 0.000001000.00000 192 D104 0.00143 -0.01614 0.000001000.00000 193 D105 0.14563 -0.03186 0.000001000.00000 194 D106 -0.03536 0.00991 0.000001000.00000 195 D107 -0.02265 0.04494 0.000001000.00000 196 D108 0.17059 -0.03833 0.000001000.00000 197 D109 -0.01040 0.00344 0.000001000.00000 198 D110 0.00231 0.03848 0.000001000.00000 199 D111 -0.06286 0.01446 0.000001000.00000 200 D112 -0.34357 0.19746 0.000001000.00000 201 D113 -0.07181 -0.03696 0.000001000.00000 202 D114 -0.35253 0.14604 0.000001000.00000 203 D115 -0.02478 0.04609 0.000001000.00000 204 D116 0.28326 -0.18496 0.000001000.00000 RFO step: Lambda0=1.786520862D-02 Lambda=-3.50351898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02683171 RMS(Int)= 0.00134643 Iteration 2 RMS(Cart)= 0.00111876 RMS(Int)= 0.00071411 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00071410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71868 -0.00330 0.00000 -0.02556 -0.02511 2.69357 R2 2.55477 0.00111 0.00000 0.01083 0.01131 2.56608 R3 2.07685 -0.00002 0.00000 0.00157 0.00157 2.07842 R4 2.82311 0.00184 0.00000 -0.01556 -0.01606 2.80705 R5 4.16323 -0.00509 0.00000 0.21978 0.21713 4.38036 R6 2.07974 0.00153 0.00000 -0.00144 -0.00144 2.07831 R7 3.50175 0.00589 0.00000 0.08952 0.09114 3.59289 R8 2.89714 0.00039 0.00000 -0.00084 -0.00113 2.89602 R9 2.12601 0.00016 0.00000 0.00282 0.00282 2.12883 R10 2.12156 0.00045 0.00000 0.00040 0.00040 2.12196 R11 2.97565 0.00070 0.00000 -0.00366 -0.00385 2.97181 R12 2.10645 -0.00005 0.00000 0.00072 0.00072 2.10717 R13 2.19054 0.00178 0.00000 0.00191 0.00191 2.19244 R14 2.76262 -0.00291 0.00000 -0.01138 -0.01135 2.75127 R15 3.29274 -0.01142 0.00000 0.01318 0.01353 3.30626 R16 2.10419 -0.00023 0.00000 0.00000 0.00000 2.10419 R17 2.90604 0.00257 0.00000 0.04676 0.04718 2.95322 R18 2.07513 -0.00007 0.00000 0.00117 0.00117 2.07630 R19 2.80107 -0.00092 0.00000 -0.00732 -0.00738 2.79369 R20 2.78858 0.00027 0.00000 -0.01947 -0.01918 2.76940 R21 2.08116 0.00463 0.00000 -0.01403 -0.01365 2.06751 R22 2.66667 -0.00051 0.00000 0.00739 0.00726 2.67392 R23 2.30864 0.00054 0.00000 0.00065 0.00065 2.30929 R24 2.64191 -0.00094 0.00000 -0.00427 -0.00425 2.63766 R25 2.80348 -0.00054 0.00000 0.00647 0.00651 2.80999 R26 2.30787 0.00004 0.00000 0.00032 0.00032 2.30818 R27 2.12793 0.00253 0.00000 0.00198 0.00240 2.13033 R28 3.12263 0.00037 0.00000 -0.00334 -0.00285 3.11979 A1 2.03954 0.00062 0.00000 0.00693 0.00666 2.04620 A2 2.08567 -0.00012 0.00000 0.00308 0.00318 2.08885 A3 2.15790 -0.00050 0.00000 -0.01020 -0.01014 2.14776 A4 1.99162 0.00069 0.00000 0.02900 0.02864 2.02026 A5 1.83082 -0.00459 0.00000 -0.04110 -0.04102 1.78979 A6 2.04217 -0.00049 0.00000 0.01203 0.00892 2.05109 A7 2.34615 -0.00226 0.00000 -0.07094 -0.07183 2.27431 A8 1.69906 0.00133 0.00000 -0.03276 -0.03160 1.66746 A9 2.07109 0.00157 0.00000 0.01624 0.01507 2.08616 A10 1.39035 0.00059 0.00000 0.01295 0.01276 1.40311 A11 1.74667 0.00045 0.00000 -0.01924 -0.01972 1.72695 A12 1.52902 -0.00028 0.00000 -0.02420 -0.02401 1.50501 A13 1.95778 -0.00023 0.00000 0.00679 0.00596 1.96374 A14 1.86387 0.00026 0.00000 -0.00798 -0.00762 1.85624 A15 1.94883 0.00021 0.00000 0.00234 0.00245 1.95129 A16 1.92975 -0.00007 0.00000 -0.00421 -0.00390 1.92584 A17 1.90396 0.00014 0.00000 0.00239 0.00258 1.90653 A18 1.85688 -0.00031 0.00000 -0.00001 -0.00014 1.85674 A19 1.93444 0.00034 0.00000 0.00719 0.00728 1.94172 A20 1.93072 -0.00014 0.00000 -0.00381 -0.00383 1.92688 A21 1.81769 -0.00111 0.00000 -0.00193 -0.00187 1.81582 A22 1.89499 -0.00017 0.00000 0.00142 0.00140 1.89639 A23 1.98375 0.00043 0.00000 -0.00047 -0.00068 1.98307 A24 1.90150 0.00063 0.00000 -0.00283 -0.00275 1.89875 A25 1.90882 0.00044 0.00000 0.00702 0.00681 1.91562 A26 1.75371 0.00157 0.00000 -0.00056 -0.00024 1.75347 A27 1.99123 0.00044 0.00000 0.00373 0.00348 1.99470 A28 1.23244 0.00013 0.00000 0.00267 0.00289 1.23533 A29 1.95583 -0.00277 0.00000 -0.00144 -0.00150 1.95434 A30 1.97878 0.00003 0.00000 0.00321 0.00344 1.98222 A31 2.55526 0.00033 0.00000 -0.00165 -0.00184 2.55341 A32 1.86316 0.00030 0.00000 -0.01314 -0.01328 1.84987 A33 1.66916 -0.00084 0.00000 -0.00938 -0.00956 1.65960 A34 2.03817 0.00072 0.00000 0.00917 0.00848 2.04666 A35 2.16051 -0.00041 0.00000 -0.00931 -0.00898 2.15153 A36 2.08444 -0.00032 0.00000 0.00002 0.00033 2.08477 A37 2.72312 0.00082 0.00000 0.02412 0.02425 2.74738 A38 1.71379 0.00052 0.00000 -0.02393 -0.02402 1.68977 A39 0.99734 0.00507 0.00000 -0.04889 -0.04852 0.94882 A40 1.80957 0.00006 0.00000 0.00241 0.00232 1.81190 A41 1.80622 -0.00233 0.00000 0.05851 0.05889 1.86512 A42 2.02844 0.00042 0.00000 0.01678 0.01455 2.04298 A43 1.92840 0.00006 0.00000 0.00139 0.00133 1.92973 A44 2.34467 0.00025 0.00000 0.00411 0.00410 2.34877 A45 2.00920 -0.00025 0.00000 -0.00495 -0.00495 2.00425 A46 1.90188 -0.00018 0.00000 -0.00612 -0.00612 1.89576 A47 1.88072 0.00034 0.00000 -0.00097 -0.00095 1.87977 A48 2.04218 -0.00017 0.00000 0.00492 0.00488 2.04706 A49 2.35651 -0.00018 0.00000 -0.00404 -0.00405 2.35246 A50 2.04298 0.00114 0.00000 0.01779 0.01706 2.06004 A51 2.35924 -0.00075 0.00000 -0.02046 -0.02111 2.33813 A52 1.05391 0.00522 0.00000 0.01729 0.01733 1.07124 A53 1.87992 -0.00072 0.00000 0.00004 -0.00027 1.87966 A54 2.05083 0.00072 0.00000 0.01492 0.01468 2.06551 A55 1.76794 -0.00002 0.00000 0.00999 0.01058 1.77853 A56 1.35042 0.00056 0.00000 0.01649 0.01683 1.36725 A57 1.62152 -0.00727 0.00000 0.08570 0.08458 1.70610 A58 1.39763 -0.00792 0.00000 -0.01290 -0.01295 1.38467 A59 1.60876 0.00026 0.00000 -0.01555 -0.01597 1.59279 A60 2.62483 -0.00450 0.00000 -0.01058 -0.01110 2.61373 D1 0.84739 -0.00177 0.00000 -0.04772 -0.04853 0.79887 D2 -0.99065 -0.00113 0.00000 0.00099 -0.00016 -0.99082 D3 -2.90711 0.00148 0.00000 0.04497 0.04540 -2.86170 D4 -0.88748 -0.00201 0.00000 -0.05479 -0.05145 -0.93893 D5 -2.30752 -0.00212 0.00000 -0.06293 -0.06394 -2.37146 D6 2.13762 -0.00148 0.00000 -0.01422 -0.01558 2.12204 D7 0.22116 0.00113 0.00000 0.02976 0.02999 0.25115 D8 2.24079 -0.00236 0.00000 -0.07000 -0.06686 2.17393 D9 0.03451 0.00060 0.00000 0.00682 0.00725 0.04176 D10 -3.11895 -0.00005 0.00000 -0.00406 -0.00369 -3.12264 D11 -3.09316 0.00096 0.00000 0.02260 0.02311 -3.07004 D12 0.03657 0.00031 0.00000 0.01173 0.01217 0.04875 D13 -0.76721 0.00159 0.00000 0.05962 0.06011 -0.70710 D14 1.34952 0.00154 0.00000 0.05323 0.05382 1.40334 D15 -2.91062 0.00143 0.00000 0.04977 0.05046 -2.86015 D16 1.15234 -0.00271 0.00000 0.00449 0.00466 1.15700 D17 -3.01411 -0.00277 0.00000 -0.00190 -0.00163 -3.01575 D18 -0.99106 -0.00288 0.00000 -0.00536 -0.00499 -0.99605 D19 2.99815 -0.00093 0.00000 -0.03324 -0.03365 2.96450 D20 -1.16830 -0.00099 0.00000 -0.03963 -0.03995 -1.20825 D21 0.85475 -0.00110 0.00000 -0.04309 -0.04331 0.81144 D22 1.57602 -0.00053 0.00000 -0.00811 -0.00894 1.56708 D23 -2.59043 -0.00058 0.00000 -0.01450 -0.01524 -2.60567 D24 -0.56738 -0.00069 0.00000 -0.01796 -0.01859 -0.58598 D25 -2.59576 0.00984 0.00000 0.02152 0.02288 -2.57288 D26 0.96910 0.00212 0.00000 0.01714 0.01873 0.98783 D27 2.99372 0.00151 0.00000 0.06037 0.06320 3.05692 D28 1.63804 0.00991 0.00000 0.01407 0.01356 1.65159 D29 -1.08029 0.00219 0.00000 0.00968 0.00941 -1.07088 D30 0.94433 0.00158 0.00000 0.05292 0.05388 0.99821 D31 -0.47278 0.00778 0.00000 0.01131 0.01079 -0.46199 D32 3.09208 0.00006 0.00000 0.00693 0.00664 3.09872 D33 -1.16648 -0.00056 0.00000 0.05016 0.05111 -1.11537 D34 -0.20070 0.00226 0.00000 0.09437 0.09224 -0.10847 D35 -2.18591 0.00122 0.00000 0.05684 0.05742 -2.12849 D36 2.00790 -0.00037 0.00000 0.03646 0.03838 2.04628 D37 -0.08150 -0.00002 0.00000 -0.03363 -0.03350 -0.11501 D38 2.02144 -0.00011 0.00000 -0.02962 -0.02948 1.99196 D39 -2.22124 -0.00004 0.00000 -0.03579 -0.03550 -2.25674 D40 -2.15993 -0.00015 0.00000 -0.02516 -0.02513 -2.18506 D41 -0.05699 -0.00023 0.00000 -0.02116 -0.02110 -0.07809 D42 1.98352 -0.00017 0.00000 -0.02732 -0.02713 1.95639 D43 2.08706 0.00019 0.00000 -0.02415 -0.02424 2.06282 D44 -2.09319 0.00011 0.00000 -0.02014 -0.02021 -2.11340 D45 -0.05268 0.00017 0.00000 -0.02631 -0.02623 -0.07891 D46 0.87641 -0.00142 0.00000 -0.01202 -0.01200 0.86441 D47 -1.18356 0.00076 0.00000 -0.01290 -0.01290 -1.19646 D48 3.11320 -0.00066 0.00000 0.00125 0.00135 3.11454 D49 -1.64249 -0.00173 0.00000 -0.00976 -0.00967 -1.65216 D50 -1.24762 -0.00135 0.00000 -0.01275 -0.01277 -1.26039 D51 2.97559 0.00083 0.00000 -0.01363 -0.01367 2.96192 D52 0.98916 -0.00059 0.00000 0.00052 0.00058 0.98974 D53 2.51666 -0.00166 0.00000 -0.01048 -0.01044 2.50622 D54 2.91648 -0.00232 0.00000 -0.00985 -0.00982 2.90665 D55 0.85650 -0.00014 0.00000 -0.01073 -0.01072 0.84578 D56 -1.12992 -0.00156 0.00000 0.00342 0.00352 -1.12640 D57 0.39757 -0.00263 0.00000 -0.00759 -0.00749 0.39008 D58 1.75124 0.00199 0.00000 0.00863 0.00865 1.75989 D59 -0.35578 0.00207 0.00000 0.00136 0.00134 -0.35444 D60 -2.47123 0.00155 0.00000 0.00189 0.00198 -2.46926 D61 -0.89054 0.00080 0.00000 0.02794 0.02792 -0.86261 D62 2.26238 0.00143 0.00000 0.03838 0.03849 2.30087 D63 1.03836 0.00148 0.00000 0.03047 0.03068 1.06904 D64 -2.09191 0.00211 0.00000 0.04092 0.04125 -2.05066 D65 -3.13423 -0.00017 0.00000 0.01451 0.01467 -3.11956 D66 0.01868 0.00046 0.00000 0.02495 0.02525 0.04393 D67 0.57334 0.00174 0.00000 0.04284 0.04282 0.61616 D68 -2.55693 0.00237 0.00000 0.05329 0.05339 -2.50354 D69 1.16588 0.00063 0.00000 0.01646 0.01710 1.18297 D70 -2.03181 -0.00838 0.00000 -0.05436 -0.05358 -2.08539 D71 -0.71608 -0.00158 0.00000 0.00009 0.00020 -0.71588 D72 -0.85924 0.00040 0.00000 0.00925 0.00999 -0.84925 D73 2.22626 -0.00861 0.00000 -0.06157 -0.06068 2.16557 D74 -2.74120 -0.00182 0.00000 -0.00712 -0.00691 -2.74811 D75 -3.03540 0.00194 0.00000 0.01535 0.01584 -3.01955 D76 0.05011 -0.00707 0.00000 -0.05547 -0.05483 -0.00473 D77 1.36584 -0.00028 0.00000 -0.00102 -0.00106 1.36478 D78 2.38798 -0.00139 0.00000 0.00088 0.00112 2.38910 D79 -0.25160 0.00148 0.00000 0.00424 0.00419 -0.24742 D80 0.71137 -0.00231 0.00000 -0.01615 -0.01581 0.69556 D81 -1.92821 0.00056 0.00000 -0.01278 -0.01274 -1.94096 D82 -1.91282 -0.00065 0.00000 0.00791 0.00792 -1.90490 D83 1.73078 0.00222 0.00000 0.01128 0.01099 1.74177 D84 -2.73667 -0.00903 0.00000 -0.02601 -0.02633 -2.76300 D85 0.35503 -0.00745 0.00000 -0.01135 -0.01129 0.34374 D86 -0.02678 -0.00111 0.00000 -0.02338 -0.02380 -0.05057 D87 3.06492 0.00047 0.00000 -0.00872 -0.00876 3.05617 D88 -2.15149 -0.00060 0.00000 -0.06859 -0.06905 -2.22055 D89 0.94021 0.00098 0.00000 -0.05393 -0.05401 0.88619 D90 -0.07310 -0.00152 0.00000 -0.01747 -0.01809 -0.09119 D91 3.10999 0.00517 0.00000 0.03576 0.03607 -3.13712 D92 1.12976 0.00530 0.00000 0.01453 0.01416 1.14392 D93 -3.04205 -0.00482 0.00000 -0.02852 -0.02907 -3.07112 D94 0.14104 0.00186 0.00000 0.02471 0.02510 0.16614 D95 -1.83920 0.00199 0.00000 0.00348 0.00319 -1.83601 D96 -1.07334 -0.00741 0.00000 0.05172 0.05216 -1.02118 D97 2.10975 -0.00072 0.00000 0.10495 0.10632 2.21607 D98 0.12951 -0.00059 0.00000 0.08372 0.08441 0.21392 D99 -2.87111 0.00211 0.00000 -0.02410 -0.02403 -2.89514 D100 1.44144 0.00333 0.00000 -0.07209 -0.07420 1.36725 D101 -0.10579 -0.00017 0.00000 0.01254 0.01268 -0.09311 D102 3.07521 -0.00143 0.00000 0.00071 0.00063 3.07584 D103 0.19393 0.00145 0.00000 0.00297 0.00303 0.19696 D104 -3.02694 0.00131 0.00000 0.00179 0.00150 -3.02544 D105 2.98306 0.00628 0.00000 0.04676 0.04572 3.02878 D106 -0.21097 -0.00210 0.00000 -0.01896 -0.01925 -0.23022 D107 1.95198 -0.00162 0.00000 0.00332 0.00310 1.95509 D108 -0.05855 0.00645 0.00000 0.04758 0.04698 -0.01157 D109 3.03061 -0.00193 0.00000 -0.01814 -0.01799 3.01261 D110 -1.08962 -0.00145 0.00000 0.00414 0.00436 -1.08526 D111 -1.86909 -0.00299 0.00000 -0.02141 -0.02103 -1.89012 D112 -0.53020 -0.01442 0.00000 -0.07178 -0.07139 -0.60158 D113 2.37232 -0.00244 0.00000 -0.03561 -0.03557 2.33675 D114 -2.57198 -0.01387 0.00000 -0.08597 -0.08593 -2.65791 D115 0.33304 -0.00222 0.00000 -0.00739 -0.00725 0.32579 D116 -0.95170 0.01164 0.00000 0.04273 0.04274 -0.90896 Item Value Threshold Converged? Maximum Force 0.014424 0.000450 NO RMS Force 0.003186 0.000300 NO Maximum Displacement 0.110343 0.001800 NO RMS Displacement 0.027409 0.001200 NO Predicted change in Energy=-7.586112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805392 -0.664355 1.207547 2 6 0 1.422985 -1.397070 0.152369 3 6 0 2.671314 -0.808821 -0.397293 4 6 0 2.589444 0.714990 -0.538263 5 6 0 1.141862 1.240041 -0.218985 6 6 0 0.681539 0.677801 1.042623 7 6 0 0.100109 -0.861405 -1.674137 8 6 0 -0.586221 -1.061853 -2.968087 9 8 0 -0.878192 0.183075 -3.573951 10 6 0 -0.527841 1.203001 -2.687816 11 6 0 0.260515 0.592543 -1.584661 12 1 0 0.429830 -1.197149 2.093411 13 1 0 1.289578 -2.488723 0.145900 14 1 0 3.496274 -1.092412 0.315509 15 1 0 2.942149 -1.258179 -1.390076 16 1 0 3.309106 1.208798 0.155718 17 1 0 2.926195 0.915100 -1.630324 18 1 0 1.032182 2.346447 -0.279812 19 1 0 0.237655 1.339667 1.799002 20 1 0 1.014117 -1.462031 -1.703285 21 8 0 -0.917362 -2.040499 -3.620728 22 8 0 -0.828906 2.344644 -3.000743 23 1 0 1.284464 1.029912 -1.760993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425375 0.000000 3 C 2.465369 1.485426 0.000000 4 C 2.851891 2.509661 1.532506 0.000000 5 C 2.403108 2.677926 2.562977 1.572612 0.000000 6 C 1.357911 2.376423 2.870994 2.478041 1.455908 7 C 2.973274 2.317987 2.871270 3.157850 2.760216 8 C 4.419333 3.726463 4.157468 4.375621 3.980269 9 O 5.139583 4.655935 4.865594 4.639270 4.056303 10 C 4.520883 4.316566 4.419108 3.817878 2.980672 11 C 3.110162 2.885684 3.030778 2.556140 1.749599 12 H 1.099851 2.189514 3.373227 3.904603 3.434249 13 H 2.165605 1.099793 2.241947 3.524416 3.749485 14 H 2.867021 2.101894 1.126530 2.194988 3.356974 15 H 3.415552 2.169397 1.122894 2.177931 3.294478 16 H 3.299035 3.216833 2.187095 1.115065 2.199620 17 H 3.878917 3.283864 2.134767 1.160191 2.298110 18 H 3.365799 3.788592 3.557565 2.270135 1.113492 19 H 2.165237 3.406779 3.919491 3.374009 2.213547 20 H 3.025359 1.901274 2.208756 2.928882 3.085556 21 O 5.307908 4.486366 4.978570 5.421438 5.155017 22 O 5.425376 5.386423 5.382735 4.517155 3.583609 23 H 3.451417 3.093604 2.676559 1.815823 1.562778 6 7 8 9 10 6 C 0.000000 7 C 3.176162 0.000000 8 C 4.551857 1.478355 0.000000 9 O 4.897987 2.378509 1.414978 0.000000 10 C 3.956591 2.384038 2.282876 1.395790 0.000000 11 C 2.662171 1.465504 2.316862 2.328431 1.486982 12 H 2.164013 3.796823 5.164245 5.977870 5.434886 13 H 3.346743 2.715794 3.905316 5.067053 4.996177 14 H 3.403686 3.942841 5.239247 5.990887 5.521086 15 H 3.844008 2.883627 3.870149 4.630500 4.447737 16 H 2.823591 4.234593 5.485215 5.700527 4.775760 17 H 3.498491 3.338360 4.246765 4.334386 3.623747 18 H 2.157815 3.619837 4.632770 4.379618 3.088628 19 H 1.098731 4.114163 5.401037 5.608159 4.553702 20 H 3.497070 1.094080 2.078689 3.128354 3.232543 21 O 5.629608 2.492935 1.222024 2.224411 3.397402 22 O 4.626946 3.591894 3.415286 2.236823 1.221438 23 H 2.889250 2.233231 3.054835 2.946359 2.042893 11 12 13 14 15 11 C 0.000000 12 H 4.093884 0.000000 13 H 3.680762 2.490005 0.000000 14 H 4.113376 3.546123 2.616860 0.000000 15 H 3.264077 4.295364 2.569912 1.800987 0.000000 16 H 3.564071 4.222970 4.213105 2.314332 2.934299 17 H 2.685513 4.955769 4.173667 2.853307 2.186576 18 H 2.318250 4.307214 4.860694 4.272225 4.227764 19 H 3.465241 2.561063 4.300680 4.328320 4.922733 20 H 2.191635 3.850514 2.132947 3.220753 1.963914 21 O 3.530704 5.931066 4.388505 5.989409 4.525887 22 O 2.502395 6.330808 6.144166 6.443451 5.458519 23 H 1.127323 4.532839 4.002132 3.702462 2.849712 16 17 18 19 20 16 H 0.000000 17 H 1.850088 0.000000 18 H 2.582308 2.731286 0.000000 19 H 3.485874 4.378217 2.442611 0.000000 20 H 3.981984 3.051576 4.065846 4.551749 0.000000 21 O 6.533185 5.241202 5.848738 6.490998 2.782413 22 O 5.326963 4.245283 3.296531 5.018475 4.423902 23 H 2.793735 1.650920 1.997700 3.723617 2.507229 21 22 23 21 O 0.000000 22 O 4.429637 0.000000 23 H 4.211185 2.780617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329836 -0.503946 -1.248967 2 6 0 -1.831184 -1.329516 -0.199456 3 6 0 -2.054479 -0.825283 1.179812 4 6 0 -1.834422 0.686995 1.294556 5 6 0 -1.266791 1.283709 -0.045159 6 6 0 -2.073284 0.827046 -1.167966 7 6 0 0.441603 -0.875656 -0.238367 8 6 0 1.889130 -1.141145 -0.097967 9 8 0 2.600984 0.068222 0.083306 10 6 0 1.710124 1.134231 -0.051687 11 6 0 0.332549 0.574428 -0.056523 12 1 0 -2.871991 -0.960340 -2.090065 13 1 0 -1.792242 -2.413592 -0.380583 14 1 0 -3.117392 -1.087617 1.445266 15 1 0 -1.402253 -1.351787 1.926998 16 1 0 -2.793354 1.202106 1.536382 17 1 0 -1.112528 0.798764 2.195899 18 1 0 -1.113185 2.386398 -0.026564 19 1 0 -2.424911 1.555099 -1.911946 20 1 0 -0.069588 -1.508735 0.493006 21 8 0 2.577662 -2.150461 -0.074515 22 8 0 2.180899 2.261294 -0.048376 23 1 0 -0.079370 0.962086 0.918618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3117225 0.6535299 0.5226478 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 455.9199770503 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001931 0.002689 0.002325 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.104930673074 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002495429 -0.008151334 -0.003314489 2 6 -0.010130365 -0.005921638 0.023889549 3 6 -0.001169095 0.007054824 -0.000092033 4 6 -0.000828027 -0.005341795 0.001142231 5 6 -0.013200744 -0.009686936 0.007661170 6 6 -0.001821355 0.007525287 -0.003459686 7 6 0.039704885 0.029947922 -0.021335152 8 6 -0.027922032 -0.013048563 0.017776840 9 8 -0.002970996 0.000255307 0.002175391 10 6 -0.018069671 0.003154758 0.014258322 11 6 0.045111500 0.007780725 0.030743558 12 1 -0.003597135 -0.000186302 -0.001739486 13 1 0.000641244 -0.001605714 -0.004165453 14 1 0.000522603 0.001062984 -0.000014147 15 1 0.000753126 -0.001342165 0.000359391 16 1 -0.000881530 0.001749539 -0.000518388 17 1 -0.001991446 0.006350790 0.021445381 18 1 0.002303695 -0.000180947 -0.000344497 19 1 -0.003639195 -0.000760126 -0.001640317 20 1 -0.002008438 -0.009258961 -0.011833377 21 8 0.002549095 -0.000138560 -0.001760900 22 8 0.000961049 -0.000028780 -0.000592841 23 1 -0.001821739 -0.009230315 -0.068641067 ------------------------------------------------------------------- Cartesian Forces: Max 0.068641067 RMS 0.014582282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013635210 RMS 0.002910706 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 --- -0.02310 -0.00592 0.00070 0.00172 0.00416 Eigenvalues --- 0.00538 0.00708 0.00949 0.01056 0.01280 Eigenvalues --- 0.01438 0.01506 0.01790 0.01880 0.02025 Eigenvalues --- 0.02317 0.02507 0.02772 0.02919 0.03152 Eigenvalues --- 0.03290 0.03315 0.03428 0.03678 0.03974 Eigenvalues --- 0.04258 0.04831 0.05146 0.05314 0.06798 Eigenvalues --- 0.07381 0.07818 0.08725 0.09996 0.10266 Eigenvalues --- 0.11262 0.13283 0.15331 0.15712 0.17656 Eigenvalues --- 0.20552 0.25701 0.25872 0.26301 0.28259 Eigenvalues --- 0.29175 0.30959 0.31928 0.32275 0.32371 Eigenvalues --- 0.32783 0.33843 0.35184 0.35559 0.35719 Eigenvalues --- 0.37516 0.37951 0.38306 0.42175 0.52911 Eigenvalues --- 0.63799 1.16262 1.171631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D112 D96 1 0.45185 0.30367 0.22864 0.22681 0.20068 D116 D100 D97 A58 D114 1 -0.19892 -0.17152 0.16515 0.16467 0.16365 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00009 -0.03491 -0.02252 -0.02310 2 R2 0.00622 0.02014 -0.02033 -0.00592 3 R3 0.00082 0.00273 0.01309 0.00070 4 R4 -0.01700 -0.01887 0.00900 0.00172 5 R5 -0.07080 0.45185 -0.01266 0.00416 6 R6 -0.00243 -0.00620 -0.00636 0.00538 7 R7 0.15065 0.10196 -0.00177 0.00708 8 R8 -0.00445 0.00014 -0.00364 0.00949 9 R9 0.00096 0.00399 -0.00444 0.01056 10 R10 0.00049 -0.00042 -0.00088 0.01280 11 R11 0.02783 -0.01120 0.00831 0.01438 12 R12 -0.00056 0.00269 -0.00602 0.01506 13 R13 0.02733 0.00705 -0.00118 0.01790 14 R14 -0.01204 -0.03035 0.00232 0.01880 15 R15 -0.15535 0.30367 0.00692 0.02025 16 R16 -0.00062 -0.00541 -0.00332 0.02317 17 R17 0.11150 0.00286 -0.00166 0.02507 18 R18 0.00067 0.00239 -0.00632 0.02772 19 R19 -0.00479 -0.00746 0.00231 0.02919 20 R20 -0.00295 -0.05156 -0.00263 0.03152 21 R21 -0.00950 -0.03856 0.00122 0.03290 22 R22 -0.00213 0.01132 -0.00063 0.03315 23 R23 0.00030 0.00078 -0.00185 0.03428 24 R24 0.00015 -0.00203 0.00219 0.03678 25 R25 -0.00483 -0.00171 -0.00251 0.03974 26 R26 0.00022 0.00115 0.00049 0.04258 27 R27 -0.00679 -0.01354 -0.00030 0.04831 28 R28 0.13049 -0.00232 0.00137 0.05146 29 A1 0.00848 0.01161 -0.00037 0.05314 30 A2 -0.00229 0.00200 -0.00086 0.06798 31 A3 -0.00624 -0.01397 -0.00053 0.07381 32 A4 0.01682 0.03246 0.00139 0.07818 33 A5 -0.06757 -0.00729 0.00094 0.08725 34 A6 -0.01167 0.01647 0.00063 0.09996 35 A7 -0.05047 -0.08369 -0.00030 0.10266 36 A8 0.03520 -0.06285 -0.00063 0.11262 37 A9 0.01182 0.00883 0.00039 0.13283 38 A10 0.03875 0.01147 -0.00038 0.15331 39 A11 0.00044 -0.04019 0.00021 0.15712 40 A12 -0.01252 -0.03297 0.00048 0.17656 41 A13 -0.00326 0.01325 -0.00039 0.20552 42 A14 -0.00014 -0.01571 -0.00248 0.25701 43 A15 0.00356 0.00607 0.00307 0.25872 44 A16 -0.00143 -0.00789 -0.00085 0.26301 45 A17 0.00373 0.00097 -0.00061 0.28259 46 A18 -0.00264 0.00207 -0.00221 0.29175 47 A19 0.00438 0.00493 0.00252 0.30959 48 A20 -0.00077 -0.00246 0.00127 0.31928 49 A21 -0.01426 0.02312 0.00104 0.32275 50 A22 -0.00313 -0.00207 0.00255 0.32371 51 A23 0.01277 -0.00783 0.00036 0.32783 52 A24 0.00064 -0.01549 0.00226 0.33843 53 A25 0.00625 0.02007 -0.00033 0.35184 54 A26 0.02579 -0.02705 0.00033 0.35559 55 A27 -0.00102 0.00749 0.00215 0.35719 56 A28 0.02992 -0.00754 -0.00244 0.37516 57 A29 -0.03819 0.00715 -0.00259 0.37951 58 A30 0.00328 0.02419 0.00001 0.38306 59 A31 -0.00219 -0.05308 -0.00180 0.42175 60 A32 0.00382 -0.04028 -0.00114 0.52911 61 A33 -0.02117 0.00782 0.00164 0.63799 62 A34 -0.00680 0.01052 -0.00032 1.16262 63 A35 0.00197 -0.01190 0.00009 1.17163 64 A36 0.00480 0.00128 0.000001000.00000 65 A37 0.04073 0.02958 0.000001000.00000 66 A38 -0.00134 -0.04619 0.000001000.00000 67 A39 0.10346 -0.14772 0.000001000.00000 68 A40 -0.00633 0.00196 0.000001000.00000 69 A41 -0.03013 0.13116 0.000001000.00000 70 A42 0.02470 0.00947 0.000001000.00000 71 A43 0.00214 0.00230 0.000001000.00000 72 A44 0.00050 0.00204 0.000001000.00000 73 A45 -0.00206 -0.00445 0.000001000.00000 74 A46 -0.00063 -0.01221 0.000001000.00000 75 A47 -0.00738 -0.00239 0.000001000.00000 76 A48 0.00194 0.00611 0.000001000.00000 77 A49 0.00330 -0.00295 0.000001000.00000 78 A50 0.02037 0.01188 0.000001000.00000 79 A51 -0.04067 -0.02218 0.000001000.00000 80 A52 0.11129 -0.10970 0.000001000.00000 81 A53 0.00359 0.01446 0.000001000.00000 82 A54 0.01123 0.00380 0.000001000.00000 83 A55 -0.00248 0.05974 0.000001000.00000 84 A56 0.01969 -0.01254 0.000001000.00000 85 A57 -0.11808 0.22864 0.000001000.00000 86 A58 -0.12748 0.16467 0.000001000.00000 87 A59 -0.05174 -0.00731 0.000001000.00000 88 A60 -0.09955 0.13070 0.000001000.00000 89 D1 -0.01561 -0.06729 0.000001000.00000 90 D2 -0.02534 -0.00132 0.000001000.00000 91 D3 0.02024 0.04467 0.000001000.00000 92 D4 -0.05595 -0.06164 0.000001000.00000 93 D5 -0.01760 -0.08116 0.000001000.00000 94 D6 -0.02733 -0.01519 0.000001000.00000 95 D7 0.01825 0.03080 0.000001000.00000 96 D8 -0.05795 -0.07551 0.000001000.00000 97 D9 0.00715 -0.00126 0.000001000.00000 98 D10 0.00582 -0.00633 0.000001000.00000 99 D11 0.00914 0.01282 0.000001000.00000 100 D12 0.00780 0.00774 0.000001000.00000 101 D13 0.02060 0.08583 0.000001000.00000 102 D14 0.01682 0.07357 0.000001000.00000 103 D15 0.01543 0.06998 0.000001000.00000 104 D16 -0.03333 0.05205 0.000001000.00000 105 D17 -0.03711 0.03979 0.000001000.00000 106 D18 -0.03850 0.03621 0.000001000.00000 107 D19 -0.00869 -0.03111 0.000001000.00000 108 D20 -0.01247 -0.04337 0.000001000.00000 109 D21 -0.01386 -0.04695 0.000001000.00000 110 D22 -0.01413 0.00328 0.000001000.00000 111 D23 -0.01791 -0.00898 0.000001000.00000 112 D24 -0.01930 -0.01256 0.000001000.00000 113 D25 0.22684 -0.10924 0.000001000.00000 114 D26 0.04297 -0.00454 0.000001000.00000 115 D27 0.04874 0.07956 0.000001000.00000 116 D28 0.21390 -0.12258 0.000001000.00000 117 D29 0.03003 -0.01788 0.000001000.00000 118 D30 0.03580 0.06622 0.000001000.00000 119 D31 0.19306 -0.10811 0.000001000.00000 120 D32 0.00919 -0.00342 0.000001000.00000 121 D33 0.01496 0.08069 0.000001000.00000 122 D34 0.06555 0.10963 0.000001000.00000 123 D35 0.02101 0.07510 0.000001000.00000 124 D36 0.01276 0.06025 0.000001000.00000 125 D37 -0.00479 -0.04041 0.000001000.00000 126 D38 -0.00636 -0.04141 0.000001000.00000 127 D39 -0.01369 -0.04808 0.000001000.00000 128 D40 -0.00154 -0.02385 0.000001000.00000 129 D41 -0.00311 -0.02485 0.000001000.00000 130 D42 -0.01043 -0.03151 0.000001000.00000 131 D43 0.00028 -0.02238 0.000001000.00000 132 D44 -0.00129 -0.02338 0.000001000.00000 133 D45 -0.00861 -0.03005 0.000001000.00000 134 D46 -0.00642 -0.02286 0.000001000.00000 135 D47 0.02141 -0.02536 0.000001000.00000 136 D48 0.00269 0.03401 0.000001000.00000 137 D49 -0.00737 0.03673 0.000001000.00000 138 D50 -0.00615 -0.02156 0.000001000.00000 139 D51 0.02167 -0.02405 0.000001000.00000 140 D52 0.00295 0.03532 0.000001000.00000 141 D53 -0.00711 0.03804 0.000001000.00000 142 D54 -0.01316 0.00485 0.000001000.00000 143 D55 0.01467 0.00236 0.000001000.00000 144 D56 -0.00406 0.06173 0.000001000.00000 145 D57 -0.01411 0.06444 0.000001000.00000 146 D58 0.01488 -0.04164 0.000001000.00000 147 D59 0.01185 -0.05862 0.000001000.00000 148 D60 0.00694 -0.03969 0.000001000.00000 149 D61 0.01450 0.04702 0.000001000.00000 150 D62 0.01581 0.05207 0.000001000.00000 151 D63 0.02863 0.02966 0.000001000.00000 152 D64 0.02994 0.03471 0.000001000.00000 153 D65 0.00783 -0.00031 0.000001000.00000 154 D66 0.00915 0.00475 0.000001000.00000 155 D67 0.07756 0.05108 0.000001000.00000 156 D68 0.07887 0.05614 0.000001000.00000 157 D69 0.00440 0.01257 0.000001000.00000 158 D70 -0.19162 0.06308 0.000001000.00000 159 D71 -0.04294 0.05403 0.000001000.00000 160 D72 -0.00125 0.00120 0.000001000.00000 161 D73 -0.19727 0.05171 0.000001000.00000 162 D74 -0.04859 0.04266 0.000001000.00000 163 D75 0.01583 -0.00581 0.000001000.00000 164 D76 -0.18019 0.04470 0.000001000.00000 165 D77 -0.03151 0.03565 0.000001000.00000 166 D78 -0.03199 0.05102 0.000001000.00000 167 D79 0.01779 -0.04142 0.000001000.00000 168 D80 -0.08759 0.01693 0.000001000.00000 169 D81 -0.03781 -0.07551 0.000001000.00000 170 D82 -0.02756 0.05672 0.000001000.00000 171 D83 0.02222 -0.03571 0.000001000.00000 172 D84 -0.21509 0.10423 0.000001000.00000 173 D85 -0.19276 0.09972 0.000001000.00000 174 D86 -0.02559 -0.00605 0.000001000.00000 175 D87 -0.00326 -0.01057 0.000001000.00000 176 D88 -0.03566 -0.08429 0.000001000.00000 177 D89 -0.01333 -0.08881 0.000001000.00000 178 D90 -0.03029 0.00380 0.000001000.00000 179 D91 0.12117 -0.03173 0.000001000.00000 180 D92 0.11497 -0.12147 0.000001000.00000 181 D93 -0.11382 0.03061 0.000001000.00000 182 D94 0.03764 -0.00492 0.000001000.00000 183 D95 0.03144 -0.09466 0.000001000.00000 184 D96 -0.14245 0.20068 0.000001000.00000 185 D97 0.00901 0.16515 0.000001000.00000 186 D98 0.00281 0.07541 0.000001000.00000 187 D99 0.03159 -0.06993 0.000001000.00000 188 D100 0.04670 -0.17152 0.000001000.00000 189 D101 0.00326 0.01633 0.000001000.00000 190 D102 -0.01431 0.01976 0.000001000.00000 191 D103 0.02015 -0.02168 0.000001000.00000 192 D104 -0.00181 -0.01395 0.000001000.00000 193 D105 0.14294 -0.03273 0.000001000.00000 194 D106 -0.03732 0.01421 0.000001000.00000 195 D107 -0.02395 0.05780 0.000001000.00000 196 D108 0.17072 -0.04304 0.000001000.00000 197 D109 -0.00955 0.00390 0.000001000.00000 198 D110 0.00382 0.04750 0.000001000.00000 199 D111 -0.06321 0.02974 0.000001000.00000 200 D112 -0.33761 0.22681 0.000001000.00000 201 D113 -0.07178 -0.03341 0.000001000.00000 202 D114 -0.34618 0.16365 0.000001000.00000 203 D115 -0.02268 0.05302 0.000001000.00000 204 D116 0.27713 -0.19892 0.000001000.00000 RFO step: Lambda0=1.376388841D-02 Lambda=-3.33708926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02700941 RMS(Int)= 0.00117820 Iteration 2 RMS(Cart)= 0.00087043 RMS(Int)= 0.00071261 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00071261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69357 -0.00415 0.00000 -0.03197 -0.03159 2.66198 R2 2.56608 0.00271 0.00000 0.01685 0.01724 2.58332 R3 2.07842 -0.00008 0.00000 0.00146 0.00146 2.07988 R4 2.80705 0.00191 0.00000 -0.01003 -0.01036 2.79669 R5 4.38036 -0.00249 0.00000 0.20976 0.20697 4.58733 R6 2.07831 0.00154 0.00000 0.00034 0.00034 2.07865 R7 3.59289 0.00481 0.00000 0.07993 0.08149 3.67437 R8 2.89602 0.00053 0.00000 0.00025 0.00011 2.89612 R9 2.12883 0.00011 0.00000 0.00215 0.00215 2.13099 R10 2.12196 0.00040 0.00000 0.00042 0.00042 2.12239 R11 2.97181 -0.00021 0.00000 -0.01060 -0.01140 2.96040 R12 2.10717 -0.00012 0.00000 0.00135 0.00135 2.10852 R13 2.19244 0.00000 0.00000 -0.00432 -0.00487 2.18758 R14 2.75127 -0.00406 0.00000 -0.01953 -0.01951 2.73176 R15 3.30626 -0.00969 0.00000 0.02491 0.02509 3.33136 R16 2.10419 -0.00039 0.00000 -0.00084 -0.00084 2.10335 R17 2.95322 0.00301 0.00000 0.06741 0.06844 3.02166 R18 2.07630 -0.00012 0.00000 0.00116 0.00116 2.07746 R19 2.79369 -0.00056 0.00000 -0.00655 -0.00658 2.78711 R20 2.76940 -0.00014 0.00000 -0.02403 -0.02377 2.74563 R21 2.06751 0.00415 0.00000 -0.00980 -0.00887 2.05864 R22 2.67392 -0.00025 0.00000 0.00702 0.00695 2.68087 R23 2.30929 0.00036 0.00000 0.00050 0.00050 2.30979 R24 2.63766 -0.00056 0.00000 -0.00374 -0.00370 2.63396 R25 2.80999 0.00001 0.00000 0.00915 0.00912 2.81911 R26 2.30818 -0.00011 0.00000 -0.00013 -0.00013 2.30806 R27 2.13033 0.00155 0.00000 -0.00045 0.00015 2.13048 R28 3.11979 0.00018 0.00000 0.00850 0.00933 3.12912 A1 2.04620 0.00053 0.00000 0.00838 0.00808 2.05428 A2 2.08885 0.00002 0.00000 0.00504 0.00515 2.09399 A3 2.14776 -0.00056 0.00000 -0.01387 -0.01380 2.13396 A4 2.02026 0.00066 0.00000 0.02610 0.02537 2.04563 A5 1.78979 -0.00432 0.00000 -0.04297 -0.04284 1.74696 A6 2.05109 -0.00044 0.00000 0.01028 0.00772 2.05881 A7 2.27431 -0.00247 0.00000 -0.07331 -0.07411 2.20020 A8 1.66746 0.00073 0.00000 -0.03366 -0.03248 1.63498 A9 2.08616 0.00138 0.00000 0.00976 0.00881 2.09496 A10 1.40311 0.00055 0.00000 0.01129 0.01101 1.41411 A11 1.72695 0.00055 0.00000 -0.01197 -0.01262 1.71433 A12 1.50501 -0.00043 0.00000 -0.02079 -0.02019 1.48481 A13 1.96374 -0.00039 0.00000 0.00566 0.00482 1.96856 A14 1.85624 0.00038 0.00000 -0.00568 -0.00535 1.85089 A15 1.95129 0.00015 0.00000 0.00067 0.00081 1.95210 A16 1.92584 -0.00014 0.00000 -0.00522 -0.00489 1.92096 A17 1.90653 0.00032 0.00000 0.00379 0.00397 1.91050 A18 1.85674 -0.00031 0.00000 0.00005 -0.00009 1.85665 A19 1.94172 0.00072 0.00000 0.00956 0.00964 1.95136 A20 1.92688 -0.00013 0.00000 -0.00380 -0.00375 1.92314 A21 1.81582 -0.00125 0.00000 -0.00271 -0.00243 1.81339 A22 1.89639 -0.00036 0.00000 -0.00125 -0.00125 1.89515 A23 1.98307 0.00048 0.00000 0.00111 0.00065 1.98373 A24 1.89875 0.00053 0.00000 -0.00331 -0.00329 1.89546 A25 1.91562 0.00038 0.00000 0.00813 0.00787 1.92349 A26 1.75347 0.00123 0.00000 -0.00221 -0.00162 1.75184 A27 1.99470 0.00029 0.00000 0.00388 0.00359 1.99829 A28 1.23533 0.00037 0.00000 0.00846 0.00877 1.24410 A29 1.95434 -0.00220 0.00000 -0.00509 -0.00511 1.94923 A30 1.98222 0.00009 0.00000 0.00665 0.00674 1.98896 A31 2.55341 0.00023 0.00000 -0.00474 -0.00506 2.54835 A32 1.84987 0.00019 0.00000 -0.01377 -0.01404 1.83584 A33 1.65960 -0.00088 0.00000 -0.01483 -0.01500 1.64460 A34 2.04666 0.00075 0.00000 0.01002 0.00934 2.05600 A35 2.15153 -0.00047 0.00000 -0.01220 -0.01190 2.13963 A36 2.08477 -0.00029 0.00000 0.00189 0.00216 2.08694 A37 2.74738 0.00053 0.00000 0.01739 0.01762 2.76499 A38 1.68977 0.00040 0.00000 -0.01857 -0.01856 1.67122 A39 0.94882 0.00369 0.00000 -0.05213 -0.05153 0.89729 A40 1.81190 0.00018 0.00000 0.00346 0.00318 1.81508 A41 1.86512 -0.00180 0.00000 0.05647 0.05674 1.92186 A42 2.04298 0.00091 0.00000 0.01918 0.01640 2.05938 A43 1.92973 -0.00006 0.00000 0.00036 0.00029 1.93001 A44 2.34877 0.00022 0.00000 0.00398 0.00396 2.35273 A45 2.00425 -0.00012 0.00000 -0.00387 -0.00389 2.00035 A46 1.89576 -0.00014 0.00000 -0.00633 -0.00632 1.88944 A47 1.87977 0.00013 0.00000 -0.00202 -0.00214 1.87763 A48 2.04706 -0.00001 0.00000 0.00536 0.00537 2.05243 A49 2.35246 -0.00015 0.00000 -0.00356 -0.00349 2.34896 A50 2.06004 0.00099 0.00000 0.01363 0.01270 2.07274 A51 2.33813 -0.00107 0.00000 -0.01889 -0.01960 2.31853 A52 1.07124 0.00489 0.00000 0.02303 0.02340 1.09464 A53 1.87966 -0.00063 0.00000 -0.00095 -0.00115 1.87851 A54 2.06551 0.00092 0.00000 0.01848 0.01797 2.08348 A55 1.77853 -0.00019 0.00000 0.00496 0.00532 1.78385 A56 1.36725 0.00121 0.00000 0.02479 0.02556 1.39281 A57 1.70610 -0.00545 0.00000 0.08618 0.08490 1.79101 A58 1.38467 -0.00683 0.00000 -0.01446 -0.01495 1.36972 A59 1.59279 -0.00082 0.00000 -0.03035 -0.03123 1.56156 A60 2.61373 -0.00488 0.00000 -0.02796 -0.02901 2.58472 D1 0.79887 -0.00216 0.00000 -0.05500 -0.05568 0.74319 D2 -0.99082 -0.00088 0.00000 -0.00135 -0.00231 -0.99313 D3 -2.86170 0.00129 0.00000 0.03528 0.03580 -2.82590 D4 -0.93893 -0.00202 0.00000 -0.04967 -0.04664 -0.98556 D5 -2.37146 -0.00262 0.00000 -0.07187 -0.07285 -2.44431 D6 2.12204 -0.00134 0.00000 -0.01823 -0.01948 2.10256 D7 0.25115 0.00083 0.00000 0.01841 0.01864 0.26979 D8 2.17393 -0.00247 0.00000 -0.06654 -0.06380 2.11012 D9 0.04176 0.00072 0.00000 0.00887 0.00911 0.05087 D10 -3.12264 -0.00010 0.00000 -0.00629 -0.00599 -3.12862 D11 -3.07004 0.00118 0.00000 0.02601 0.02634 -3.04370 D12 0.04875 0.00036 0.00000 0.01085 0.01125 0.05999 D13 -0.70710 0.00195 0.00000 0.06334 0.06382 -0.64328 D14 1.40334 0.00179 0.00000 0.05650 0.05710 1.46044 D15 -2.86015 0.00172 0.00000 0.05358 0.05429 -2.80587 D16 1.15700 -0.00241 0.00000 0.00297 0.00311 1.16011 D17 -3.01575 -0.00257 0.00000 -0.00387 -0.00361 -3.01936 D18 -0.99605 -0.00264 0.00000 -0.00679 -0.00642 -1.00248 D19 2.96450 -0.00100 0.00000 -0.02917 -0.02945 2.93505 D20 -1.20825 -0.00115 0.00000 -0.03601 -0.03617 -1.24442 D21 0.81144 -0.00123 0.00000 -0.03893 -0.03898 0.77246 D22 1.56708 -0.00044 0.00000 -0.00880 -0.00988 1.55720 D23 -2.60567 -0.00060 0.00000 -0.01564 -0.01660 -2.62227 D24 -0.58598 -0.00067 0.00000 -0.01856 -0.01941 -0.60539 D25 -2.57288 0.00865 0.00000 0.02291 0.02421 -2.54866 D26 0.98783 0.00205 0.00000 0.01693 0.01848 1.00631 D27 3.05692 0.00196 0.00000 0.06821 0.07071 3.12763 D28 1.65159 0.00872 0.00000 0.01552 0.01514 1.66674 D29 -1.07088 0.00212 0.00000 0.00953 0.00941 -1.06148 D30 0.99821 0.00203 0.00000 0.06082 0.06164 1.05985 D31 -0.46199 0.00700 0.00000 0.01608 0.01573 -0.44626 D32 3.09872 0.00040 0.00000 0.01009 0.00999 3.10871 D33 -1.11537 0.00031 0.00000 0.06138 0.06222 -1.05315 D34 -0.10847 0.00264 0.00000 0.09325 0.09146 -0.01700 D35 -2.12849 0.00183 0.00000 0.06503 0.06546 -2.06303 D36 2.04628 0.00041 0.00000 0.05206 0.05366 2.09994 D37 -0.11501 -0.00026 0.00000 -0.03058 -0.03054 -0.14555 D38 1.99196 -0.00032 0.00000 -0.02837 -0.02825 1.96371 D39 -2.25674 -0.00044 0.00000 -0.03546 -0.03511 -2.29185 D40 -2.18506 -0.00038 0.00000 -0.02356 -0.02361 -2.20867 D41 -0.07809 -0.00044 0.00000 -0.02135 -0.02132 -0.09942 D42 1.95639 -0.00057 0.00000 -0.02844 -0.02818 1.92822 D43 2.06282 -0.00011 0.00000 -0.02285 -0.02302 2.03980 D44 -2.11340 -0.00018 0.00000 -0.02064 -0.02073 -2.13412 D45 -0.07891 -0.00030 0.00000 -0.02773 -0.02758 -0.10649 D46 0.86441 -0.00128 0.00000 -0.01713 -0.01694 0.84746 D47 -1.19646 0.00045 0.00000 -0.01350 -0.01347 -1.20993 D48 3.11454 -0.00058 0.00000 0.00228 0.00240 3.11694 D49 -1.65216 -0.00154 0.00000 -0.01238 -0.01215 -1.66431 D50 -1.26039 -0.00134 0.00000 -0.01765 -0.01759 -1.27798 D51 2.96192 0.00039 0.00000 -0.01402 -0.01411 2.94781 D52 0.98974 -0.00064 0.00000 0.00176 0.00176 0.99150 D53 2.50622 -0.00160 0.00000 -0.01290 -0.01280 2.49342 D54 2.90665 -0.00207 0.00000 -0.01327 -0.01293 2.89372 D55 0.84578 -0.00034 0.00000 -0.00963 -0.00946 0.83632 D56 -1.12640 -0.00137 0.00000 0.00614 0.00641 -1.11999 D57 0.39008 -0.00233 0.00000 -0.00851 -0.00814 0.38194 D58 1.75989 0.00210 0.00000 0.01156 0.01132 1.77121 D59 -0.35444 0.00179 0.00000 0.00103 0.00075 -0.35368 D60 -2.46926 0.00155 0.00000 0.00426 0.00426 -2.46499 D61 -0.86261 0.00085 0.00000 0.02972 0.02968 -0.83294 D62 2.30087 0.00165 0.00000 0.04448 0.04450 2.34537 D63 1.06904 0.00137 0.00000 0.02894 0.02941 1.09846 D64 -2.05066 0.00216 0.00000 0.04370 0.04423 -2.00642 D65 -3.11956 0.00006 0.00000 0.01198 0.01217 -3.10739 D66 0.04393 0.00085 0.00000 0.02673 0.02699 0.07092 D67 0.61616 0.00213 0.00000 0.05601 0.05587 0.67203 D68 -2.50354 0.00293 0.00000 0.07076 0.07069 -2.43285 D69 1.18297 0.00097 0.00000 0.01577 0.01636 1.19934 D70 -2.08539 -0.00745 0.00000 -0.05699 -0.05629 -2.14168 D71 -0.71588 -0.00158 0.00000 -0.00968 -0.00944 -0.72532 D72 -0.84925 0.00077 0.00000 0.00967 0.01026 -0.83899 D73 2.16557 -0.00765 0.00000 -0.06309 -0.06240 2.10317 D74 -2.74811 -0.00178 0.00000 -0.01579 -0.01554 -2.76365 D75 -3.01955 0.00189 0.00000 0.01399 0.01449 -3.00506 D76 -0.00473 -0.00652 0.00000 -0.05877 -0.05817 -0.06290 D77 1.36478 -0.00066 0.00000 -0.01147 -0.01131 1.35347 D78 2.38910 -0.00137 0.00000 -0.00804 -0.00757 2.38152 D79 -0.24742 0.00150 0.00000 0.00671 0.00641 -0.24101 D80 0.69556 -0.00255 0.00000 -0.03597 -0.03525 0.66031 D81 -1.94096 0.00032 0.00000 -0.02122 -0.02127 -1.96222 D82 -1.90490 -0.00078 0.00000 0.00066 0.00076 -1.90414 D83 1.74177 0.00210 0.00000 0.01541 0.01475 1.75651 D84 -2.76300 -0.00824 0.00000 -0.03400 -0.03434 -2.79734 D85 0.34374 -0.00647 0.00000 -0.01560 -0.01560 0.32814 D86 -0.05057 -0.00146 0.00000 -0.02926 -0.02972 -0.08029 D87 3.05617 0.00031 0.00000 -0.01086 -0.01098 3.04519 D88 -2.22055 -0.00170 0.00000 -0.08188 -0.08213 -2.30267 D89 0.88619 0.00007 0.00000 -0.06348 -0.06339 0.82281 D90 -0.09119 -0.00165 0.00000 -0.01567 -0.01619 -0.10738 D91 -3.13712 0.00477 0.00000 0.04083 0.04116 -3.09596 D92 1.14392 0.00492 0.00000 0.02409 0.02415 1.16807 D93 -3.07112 -0.00427 0.00000 -0.02454 -0.02500 -3.09612 D94 0.16614 0.00215 0.00000 0.03196 0.03234 0.19848 D95 -1.83601 0.00230 0.00000 0.01522 0.01533 -1.82068 D96 -1.02118 -0.00589 0.00000 0.05872 0.05904 -0.96215 D97 2.21607 0.00053 0.00000 0.11522 0.11639 2.33246 D98 0.21392 0.00068 0.00000 0.09848 0.09938 0.31330 D99 -2.89514 0.00174 0.00000 -0.02110 -0.02119 -2.91633 D100 1.36725 0.00226 0.00000 -0.07697 -0.07913 1.28812 D101 -0.09311 0.00008 0.00000 0.01419 0.01434 -0.07877 D102 3.07584 -0.00131 0.00000 -0.00041 -0.00044 3.07540 D103 0.19696 0.00135 0.00000 0.00568 0.00563 0.20258 D104 -3.02544 0.00107 0.00000 0.00315 0.00272 -3.02272 D105 3.02878 0.00548 0.00000 0.04103 0.04018 3.06896 D106 -0.23022 -0.00223 0.00000 -0.02542 -0.02566 -0.25588 D107 1.95509 -0.00157 0.00000 -0.00186 -0.00247 1.95262 D108 -0.01157 0.00581 0.00000 0.04356 0.04317 0.03160 D109 3.01261 -0.00189 0.00000 -0.02289 -0.02267 2.98994 D110 -1.08526 -0.00124 0.00000 0.00068 0.00052 -1.08474 D111 -1.89012 -0.00272 0.00000 -0.01801 -0.01796 -1.90807 D112 -0.60158 -0.01364 0.00000 -0.08907 -0.08816 -0.68974 D113 2.33675 -0.00228 0.00000 -0.03006 -0.03010 2.30664 D114 -2.65791 -0.01319 0.00000 -0.10112 -0.10031 -2.75821 D115 0.32579 -0.00208 0.00000 -0.01024 -0.00973 0.31606 D116 -0.90896 0.01072 0.00000 0.05847 0.05783 -0.85114 Item Value Threshold Converged? Maximum Force 0.013635 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.108791 0.001800 NO RMS Displacement 0.027262 0.001200 NO Predicted change in Energy=-1.028539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816386 -0.671090 1.211236 2 6 0 1.477183 -1.409380 0.209938 3 6 0 2.697162 -0.811920 -0.377366 4 6 0 2.597671 0.709552 -0.532193 5 6 0 1.153039 1.232392 -0.225856 6 6 0 0.673641 0.674771 1.018712 7 6 0 0.094859 -0.857522 -1.707725 8 6 0 -0.603427 -1.042080 -2.993643 9 8 0 -0.916575 0.213177 -3.575749 10 6 0 -0.546534 1.214558 -2.679608 11 6 0 0.279113 0.580431 -1.611114 12 1 0 0.397942 -1.186739 2.088952 13 1 0 1.336999 -2.500298 0.196225 14 1 0 3.541210 -1.075162 0.322582 15 1 0 2.952613 -1.273095 -1.369059 16 1 0 3.312750 1.214568 0.159602 17 1 0 2.939830 0.901199 -1.621355 18 1 0 1.036382 2.336756 -0.300979 19 1 0 0.182381 1.329170 1.752869 20 1 0 0.980716 -1.490338 -1.668262 21 8 0 -0.948631 -2.010237 -3.655081 22 8 0 -0.857025 2.363253 -2.955004 23 1 0 1.298506 1.021554 -1.804200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408660 0.000000 3 C 2.465929 1.479944 0.000000 4 C 2.849332 2.509208 1.532562 0.000000 5 C 2.408695 2.697026 2.566414 1.566578 0.000000 6 C 1.367034 2.375601 2.872963 2.471519 1.445584 7 C 3.012589 2.427509 2.922998 3.178311 2.771898 8 C 4.453596 3.837549 4.218029 4.401588 3.989868 9 O 5.167234 4.763843 4.933515 4.675419 4.067418 10 C 4.533419 4.396585 4.464134 3.840891 2.984923 11 C 3.133788 2.951432 3.050858 2.560557 1.762879 12 H 1.100625 2.178307 3.392584 3.912177 3.432302 13 H 2.155757 1.099973 2.242693 3.524631 3.760980 14 H 2.894416 2.093943 1.127670 2.192285 3.365851 15 H 3.403498 2.165341 1.123118 2.181105 3.289810 16 H 3.300526 3.202647 2.184934 1.115778 2.193912 17 H 3.873587 3.291162 2.131003 1.157616 2.291229 18 H 3.373771 3.806426 3.560644 2.266909 1.113046 19 H 2.167111 3.399531 3.930177 3.382168 2.206104 20 H 2.998280 1.944395 2.252299 2.957146 3.086016 21 O 5.346928 4.602605 5.046899 5.452149 5.166357 22 O 5.418957 5.449601 5.418320 4.532070 3.573157 23 H 3.491466 3.161980 2.711774 1.844769 1.598994 6 7 8 9 10 6 C 0.000000 7 C 3.180623 0.000000 8 C 4.547249 1.474873 0.000000 9 O 4.883741 2.378846 1.418654 0.000000 10 C 3.931636 2.376858 2.279095 1.393831 0.000000 11 C 2.660928 1.452925 2.307120 2.329020 1.491807 12 H 2.164865 3.822957 5.182320 5.981351 5.421939 13 H 3.346280 2.804755 4.008355 5.164236 5.061449 14 H 3.430717 4.005852 5.308151 6.060417 5.564675 15 H 3.832668 2.907603 3.916384 4.695647 4.488873 16 H 2.827428 4.258555 5.511068 5.730866 4.791157 17 H 3.486665 3.345806 4.267807 4.377772 3.656887 18 H 2.152989 3.615081 4.621250 4.364373 3.069663 19 H 1.099346 4.094508 5.363740 5.554036 4.493474 20 H 3.464365 1.089384 2.113547 3.184366 3.266769 21 O 5.628976 2.491951 1.222290 2.225060 3.393012 22 O 4.580865 3.582622 3.414982 2.238682 1.221371 23 H 2.911966 2.233607 3.048067 2.949313 2.051283 11 12 13 14 15 11 C 0.000000 12 H 4.102133 0.000000 13 H 3.725116 2.487907 0.000000 14 H 4.137807 3.607305 2.627837 0.000000 15 H 3.262169 4.300191 2.562489 1.802020 0.000000 16 H 3.569387 4.240846 4.207751 2.306864 2.941934 17 H 2.680002 4.958533 4.176463 2.836644 2.188920 18 H 2.318317 4.305159 4.871825 4.278338 4.224188 19 H 3.447659 2.547394 4.291983 4.371301 4.918578 20 H 2.187144 3.814244 2.150179 3.269856 2.006263 21 O 3.520896 5.956956 4.505199 6.070819 4.581372 22 O 2.505056 6.294353 6.196622 6.473773 5.500144 23 H 1.127402 4.565545 4.050509 3.734855 2.861963 16 17 18 19 20 16 H 0.000000 17 H 1.846369 0.000000 18 H 2.579398 2.725313 0.000000 19 H 3.514377 4.378592 2.441893 0.000000 20 H 4.011981 3.091889 4.064384 4.504565 0.000000 21 O 6.565862 5.266178 5.838376 6.455754 2.817822 22 O 5.329848 4.281627 3.260298 4.930899 4.459054 23 H 2.819743 1.655857 2.014482 3.740735 2.535562 21 22 23 21 O 0.000000 22 O 4.430114 0.000000 23 H 4.203230 2.787619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335117 -0.480291 -1.266573 2 6 0 -1.923896 -1.323084 -0.215421 3 6 0 -2.107292 -0.821866 1.164934 4 6 0 -1.851369 0.684108 1.288589 5 6 0 -1.256321 1.283487 -0.030816 6 6 0 -2.031971 0.849261 -1.170784 7 6 0 0.463165 -0.881904 -0.225412 8 6 0 1.907459 -1.146813 -0.087245 9 8 0 2.623114 0.066421 0.081524 10 6 0 1.724339 1.124480 -0.042886 11 6 0 0.347269 0.551331 -0.017096 12 1 0 -2.842234 -0.905448 -2.146032 13 1 0 -1.884665 -2.405457 -0.407436 14 1 0 -3.174625 -1.056968 1.442729 15 1 0 -1.460230 -1.372952 1.899107 16 1 0 -2.802187 1.218160 1.524588 17 1 0 -1.142621 0.771847 2.199661 18 1 0 -1.075872 2.381337 0.001385 19 1 0 -2.324269 1.580063 -1.938281 20 1 0 -0.103179 -1.541474 0.431079 21 8 0 2.600971 -2.153198 -0.072398 22 8 0 2.181593 2.256980 -0.053406 23 1 0 -0.053130 0.937009 0.963703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3132021 0.6439134 0.5169106 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 454.9655512309 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002583 0.002783 0.002677 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.947600667621E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002450471 -0.008732735 -0.002022242 2 6 -0.005348222 -0.005855592 0.024672496 3 6 -0.001396271 0.006761787 -0.000782550 4 6 -0.000660048 -0.005572037 0.000128031 5 6 -0.007546947 -0.009501841 0.010612486 6 6 -0.001846654 0.009506982 -0.003190518 7 6 0.036285747 0.030742748 -0.026668385 8 6 -0.027031469 -0.012696895 0.016320667 9 8 -0.003148418 -0.000145972 0.002083678 10 6 -0.015932424 0.002918322 0.013239864 11 6 0.040004063 0.007390631 0.025201524 12 1 -0.004020314 -0.000231048 -0.002153280 13 1 0.001759976 -0.001508530 -0.003989119 14 1 0.000627046 0.000958716 -0.000445172 15 1 0.000246244 -0.001076296 0.000283527 16 1 -0.001014242 0.001758963 -0.000429614 17 1 -0.002218585 0.006748520 0.019858393 18 1 0.002326652 -0.000114122 -0.000635940 19 1 -0.004169672 -0.001072044 -0.001967177 20 1 -0.004843968 -0.011297493 -0.006528956 21 8 0.002904678 0.000082343 -0.001654770 22 8 0.000786512 -0.000142261 -0.000488224 23 1 -0.003313212 -0.008922146 -0.061444718 ------------------------------------------------------------------- Cartesian Forces: Max 0.061444718 RMS 0.013550215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012376566 RMS 0.002643356 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 --- -0.02488 -0.00270 -0.00021 0.00158 0.00456 Eigenvalues --- 0.00530 0.00711 0.00952 0.01052 0.01283 Eigenvalues --- 0.01429 0.01507 0.01787 0.01868 0.02014 Eigenvalues --- 0.02300 0.02501 0.02799 0.02887 0.03152 Eigenvalues --- 0.03285 0.03311 0.03423 0.03672 0.03963 Eigenvalues --- 0.04239 0.04826 0.05141 0.05278 0.06787 Eigenvalues --- 0.07358 0.07813 0.08686 0.09985 0.10242 Eigenvalues --- 0.11241 0.13242 0.15273 0.15686 0.17630 Eigenvalues --- 0.20470 0.25319 0.25686 0.26344 0.28220 Eigenvalues --- 0.29149 0.30934 0.31895 0.32242 0.32360 Eigenvalues --- 0.32750 0.33839 0.35142 0.35550 0.35712 Eigenvalues --- 0.37506 0.37946 0.38261 0.42143 0.52883 Eigenvalues --- 0.63727 1.16261 1.171611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D112 D96 1 0.44767 0.32817 0.22697 0.21240 0.20031 D116 D100 A58 D97 A39 1 -0.17865 -0.17498 0.17050 0.16885 -0.14619 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00171 -0.03416 -0.01455 -0.02488 2 R2 0.00716 0.02597 -0.02323 -0.00270 3 R3 0.00072 0.00258 0.01280 -0.00021 4 R4 -0.01854 -0.01878 0.00551 0.00158 5 R5 -0.06645 0.44767 -0.01311 0.00456 6 R6 -0.00188 -0.00579 -0.00527 0.00530 7 R7 0.14734 0.11662 0.00089 0.00711 8 R8 -0.00607 -0.00006 -0.00392 0.00952 9 R9 0.00087 0.00360 -0.00390 0.01052 10 R10 0.00040 -0.00050 0.00022 0.01283 11 R11 0.02407 -0.01209 0.00765 0.01429 12 R12 -0.00037 0.00311 0.00522 0.01507 13 R13 0.02194 0.00630 -0.00041 0.01787 14 R14 -0.01244 -0.03471 0.00211 0.01868 15 R15 -0.14865 0.32817 -0.00601 0.02014 16 R16 -0.00053 -0.00632 -0.00249 0.02300 17 R17 0.12327 0.01840 -0.00130 0.02501 18 R18 0.00059 0.00251 -0.00529 0.02799 19 R19 -0.00441 -0.00716 0.00312 0.02887 20 R20 0.00246 -0.05629 -0.00294 0.03152 21 R21 -0.01198 -0.03590 0.00112 0.03285 22 R22 -0.00349 0.01076 -0.00032 0.03311 23 R23 0.00026 0.00043 -0.00171 0.03423 24 R24 -0.00066 -0.00069 0.00180 0.03672 25 R25 -0.00401 -0.00069 -0.00165 0.03963 26 R26 0.00017 0.00078 0.00004 0.04239 27 R27 -0.00509 -0.01964 -0.00035 0.04826 28 R28 0.13955 0.00441 0.00107 0.05141 29 A1 0.00879 0.01187 -0.00033 0.05278 30 A2 -0.00224 0.00317 -0.00072 0.06787 31 A3 -0.00662 -0.01566 -0.00055 0.07358 32 A4 0.01544 0.03249 0.00096 0.07813 33 A5 -0.06664 -0.01209 0.00066 0.08686 34 A6 -0.01420 0.01102 0.00055 0.09985 35 A7 -0.04907 -0.09219 -0.00018 0.10242 36 A8 0.03727 -0.06242 -0.00038 0.11241 37 A9 0.01109 0.00497 0.00037 0.13242 38 A10 0.04012 0.00874 0.00059 0.15273 39 A11 0.00121 -0.03752 0.00032 0.15686 40 A12 -0.01386 -0.02672 -0.00001 0.17630 41 A13 -0.00529 0.01302 -0.00050 0.20470 42 A14 0.00061 -0.01384 0.00317 0.25319 43 A15 0.00358 0.00487 -0.00089 0.25686 44 A16 -0.00173 -0.00882 -0.00100 0.26344 45 A17 0.00524 0.00146 -0.00105 0.28220 46 A18 -0.00257 0.00190 -0.00136 0.29149 47 A19 0.00697 0.00627 0.00229 0.30934 48 A20 -0.00155 -0.00305 0.00110 0.31895 49 A21 -0.01264 0.02157 -0.00105 0.32242 50 A22 -0.00365 -0.00376 -0.00187 0.32360 51 A23 0.01036 -0.00627 0.00035 0.32750 52 A24 0.00008 -0.01469 0.00192 0.33839 53 A25 0.00483 0.02351 -0.00022 0.35142 54 A26 0.02709 -0.03050 -0.00035 0.35550 55 A27 -0.00256 0.00990 0.00199 0.35712 56 A28 0.03351 -0.00546 -0.00176 0.37506 57 A29 -0.03595 0.00148 -0.00220 0.37946 58 A30 0.00402 0.02654 -0.00002 0.38261 59 A31 -0.00381 -0.05900 -0.00140 0.42143 60 A32 0.00255 -0.04202 -0.00055 0.52883 61 A33 -0.02221 0.00426 0.00302 0.63727 62 A34 -0.00835 0.01025 -0.00014 1.16261 63 A35 0.00282 -0.01321 -0.00008 1.17161 64 A36 0.00550 0.00270 0.000001000.00000 65 A37 0.04213 0.02188 0.000001000.00000 66 A38 -0.00212 -0.04001 0.000001000.00000 67 A39 0.10178 -0.14619 0.000001000.00000 68 A40 -0.00794 0.00581 0.000001000.00000 69 A41 -0.03010 0.13024 0.000001000.00000 70 A42 0.02980 0.00011 0.000001000.00000 71 A43 0.00296 -0.00024 0.000001000.00000 72 A44 -0.00005 0.00309 0.000001000.00000 73 A45 -0.00260 -0.00289 0.000001000.00000 74 A46 -0.00011 -0.01223 0.000001000.00000 75 A47 -0.00674 -0.00177 0.000001000.00000 76 A48 0.00159 0.00534 0.000001000.00000 77 A49 0.00272 -0.00254 0.000001000.00000 78 A50 0.01659 0.00667 0.000001000.00000 79 A51 -0.04498 -0.01330 0.000001000.00000 80 A52 0.11503 -0.11182 0.000001000.00000 81 A53 0.00157 0.01243 0.000001000.00000 82 A54 0.00981 0.00891 0.000001000.00000 83 A55 -0.00128 0.06348 0.000001000.00000 84 A56 0.02504 -0.00811 0.000001000.00000 85 A57 -0.11897 0.22697 0.000001000.00000 86 A58 -0.12801 0.17050 0.000001000.00000 87 A59 -0.06069 -0.01386 0.000001000.00000 88 A60 -0.11049 0.13025 0.000001000.00000 89 D1 -0.01546 -0.07746 0.000001000.00000 90 D2 -0.02593 -0.00732 0.000001000.00000 91 D3 0.01708 0.04051 0.000001000.00000 92 D4 -0.05269 -0.05755 0.000001000.00000 93 D5 -0.01753 -0.09268 0.000001000.00000 94 D6 -0.02800 -0.02254 0.000001000.00000 95 D7 0.01501 0.02529 0.000001000.00000 96 D8 -0.05477 -0.07277 0.000001000.00000 97 D9 0.00709 0.00056 0.000001000.00000 98 D10 0.00638 -0.00750 0.000001000.00000 99 D11 0.00908 0.01560 0.000001000.00000 100 D12 0.00837 0.00754 0.000001000.00000 101 D13 0.02051 0.09292 0.000001000.00000 102 D14 0.01570 0.08054 0.000001000.00000 103 D15 0.01483 0.07724 0.000001000.00000 104 D16 -0.03229 0.05132 0.000001000.00000 105 D17 -0.03710 0.03894 0.000001000.00000 106 D18 -0.03797 0.03564 0.000001000.00000 107 D19 -0.00632 -0.02934 0.000001000.00000 108 D20 -0.01113 -0.04172 0.000001000.00000 109 D21 -0.01200 -0.04502 0.000001000.00000 110 D22 -0.01170 -0.00167 0.000001000.00000 111 D23 -0.01650 -0.01405 0.000001000.00000 112 D24 -0.01738 -0.01735 0.000001000.00000 113 D25 0.23286 -0.09105 0.000001000.00000 114 D26 0.04566 0.00001 0.000001000.00000 115 D27 0.04940 0.08947 0.000001000.00000 116 D28 0.21942 -0.10764 0.000001000.00000 117 D29 0.03222 -0.01658 0.000001000.00000 118 D30 0.03595 0.07289 0.000001000.00000 119 D31 0.20014 -0.09369 0.000001000.00000 120 D32 0.01294 -0.00263 0.000001000.00000 121 D33 0.01667 0.08683 0.000001000.00000 122 D34 0.06057 0.11008 0.000001000.00000 123 D35 0.02130 0.08110 0.000001000.00000 124 D36 0.01449 0.07134 0.000001000.00000 125 D37 -0.00538 -0.03766 0.000001000.00000 126 D38 -0.00642 -0.04033 0.000001000.00000 127 D39 -0.01374 -0.04729 0.000001000.00000 128 D40 -0.00160 -0.02263 0.000001000.00000 129 D41 -0.00264 -0.02530 0.000001000.00000 130 D42 -0.00997 -0.03226 0.000001000.00000 131 D43 -0.00056 -0.02069 0.000001000.00000 132 D44 -0.00160 -0.02336 0.000001000.00000 133 D45 -0.00892 -0.03032 0.000001000.00000 134 D46 -0.00462 -0.03057 0.000001000.00000 135 D47 0.02047 -0.02605 0.000001000.00000 136 D48 0.00315 0.03632 0.000001000.00000 137 D49 -0.00558 0.03496 0.000001000.00000 138 D50 -0.00469 -0.02822 0.000001000.00000 139 D51 0.02041 -0.02370 0.000001000.00000 140 D52 0.00309 0.03867 0.000001000.00000 141 D53 -0.00564 0.03731 0.000001000.00000 142 D54 -0.00898 -0.00273 0.000001000.00000 143 D55 0.01611 0.00179 0.000001000.00000 144 D56 -0.00120 0.06416 0.000001000.00000 145 D57 -0.00993 0.06281 0.000001000.00000 146 D58 0.01394 -0.04072 0.000001000.00000 147 D59 0.00800 -0.05931 0.000001000.00000 148 D60 0.00580 -0.03995 0.000001000.00000 149 D61 0.01410 0.05339 0.000001000.00000 150 D62 0.01484 0.06156 0.000001000.00000 151 D63 0.02995 0.03067 0.000001000.00000 152 D64 0.03068 0.03885 0.000001000.00000 153 D65 0.00989 -0.00425 0.000001000.00000 154 D66 0.01062 0.00392 0.000001000.00000 155 D67 0.08075 0.06188 0.000001000.00000 156 D68 0.08148 0.07005 0.000001000.00000 157 D69 0.00830 0.01187 0.000001000.00000 158 D70 -0.18826 0.05639 0.000001000.00000 159 D71 -0.04303 0.04768 0.000001000.00000 160 D72 0.00277 0.00064 0.000001000.00000 161 D73 -0.19379 0.04516 0.000001000.00000 162 D74 -0.04856 0.03645 0.000001000.00000 163 D75 0.01759 -0.00500 0.000001000.00000 164 D76 -0.17897 0.03952 0.000001000.00000 165 D77 -0.03374 0.03080 0.000001000.00000 166 D78 -0.03063 0.04406 0.000001000.00000 167 D79 0.01555 -0.03950 0.000001000.00000 168 D80 -0.08828 0.00288 0.000001000.00000 169 D81 -0.04209 -0.08068 0.000001000.00000 170 D82 -0.02826 0.05349 0.000001000.00000 171 D83 0.01792 -0.03006 0.000001000.00000 172 D84 -0.22305 0.09078 0.000001000.00000 173 D85 -0.19615 0.08651 0.000001000.00000 174 D86 -0.02934 -0.00554 0.000001000.00000 175 D87 -0.00244 -0.00981 0.000001000.00000 176 D88 -0.04266 -0.08666 0.000001000.00000 177 D89 -0.01576 -0.09093 0.000001000.00000 178 D90 -0.03372 0.00318 0.000001000.00000 179 D91 0.12277 -0.02828 0.000001000.00000 180 D92 0.11709 -0.12640 0.000001000.00000 181 D93 -0.11618 0.02686 0.000001000.00000 182 D94 0.04031 -0.00460 0.000001000.00000 183 D95 0.03464 -0.10272 0.000001000.00000 184 D96 -0.14264 0.20031 0.000001000.00000 185 D97 0.01385 0.16885 0.000001000.00000 186 D98 0.00818 0.07073 0.000001000.00000 187 D99 0.03362 -0.06133 0.000001000.00000 188 D100 0.04738 -0.17498 0.000001000.00000 189 D101 0.00642 0.01479 0.000001000.00000 190 D102 -0.01459 0.01807 0.000001000.00000 191 D103 0.01894 -0.02029 0.000001000.00000 192 D104 -0.00535 -0.01015 0.000001000.00000 193 D105 0.14027 -0.02744 0.000001000.00000 194 D106 -0.03838 0.01333 0.000001000.00000 195 D107 -0.02687 0.06527 0.000001000.00000 196 D108 0.17073 -0.04063 0.000001000.00000 197 D109 -0.00791 0.00014 0.000001000.00000 198 D110 0.00360 0.05207 0.000001000.00000 199 D111 -0.06428 0.04159 0.000001000.00000 200 D112 -0.32853 0.21240 0.000001000.00000 201 D113 -0.07073 -0.02729 0.000001000.00000 202 D114 -0.33498 0.14352 0.000001000.00000 203 D115 -0.01907 0.05015 0.000001000.00000 204 D116 0.26832 -0.17865 0.000001000.00000 RFO step: Lambda0=6.700348394D-03 Lambda=-3.32574306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02695058 RMS(Int)= 0.00137047 Iteration 2 RMS(Cart)= 0.00106685 RMS(Int)= 0.00077733 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00077733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66198 -0.00287 0.00000 -0.02720 -0.02686 2.63512 R2 2.58332 0.00393 0.00000 0.02184 0.02206 2.60538 R3 2.07988 -0.00008 0.00000 0.00100 0.00100 2.08087 R4 2.79669 0.00185 0.00000 -0.00693 -0.00695 2.78974 R5 4.58733 0.00063 0.00000 0.18034 0.17857 4.76590 R6 2.07865 0.00132 0.00000 0.00091 0.00091 2.07956 R7 3.67437 0.00460 0.00000 0.08100 0.08205 3.75642 R8 2.89612 0.00057 0.00000 0.00086 0.00082 2.89695 R9 2.13099 -0.00003 0.00000 0.00112 0.00112 2.13211 R10 2.12239 0.00025 0.00000 0.00026 0.00026 2.12264 R11 2.96040 -0.00038 0.00000 -0.02080 -0.02317 2.93723 R12 2.10852 -0.00012 0.00000 0.00236 0.00236 2.11087 R13 2.18758 -0.00120 0.00000 -0.01292 -0.01448 2.17310 R14 2.73176 -0.00379 0.00000 -0.02404 -0.02413 2.70763 R15 3.33136 -0.00669 0.00000 0.05289 0.05232 3.38368 R16 2.10335 -0.00031 0.00000 -0.00218 -0.00218 2.10118 R17 3.02166 0.00433 0.00000 0.10500 0.10706 3.12872 R18 2.07746 -0.00009 0.00000 0.00120 0.00120 2.07867 R19 2.78711 -0.00008 0.00000 -0.00533 -0.00524 2.78187 R20 2.74563 -0.00007 0.00000 -0.02832 -0.02819 2.71744 R21 2.05864 0.00370 0.00000 -0.00399 -0.00317 2.05547 R22 2.68087 -0.00013 0.00000 0.00544 0.00547 2.68634 R23 2.30979 0.00001 0.00000 -0.00025 -0.00025 2.30955 R24 2.63396 0.00010 0.00000 -0.00128 -0.00133 2.63263 R25 2.81911 0.00032 0.00000 0.01065 0.01053 2.82964 R26 2.30806 -0.00022 0.00000 -0.00075 -0.00075 2.30731 R27 2.13048 0.00157 0.00000 -0.00345 -0.00252 2.12796 R28 3.12912 0.00050 0.00000 0.03357 0.03527 3.16439 A1 2.05428 0.00029 0.00000 0.00922 0.00879 2.06307 A2 2.09399 0.00022 0.00000 0.00578 0.00592 2.09992 A3 2.13396 -0.00053 0.00000 -0.01574 -0.01560 2.11836 A4 2.04563 0.00057 0.00000 0.02170 0.02063 2.06626 A5 1.74696 -0.00409 0.00000 -0.04926 -0.04928 1.69768 A6 2.05881 -0.00042 0.00000 0.00706 0.00529 2.06410 A7 2.20020 -0.00287 0.00000 -0.07631 -0.07680 2.12340 A8 1.63498 0.00036 0.00000 -0.02836 -0.02720 1.60779 A9 2.09496 0.00115 0.00000 0.00487 0.00433 2.09929 A10 1.41411 0.00070 0.00000 0.00919 0.00902 1.42313 A11 1.71433 0.00069 0.00000 -0.00081 -0.00141 1.71292 A12 1.48481 -0.00037 0.00000 -0.00909 -0.00855 1.47627 A13 1.96856 -0.00033 0.00000 0.00473 0.00382 1.97238 A14 1.85089 0.00041 0.00000 -0.00159 -0.00119 1.84970 A15 1.95210 0.00008 0.00000 -0.00164 -0.00151 1.95059 A16 1.92096 -0.00024 0.00000 -0.00673 -0.00644 1.91452 A17 1.91050 0.00033 0.00000 0.00459 0.00486 1.91536 A18 1.85665 -0.00026 0.00000 -0.00009 -0.00024 1.85641 A19 1.95136 0.00107 0.00000 0.01421 0.01431 1.96567 A20 1.92314 -0.00012 0.00000 -0.00525 -0.00510 1.91804 A21 1.81339 -0.00120 0.00000 -0.00098 -0.00013 1.81325 A22 1.89515 -0.00050 0.00000 -0.00476 -0.00477 1.89038 A23 1.98373 0.00030 0.00000 -0.00023 -0.00137 1.98236 A24 1.89546 0.00043 0.00000 -0.00338 -0.00337 1.89209 A25 1.92349 0.00037 0.00000 0.01187 0.01188 1.93538 A26 1.75184 0.00094 0.00000 -0.00234 -0.00104 1.75080 A27 1.99829 0.00028 0.00000 0.00653 0.00610 2.00439 A28 1.24410 0.00057 0.00000 0.01976 0.02016 1.26425 A29 1.94923 -0.00176 0.00000 -0.01386 -0.01416 1.93507 A30 1.98896 0.00013 0.00000 0.01067 0.01027 1.99923 A31 2.54835 0.00006 0.00000 -0.01414 -0.01517 2.53318 A32 1.83584 -0.00002 0.00000 -0.01740 -0.01797 1.81787 A33 1.64460 -0.00092 0.00000 -0.02204 -0.02219 1.62242 A34 2.05600 0.00069 0.00000 0.01029 0.00944 2.06544 A35 2.13963 -0.00053 0.00000 -0.01385 -0.01349 2.12615 A36 2.08694 -0.00019 0.00000 0.00297 0.00331 2.09025 A37 2.76499 0.00009 0.00000 0.00054 0.00079 2.76579 A38 1.67122 0.00034 0.00000 -0.00335 -0.00356 1.66766 A39 0.89729 0.00241 0.00000 -0.04082 -0.04035 0.85695 A40 1.81508 0.00044 0.00000 0.00975 0.00931 1.82439 A41 1.92186 -0.00133 0.00000 0.04069 0.04035 1.96220 A42 2.05938 0.00110 0.00000 0.01891 0.01706 2.07644 A43 1.93001 -0.00036 0.00000 -0.00457 -0.00448 1.92553 A44 2.35273 0.00026 0.00000 0.00588 0.00577 2.35850 A45 2.00035 0.00012 0.00000 -0.00109 -0.00120 1.99915 A46 1.88944 0.00006 0.00000 -0.00476 -0.00477 1.88467 A47 1.87763 -0.00002 0.00000 -0.00131 -0.00152 1.87611 A48 2.05243 0.00004 0.00000 0.00358 0.00366 2.05610 A49 2.34896 -0.00004 0.00000 -0.00245 -0.00234 2.34663 A50 2.07274 0.00070 0.00000 -0.00108 -0.00202 2.07073 A51 2.31853 -0.00104 0.00000 -0.00433 -0.00559 2.31294 A52 1.09464 0.00442 0.00000 0.03088 0.03195 1.12659 A53 1.87851 -0.00070 0.00000 -0.00480 -0.00465 1.87386 A54 2.08348 0.00089 0.00000 0.02022 0.01964 2.10312 A55 1.78385 -0.00005 0.00000 0.00317 0.00276 1.78661 A56 1.39281 0.00202 0.00000 0.04045 0.04191 1.43471 A57 1.79101 -0.00361 0.00000 0.06836 0.06725 1.85825 A58 1.36972 -0.00570 0.00000 -0.01445 -0.01600 1.35372 A59 1.56156 -0.00193 0.00000 -0.05744 -0.05878 1.50278 A60 2.58472 -0.00512 0.00000 -0.05134 -0.05330 2.53142 D1 0.74319 -0.00252 0.00000 -0.06178 -0.06236 0.68083 D2 -0.99313 -0.00084 0.00000 -0.00765 -0.00839 -1.00152 D3 -2.82590 0.00093 0.00000 0.02041 0.02077 -2.80513 D4 -0.98556 -0.00214 0.00000 -0.04376 -0.04163 -1.02720 D5 -2.44431 -0.00301 0.00000 -0.07981 -0.08065 -2.52496 D6 2.10256 -0.00133 0.00000 -0.02569 -0.02668 2.07588 D7 0.26979 0.00044 0.00000 0.00238 0.00248 0.27227 D8 2.11012 -0.00263 0.00000 -0.06180 -0.05992 2.05020 D9 0.05087 0.00077 0.00000 0.00887 0.00878 0.05965 D10 -3.12862 -0.00011 0.00000 -0.00938 -0.00920 -3.13782 D11 -3.04370 0.00125 0.00000 0.02672 0.02666 -3.01704 D12 0.05999 0.00037 0.00000 0.00847 0.00868 0.06868 D13 -0.64328 0.00226 0.00000 0.06472 0.06515 -0.57813 D14 1.46044 0.00205 0.00000 0.05814 0.05867 1.51910 D15 -2.80587 0.00202 0.00000 0.05628 0.05693 -2.74894 D16 1.16011 -0.00209 0.00000 -0.00277 -0.00275 1.15736 D17 -3.01936 -0.00230 0.00000 -0.00935 -0.00924 -3.02860 D18 -1.00248 -0.00234 0.00000 -0.01121 -0.01098 -1.01346 D19 2.93505 -0.00085 0.00000 -0.01994 -0.02007 2.91498 D20 -1.24442 -0.00106 0.00000 -0.02651 -0.02655 -1.27097 D21 0.77246 -0.00109 0.00000 -0.02837 -0.02829 0.74417 D22 1.55720 -0.00054 0.00000 -0.01350 -0.01435 1.54285 D23 -2.62227 -0.00075 0.00000 -0.02007 -0.02084 -2.64311 D24 -0.60539 -0.00078 0.00000 -0.02194 -0.02258 -0.62797 D25 -2.54866 0.00779 0.00000 0.06759 0.06876 -2.47990 D26 1.00631 0.00214 0.00000 0.02180 0.02336 1.02966 D27 3.12763 0.00241 0.00000 0.06510 0.06683 -3.08873 D28 1.66674 0.00781 0.00000 0.06034 0.06014 1.72688 D29 -1.06148 0.00216 0.00000 0.01455 0.01473 -1.04674 D30 1.05985 0.00243 0.00000 0.05784 0.05820 1.11805 D31 -0.44626 0.00644 0.00000 0.06137 0.06132 -0.38494 D32 3.10871 0.00079 0.00000 0.01558 0.01592 3.12463 D33 -1.05315 0.00106 0.00000 0.05887 0.05939 -0.99376 D34 -0.01700 0.00296 0.00000 0.08008 0.07862 0.06162 D35 -2.06303 0.00229 0.00000 0.06116 0.06117 -2.00186 D36 2.09994 0.00115 0.00000 0.05579 0.05650 2.15644 D37 -0.14555 -0.00043 0.00000 -0.02250 -0.02254 -0.16809 D38 1.96371 -0.00043 0.00000 -0.02265 -0.02256 1.94114 D39 -2.29185 -0.00062 0.00000 -0.02948 -0.02884 -2.32069 D40 -2.20867 -0.00058 0.00000 -0.01900 -0.01915 -2.22783 D41 -0.09942 -0.00058 0.00000 -0.01915 -0.01917 -0.11859 D42 1.92822 -0.00078 0.00000 -0.02598 -0.02545 1.90276 D43 2.03980 -0.00032 0.00000 -0.01769 -0.01797 2.02183 D44 -2.13412 -0.00032 0.00000 -0.01784 -0.01799 -2.15211 D45 -0.10649 -0.00052 0.00000 -0.02467 -0.02427 -0.13076 D46 0.84746 -0.00113 0.00000 -0.02650 -0.02622 0.82124 D47 -1.20993 0.00025 0.00000 -0.01428 -0.01430 -1.22423 D48 3.11694 -0.00036 0.00000 0.00478 0.00489 3.12184 D49 -1.66431 -0.00126 0.00000 -0.01373 -0.01325 -1.67757 D50 -1.27798 -0.00132 0.00000 -0.02582 -0.02577 -1.30375 D51 2.94781 0.00006 0.00000 -0.01361 -0.01385 2.93396 D52 0.99150 -0.00056 0.00000 0.00546 0.00534 0.99684 D53 2.49342 -0.00145 0.00000 -0.01305 -0.01280 2.48062 D54 2.89372 -0.00171 0.00000 -0.01798 -0.01723 2.87649 D55 0.83632 -0.00033 0.00000 -0.00576 -0.00531 0.83101 D56 -1.11999 -0.00095 0.00000 0.01331 0.01388 -1.10611 D57 0.38194 -0.00184 0.00000 -0.00520 -0.00427 0.37767 D58 1.77121 0.00197 0.00000 0.01280 0.01195 1.78317 D59 -0.35368 0.00129 0.00000 -0.00387 -0.00479 -0.35848 D60 -2.46499 0.00142 0.00000 0.00475 0.00453 -2.46046 D61 -0.83294 0.00106 0.00000 0.03601 0.03601 -0.79692 D62 2.34537 0.00192 0.00000 0.05407 0.05399 2.39936 D63 1.09846 0.00144 0.00000 0.03235 0.03364 1.13209 D64 -2.00642 0.00230 0.00000 0.05041 0.05161 -1.95481 D65 -3.10739 0.00023 0.00000 0.00712 0.00723 -3.10016 D66 0.07092 0.00108 0.00000 0.02518 0.02521 0.09612 D67 0.67203 0.00266 0.00000 0.08528 0.08463 0.75666 D68 -2.43285 0.00351 0.00000 0.10334 0.10261 -2.33024 D69 1.19934 0.00105 0.00000 0.01363 0.01417 1.21351 D70 -2.14168 -0.00663 0.00000 -0.06221 -0.06183 -2.20351 D71 -0.72532 -0.00151 0.00000 -0.02304 -0.02232 -0.74764 D72 -0.83899 0.00083 0.00000 0.00686 0.00681 -0.83219 D73 2.10317 -0.00685 0.00000 -0.06898 -0.06920 2.03398 D74 -2.76365 -0.00173 0.00000 -0.02981 -0.02969 -2.79334 D75 -3.00506 0.00173 0.00000 0.01356 0.01405 -2.99102 D76 -0.06290 -0.00595 0.00000 -0.06228 -0.06196 -0.12485 D77 1.35347 -0.00083 0.00000 -0.02311 -0.02245 1.33102 D78 2.38152 -0.00128 0.00000 -0.01875 -0.01762 2.36391 D79 -0.24101 0.00133 0.00000 0.00712 0.00622 -0.23478 D80 0.66031 -0.00276 0.00000 -0.07033 -0.06848 0.59183 D81 -1.96222 -0.00015 0.00000 -0.04445 -0.04464 -2.00686 D82 -1.90414 -0.00071 0.00000 -0.00581 -0.00547 -1.90961 D83 1.75651 0.00189 0.00000 0.02006 0.01837 1.77488 D84 -2.79734 -0.00739 0.00000 -0.07018 -0.07009 -2.86742 D85 0.32814 -0.00569 0.00000 -0.05159 -0.05137 0.27677 D86 -0.08029 -0.00160 0.00000 -0.02425 -0.02440 -0.10469 D87 3.04519 0.00010 0.00000 -0.00566 -0.00569 3.03950 D88 -2.30267 -0.00243 0.00000 -0.07777 -0.07813 -2.38081 D89 0.82281 -0.00074 0.00000 -0.05918 -0.05942 0.76339 D90 -0.10738 -0.00178 0.00000 -0.01565 -0.01576 -0.12313 D91 -3.09596 0.00420 0.00000 0.04260 0.04281 -3.05314 D92 1.16807 0.00425 0.00000 0.02959 0.03046 1.19853 D93 -3.09612 -0.00378 0.00000 -0.03156 -0.03179 -3.12791 D94 0.19848 0.00219 0.00000 0.02669 0.02678 0.22526 D95 -1.82068 0.00225 0.00000 0.01367 0.01443 -1.80625 D96 -0.96215 -0.00446 0.00000 0.04077 0.04100 -0.92115 D97 2.33246 0.00151 0.00000 0.09902 0.09957 2.43203 D98 0.31330 0.00157 0.00000 0.08601 0.08721 0.40051 D99 -2.91633 0.00161 0.00000 0.00393 0.00381 -2.91252 D100 1.28812 0.00132 0.00000 -0.05571 -0.05718 1.23094 D101 -0.07877 0.00025 0.00000 0.01064 0.01059 -0.06818 D102 3.07540 -0.00108 0.00000 -0.00394 -0.00400 3.07140 D103 0.20258 0.00119 0.00000 0.00558 0.00546 0.20805 D104 -3.02272 0.00092 0.00000 0.00365 0.00342 -3.01930 D105 3.06896 0.00481 0.00000 0.04808 0.04823 3.11719 D106 -0.25588 -0.00212 0.00000 -0.02129 -0.02128 -0.27716 D107 1.95262 -0.00146 0.00000 0.00160 0.00081 1.95343 D108 0.03160 0.00515 0.00000 0.05003 0.05033 0.08192 D109 2.98994 -0.00178 0.00000 -0.01934 -0.01918 2.97076 D110 -1.08474 -0.00113 0.00000 0.00355 0.00291 -1.08183 D111 -1.90807 -0.00237 0.00000 -0.00448 -0.00517 -1.91325 D112 -0.68974 -0.01238 0.00000 -0.10698 -0.10485 -0.79460 D113 2.30664 -0.00193 0.00000 -0.01193 -0.01242 2.29422 D114 -2.75821 -0.01194 0.00000 -0.11443 -0.11210 -2.87031 D115 0.31606 -0.00169 0.00000 -0.01003 -0.00867 0.30739 D116 -0.85114 0.00961 0.00000 0.08392 0.08174 -0.76940 Item Value Threshold Converged? Maximum Force 0.012377 0.000450 NO RMS Force 0.002643 0.000300 NO Maximum Displacement 0.109934 0.001800 NO RMS Displacement 0.027215 0.001200 NO Predicted change in Energy=-1.444248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820906 -0.682617 1.204785 2 6 0 1.527635 -1.422770 0.257587 3 6 0 2.725188 -0.815913 -0.356377 4 6 0 2.610341 0.704129 -0.518751 5 6 0 1.177750 1.230367 -0.224379 6 6 0 0.667986 0.671001 0.992261 7 6 0 0.095926 -0.840660 -1.735368 8 6 0 -0.625634 -1.028325 -3.004705 9 8 0 -0.963558 0.230827 -3.571404 10 6 0 -0.569617 1.224331 -2.677784 11 6 0 0.299529 0.579843 -1.642712 12 1 0 0.348936 -1.185005 2.063496 13 1 0 1.386330 -2.513934 0.237644 14 1 0 3.585056 -1.060893 0.331798 15 1 0 2.968846 -1.285983 -1.347015 16 1 0 3.321361 1.215302 0.174717 17 1 0 2.957069 0.893405 -1.598726 18 1 0 1.057647 2.332270 -0.312103 19 1 0 0.124722 1.311817 1.702319 20 1 0 0.953907 -1.502944 -1.643939 21 8 0 -0.990121 -1.993890 -3.659310 22 8 0 -0.892936 2.375100 -2.926735 23 1 0 1.308924 1.028061 -1.862374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394445 0.000000 3 C 2.466026 1.476266 0.000000 4 C 2.845298 2.509712 1.532998 0.000000 5 C 2.414405 2.719163 2.568900 1.554316 0.000000 6 C 1.378706 2.379626 2.874337 2.461097 1.432816 7 C 3.032338 2.522006 2.969047 3.191991 2.782550 8 C 4.464505 3.928703 4.276303 4.433159 4.010499 9 O 5.179834 4.858148 5.003889 4.723924 4.097177 10 C 4.543605 4.474597 4.517439 3.878680 3.012063 11 C 3.158145 3.021563 3.080034 2.572661 1.790565 12 H 1.101151 2.169601 3.411537 3.918007 3.428604 13 H 2.146810 1.100457 2.242471 3.525091 3.778461 14 H 2.923307 2.090321 1.128262 2.188334 3.369618 15 H 3.389599 2.161145 1.123253 2.185198 3.286389 16 H 3.303848 3.191198 2.182503 1.117025 2.180498 17 H 3.860921 3.294518 2.125786 1.149953 2.273400 18 H 3.383273 3.826978 3.562823 2.259293 1.111895 19 H 2.170248 3.396083 3.940544 3.388324 2.197195 20 H 2.967466 1.987812 2.295052 2.980100 3.088082 21 O 5.353380 4.691200 5.108866 5.486870 5.185967 22 O 5.418150 5.515695 5.466271 4.567655 3.591780 23 H 3.545708 3.247867 2.770211 1.898404 1.655646 6 7 8 9 10 6 C 0.000000 7 C 3.170541 0.000000 8 C 4.531766 1.472103 0.000000 9 O 4.866491 2.375209 1.421550 0.000000 10 C 3.912425 2.365435 2.276945 1.393126 0.000000 11 C 2.662171 1.438008 2.301555 2.331749 1.497382 12 H 2.166586 3.822820 5.163429 5.956452 5.397071 13 H 3.351011 2.890980 4.094858 5.250194 5.128360 14 H 3.456149 4.061491 5.372451 6.131347 5.616150 15 H 3.820465 2.933053 3.966687 4.765754 4.537988 16 H 2.829318 4.275375 5.542685 5.776084 4.824577 17 H 3.464474 3.348401 4.301812 4.438669 3.702889 18 H 2.147794 3.608057 4.623542 4.373143 3.077655 19 H 1.099983 4.056066 5.309932 5.492272 4.435658 20 H 3.428898 1.087709 2.138200 3.224555 3.290591 21 O 5.611423 2.492186 1.222159 2.226611 3.390747 22 O 4.549612 3.569078 3.414797 2.240200 1.220975 23 H 2.947412 2.231504 3.045679 2.953056 2.057263 11 12 13 14 15 11 C 0.000000 12 H 4.105254 0.000000 13 H 3.779991 2.485151 0.000000 14 H 4.169580 3.672418 2.637156 0.000000 15 H 3.270167 4.301826 2.554088 1.802442 0.000000 16 H 3.583061 4.261956 4.201846 2.296796 2.948959 17 H 2.676336 4.953182 4.177252 2.817902 2.193907 18 H 2.327287 4.303135 4.888349 4.279715 4.220839 19 H 3.428641 2.532754 4.286409 4.413841 4.912844 20 H 2.183166 3.769900 2.179322 3.319924 2.048222 21 O 3.514821 5.932779 4.593932 6.142612 4.639101 22 O 2.508712 6.254519 6.253879 6.517400 5.550892 23 H 1.126067 4.607786 4.118470 3.789314 2.894086 16 17 18 19 20 16 H 0.000000 17 H 1.838865 0.000000 18 H 2.570800 2.708050 0.000000 19 H 3.544204 4.369686 2.443270 0.000000 20 H 4.037476 3.123651 4.061209 4.450603 0.000000 21 O 6.602087 5.306862 5.840617 6.396689 2.842884 22 O 5.359518 4.333770 3.262347 4.857400 4.482814 23 H 2.869617 1.674522 2.041431 3.766946 2.565100 21 22 23 21 O 0.000000 22 O 4.431048 0.000000 23 H 4.200806 2.792054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322903 -0.470712 -1.287266 2 6 0 -2.004724 -1.317439 -0.225997 3 6 0 -2.165905 -0.808706 1.150437 4 6 0 -1.881471 0.692805 1.271461 5 6 0 -1.260241 1.289868 -0.022172 6 6 0 -1.985034 0.861774 -1.181643 7 6 0 0.478136 -0.875661 -0.198566 8 6 0 1.917593 -1.156174 -0.070658 9 8 0 2.645258 0.055614 0.080592 10 6 0 1.746664 1.114044 -0.033664 11 6 0 0.365010 0.540026 0.027046 12 1 0 -2.775493 -0.876315 -2.205516 13 1 0 -1.968214 -2.400668 -0.416487 14 1 0 -3.237678 -1.016806 1.434993 15 1 0 -1.528632 -1.375711 1.881249 16 1 0 -2.828513 1.242531 1.492045 17 1 0 -1.194114 0.770434 2.190104 18 1 0 -1.057050 2.382289 0.018314 19 1 0 -2.210885 1.582506 -1.981331 20 1 0 -0.131121 -1.554022 0.394514 21 8 0 2.606429 -2.165714 -0.067705 22 8 0 2.201493 2.246789 -0.061959 23 1 0 -0.016485 0.933296 1.010829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3132789 0.6348516 0.5112411 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 453.9823989180 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000007 0.003894 0.003520 Ang= -0.60 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) = 0.804566820412E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964010 -0.009248817 -0.001883510 2 6 -0.003261562 -0.004787724 0.025989495 3 6 -0.001360084 0.006447104 -0.001227958 4 6 0.000174461 -0.006467189 -0.000691899 5 6 -0.002048952 -0.007936286 0.016296322 6 6 -0.002183905 0.010571545 -0.003003298 7 6 0.034962549 0.027608953 -0.030729591 8 6 -0.027600078 -0.011000828 0.015338729 9 8 -0.003177961 -0.000566532 0.001815798 10 6 -0.013779472 0.002734968 0.012335354 11 6 0.033245723 0.005963509 0.014685281 12 1 -0.004072916 -0.000273722 -0.002588572 13 1 0.003030655 -0.001303225 -0.003413314 14 1 0.000616730 0.000727893 -0.000714612 15 1 -0.000107907 -0.000650372 0.000189816 16 1 -0.000884490 0.001643243 -0.000297251 17 1 -0.001633653 0.007208634 0.015814681 18 1 0.002062857 0.000011353 -0.001264887 19 1 -0.004440842 -0.001421605 -0.002289868 20 1 -0.007185026 -0.011736566 -0.002094942 21 8 0.003442234 0.000291041 -0.001586128 22 8 0.000546773 -0.000131805 -0.000472678 23 1 -0.004381124 -0.007683572 -0.050206968 ------------------------------------------------------------------- Cartesian Forces: Max 0.050206968 RMS 0.012224297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010068007 RMS 0.002393390 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 --- -0.02758 -0.00185 0.00086 0.00159 0.00515 Eigenvalues --- 0.00580 0.00720 0.00958 0.01047 0.01302 Eigenvalues --- 0.01416 0.01506 0.01787 0.01855 0.02015 Eigenvalues --- 0.02283 0.02499 0.02806 0.02890 0.03154 Eigenvalues --- 0.03283 0.03307 0.03420 0.03665 0.03956 Eigenvalues --- 0.04220 0.04819 0.05131 0.05252 0.06773 Eigenvalues --- 0.07331 0.07807 0.08640 0.09971 0.10211 Eigenvalues --- 0.11231 0.13201 0.15238 0.15671 0.17607 Eigenvalues --- 0.20461 0.24814 0.25660 0.26403 0.28173 Eigenvalues --- 0.29132 0.30922 0.31874 0.32211 0.32355 Eigenvalues --- 0.32729 0.33835 0.35103 0.35538 0.35705 Eigenvalues --- 0.37497 0.37941 0.38215 0.42115 0.52865 Eigenvalues --- 0.63642 1.16261 1.171611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 D112 1 0.44760 0.35729 0.22571 0.19831 0.18506 D97 D100 A58 D116 A39 1 0.17760 -0.17720 0.17344 -0.14642 -0.14533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00501 -0.03578 -0.00466 -0.02758 2 R2 0.00700 0.03271 0.01914 -0.00185 3 R3 0.00051 0.00251 0.01214 0.00086 4 R4 -0.01843 -0.01768 0.00683 0.00159 5 R5 -0.07415 0.44760 -0.00809 0.00515 6 R6 -0.00120 -0.00544 0.01549 0.00580 7 R7 0.13996 0.13055 0.00503 0.00720 8 R8 -0.00662 -0.00073 -0.00524 0.00958 9 R9 0.00061 0.00320 -0.00117 0.01047 10 R10 0.00027 -0.00067 -0.00169 0.01302 11 R11 0.01724 -0.01235 0.00729 0.01416 12 R12 -0.00015 0.00375 -0.00407 0.01506 13 R13 0.01309 0.00679 0.00068 0.01787 14 R14 -0.01192 -0.04059 0.00176 0.01855 15 R15 -0.14188 0.35729 -0.00579 0.02015 16 R16 -0.00042 -0.00726 -0.00165 0.02283 17 R17 0.13871 0.04592 -0.00123 0.02499 18 R18 0.00043 0.00260 -0.00282 0.02806 19 R19 -0.00395 -0.00587 0.00537 0.02890 20 R20 0.00734 -0.06139 0.00340 0.03154 21 R21 -0.01340 -0.03349 0.00146 0.03283 22 R22 -0.00431 0.00960 0.00016 0.03307 23 R23 0.00016 -0.00010 -0.00193 0.03420 24 R24 -0.00013 0.00094 0.00139 0.03665 25 R25 -0.00344 0.00099 -0.00069 0.03956 26 R26 0.00008 0.00036 -0.00033 0.04220 27 R27 -0.00267 -0.02839 -0.00050 0.04819 28 R28 0.15322 0.01802 0.00078 0.05131 29 A1 0.00849 0.01328 -0.00036 0.05252 30 A2 -0.00230 0.00398 -0.00060 0.06773 31 A3 -0.00626 -0.01821 -0.00050 0.07331 32 A4 0.01245 0.03211 0.00070 0.07807 33 A5 -0.06403 -0.01822 0.00043 0.08640 34 A6 -0.01558 0.00727 0.00050 0.09971 35 A7 -0.04444 -0.10094 -0.00009 0.10211 36 A8 0.04051 -0.06191 -0.00005 0.11231 37 A9 0.01003 0.00090 0.00045 0.13201 38 A10 0.04154 0.00559 -0.00051 0.15238 39 A11 0.00398 -0.03508 0.00027 0.15671 40 A12 -0.01305 -0.02068 0.00047 0.17607 41 A13 -0.00810 0.01331 -0.00060 0.20461 42 A14 0.00170 -0.01187 0.00283 0.24814 43 A15 0.00376 0.00305 -0.00050 0.25660 44 A16 -0.00136 -0.01042 -0.00081 0.26403 45 A17 0.00644 0.00250 -0.00055 0.28173 46 A18 -0.00247 0.00186 -0.00115 0.29132 47 A19 0.00964 0.00728 0.00275 0.30922 48 A20 -0.00182 -0.00408 0.00149 0.31874 49 A21 -0.00940 0.02086 -0.00112 0.32211 50 A22 -0.00426 -0.00564 -0.00176 0.32355 51 A23 0.00602 -0.00449 0.00039 0.32729 52 A24 -0.00058 -0.01415 0.00158 0.33835 53 A25 0.00337 0.02885 0.00005 0.35103 54 A26 0.02973 -0.03478 -0.00065 0.35538 55 A27 -0.00431 0.01188 0.00159 0.35705 56 A28 0.03827 -0.00223 -0.00170 0.37497 57 A29 -0.03399 -0.00596 -0.00186 0.37941 58 A30 0.00412 0.02852 0.00003 0.38215 59 A31 -0.00748 -0.06588 -0.00093 0.42115 60 A32 0.00134 -0.04397 0.00056 0.52865 61 A33 -0.02218 -0.00253 0.00381 0.63642 62 A34 -0.01021 0.00910 0.00018 1.16261 63 A35 0.00418 -0.01472 -0.00012 1.17161 64 A36 0.00604 0.00509 0.000001000.00000 65 A37 0.03674 0.01630 0.000001000.00000 66 A38 0.00017 -0.03407 0.000001000.00000 67 A39 0.10333 -0.14533 0.000001000.00000 68 A40 -0.00784 0.00950 0.000001000.00000 69 A41 -0.03454 0.12857 0.000001000.00000 70 A42 0.03390 -0.00632 0.000001000.00000 71 A43 0.00231 -0.00263 0.000001000.00000 72 A44 -0.00014 0.00355 0.000001000.00000 73 A45 -0.00223 -0.00091 0.000001000.00000 74 A46 0.00117 -0.01259 0.000001000.00000 75 A47 -0.00626 -0.00129 0.000001000.00000 76 A48 0.00120 0.00421 0.000001000.00000 77 A49 0.00244 -0.00174 0.000001000.00000 78 A50 0.01027 0.00067 0.000001000.00000 79 A51 -0.04713 -0.00512 0.000001000.00000 80 A52 0.12091 -0.11065 0.000001000.00000 81 A53 -0.00049 0.00973 0.000001000.00000 82 A54 0.00666 0.01743 0.000001000.00000 83 A55 -0.00176 0.06713 0.000001000.00000 84 A56 0.03202 -0.00069 0.000001000.00000 85 A57 -0.12410 0.22571 0.000001000.00000 86 A58 -0.13022 0.17344 0.000001000.00000 87 A59 -0.07206 -0.02405 0.000001000.00000 88 A60 -0.12512 0.12383 0.000001000.00000 89 D1 -0.01213 -0.08928 0.000001000.00000 90 D2 -0.02542 -0.01384 0.000001000.00000 91 D3 0.01128 0.03574 0.000001000.00000 92 D4 -0.04817 -0.05546 0.000001000.00000 93 D5 -0.01375 -0.10643 0.000001000.00000 94 D6 -0.02704 -0.03100 0.000001000.00000 95 D7 0.00967 0.01859 0.000001000.00000 96 D8 -0.04979 -0.07261 0.000001000.00000 97 D9 0.00595 0.00078 0.000001000.00000 98 D10 0.00651 -0.01011 0.000001000.00000 99 D11 0.00743 0.01725 0.000001000.00000 100 D12 0.00798 0.00636 0.000001000.00000 101 D13 0.01684 0.10200 0.000001000.00000 102 D14 0.01160 0.08906 0.000001000.00000 103 D15 0.01156 0.08596 0.000001000.00000 104 D16 -0.03238 0.05096 0.000001000.00000 105 D17 -0.03761 0.03802 0.000001000.00000 106 D18 -0.03765 0.03492 0.000001000.00000 107 D19 -0.00189 -0.02709 0.000001000.00000 108 D20 -0.00712 -0.04003 0.000001000.00000 109 D21 -0.00716 -0.04313 0.000001000.00000 110 D22 -0.00966 -0.00575 0.000001000.00000 111 D23 -0.01489 -0.01869 0.000001000.00000 112 D24 -0.01494 -0.02179 0.000001000.00000 113 D25 0.24173 -0.06114 0.000001000.00000 114 D26 0.04682 0.00590 0.000001000.00000 115 D27 0.04590 0.09839 0.000001000.00000 116 D28 0.22960 -0.08136 0.000001000.00000 117 D29 0.03469 -0.01432 0.000001000.00000 118 D30 0.03377 0.07817 0.000001000.00000 119 D31 0.21120 -0.06603 0.000001000.00000 120 D32 0.01630 0.00100 0.000001000.00000 121 D33 0.01537 0.09350 0.000001000.00000 122 D34 0.05233 0.11103 0.000001000.00000 123 D35 0.01902 0.08586 0.000001000.00000 124 D36 0.01408 0.08123 0.000001000.00000 125 D37 -0.00480 -0.03396 0.000001000.00000 126 D38 -0.00504 -0.03913 0.000001000.00000 127 D39 -0.01144 -0.04642 0.000001000.00000 128 D40 -0.00091 -0.02045 0.000001000.00000 129 D41 -0.00115 -0.02562 0.000001000.00000 130 D42 -0.00755 -0.03291 0.000001000.00000 131 D43 -0.00087 -0.01811 0.000001000.00000 132 D44 -0.00111 -0.02328 0.000001000.00000 133 D45 -0.00751 -0.03057 0.000001000.00000 134 D46 -0.00148 -0.04146 0.000001000.00000 135 D47 0.02048 -0.02804 0.000001000.00000 136 D48 0.00371 0.03836 0.000001000.00000 137 D49 -0.00161 0.03007 0.000001000.00000 138 D50 -0.00247 -0.03710 0.000001000.00000 139 D51 0.01950 -0.02368 0.000001000.00000 140 D52 0.00272 0.04271 0.000001000.00000 141 D53 -0.00259 0.03443 0.000001000.00000 142 D54 -0.00260 -0.01236 0.000001000.00000 143 D55 0.01937 0.00106 0.000001000.00000 144 D56 0.00259 0.06745 0.000001000.00000 145 D57 -0.00272 0.05917 0.000001000.00000 146 D58 0.01017 -0.03848 0.000001000.00000 147 D59 0.00120 -0.05902 0.000001000.00000 148 D60 0.00314 -0.03906 0.000001000.00000 149 D61 0.01177 0.06338 0.000001000.00000 150 D62 0.01127 0.07471 0.000001000.00000 151 D63 0.03069 0.03412 0.000001000.00000 152 D64 0.03020 0.04544 0.000001000.00000 153 D65 0.01092 -0.00765 0.000001000.00000 154 D66 0.01042 0.00368 0.000001000.00000 155 D67 0.08225 0.07712 0.000001000.00000 156 D68 0.08176 0.08844 0.000001000.00000 157 D69 0.01042 0.01304 0.000001000.00000 158 D70 -0.18541 0.04248 0.000001000.00000 159 D71 -0.04218 0.03644 0.000001000.00000 160 D72 0.00465 0.00063 0.000001000.00000 161 D73 -0.19117 0.03007 0.000001000.00000 162 D74 -0.04794 0.02402 0.000001000.00000 163 D75 0.01778 -0.00291 0.000001000.00000 164 D76 -0.17804 0.02653 0.000001000.00000 165 D77 -0.03481 0.02048 0.000001000.00000 166 D78 -0.02754 0.03177 0.000001000.00000 167 D79 0.01123 -0.03592 0.000001000.00000 168 D80 -0.08726 -0.01757 0.000001000.00000 169 D81 -0.04849 -0.08527 0.000001000.00000 170 D82 -0.02836 0.04531 0.000001000.00000 171 D83 0.01041 -0.02239 0.000001000.00000 172 D84 -0.23298 0.06402 0.000001000.00000 173 D85 -0.20273 0.06106 0.000001000.00000 174 D86 -0.03090 -0.00750 0.000001000.00000 175 D87 -0.00065 -0.01046 0.000001000.00000 176 D88 -0.04456 -0.09557 0.000001000.00000 177 D89 -0.01431 -0.09853 0.000001000.00000 178 D90 -0.03513 0.00155 0.000001000.00000 179 D91 0.12295 -0.01916 0.000001000.00000 180 D92 0.12142 -0.12726 0.000001000.00000 181 D93 -0.11783 0.02014 0.000001000.00000 182 D94 0.04025 -0.00057 0.000001000.00000 183 D95 0.03871 -0.10867 0.000001000.00000 184 D96 -0.14682 0.19831 0.000001000.00000 185 D97 0.01127 0.17760 0.000001000.00000 186 D98 0.00973 0.06950 0.000001000.00000 187 D99 0.04046 -0.05062 0.000001000.00000 188 D100 0.05480 -0.17720 0.000001000.00000 189 D101 0.00874 0.01318 0.000001000.00000 190 D102 -0.01472 0.01549 0.000001000.00000 191 D103 0.01677 -0.01656 0.000001000.00000 192 D104 -0.00875 -0.00521 0.000001000.00000 193 D105 0.14077 -0.01765 0.000001000.00000 194 D106 -0.03670 0.00856 0.000001000.00000 195 D107 -0.03016 0.07199 0.000001000.00000 196 D108 0.17265 -0.03217 0.000001000.00000 197 D109 -0.00482 -0.00595 0.000001000.00000 198 D110 0.00171 0.05747 0.000001000.00000 199 D111 -0.06543 0.05477 0.000001000.00000 200 D112 -0.31167 0.18506 0.000001000.00000 201 D113 -0.06723 -0.02119 0.000001000.00000 202 D114 -0.31347 0.10910 0.000001000.00000 203 D115 -0.01251 0.04515 0.000001000.00000 204 D116 0.25378 -0.14642 0.000001000.00000 RFO step: Lambda0=7.675637492D-04 Lambda=-3.14289868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03513163 RMS(Int)= 0.00258947 Iteration 2 RMS(Cart)= 0.00212003 RMS(Int)= 0.00134913 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00134910 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 -0.00287 0.00000 -0.02239 -0.02249 2.61262 R2 2.60538 0.00454 0.00000 0.02374 0.02363 2.62900 R3 2.08087 -0.00015 0.00000 0.00036 0.00036 2.08123 R4 2.78974 0.00230 0.00000 0.00202 0.00297 2.79271 R5 4.76590 0.00328 0.00000 0.08763 0.08714 4.85304 R6 2.07956 0.00096 0.00000 0.00201 0.00201 2.08158 R7 3.75642 0.00457 0.00000 0.07131 0.07221 3.82863 R8 2.89695 0.00050 0.00000 0.00007 0.00010 2.89705 R9 2.13211 -0.00012 0.00000 -0.00050 -0.00050 2.13161 R10 2.12264 0.00008 0.00000 -0.00014 -0.00014 2.12250 R11 2.93723 0.00009 0.00000 -0.03321 -0.03850 2.89873 R12 2.11087 0.00000 0.00000 0.00333 0.00333 2.11420 R13 2.17310 -0.00137 0.00000 -0.02278 -0.02529 2.14780 R14 2.70763 -0.00356 0.00000 -0.02725 -0.02724 2.68039 R15 3.38368 -0.00264 0.00000 0.07433 0.07246 3.45613 R16 2.10118 -0.00011 0.00000 -0.00405 -0.00405 2.09713 R17 3.12872 0.00625 0.00000 0.15367 0.15677 3.28548 R18 2.07867 -0.00011 0.00000 0.00097 0.00097 2.07964 R19 2.78187 0.00086 0.00000 0.00016 0.00048 2.78235 R20 2.71744 0.00015 0.00000 -0.02694 -0.02724 2.69020 R21 2.05547 0.00328 0.00000 0.00711 0.00745 2.06292 R22 2.68634 0.00010 0.00000 0.00169 0.00190 2.68824 R23 2.30955 -0.00041 0.00000 -0.00168 -0.00168 2.30787 R24 2.63263 0.00093 0.00000 0.00346 0.00317 2.63579 R25 2.82964 0.00062 0.00000 0.00996 0.00992 2.83956 R26 2.30731 -0.00017 0.00000 -0.00161 -0.00161 2.30570 R27 2.12796 0.00220 0.00000 -0.00790 -0.00648 2.12148 R28 3.16439 0.00150 0.00000 0.06140 0.06456 3.22895 A1 2.06307 0.00038 0.00000 0.00970 0.00864 2.07171 A2 2.09992 0.00013 0.00000 0.00574 0.00617 2.10609 A3 2.11836 -0.00054 0.00000 -0.01638 -0.01588 2.10247 A4 2.06626 0.00049 0.00000 0.01335 0.01256 2.07882 A5 1.69768 -0.00370 0.00000 -0.05517 -0.05536 1.64233 A6 2.06410 -0.00038 0.00000 0.00533 0.00490 2.06899 A7 2.12340 -0.00309 0.00000 -0.06470 -0.06501 2.05840 A8 1.60779 0.00015 0.00000 -0.01205 -0.01155 1.59624 A9 2.09929 0.00086 0.00000 -0.00065 -0.00090 2.09839 A10 1.42313 0.00082 0.00000 0.00841 0.00856 1.43170 A11 1.71292 0.00075 0.00000 0.01473 0.01458 1.72750 A12 1.47627 -0.00021 0.00000 0.00330 0.00342 1.47969 A13 1.97238 -0.00020 0.00000 0.00415 0.00322 1.97560 A14 1.84970 0.00044 0.00000 0.00446 0.00502 1.85473 A15 1.95059 0.00000 0.00000 -0.00595 -0.00595 1.94463 A16 1.91452 -0.00037 0.00000 -0.00807 -0.00786 1.90666 A17 1.91536 0.00031 0.00000 0.00501 0.00539 1.92075 A18 1.85641 -0.00020 0.00000 -0.00014 -0.00029 1.85612 A19 1.96567 0.00106 0.00000 0.01714 0.01688 1.98255 A20 1.91804 -0.00009 0.00000 -0.00534 -0.00494 1.91311 A21 1.81325 -0.00069 0.00000 0.00278 0.00497 1.81823 A22 1.89038 -0.00055 0.00000 -0.00900 -0.00899 1.88138 A23 1.98236 -0.00003 0.00000 -0.00301 -0.00541 1.97695 A24 1.89209 0.00030 0.00000 -0.00281 -0.00279 1.88930 A25 1.93538 0.00047 0.00000 0.01899 0.02004 1.95542 A26 1.75080 0.00067 0.00000 -0.00345 -0.00112 1.74968 A27 2.00439 0.00025 0.00000 0.00977 0.00905 2.01345 A28 1.26425 0.00066 0.00000 0.02888 0.02941 1.29366 A29 1.93507 -0.00163 0.00000 -0.03042 -0.03136 1.90371 A30 1.99923 0.00036 0.00000 0.01527 0.01350 2.01273 A31 2.53318 -0.00048 0.00000 -0.03357 -0.03585 2.49733 A32 1.81787 -0.00030 0.00000 -0.01896 -0.01996 1.79791 A33 1.62242 -0.00091 0.00000 -0.02584 -0.02584 1.59657 A34 2.06544 0.00058 0.00000 0.00905 0.00809 2.07354 A35 2.12615 -0.00060 0.00000 -0.01461 -0.01422 2.11193 A36 2.09025 -0.00002 0.00000 0.00458 0.00500 2.09524 A37 2.76579 -0.00021 0.00000 -0.02022 -0.02179 2.74400 A38 1.66766 0.00036 0.00000 0.02005 0.01964 1.68730 A39 0.85695 0.00128 0.00000 -0.00328 -0.00260 0.85435 A40 1.82439 0.00053 0.00000 0.01622 0.01589 1.84028 A41 1.96220 -0.00063 0.00000 0.00485 0.00521 1.96741 A42 2.07644 0.00102 0.00000 0.02258 0.02241 2.09884 A43 1.92553 -0.00063 0.00000 -0.01062 -0.01031 1.91522 A44 2.35850 0.00021 0.00000 0.00681 0.00661 2.36511 A45 1.99915 0.00043 0.00000 0.00379 0.00360 2.00275 A46 1.88467 0.00027 0.00000 -0.00114 -0.00133 1.88334 A47 1.87611 -0.00019 0.00000 -0.00024 -0.00021 1.87590 A48 2.05610 0.00003 0.00000 -0.00051 -0.00045 2.05565 A49 2.34663 0.00014 0.00000 0.00078 0.00078 2.34741 A50 2.07073 0.00015 0.00000 -0.02193 -0.02277 2.04796 A51 2.31294 -0.00090 0.00000 0.01154 0.00807 2.32102 A52 1.12659 0.00378 0.00000 0.04654 0.04860 1.17519 A53 1.87386 -0.00057 0.00000 -0.00875 -0.00827 1.86559 A54 2.10312 0.00079 0.00000 0.02293 0.02217 2.12530 A55 1.78661 0.00026 0.00000 0.00860 0.00741 1.79401 A56 1.43471 0.00265 0.00000 0.05797 0.06005 1.49476 A57 1.85825 -0.00195 0.00000 0.01162 0.01055 1.86880 A58 1.35372 -0.00444 0.00000 -0.02266 -0.02563 1.32809 A59 1.50278 -0.00274 0.00000 -0.08598 -0.08745 1.41533 A60 2.53142 -0.00486 0.00000 -0.07859 -0.08205 2.44937 D1 0.68083 -0.00274 0.00000 -0.06149 -0.06194 0.61889 D2 -1.00152 -0.00094 0.00000 -0.01935 -0.01952 -1.02104 D3 -2.80513 0.00044 0.00000 -0.00572 -0.00555 -2.81068 D4 -1.02720 -0.00222 0.00000 -0.04121 -0.04060 -1.06780 D5 -2.52496 -0.00319 0.00000 -0.07857 -0.07924 -2.60420 D6 2.07588 -0.00139 0.00000 -0.03643 -0.03682 2.03905 D7 0.27227 -0.00001 0.00000 -0.02280 -0.02285 0.24942 D8 2.05020 -0.00267 0.00000 -0.05829 -0.05790 1.99230 D9 0.05965 0.00065 0.00000 0.00498 0.00444 0.06409 D10 -3.13782 -0.00015 0.00000 -0.01508 -0.01526 3.13010 D11 -3.01704 0.00108 0.00000 0.02138 0.02085 -2.99619 D12 0.06868 0.00028 0.00000 0.00132 0.00115 0.06983 D13 -0.57813 0.00249 0.00000 0.05586 0.05613 -0.52199 D14 1.51910 0.00221 0.00000 0.05125 0.05163 1.57073 D15 -2.74894 0.00223 0.00000 0.05065 0.05115 -2.69779 D16 1.15736 -0.00159 0.00000 -0.01222 -0.01241 1.14495 D17 -3.02860 -0.00187 0.00000 -0.01682 -0.01691 -3.04551 D18 -1.01346 -0.00185 0.00000 -0.01742 -0.01739 -1.03085 D19 2.91498 -0.00050 0.00000 -0.00236 -0.00246 2.91252 D20 -1.27097 -0.00078 0.00000 -0.00696 -0.00696 -1.27794 D21 0.74417 -0.00076 0.00000 -0.00757 -0.00744 0.73673 D22 1.54285 -0.00053 0.00000 -0.01172 -0.01209 1.53076 D23 -2.64311 -0.00081 0.00000 -0.01633 -0.01659 -2.65970 D24 -0.62797 -0.00079 0.00000 -0.01693 -0.01707 -0.64504 D25 -2.47990 0.00730 0.00000 0.16194 0.16188 -2.31802 D26 1.02966 0.00217 0.00000 0.03454 0.03550 1.06516 D27 -3.08873 0.00266 0.00000 0.04812 0.04893 -3.03980 D28 1.72688 0.00720 0.00000 0.15663 0.15577 1.88265 D29 -1.04674 0.00207 0.00000 0.02923 0.02939 -1.01735 D30 1.11805 0.00256 0.00000 0.04281 0.04282 1.16087 D31 -0.38494 0.00620 0.00000 0.15766 0.15708 -0.22786 D32 3.12463 0.00107 0.00000 0.03027 0.03070 -3.12786 D33 -0.99376 0.00156 0.00000 0.04385 0.04413 -0.94964 D34 0.06162 0.00301 0.00000 0.05408 0.05336 0.11498 D35 -2.00186 0.00243 0.00000 0.04353 0.04340 -1.95846 D36 2.15644 0.00166 0.00000 0.04668 0.04680 2.20324 D37 -0.16809 -0.00041 0.00000 -0.00523 -0.00528 -0.17337 D38 1.94114 -0.00047 0.00000 -0.00896 -0.00894 1.93220 D39 -2.32069 -0.00053 0.00000 -0.01315 -0.01181 -2.33249 D40 -2.22783 -0.00060 0.00000 -0.00803 -0.00832 -2.23615 D41 -0.11859 -0.00066 0.00000 -0.01176 -0.01198 -0.13057 D42 1.90276 -0.00071 0.00000 -0.01595 -0.01485 1.88791 D43 2.02183 -0.00032 0.00000 -0.00609 -0.00651 2.01532 D44 -2.15211 -0.00038 0.00000 -0.00982 -0.01018 -2.16229 D45 -0.13076 -0.00043 0.00000 -0.01401 -0.01304 -0.14381 D46 0.82124 -0.00133 0.00000 -0.04023 -0.04009 0.78115 D47 -1.22423 0.00000 0.00000 -0.01127 -0.01154 -1.23576 D48 3.12184 -0.00012 0.00000 0.00909 0.00900 3.13084 D49 -1.67757 -0.00095 0.00000 -0.01012 -0.00936 -1.68693 D50 -1.30375 -0.00152 0.00000 -0.03832 -0.03844 -1.34219 D51 2.93396 -0.00019 0.00000 -0.00937 -0.00988 2.92408 D52 0.99684 -0.00031 0.00000 0.01100 0.01066 1.00750 D53 2.48062 -0.00113 0.00000 -0.00822 -0.00771 2.47291 D54 2.87649 -0.00149 0.00000 -0.02652 -0.02532 2.85116 D55 0.83101 -0.00016 0.00000 0.00244 0.00323 0.83425 D56 -1.10611 -0.00028 0.00000 0.02280 0.02377 -1.08233 D57 0.37767 -0.00111 0.00000 0.00358 0.00541 0.38308 D58 1.78317 0.00135 0.00000 0.00632 0.00394 1.78710 D59 -0.35848 0.00053 0.00000 -0.01497 -0.01716 -0.37564 D60 -2.46046 0.00104 0.00000 0.00034 -0.00048 -2.46094 D61 -0.79692 0.00138 0.00000 0.04280 0.04289 -0.75403 D62 2.39936 0.00219 0.00000 0.06307 0.06303 2.46239 D63 1.13209 0.00155 0.00000 0.03236 0.03487 1.16696 D64 -1.95481 0.00235 0.00000 0.05263 0.05500 -1.89980 D65 -3.10016 0.00023 0.00000 -0.00354 -0.00390 -3.10406 D66 0.09612 0.00104 0.00000 0.01674 0.01624 0.11236 D67 0.75666 0.00307 0.00000 0.10953 0.10753 0.86419 D68 -2.33024 0.00387 0.00000 0.12981 0.12767 -2.20257 D69 1.21351 0.00116 0.00000 0.01694 0.01702 1.23053 D70 -2.20351 -0.00582 0.00000 -0.08621 -0.08675 -2.29026 D71 -0.74764 -0.00122 0.00000 -0.03474 -0.03316 -0.78080 D72 -0.83219 0.00092 0.00000 0.00923 0.00719 -0.82499 D73 2.03398 -0.00606 0.00000 -0.09393 -0.09658 1.93740 D74 -2.79334 -0.00145 0.00000 -0.04246 -0.04299 -2.83632 D75 -2.99102 0.00159 0.00000 0.01963 0.01958 -2.97144 D76 -0.12485 -0.00539 0.00000 -0.08353 -0.08419 -0.20905 D77 1.33102 -0.00079 0.00000 -0.03206 -0.03060 1.30042 D78 2.36391 -0.00097 0.00000 -0.02851 -0.02625 2.33766 D79 -0.23478 0.00088 0.00000 0.00327 0.00148 -0.23330 D80 0.59183 -0.00274 0.00000 -0.10321 -0.09921 0.49262 D81 -2.00686 -0.00089 0.00000 -0.07143 -0.07148 -2.07834 D82 -1.90961 -0.00046 0.00000 -0.01246 -0.01158 -1.92120 D83 1.77488 0.00139 0.00000 0.01933 0.01615 1.79103 D84 -2.86742 -0.00669 0.00000 -0.14309 -0.14088 -3.00830 D85 0.27677 -0.00534 0.00000 -0.12801 -0.12700 0.14977 D86 -0.10469 -0.00144 0.00000 -0.01244 -0.01111 -0.11580 D87 3.03950 -0.00009 0.00000 0.00264 0.00277 3.04227 D88 -2.38081 -0.00273 0.00000 -0.05717 -0.05680 -2.43761 D89 0.76339 -0.00138 0.00000 -0.04208 -0.04293 0.72046 D90 -0.12313 -0.00170 0.00000 -0.02160 -0.02030 -0.14343 D91 -3.05314 0.00374 0.00000 0.05394 0.05505 -2.99809 D92 1.19853 0.00336 0.00000 0.03494 0.03758 1.23611 D93 -3.12791 -0.00344 0.00000 -0.05946 -0.06085 3.09442 D94 0.22526 0.00201 0.00000 0.01608 0.01449 0.23975 D95 -1.80625 0.00162 0.00000 -0.00292 -0.00298 -1.80923 D96 -0.92115 -0.00308 0.00000 -0.02211 -0.02161 -0.94276 D97 2.43203 0.00237 0.00000 0.05344 0.05373 2.48576 D98 0.40051 0.00198 0.00000 0.03444 0.03626 0.43678 D99 -2.91252 0.00161 0.00000 0.05048 0.05198 -2.86054 D100 1.23094 0.00057 0.00000 0.00391 0.00408 1.23503 D101 -0.06818 0.00020 0.00000 0.00169 0.00107 -0.06711 D102 3.07140 -0.00085 0.00000 -0.01000 -0.00963 3.06176 D103 0.20805 0.00107 0.00000 0.00760 0.00705 0.21510 D104 -3.01930 0.00095 0.00000 0.00790 0.00837 -3.01093 D105 3.11719 0.00443 0.00000 0.08221 0.08495 -3.08105 D106 -0.27716 -0.00188 0.00000 -0.01445 -0.01310 -0.29026 D107 1.95343 -0.00111 0.00000 0.01268 0.01276 1.96619 D108 0.08192 0.00459 0.00000 0.08194 0.08342 0.16535 D109 2.97076 -0.00172 0.00000 -0.01472 -0.01463 2.95613 D110 -1.08183 -0.00095 0.00000 0.01241 0.01123 -1.07060 D111 -1.91325 -0.00167 0.00000 0.01182 0.00956 -1.90368 D112 -0.79460 -0.01007 0.00000 -0.12321 -0.11893 -0.91352 D113 2.29422 -0.00160 0.00000 0.00312 0.00122 2.29544 D114 -2.87031 -0.00999 0.00000 -0.13191 -0.12728 -2.99759 D115 0.30739 -0.00101 0.00000 -0.00422 -0.00167 0.30572 D116 -0.76940 0.00803 0.00000 0.11596 0.11105 -0.65835 Item Value Threshold Converged? Maximum Force 0.010068 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.153446 0.001800 NO RMS Displacement 0.036130 0.001200 NO Predicted change in Energy=-1.937859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806604 -0.700637 1.171370 2 6 0 1.563270 -1.436641 0.278524 3 6 0 2.756773 -0.816803 -0.334142 4 6 0 2.633160 0.702885 -0.493864 5 6 0 1.222353 1.236718 -0.215246 6 6 0 0.658533 0.665523 0.954241 7 6 0 0.116355 -0.809943 -1.748524 8 6 0 -0.662509 -1.025918 -2.979199 9 8 0 -1.029066 0.228118 -3.541953 10 6 0 -0.592921 1.230740 -2.675927 11 6 0 0.336254 0.594934 -1.680799 12 1 0 0.267736 -1.196939 1.993720 13 1 0 1.431090 -2.529899 0.252672 14 1 0 3.621171 -1.049397 0.352226 15 1 0 3.002365 -1.289245 -1.323090 16 1 0 3.337034 1.213000 0.210427 17 1 0 2.986566 0.900831 -1.555801 18 1 0 1.102240 2.335697 -0.312049 19 1 0 0.055780 1.285631 1.634862 20 1 0 0.954258 -1.503073 -1.652657 21 8 0 -1.063423 -2.000252 -3.596814 22 8 0 -0.936009 2.377088 -2.914408 23 1 0 1.328579 1.051101 -1.940646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382541 0.000000 3 C 2.466419 1.477839 0.000000 4 C 2.842391 2.513726 1.533051 0.000000 5 C 2.418449 2.739869 2.566229 1.533943 0.000000 6 C 1.391209 2.386259 2.873992 2.448990 1.418400 7 C 3.002362 2.568120 2.995385 3.193294 2.786215 8 C 4.414899 3.966806 4.327996 4.475163 4.038770 9 O 5.142732 4.907920 5.070946 4.788334 4.141635 10 C 4.526652 4.526904 4.571306 3.930347 3.057810 11 C 3.167744 3.077631 3.108923 2.587710 1.828907 12 H 1.101342 2.162814 3.429104 3.923345 3.422501 13 H 2.140137 1.101523 2.244211 3.528906 3.801305 14 H 2.952020 2.095315 1.128000 2.182322 3.361945 15 H 3.374931 2.158214 1.123181 2.189181 3.282719 16 H 3.314890 3.189275 2.180220 1.118786 2.157228 17 H 3.841146 3.294586 2.120265 1.136569 2.241061 18 H 3.392235 3.846019 3.560369 2.245629 1.109754 19 H 2.173435 3.394546 3.948743 3.393222 2.187736 20 H 2.939530 2.026023 2.336345 3.004624 3.105556 21 O 5.284088 4.715445 5.161345 5.531724 5.209390 22 O 5.403949 5.566483 5.522259 4.626116 3.639291 23 H 3.609112 3.341954 2.847746 1.978980 1.738603 6 7 8 9 10 6 C 0.000000 7 C 3.126643 0.000000 8 C 4.480857 1.472357 0.000000 9 O 4.822352 2.367689 1.422555 0.000000 10 C 3.881202 2.351071 2.278007 1.394802 0.000000 11 C 2.655613 1.423595 2.304459 2.337209 1.502629 12 H 2.168410 3.765246 5.062068 5.861413 5.332913 13 H 3.361512 2.948146 4.134019 5.297000 5.178389 14 H 3.475715 4.093192 5.426680 6.198498 5.668095 15 H 3.808005 2.956312 4.030303 4.845428 4.594189 16 H 2.833259 4.278149 5.584157 5.840648 4.876053 17 H 3.431533 3.346940 4.365109 4.530192 3.765136 18 H 2.142393 3.595898 4.639880 4.406431 3.111659 19 H 1.100496 3.980252 5.210448 5.393945 4.359671 20 H 3.403848 1.091651 2.145071 3.240376 3.303722 21 O 5.548296 2.494972 1.221273 2.229310 3.392449 22 O 4.520892 3.553016 3.414593 2.240657 1.220122 23 H 2.996332 2.229324 3.058927 2.966475 2.065205 11 12 13 14 15 11 C 0.000000 12 H 4.088716 0.000000 13 H 3.834261 2.482222 0.000000 14 H 4.198535 3.736549 2.645420 0.000000 15 H 3.284240 4.299761 2.547774 1.801980 0.000000 16 H 3.600475 4.290517 4.200440 2.284575 2.953796 17 H 2.670834 4.938803 4.178515 2.801192 2.202461 18 H 2.343175 4.300289 4.909285 4.271433 4.215790 19 H 3.398432 2.517312 4.284880 4.450789 4.905286 20 H 2.187317 3.723050 2.216308 3.367165 2.085444 21 O 3.516419 5.802704 4.617539 6.200360 4.712322 22 O 2.513268 6.189700 6.301751 6.571117 5.611156 23 H 1.122639 4.653849 4.200561 3.863331 2.942814 16 17 18 19 20 16 H 0.000000 17 H 1.827522 0.000000 18 H 2.554943 2.675154 0.000000 19 H 3.577837 4.349472 2.447076 0.000000 20 H 4.065188 3.149351 4.068819 4.403626 0.000000 21 O 6.647111 5.383719 5.854932 6.278541 2.845694 22 O 5.420201 4.405876 3.305819 4.782340 4.496751 23 H 2.947408 1.708686 2.086563 3.802536 2.597472 21 22 23 21 O 0.000000 22 O 4.432044 0.000000 23 H 4.216079 2.799073 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261293 -0.496459 -1.315584 2 6 0 -2.047980 -1.319043 -0.225046 3 6 0 -2.234744 -0.772385 1.135209 4 6 0 -1.937663 0.728696 1.228713 5 6 0 -1.281543 1.304397 -0.032657 6 6 0 -1.913385 0.846955 -1.217300 7 6 0 0.476272 -0.854863 -0.135981 8 6 0 1.911663 -1.168462 -0.040366 9 8 0 2.659302 0.035616 0.081675 10 6 0 1.769738 1.105035 -0.020754 11 6 0 0.378816 0.547342 0.089731 12 1 0 -2.626244 -0.910442 -2.268675 13 1 0 -2.016901 -2.408373 -0.385505 14 1 0 -3.315031 -0.954994 1.403571 15 1 0 -1.622039 -1.333999 1.890667 16 1 0 -2.889425 1.289586 1.405444 17 1 0 -1.289120 0.826814 2.156912 18 1 0 -1.063236 2.392000 -0.000776 19 1 0 -2.056746 1.533181 -2.065611 20 1 0 -0.145688 -1.548162 0.433409 21 8 0 2.583591 -2.188157 -0.055887 22 8 0 2.237676 2.230301 -0.079977 23 1 0 0.020591 0.965038 1.068263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3103027 0.6306161 0.5083779 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 453.3300282232 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.006463 0.006951 0.003921 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.615449110671E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002559940 -0.007031424 -0.000954630 2 6 -0.001095506 -0.003247056 0.024270564 3 6 -0.002578504 0.004718765 -0.000669983 4 6 0.003184300 -0.008234197 -0.000241271 5 6 -0.000666744 -0.004403733 0.021738306 6 6 -0.003222797 0.008990029 -0.000655257 7 6 0.036049675 0.017685075 -0.034551396 8 6 -0.027908336 -0.006199040 0.016912852 9 8 -0.003260452 -0.000334815 0.001538348 10 6 -0.011702319 0.001424270 0.011217298 11 6 0.024834583 0.003720702 0.001435309 12 1 -0.003688720 -0.000300161 -0.002788124 13 1 0.003991343 -0.000547224 -0.002912665 14 1 0.000358760 0.000197657 -0.000621279 15 1 -0.000292930 -0.000107246 0.000047891 16 1 -0.000160322 0.001303734 -0.000096486 17 1 0.000367084 0.007671893 0.008734277 18 1 0.001690004 0.000586596 -0.002044517 19 1 -0.004159528 -0.001549472 -0.002465836 20 1 -0.008895607 -0.008814732 0.001286267 21 8 0.003772066 0.000011830 -0.001966352 22 8 0.000327735 0.000328320 -0.000496701 23 1 -0.004383846 -0.005869770 -0.036716615 ------------------------------------------------------------------- Cartesian Forces: Max 0.036716615 RMS 0.010744058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008578643 RMS 0.002131903 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 --- -0.02941 -0.00267 0.00140 0.00288 0.00508 Eigenvalues --- 0.00705 0.00758 0.00962 0.01085 0.01351 Eigenvalues --- 0.01407 0.01502 0.01788 0.01843 0.02029 Eigenvalues --- 0.02272 0.02502 0.02776 0.02926 0.03151 Eigenvalues --- 0.03287 0.03306 0.03421 0.03657 0.03952 Eigenvalues --- 0.04206 0.04803 0.05108 0.05245 0.06755 Eigenvalues --- 0.07304 0.07803 0.08594 0.09953 0.10176 Eigenvalues --- 0.11226 0.13153 0.15168 0.15701 0.17663 Eigenvalues --- 0.20573 0.24641 0.25639 0.26471 0.28130 Eigenvalues --- 0.29134 0.30910 0.31856 0.32192 0.32347 Eigenvalues --- 0.32722 0.33830 0.35081 0.35525 0.35722 Eigenvalues --- 0.37486 0.37935 0.38171 0.42123 0.52854 Eigenvalues --- 0.63557 1.16260 1.171641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 D97 1 0.44403 0.38363 0.21732 0.18793 0.18356 D100 A58 D112 R7 A39 1 -0.17021 0.16951 0.14835 0.13998 -0.13973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01099 -0.03462 0.00586 -0.02941 2 R2 0.00492 0.03964 0.01277 -0.00267 3 R3 0.00012 0.00249 0.00166 0.00140 4 R4 -0.01515 -0.01803 0.00899 0.00288 5 R5 -0.10316 0.44403 -0.00556 0.00508 6 R6 -0.00025 -0.00521 -0.00635 0.00705 7 R7 0.12617 0.13998 0.01700 0.00758 8 R8 -0.00540 -0.00182 -0.00606 0.00962 9 R9 0.00013 0.00290 -0.00563 0.01085 10 R10 0.00006 -0.00066 0.00395 0.01351 11 R11 0.00903 -0.01548 -0.00801 0.01407 12 R12 -0.00001 0.00457 -0.00175 0.01502 13 R13 0.00343 0.00688 0.00151 0.01788 14 R14 -0.00909 -0.04545 0.00108 0.01843 15 R15 -0.13664 0.38363 -0.00592 0.02029 16 R16 -0.00013 -0.00821 -0.00003 0.02272 17 R17 0.15404 0.08395 0.00137 0.02502 18 R18 0.00010 0.00267 -0.00152 0.02776 19 R19 -0.00393 -0.00534 0.00513 0.02926 20 R20 0.01133 -0.06726 0.00294 0.03151 21 R21 -0.01253 -0.03344 -0.00179 0.03287 22 R22 -0.00455 0.00843 0.00075 0.03306 23 R23 0.00002 -0.00058 -0.00196 0.03421 24 R24 0.00306 0.00126 0.00123 0.03657 25 R25 -0.00270 0.00350 -0.00010 0.03952 26 R26 0.00001 0.00003 -0.00019 0.04206 27 R27 -0.00088 -0.04053 -0.00044 0.04803 28 R28 0.17234 0.04062 0.00051 0.05108 29 A1 0.00710 0.01475 -0.00025 0.05245 30 A2 -0.00273 0.00460 -0.00054 0.06755 31 A3 -0.00437 -0.02074 -0.00052 0.07304 32 A4 0.00791 0.03193 0.00062 0.07803 33 A5 -0.05718 -0.02864 -0.00008 0.08594 34 A6 -0.01524 0.00529 0.00024 0.09953 35 A7 -0.03377 -0.11055 0.00011 0.10176 36 A8 0.04477 -0.05914 0.00020 0.11226 37 A9 0.00822 -0.00227 0.00039 0.13153 38 A10 0.04250 0.00460 -0.00021 0.15168 39 A11 0.00935 -0.03141 -0.00018 0.15701 40 A12 -0.00922 -0.01587 0.00308 0.17663 41 A13 -0.01163 0.01397 -0.00071 0.20573 42 A14 0.00311 -0.00930 0.00141 0.24641 43 A15 0.00392 0.00051 0.00144 0.25639 44 A16 -0.00001 -0.01288 0.00099 0.26471 45 A17 0.00706 0.00428 0.00019 0.28130 46 A18 -0.00217 0.00174 -0.00196 0.29134 47 A19 0.01105 0.00840 0.00195 0.30910 48 A20 -0.00126 -0.00613 0.00189 0.31856 49 A21 -0.00354 0.02212 0.00055 0.32192 50 A22 -0.00450 -0.00680 -0.00115 0.32347 51 A23 -0.00080 -0.00471 0.00035 0.32722 52 A24 -0.00128 -0.01357 0.00059 0.33830 53 A25 0.00251 0.03689 0.00053 0.35081 54 A26 0.03252 -0.03691 -0.00022 0.35525 55 A27 -0.00663 0.01332 -0.00086 0.35722 56 A28 0.04306 0.00338 -0.00115 0.37486 57 A29 -0.03120 -0.01713 -0.00062 0.37935 58 A30 0.00255 0.02808 0.00020 0.38171 59 A31 -0.01268 -0.07494 0.00136 0.42123 60 A32 0.00144 -0.04691 0.00123 0.52854 61 A33 -0.01966 -0.01286 0.00340 0.63557 62 A34 -0.01287 0.00618 0.00043 1.16260 63 A35 0.00668 -0.01524 0.00039 1.17164 64 A36 0.00636 0.00812 0.000001000.00000 65 A37 0.01698 0.01031 0.000001000.00000 66 A38 0.00663 -0.02657 0.000001000.00000 67 A39 0.10992 -0.13973 0.000001000.00000 68 A40 -0.00309 0.01422 0.000001000.00000 69 A41 -0.04590 0.11943 0.000001000.00000 70 A42 0.03515 -0.00133 0.000001000.00000 71 A43 -0.00113 -0.00480 0.000001000.00000 72 A44 0.00074 0.00449 0.000001000.00000 73 A45 0.00000 0.00030 0.000001000.00000 74 A46 0.00344 -0.01361 0.000001000.00000 75 A47 -0.00506 0.00017 0.000001000.00000 76 A48 0.00048 0.00315 0.000001000.00000 77 A49 0.00205 -0.00208 0.000001000.00000 78 A50 0.00135 -0.00785 0.000001000.00000 79 A51 -0.04836 0.00335 0.000001000.00000 80 A52 0.12819 -0.10411 0.000001000.00000 81 A53 -0.00432 0.00573 0.000001000.00000 82 A54 0.00126 0.02899 0.000001000.00000 83 A55 -0.00174 0.06923 0.000001000.00000 84 A56 0.03782 0.01035 0.000001000.00000 85 A57 -0.13513 0.21732 0.000001000.00000 86 A58 -0.13282 0.16951 0.000001000.00000 87 A59 -0.08180 -0.03879 0.000001000.00000 88 A60 -0.14146 0.10936 0.000001000.00000 89 D1 -0.00235 -0.10263 0.000001000.00000 90 D2 -0.02251 -0.02202 0.000001000.00000 91 D3 0.00243 0.02964 0.000001000.00000 92 D4 -0.04097 -0.05890 0.000001000.00000 93 D5 -0.00257 -0.12307 0.000001000.00000 94 D6 -0.02272 -0.04246 0.000001000.00000 95 D7 0.00222 0.00920 0.000001000.00000 96 D8 -0.04119 -0.07934 0.000001000.00000 97 D9 0.00305 -0.00061 0.000001000.00000 98 D10 0.00598 -0.01466 0.000001000.00000 99 D11 0.00318 0.01857 0.000001000.00000 100 D12 0.00611 0.00452 0.000001000.00000 101 D13 0.00654 0.11287 0.000001000.00000 102 D14 0.00181 0.09896 0.000001000.00000 103 D15 0.00300 0.09596 0.000001000.00000 104 D16 -0.03328 0.04931 0.000001000.00000 105 D17 -0.03802 0.03540 0.000001000.00000 106 D18 -0.03682 0.03240 0.000001000.00000 107 D19 0.00562 -0.02308 0.000001000.00000 108 D20 0.00088 -0.03699 0.000001000.00000 109 D21 0.00208 -0.03999 0.000001000.00000 110 D22 -0.00772 -0.00770 0.000001000.00000 111 D23 -0.01246 -0.02161 0.000001000.00000 112 D24 -0.01126 -0.02461 0.000001000.00000 113 D25 0.25349 -0.00800 0.000001000.00000 114 D26 0.04434 0.01551 0.000001000.00000 115 D27 0.03635 0.10432 0.000001000.00000 116 D28 0.24519 -0.03239 0.000001000.00000 117 D29 0.03604 -0.00889 0.000001000.00000 118 D30 0.02805 0.07992 0.000001000.00000 119 D31 0.22671 -0.01437 0.000001000.00000 120 D32 0.01756 0.00913 0.000001000.00000 121 D33 0.00957 0.09794 0.000001000.00000 122 D34 0.03950 0.11141 0.000001000.00000 123 D35 0.01249 0.08717 0.000001000.00000 124 D36 0.01021 0.08689 0.000001000.00000 125 D37 -0.00217 -0.02953 0.000001000.00000 126 D38 -0.00141 -0.03701 0.000001000.00000 127 D39 -0.00529 -0.04401 0.000001000.00000 128 D40 0.00122 -0.01792 0.000001000.00000 129 D41 0.00197 -0.02540 0.000001000.00000 130 D42 -0.00191 -0.03240 0.000001000.00000 131 D43 -0.00018 -0.01498 0.000001000.00000 132 D44 0.00057 -0.02246 0.000001000.00000 133 D45 -0.00331 -0.02946 0.000001000.00000 134 D46 0.00435 -0.05506 0.000001000.00000 135 D47 0.02179 -0.03017 0.000001000.00000 136 D48 0.00402 0.04064 0.000001000.00000 137 D49 0.00533 0.02300 0.000001000.00000 138 D50 0.00202 -0.04787 0.000001000.00000 139 D51 0.01945 -0.02298 0.000001000.00000 140 D52 0.00168 0.04783 0.000001000.00000 141 D53 0.00299 0.03019 0.000001000.00000 142 D54 0.00717 -0.02338 0.000001000.00000 143 D55 0.02461 0.00151 0.000001000.00000 144 D56 0.00683 0.07232 0.000001000.00000 145 D57 0.00814 0.05468 0.000001000.00000 146 D58 0.00168 -0.03586 0.000001000.00000 147 D59 -0.00911 -0.05869 0.000001000.00000 148 D60 -0.00209 -0.03800 0.000001000.00000 149 D61 0.00568 0.07737 0.000001000.00000 150 D62 0.00275 0.09232 0.000001000.00000 151 D63 0.02848 0.04272 0.000001000.00000 152 D64 0.02556 0.05767 0.000001000.00000 153 D65 0.01042 -0.01121 0.000001000.00000 154 D66 0.00749 0.00375 0.000001000.00000 155 D67 0.07761 0.09799 0.000001000.00000 156 D68 0.07468 0.11294 0.000001000.00000 157 D69 0.00957 0.01639 0.000001000.00000 158 D70 -0.18309 0.02174 0.000001000.00000 159 D71 -0.03962 0.02045 0.000001000.00000 160 D72 0.00299 -0.00060 0.000001000.00000 161 D73 -0.18967 0.00475 0.000001000.00000 162 D74 -0.04620 0.00346 0.000001000.00000 163 D75 0.01479 0.00148 0.000001000.00000 164 D76 -0.17787 0.00682 0.000001000.00000 165 D77 -0.03439 0.00554 0.000001000.00000 166 D78 -0.02268 0.01549 0.000001000.00000 167 D79 0.00437 -0.03194 0.000001000.00000 168 D80 -0.08197 -0.04448 0.000001000.00000 169 D81 -0.05491 -0.09191 0.000001000.00000 170 D82 -0.02838 0.03296 0.000001000.00000 171 D83 -0.00132 -0.01448 0.000001000.00000 172 D84 -0.24567 0.01852 0.000001000.00000 173 D85 -0.21373 0.01888 0.000001000.00000 174 D86 -0.02934 -0.00754 0.000001000.00000 175 D87 0.00260 -0.00717 0.000001000.00000 176 D88 -0.03821 -0.10940 0.000001000.00000 177 D89 -0.00626 -0.10904 0.000001000.00000 178 D90 -0.03349 -0.00146 0.000001000.00000 179 D91 0.12208 -0.00583 0.000001000.00000 180 D92 0.12729 -0.12342 0.000001000.00000 181 D93 -0.11943 0.00575 0.000001000.00000 182 D94 0.03614 0.00138 0.000001000.00000 183 D95 0.04135 -0.11620 0.000001000.00000 184 D96 -0.15870 0.18793 0.000001000.00000 185 D97 -0.00313 0.18356 0.000001000.00000 186 D98 0.00208 0.06598 0.000001000.00000 187 D99 0.05400 -0.02948 0.000001000.00000 188 D100 0.07244 -0.17021 0.000001000.00000 189 D101 0.01001 0.01024 0.000001000.00000 190 D102 -0.01463 0.01002 0.000001000.00000 191 D103 0.01308 -0.01269 0.000001000.00000 192 D104 -0.01197 -0.00050 0.000001000.00000 193 D105 0.14550 0.00226 0.000001000.00000 194 D106 -0.03069 0.00505 0.000001000.00000 195 D107 -0.03254 0.08228 0.000001000.00000 196 D108 0.17682 -0.01328 0.000001000.00000 197 D109 0.00063 -0.01049 0.000001000.00000 198 D110 -0.00122 0.06675 0.000001000.00000 199 D111 -0.06683 0.06920 0.000001000.00000 200 D112 -0.28218 0.14835 0.000001000.00000 201 D113 -0.06042 -0.01413 0.000001000.00000 202 D114 -0.27577 0.06501 0.000001000.00000 203 D115 -0.00237 0.03978 0.000001000.00000 204 D116 0.23010 -0.10426 0.000001000.00000 RFO step: Lambda0=1.124476265D-03 Lambda=-2.62774588D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04497274 RMS(Int)= 0.00643182 Iteration 2 RMS(Cart)= 0.00495806 RMS(Int)= 0.00198381 Iteration 3 RMS(Cart)= 0.00007831 RMS(Int)= 0.00198305 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00198305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 -0.00083 0.00000 -0.00079 -0.00233 2.61030 R2 2.62900 0.00345 0.00000 0.00991 0.00886 2.63786 R3 2.08123 -0.00014 0.00000 -0.00066 -0.00066 2.08057 R4 2.79271 0.00125 0.00000 0.00541 0.00734 2.80005 R5 4.85304 0.00471 0.00000 -0.08360 -0.08531 4.76773 R6 2.08158 0.00013 0.00000 0.00154 0.00154 2.08312 R7 3.82863 0.00434 0.00000 0.02469 0.02801 3.85664 R8 2.89705 0.00059 0.00000 -0.00038 -0.00026 2.89678 R9 2.13161 -0.00014 0.00000 -0.00161 -0.00161 2.13000 R10 2.12250 -0.00006 0.00000 0.00003 0.00003 2.12253 R11 2.89873 0.00287 0.00000 -0.01612 -0.02151 2.87722 R12 2.11420 0.00043 0.00000 0.00190 0.00190 2.11610 R13 2.14780 0.00075 0.00000 -0.01766 -0.01941 2.12839 R14 2.68039 -0.00135 0.00000 -0.01149 -0.01104 2.66934 R15 3.45613 0.00169 0.00000 0.02177 0.01910 3.47523 R16 2.09713 0.00058 0.00000 -0.00296 -0.00296 2.09418 R17 3.28548 0.00858 0.00000 0.15509 0.15731 3.44280 R18 2.07964 -0.00012 0.00000 -0.00016 -0.00016 2.07948 R19 2.78235 0.00094 0.00000 0.00335 0.00420 2.78656 R20 2.69020 -0.00013 0.00000 -0.01006 -0.01011 2.68010 R21 2.06292 0.00138 0.00000 0.01145 0.01185 2.07478 R22 2.68824 0.00069 0.00000 -0.00050 -0.00019 2.68805 R23 2.30787 -0.00025 0.00000 -0.00226 -0.00226 2.30561 R24 2.63579 0.00120 0.00000 0.00556 0.00449 2.64029 R25 2.83956 0.00075 0.00000 0.00569 0.00583 2.84539 R26 2.30570 0.00031 0.00000 -0.00150 -0.00150 2.30419 R27 2.12148 0.00313 0.00000 -0.00247 0.00000 2.12148 R28 3.22895 0.00340 0.00000 0.06523 0.06805 3.29700 A1 2.07171 0.00062 0.00000 0.00562 0.00406 2.07578 A2 2.10609 -0.00012 0.00000 0.00090 0.00165 2.10774 A3 2.10247 -0.00053 0.00000 -0.00692 -0.00613 2.09634 A4 2.07882 0.00080 0.00000 0.00157 0.00180 2.08061 A5 1.64233 -0.00308 0.00000 -0.04302 -0.04240 1.59993 A6 2.06899 -0.00035 0.00000 -0.00111 -0.00063 2.06837 A7 2.05840 -0.00332 0.00000 -0.02313 -0.02293 2.03547 A8 1.59624 0.00017 0.00000 0.01644 0.01539 1.61163 A9 2.09839 0.00025 0.00000 -0.00035 -0.00100 2.09739 A10 1.43170 0.00097 0.00000 0.00873 0.00827 1.43997 A11 1.72750 0.00050 0.00000 0.02565 0.02584 1.75334 A12 1.47969 -0.00001 0.00000 0.01336 0.01327 1.49296 A13 1.97560 0.00033 0.00000 0.00283 0.00254 1.97814 A14 1.85473 0.00022 0.00000 0.00814 0.00853 1.86326 A15 1.94463 -0.00022 0.00000 -0.00716 -0.00735 1.93728 A16 1.90666 -0.00043 0.00000 -0.00392 -0.00368 1.90298 A17 1.92075 0.00010 0.00000 0.00074 0.00067 1.92143 A18 1.85612 -0.00004 0.00000 -0.00061 -0.00065 1.85547 A19 1.98255 0.00021 0.00000 0.00986 0.00893 1.99148 A20 1.91311 0.00011 0.00000 -0.00080 -0.00017 1.91293 A21 1.81823 0.00046 0.00000 0.00613 0.00865 1.82688 A22 1.88138 -0.00020 0.00000 -0.00747 -0.00747 1.87391 A23 1.97695 -0.00066 0.00000 -0.00875 -0.01087 1.96608 A24 1.88930 0.00011 0.00000 0.00128 0.00120 1.89050 A25 1.95542 0.00078 0.00000 0.01602 0.01720 1.97262 A26 1.74968 0.00013 0.00000 -0.00123 0.00055 1.75023 A27 2.01345 0.00027 0.00000 0.00579 0.00547 2.01891 A28 1.29366 0.00032 0.00000 0.02285 0.02347 1.31713 A29 1.90371 -0.00147 0.00000 -0.03392 -0.03494 1.86878 A30 2.01273 0.00040 0.00000 0.01125 0.00960 2.02233 A31 2.49733 -0.00098 0.00000 -0.03559 -0.03786 2.45947 A32 1.79791 -0.00049 0.00000 -0.00707 -0.00774 1.79017 A33 1.59657 -0.00073 0.00000 -0.01628 -0.01549 1.58109 A34 2.07354 -0.00005 0.00000 0.00276 0.00310 2.07664 A35 2.11193 -0.00036 0.00000 -0.00690 -0.00717 2.10475 A36 2.09524 0.00037 0.00000 0.00322 0.00304 2.09828 A37 2.74400 -0.00049 0.00000 -0.03993 -0.04557 2.69842 A38 1.68730 0.00050 0.00000 0.04035 0.04033 1.72763 A39 0.85435 0.00022 0.00000 0.05296 0.05437 0.90872 A40 1.84028 0.00047 0.00000 0.01759 0.01642 1.85670 A41 1.96741 0.00034 0.00000 -0.03586 -0.02977 1.93764 A42 2.09884 0.00083 0.00000 0.02221 0.01971 2.11856 A43 1.91522 -0.00055 0.00000 -0.01241 -0.01134 1.90389 A44 2.36511 -0.00001 0.00000 0.00632 0.00578 2.37090 A45 2.00275 0.00055 0.00000 0.00603 0.00554 2.00829 A46 1.88334 0.00011 0.00000 0.00302 0.00254 1.88587 A47 1.87590 -0.00029 0.00000 0.00205 0.00250 1.87840 A48 2.05565 0.00014 0.00000 -0.00364 -0.00370 2.05195 A49 2.34741 0.00016 0.00000 0.00232 0.00214 2.34955 A50 2.04796 -0.00039 0.00000 -0.03420 -0.03429 2.01366 A51 2.32102 -0.00108 0.00000 0.01325 0.00621 2.32723 A52 1.17519 0.00314 0.00000 0.06711 0.06941 1.24460 A53 1.86559 -0.00018 0.00000 -0.01069 -0.00946 1.85613 A54 2.12530 0.00041 0.00000 0.01098 0.00909 2.13438 A55 1.79401 0.00067 0.00000 0.01398 0.01356 1.80758 A56 1.49476 0.00263 0.00000 0.05745 0.05887 1.55363 A57 1.86880 -0.00010 0.00000 -0.07308 -0.07413 1.79467 A58 1.32809 -0.00327 0.00000 -0.05202 -0.05439 1.27370 A59 1.41533 -0.00227 0.00000 -0.07424 -0.07557 1.33976 A60 2.44937 -0.00372 0.00000 -0.09345 -0.09722 2.35215 D1 0.61889 -0.00246 0.00000 -0.02836 -0.02868 0.59021 D2 -1.02104 -0.00101 0.00000 -0.02322 -0.02266 -1.04371 D3 -2.81068 0.00025 0.00000 -0.02796 -0.02820 -2.83888 D4 -1.06780 -0.00213 0.00000 -0.02617 -0.02612 -1.09392 D5 -2.60420 -0.00293 0.00000 -0.03426 -0.03471 -2.63891 D6 2.03905 -0.00148 0.00000 -0.02912 -0.02870 2.01036 D7 0.24942 -0.00022 0.00000 -0.03387 -0.03423 0.21519 D8 1.99230 -0.00260 0.00000 -0.03208 -0.03215 1.96015 D9 0.06409 0.00037 0.00000 0.00268 0.00252 0.06661 D10 3.13010 -0.00025 0.00000 -0.01127 -0.01172 3.11838 D11 -2.99619 0.00082 0.00000 0.00820 0.00815 -2.98804 D12 0.06983 0.00019 0.00000 -0.00575 -0.00610 0.06373 D13 -0.52199 0.00253 0.00000 0.01382 0.01342 -0.50858 D14 1.57073 0.00234 0.00000 0.01603 0.01605 1.58679 D15 -2.69779 0.00231 0.00000 0.01632 0.01638 -2.68141 D16 1.14495 -0.00085 0.00000 -0.02616 -0.02645 1.11849 D17 -3.04551 -0.00104 0.00000 -0.02396 -0.02382 -3.06933 D18 -1.03085 -0.00107 0.00000 -0.02367 -0.02349 -1.05434 D19 2.91252 -0.00013 0.00000 0.01354 0.01286 2.92538 D20 -1.27794 -0.00032 0.00000 0.01575 0.01549 -1.26244 D21 0.73673 -0.00035 0.00000 0.01604 0.01582 0.75254 D22 1.53076 -0.00066 0.00000 -0.00778 -0.00817 1.52259 D23 -2.65970 -0.00085 0.00000 -0.00558 -0.00554 -2.66524 D24 -0.64504 -0.00088 0.00000 -0.00528 -0.00521 -0.65025 D25 -2.31802 0.00726 0.00000 0.23560 0.23247 -2.08555 D26 1.06516 0.00207 0.00000 0.03592 0.03490 1.10007 D27 -3.03980 0.00264 0.00000 0.00309 0.00415 -3.03565 D28 1.88265 0.00665 0.00000 0.23542 0.23230 2.11495 D29 -1.01735 0.00146 0.00000 0.03574 0.03473 -0.98262 D30 1.16087 0.00203 0.00000 0.00291 0.00398 1.16485 D31 -0.22786 0.00629 0.00000 0.22930 0.22627 -0.00158 D32 -3.12786 0.00111 0.00000 0.02963 0.02870 -3.09915 D33 -0.94964 0.00167 0.00000 -0.00320 -0.00205 -0.95169 D34 0.11498 0.00281 0.00000 0.00243 0.00353 0.11851 D35 -1.95846 0.00182 0.00000 -0.00092 0.00021 -1.95825 D36 2.20324 0.00174 0.00000 0.00407 0.00554 2.20878 D37 -0.17337 -0.00030 0.00000 0.01998 0.02016 -0.15321 D38 1.93220 -0.00033 0.00000 0.01646 0.01646 1.94867 D39 -2.33249 0.00008 0.00000 0.02074 0.02227 -2.31022 D40 -2.23615 -0.00049 0.00000 0.01062 0.01034 -2.22581 D41 -0.13057 -0.00053 0.00000 0.00710 0.00664 -0.12393 D42 1.88791 -0.00012 0.00000 0.01139 0.01245 1.90036 D43 2.01532 -0.00026 0.00000 0.01321 0.01288 2.02820 D44 -2.16229 -0.00029 0.00000 0.00970 0.00918 -2.15311 D45 -0.14381 0.00012 0.00000 0.01398 0.01499 -0.12882 D46 0.78115 -0.00148 0.00000 -0.03691 -0.03718 0.74398 D47 -1.23576 -0.00016 0.00000 -0.00361 -0.00397 -1.23974 D48 3.13084 0.00023 0.00000 0.00322 0.00276 3.13360 D49 -1.68693 -0.00055 0.00000 -0.00597 -0.00494 -1.69187 D50 -1.34219 -0.00161 0.00000 -0.03695 -0.03737 -1.37957 D51 2.92408 -0.00030 0.00000 -0.00365 -0.00417 2.91991 D52 1.00750 0.00010 0.00000 0.00318 0.00256 1.01005 D53 2.47291 -0.00068 0.00000 -0.00602 -0.00514 2.46777 D54 2.85116 -0.00120 0.00000 -0.02810 -0.02734 2.82382 D55 0.83425 0.00011 0.00000 0.00520 0.00586 0.84011 D56 -1.08233 0.00051 0.00000 0.01203 0.01259 -1.06974 D57 0.38308 -0.00027 0.00000 0.00283 0.00489 0.38797 D58 1.78710 -0.00012 0.00000 -0.00302 -0.00630 1.78081 D59 -0.37564 -0.00031 0.00000 -0.01426 -0.01681 -0.39245 D60 -2.46094 0.00028 0.00000 -0.00033 -0.00163 -2.46257 D61 -0.75403 0.00180 0.00000 0.02703 0.02641 -0.72762 D62 2.46239 0.00245 0.00000 0.04129 0.04105 2.50345 D63 1.16696 0.00153 0.00000 0.01493 0.01610 1.18305 D64 -1.89980 0.00218 0.00000 0.02919 0.03074 -1.86906 D65 -3.10406 0.00015 0.00000 -0.01046 -0.01163 -3.11569 D66 0.11236 0.00081 0.00000 0.00380 0.00301 0.11538 D67 0.86419 0.00294 0.00000 0.07154 0.06981 0.93400 D68 -2.20257 0.00359 0.00000 0.08580 0.08446 -2.11811 D69 1.23053 0.00104 0.00000 0.01376 0.01214 1.24268 D70 -2.29026 -0.00519 0.00000 -0.10976 -0.11211 -2.40237 D71 -0.78080 -0.00069 0.00000 -0.03143 -0.02953 -0.81032 D72 -0.82499 0.00067 0.00000 0.00942 0.00587 -0.81913 D73 1.93740 -0.00556 0.00000 -0.11409 -0.11839 1.81901 D74 -2.83632 -0.00106 0.00000 -0.03577 -0.03580 -2.87213 D75 -2.97144 0.00121 0.00000 0.01719 0.01565 -2.95579 D76 -0.20905 -0.00501 0.00000 -0.10633 -0.10861 -0.31766 D77 1.30042 -0.00052 0.00000 -0.02800 -0.02602 1.27439 D78 2.33766 -0.00061 0.00000 -0.02640 -0.02387 2.31379 D79 -0.23330 0.00017 0.00000 0.00142 -0.00036 -0.23366 D80 0.49262 -0.00224 0.00000 -0.08006 -0.07710 0.41552 D81 -2.07834 -0.00146 0.00000 -0.05224 -0.05360 -2.13194 D82 -1.92120 -0.00014 0.00000 -0.01791 -0.01628 -1.93748 D83 1.79103 0.00064 0.00000 0.00991 0.00722 1.79825 D84 -3.00830 -0.00624 0.00000 -0.19571 -0.18983 3.08506 D85 0.14977 -0.00543 0.00000 -0.19051 -0.18844 -0.03867 D86 -0.11580 -0.00090 0.00000 0.01039 0.01394 -0.10186 D87 3.04227 -0.00009 0.00000 0.01559 0.01533 3.05760 D88 -2.43761 -0.00265 0.00000 -0.00617 -0.00270 -2.44032 D89 0.72046 -0.00184 0.00000 -0.00098 -0.00132 0.71915 D90 -0.14343 -0.00157 0.00000 -0.02318 -0.02015 -0.16358 D91 -2.99809 0.00332 0.00000 0.06368 0.06728 -2.93082 D92 1.23611 0.00230 0.00000 0.04667 0.05101 1.28711 D93 3.09442 -0.00347 0.00000 -0.09177 -0.09673 2.99769 D94 0.23975 0.00141 0.00000 -0.00491 -0.00931 0.23045 D95 -1.80923 0.00040 0.00000 -0.02193 -0.02558 -1.83481 D96 -0.94276 -0.00186 0.00000 -0.10739 -0.10671 -1.04947 D97 2.48576 0.00303 0.00000 -0.02053 -0.01929 2.46647 D98 0.43678 0.00202 0.00000 -0.03755 -0.03556 0.40122 D99 -2.86054 0.00189 0.00000 0.09937 0.10193 -2.75861 D100 1.23503 0.00008 0.00000 0.08898 0.08979 1.32482 D101 -0.06711 -0.00003 0.00000 -0.01347 -0.01448 -0.08159 D102 3.06176 -0.00066 0.00000 -0.01743 -0.01550 3.04626 D103 0.21510 0.00085 0.00000 0.01022 0.00860 0.22370 D104 -3.01093 0.00101 0.00000 0.01765 0.01871 -2.99222 D105 -3.08105 0.00438 0.00000 0.11745 0.12309 -2.95796 D106 -0.29026 -0.00139 0.00000 -0.00127 0.00233 -0.28793 D107 1.96619 -0.00062 0.00000 0.01395 0.01573 1.98192 D108 0.16535 0.00419 0.00000 0.10865 0.11090 0.27625 D109 2.95613 -0.00158 0.00000 -0.01006 -0.00986 2.94627 D110 -1.07060 -0.00081 0.00000 0.00515 0.00354 -1.06706 D111 -1.90368 -0.00105 0.00000 0.00918 0.00571 -1.89797 D112 -0.91352 -0.00658 0.00000 -0.11428 -0.10945 -1.02298 D113 2.29544 -0.00162 0.00000 0.00493 0.00112 2.29656 D114 -2.99759 -0.00715 0.00000 -0.11854 -0.11405 -3.11163 D115 0.30572 -0.00006 0.00000 -0.00038 0.00215 0.30787 D116 -0.65835 0.00582 0.00000 0.11812 0.11217 -0.54618 Item Value Threshold Converged? Maximum Force 0.008579 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.261944 0.001800 NO RMS Displacement 0.048701 0.001200 NO Predicted change in Energy=-1.764431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764972 -0.716173 1.107105 2 6 0 1.566602 -1.445425 0.250603 3 6 0 2.782846 -0.814992 -0.314022 4 6 0 2.663030 0.705436 -0.468175 5 6 0 1.262778 1.247552 -0.216010 6 6 0 0.636013 0.658937 0.904710 7 6 0 0.170400 -0.778766 -1.742282 8 6 0 -0.700864 -1.034917 -2.904038 9 8 0 -1.098251 0.207950 -3.470379 10 6 0 -0.606187 1.231600 -2.656668 11 6 0 0.394204 0.621365 -1.711149 12 1 0 0.170335 -1.217988 1.886060 13 1 0 1.446113 -2.540784 0.221932 14 1 0 3.628059 -1.047128 0.394634 15 1 0 3.058612 -1.281962 -1.297618 16 1 0 3.352630 1.211805 0.254302 17 1 0 3.028004 0.915922 -1.512700 18 1 0 1.148368 2.345564 -0.312784 19 1 0 -0.012581 1.262662 1.557207 20 1 0 1.004535 -1.491972 -1.710764 21 8 0 -1.152727 -2.023506 -3.458199 22 8 0 -0.979643 2.368261 -2.891803 23 1 0 1.368944 1.080080 -2.027037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381309 0.000000 3 C 2.470057 1.481721 0.000000 4 C 2.846947 2.518928 1.532912 0.000000 5 C 2.419641 2.749939 2.564040 1.522558 0.000000 6 C 1.395895 2.392110 2.875181 2.448627 1.412556 7 C 2.911433 2.522975 2.977602 3.168502 2.762021 8 C 4.282469 3.906620 4.346584 4.503115 4.036217 9 O 5.027820 4.866292 5.106067 4.838177 4.152848 10 C 4.454198 4.509955 4.600225 3.969147 3.074100 11 C 3.141502 3.081332 3.117803 2.588363 1.839014 12 H 1.100991 2.162408 3.439183 3.931350 3.419213 13 H 2.139319 1.102338 2.247767 3.534837 3.817970 14 H 2.968908 2.104517 1.127149 2.178808 3.351567 15 H 3.370993 2.156340 1.123196 2.189569 3.285322 16 H 3.337716 3.201684 2.180723 1.119791 2.142417 17 H 3.827326 3.289512 2.119669 1.126296 2.215266 18 H 3.396662 3.855376 3.558179 2.237939 1.108191 19 H 2.173239 3.396287 3.953802 3.401700 2.184277 20 H 2.932515 2.040844 2.360419 3.020469 3.131448 21 O 5.121395 4.635098 5.180259 5.563036 5.200603 22 O 5.343097 5.558982 5.561868 4.680601 3.666648 23 H 3.662534 3.406595 2.919732 2.060356 1.821850 6 7 8 9 10 6 C 0.000000 7 C 3.048008 0.000000 8 C 4.377550 1.474582 0.000000 9 O 4.727840 2.359959 1.422455 0.000000 10 C 3.815025 2.341102 2.281941 1.397181 0.000000 11 C 2.627280 1.418246 2.316339 2.343763 1.505714 12 H 2.168583 3.654830 4.872119 5.686304 5.219180 13 H 3.370558 2.930920 4.080299 5.259515 5.170024 14 H 3.481835 4.073553 5.442515 6.233102 5.694900 15 H 3.806090 2.965249 4.095764 4.921407 4.647124 16 H 2.847577 4.251506 5.608359 5.889934 4.913895 17 H 3.410503 3.330251 4.432387 4.621657 3.823042 18 H 2.142314 3.572300 4.643481 4.425732 3.132598 19 H 1.100413 3.884268 5.065107 5.250497 4.255593 20 H 3.406306 1.097924 2.131007 3.226096 3.302575 21 O 5.424949 2.498882 1.220075 2.232155 3.396598 22 O 4.466055 3.542284 3.414599 2.239589 1.219326 23 H 3.051179 2.230000 3.086495 2.988461 2.078590 11 12 13 14 15 11 C 0.000000 12 H 4.046387 0.000000 13 H 3.852596 2.479258 0.000000 14 H 4.204285 3.769536 2.649853 0.000000 15 H 3.300414 4.299075 2.548297 1.800870 0.000000 16 H 3.600542 4.323601 4.209249 2.279986 2.951911 17 H 2.657639 4.926603 4.178533 2.802063 2.208595 18 H 2.344580 4.300043 4.924527 4.261417 4.216383 19 H 3.355427 2.509029 4.286834 4.465530 4.904830 20 H 2.199704 3.702445 2.242836 3.393150 2.105713 21 O 3.527112 5.564212 4.534855 6.217198 4.790968 22 O 2.516554 6.083716 6.299076 6.610331 5.672130 23 H 1.122641 4.693624 4.263153 3.936128 2.994373 16 17 18 19 20 16 H 0.000000 17 H 1.820776 0.000000 18 H 2.542787 2.648907 0.000000 19 H 3.608987 4.334710 2.453028 0.000000 20 H 4.084782 3.151445 4.086774 4.393423 0.000000 21 O 6.674439 5.468428 5.854695 6.103534 2.826630 22 O 5.477587 4.480228 3.343694 4.685216 4.498134 23 H 3.026032 1.744697 2.142142 3.845615 2.616920 21 22 23 21 O 0.000000 22 O 4.431521 0.000000 23 H 4.247269 2.814799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137852 -0.546885 -1.349253 2 6 0 -2.020665 -1.326782 -0.215215 3 6 0 -2.300316 -0.723870 1.109093 4 6 0 -2.005614 0.779354 1.166439 5 6 0 -1.290865 1.320251 -0.064311 6 6 0 -1.809462 0.807752 -1.274153 7 6 0 0.445927 -0.827205 -0.037023 8 6 0 1.877308 -1.179696 -0.001074 9 8 0 2.647871 0.012723 0.086943 10 6 0 1.774658 1.099936 -0.000134 11 6 0 0.373822 0.574213 0.168530 12 1 0 -2.405003 -0.997612 -2.317580 13 1 0 -1.995028 -2.422752 -0.330719 14 1 0 -3.395080 -0.892051 1.318078 15 1 0 -1.738338 -1.258464 1.921471 16 1 0 -2.965330 1.346590 1.271887 17 1 0 -1.407491 0.916985 2.110816 18 1 0 -1.071929 2.406548 -0.053741 19 1 0 -1.871882 1.449429 -2.165929 20 1 0 -0.146848 -1.525187 0.568680 21 8 0 2.525817 -2.212279 -0.043367 22 8 0 2.265674 2.211184 -0.103987 23 1 0 0.040378 1.021077 1.142927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3047700 0.6389405 0.5135364 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 453.7930061543 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.010930 0.009968 0.003387 Ang= 1.74 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) = 0.443186146941E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003245568 -0.000951680 -0.000074098 2 6 -0.001768430 -0.000825956 0.020623082 3 6 -0.004254786 0.003324961 -0.000307088 4 6 0.003811756 -0.008607862 0.002030499 5 6 -0.005715485 -0.004272553 0.013219584 6 6 -0.004446124 0.002634546 0.004982330 7 6 0.036115004 0.002101974 -0.037142304 8 6 -0.024469012 0.000496686 0.020788726 9 8 -0.003402523 0.000441246 0.001847833 10 6 -0.010201432 -0.001015179 0.011442181 11 6 0.024085483 0.008046538 -0.000205167 12 1 -0.003111265 -0.000353269 -0.002548381 13 1 0.004029123 0.000158623 -0.003301359 14 1 0.000036017 -0.000293635 -0.000124181 15 1 -0.000262084 0.000115710 -0.000047615 16 1 0.000667033 0.000776209 -0.000013894 17 1 0.002308259 0.007749437 0.003383581 18 1 0.002079150 0.001267303 -0.001770468 19 1 -0.003370271 -0.001139750 -0.002163488 20 1 -0.007850754 -0.004173964 0.001892436 21 8 0.003101562 -0.001106598 -0.002870359 22 8 0.000413293 0.001373709 -0.000727696 23 1 -0.004548945 -0.005746497 -0.028914154 ------------------------------------------------------------------- Cartesian Forces: Max 0.037142304 RMS 0.009778174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007645755 RMS 0.002009650 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 --- -0.02933 -0.00199 0.00134 0.00355 0.00516 Eigenvalues --- 0.00595 0.00758 0.00957 0.01121 0.01340 Eigenvalues --- 0.01385 0.01516 0.01786 0.01843 0.02022 Eigenvalues --- 0.02269 0.02506 0.02780 0.02901 0.03148 Eigenvalues --- 0.03282 0.03306 0.03423 0.03652 0.03955 Eigenvalues --- 0.04221 0.04751 0.05064 0.05232 0.06745 Eigenvalues --- 0.07285 0.07806 0.08548 0.09943 0.10157 Eigenvalues --- 0.11171 0.13082 0.14920 0.15705 0.17680 Eigenvalues --- 0.20624 0.25022 0.25599 0.26493 0.28117 Eigenvalues --- 0.29131 0.30916 0.31798 0.32192 0.32338 Eigenvalues --- 0.32727 0.33831 0.35083 0.35518 0.35752 Eigenvalues --- 0.37476 0.37942 0.38126 0.42165 0.52836 Eigenvalues --- 0.63523 1.16259 1.171661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 D97 1 0.44759 0.39556 0.21304 0.18860 0.17999 A58 D100 A39 D112 R7 1 0.17096 -0.16814 -0.13857 0.13622 0.13259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01762 -0.03311 0.00261 -0.02933 2 R2 0.00059 0.04412 0.01376 -0.00199 3 R3 -0.00038 0.00240 0.00272 0.00134 4 R4 -0.00839 -0.01776 0.00995 0.00355 5 R5 -0.14889 0.44759 -0.00966 0.00516 6 R6 0.00081 -0.00482 0.01292 0.00595 7 R7 0.11187 0.13259 0.00620 0.00758 8 R8 -0.00254 -0.00334 -0.00390 0.00957 9 R9 -0.00041 0.00270 -0.00692 0.01121 10 R10 -0.00020 -0.00072 -0.00349 0.01340 11 R11 0.00426 -0.01773 0.00297 0.01385 12 R12 -0.00003 0.00469 0.00132 0.01516 13 R13 -0.00132 0.00769 0.00026 0.01786 14 R14 -0.00263 -0.04773 0.00103 0.01843 15 R15 -0.13732 0.39556 -0.00416 0.02022 16 R16 0.00051 -0.00868 0.00028 0.02269 17 R17 0.16082 0.08394 0.00125 0.02506 18 R18 -0.00035 0.00273 -0.00052 0.02780 19 R19 -0.00464 -0.00332 0.00317 0.02901 20 R20 0.01284 -0.06752 0.00159 0.03148 21 R21 -0.00920 -0.03432 -0.00102 0.03282 22 R22 -0.00392 0.00553 0.00047 0.03306 23 R23 -0.00002 -0.00073 -0.00126 0.03423 24 R24 0.00829 -0.00010 0.00085 0.03652 25 R25 -0.00128 0.00459 -0.00001 0.03955 26 R26 0.00002 -0.00017 -0.00029 0.04221 27 R27 0.00039 -0.05041 -0.00046 0.04751 28 R28 0.19392 0.04180 0.00008 0.05064 29 A1 0.00389 0.01389 -0.00004 0.05232 30 A2 -0.00314 0.00559 -0.00028 0.06745 31 A3 -0.00058 -0.02083 -0.00003 0.07285 32 A4 0.00294 0.03041 0.00097 0.07806 33 A5 -0.04397 -0.02882 -0.00049 0.08548 34 A6 -0.01337 0.00583 -0.00049 0.09943 35 A7 -0.01679 -0.10777 0.00012 0.10157 36 A8 0.04719 -0.05649 -0.00015 0.11171 37 A9 0.00484 -0.00201 0.00019 0.13082 38 A10 0.04070 0.00563 -0.00002 0.14920 39 A11 0.01542 -0.03095 -0.00043 0.15705 40 A12 -0.00311 -0.01724 0.00465 0.17680 41 A13 -0.01412 0.01470 0.00027 0.20624 42 A14 0.00409 -0.00788 -0.00065 0.25022 43 A15 0.00366 -0.00129 0.00223 0.25599 44 A16 0.00191 -0.01559 0.00333 0.26493 45 A17 0.00651 0.00639 0.00188 0.28117 46 A18 -0.00143 0.00197 -0.00179 0.29131 47 A19 0.00919 0.00808 -0.00081 0.30916 48 A20 0.00001 -0.00771 0.00116 0.31798 49 A21 0.00325 0.02117 -0.00074 0.32192 50 A22 -0.00382 -0.00685 0.00027 0.32338 51 A23 -0.00690 -0.00330 0.00007 0.32727 52 A24 -0.00197 -0.01242 -0.00090 0.33831 53 A25 0.00109 0.03983 0.00011 0.35083 54 A26 0.03350 -0.03674 0.00056 0.35518 55 A27 -0.00886 0.01320 -0.00391 0.35752 56 A28 0.04678 0.00227 0.00090 0.37476 57 A29 -0.02628 -0.02098 0.00255 0.37942 58 A30 -0.00041 0.02477 -0.00122 0.38126 59 A31 -0.01588 -0.07504 0.00447 0.42165 60 A32 0.00438 -0.04739 0.00123 0.52836 61 A33 -0.01434 -0.01762 0.00035 0.63523 62 A34 -0.01439 0.00428 0.00027 1.16259 63 A35 0.00936 -0.01496 0.00186 1.17166 64 A36 0.00544 0.00971 0.000001000.00000 65 A37 -0.01771 0.01431 0.000001000.00000 66 A38 0.01540 -0.02831 0.000001000.00000 67 A39 0.12094 -0.13857 0.000001000.00000 68 A40 0.00662 0.01346 0.000001000.00000 69 A41 -0.05595 0.10627 0.000001000.00000 70 A42 0.02993 0.01154 0.000001000.00000 71 A43 -0.00649 -0.00313 0.000001000.00000 72 A44 0.00238 0.00291 0.000001000.00000 73 A45 0.00372 0.00020 0.000001000.00000 74 A46 0.00569 -0.01500 0.000001000.00000 75 A47 -0.00235 0.00169 0.000001000.00000 76 A48 -0.00045 0.00210 0.000001000.00000 77 A49 0.00090 -0.00274 0.000001000.00000 78 A50 -0.00559 -0.00896 0.000001000.00000 79 A51 -0.05207 0.00805 0.000001000.00000 80 A52 0.13419 -0.10967 0.000001000.00000 81 A53 -0.00966 0.00399 0.000001000.00000 82 A54 -0.00713 0.03802 0.000001000.00000 83 A55 0.00158 0.06551 0.000001000.00000 84 A56 0.03779 0.00887 0.000001000.00000 85 A57 -0.14944 0.21304 0.000001000.00000 86 A58 -0.13337 0.17096 0.000001000.00000 87 A59 -0.08564 -0.03528 0.000001000.00000 88 A60 -0.15377 0.11344 0.000001000.00000 89 D1 0.01323 -0.10425 0.000001000.00000 90 D2 -0.01640 -0.02519 0.000001000.00000 91 D3 -0.00725 0.02571 0.000001000.00000 92 D4 -0.03008 -0.06193 0.000001000.00000 93 D5 0.01547 -0.12298 0.000001000.00000 94 D6 -0.01416 -0.04392 0.000001000.00000 95 D7 -0.00502 0.00698 0.000001000.00000 96 D8 -0.02784 -0.08066 0.000001000.00000 97 D9 -0.00002 -0.00294 0.000001000.00000 98 D10 0.00554 -0.01483 0.000001000.00000 99 D11 -0.00211 0.01432 0.000001000.00000 100 D12 0.00345 0.00243 0.000001000.00000 101 D13 -0.00993 0.11405 0.000001000.00000 102 D14 -0.01323 0.09817 0.000001000.00000 103 D15 -0.01071 0.09538 0.000001000.00000 104 D16 -0.03366 0.05141 0.000001000.00000 105 D17 -0.03696 0.03552 0.000001000.00000 106 D18 -0.03444 0.03273 0.000001000.00000 107 D19 0.01396 -0.01954 0.000001000.00000 108 D20 0.01065 -0.03542 0.000001000.00000 109 D21 0.01317 -0.03822 0.000001000.00000 110 D22 -0.00616 -0.00310 0.000001000.00000 111 D23 -0.00947 -0.01898 0.000001000.00000 112 D24 -0.00695 -0.02178 0.000001000.00000 113 D25 0.25781 -0.01041 0.000001000.00000 114 D26 0.03549 0.01778 0.000001000.00000 115 D27 0.02338 0.10039 0.000001000.00000 116 D28 0.25499 -0.03589 0.000001000.00000 117 D29 0.03266 -0.00770 0.000001000.00000 118 D30 0.02056 0.07491 0.000001000.00000 119 D31 0.23617 -0.01527 0.000001000.00000 120 D32 0.01385 0.01293 0.000001000.00000 121 D33 0.00174 0.09553 0.000001000.00000 122 D34 0.02533 0.10608 0.000001000.00000 123 D35 0.00380 0.08274 0.000001000.00000 124 D36 0.00519 0.08230 0.000001000.00000 125 D37 0.00200 -0.02709 0.000001000.00000 126 D38 0.00330 -0.03605 0.000001000.00000 127 D39 0.00273 -0.04294 0.000001000.00000 128 D40 0.00445 -0.01582 0.000001000.00000 129 D41 0.00574 -0.02478 0.000001000.00000 130 D42 0.00517 -0.03167 0.000001000.00000 131 D43 0.00138 -0.01279 0.000001000.00000 132 D44 0.00268 -0.02176 0.000001000.00000 133 D45 0.00211 -0.02864 0.000001000.00000 134 D46 0.01269 -0.05944 0.000001000.00000 135 D47 0.02435 -0.03060 0.000001000.00000 136 D48 0.00322 0.04101 0.000001000.00000 137 D49 0.01349 0.01769 0.000001000.00000 138 D50 0.00951 -0.04993 0.000001000.00000 139 D51 0.02117 -0.02109 0.000001000.00000 140 D52 0.00005 0.05052 0.000001000.00000 141 D53 0.01031 0.02720 0.000001000.00000 142 D54 0.01851 -0.02818 0.000001000.00000 143 D55 0.03017 0.00066 0.000001000.00000 144 D56 0.00905 0.07227 0.000001000.00000 145 D57 0.01931 0.04895 0.000001000.00000 146 D58 -0.00984 -0.03203 0.000001000.00000 147 D59 -0.01930 -0.05460 0.000001000.00000 148 D60 -0.00909 -0.03596 0.000001000.00000 149 D61 -0.00526 0.08258 0.000001000.00000 150 D62 -0.01101 0.09572 0.000001000.00000 151 D63 0.02031 0.04622 0.000001000.00000 152 D64 0.01455 0.05937 0.000001000.00000 153 D65 0.00805 -0.01287 0.000001000.00000 154 D66 0.00229 0.00027 0.000001000.00000 155 D67 0.06594 0.09674 0.000001000.00000 156 D68 0.06019 0.10988 0.000001000.00000 157 D69 0.00344 0.01857 0.000001000.00000 158 D70 -0.18194 0.02712 0.000001000.00000 159 D71 -0.03744 0.01428 0.000001000.00000 160 D72 -0.00296 -0.00150 0.000001000.00000 161 D73 -0.18834 0.00704 0.000001000.00000 162 D74 -0.04384 -0.00579 0.000001000.00000 163 D75 0.00736 0.00379 0.000001000.00000 164 D76 -0.17802 0.01233 0.000001000.00000 165 D77 -0.03352 -0.00050 0.000001000.00000 166 D78 -0.01895 0.00818 0.000001000.00000 167 D79 -0.00258 -0.02865 0.000001000.00000 168 D80 -0.07510 -0.04718 0.000001000.00000 169 D81 -0.05873 -0.08401 0.000001000.00000 170 D82 -0.02958 0.02664 0.000001000.00000 171 D83 -0.01320 -0.01019 0.000001000.00000 172 D84 -0.25157 0.02194 0.000001000.00000 173 D85 -0.22183 0.02359 0.000001000.00000 174 D86 -0.02264 -0.00748 0.000001000.00000 175 D87 0.00709 -0.00582 0.000001000.00000 176 D88 -0.02410 -0.11660 0.000001000.00000 177 D89 0.00563 -0.11494 0.000001000.00000 178 D90 -0.02663 -0.00079 0.000001000.00000 179 D91 0.12379 -0.00941 0.000001000.00000 180 D92 0.13490 -0.12772 0.000001000.00000 181 D93 -0.12515 0.01129 0.000001000.00000 182 D94 0.02527 0.00267 0.000001000.00000 183 D95 0.03638 -0.11565 0.000001000.00000 184 D96 -0.17402 0.18860 0.000001000.00000 185 D97 -0.02361 0.17999 0.000001000.00000 186 D98 -0.01250 0.06167 0.000001000.00000 187 D99 0.07390 -0.02761 0.000001000.00000 188 D100 0.09439 -0.16814 0.000001000.00000 189 D101 0.00996 0.00851 0.000001000.00000 190 D102 -0.01289 0.00727 0.000001000.00000 191 D103 0.00664 -0.00979 0.000001000.00000 192 D104 -0.01477 0.00184 0.000001000.00000 193 D105 0.15337 -0.00306 0.000001000.00000 194 D106 -0.01816 0.00209 0.000001000.00000 195 D107 -0.03110 0.08774 0.000001000.00000 196 D108 0.18018 -0.01792 0.000001000.00000 197 D109 0.00865 -0.01277 0.000001000.00000 198 D110 -0.00429 0.07288 0.000001000.00000 199 D111 -0.06850 0.07670 0.000001000.00000 200 D112 -0.24624 0.13622 0.000001000.00000 201 D113 -0.05234 -0.00956 0.000001000.00000 202 D114 -0.23009 0.04996 0.000001000.00000 203 D115 0.00776 0.03531 0.000001000.00000 204 D116 0.20187 -0.09133 0.000001000.00000 RFO step: Lambda0=2.311986546D-04 Lambda=-2.50381308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.05415136 RMS(Int)= 0.01961911 Iteration 2 RMS(Cart)= 0.01525876 RMS(Int)= 0.00336805 Iteration 3 RMS(Cart)= 0.00048334 RMS(Int)= 0.00334482 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00334482 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00334482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 0.00196 0.00000 0.00213 -0.00015 2.61014 R2 2.63786 -0.00076 0.00000 0.00236 0.00111 2.63897 R3 2.08057 0.00004 0.00000 0.00037 0.00037 2.08094 R4 2.80005 -0.00079 0.00000 -0.00351 -0.00210 2.79795 R5 4.76773 0.00263 0.00000 -0.03314 -0.03490 4.73284 R6 2.08312 -0.00051 0.00000 -0.00216 -0.00216 2.08096 R7 3.85664 0.00328 0.00000 0.05339 0.06013 3.91677 R8 2.89678 0.00027 0.00000 -0.00146 -0.00383 2.89295 R9 2.13000 0.00001 0.00000 0.00035 0.00035 2.13035 R10 2.12253 -0.00007 0.00000 0.00068 0.00068 2.12321 R11 2.87722 0.00426 0.00000 0.00857 0.00322 2.88043 R12 2.11610 0.00075 0.00000 0.00135 0.00135 2.11745 R13 2.12839 0.00338 0.00000 -0.00056 -0.00070 2.12770 R14 2.66934 0.00381 0.00000 0.00890 0.00977 2.67911 R15 3.47523 -0.00055 0.00000 -0.02497 -0.02909 3.44614 R16 2.09418 0.00120 0.00000 0.00054 0.00054 2.09471 R17 3.44280 0.00752 0.00000 0.14518 0.14603 3.58883 R18 2.07948 0.00008 0.00000 -0.00046 -0.00046 2.07902 R19 2.78656 -0.00127 0.00000 -0.01372 -0.01043 2.77613 R20 2.68010 0.00102 0.00000 -0.00814 -0.00191 2.67819 R21 2.07478 -0.00122 0.00000 -0.00805 -0.00924 2.06554 R22 2.68805 0.00168 0.00000 0.01083 0.00840 2.69645 R23 2.30561 0.00105 0.00000 -0.00108 -0.00108 2.30453 R24 2.64029 0.00100 0.00000 0.00195 -0.00363 2.63666 R25 2.84539 -0.00037 0.00000 0.00405 0.00460 2.84998 R26 2.30419 0.00129 0.00000 0.00027 0.00027 2.30446 R27 2.12148 0.00211 0.00000 0.00092 0.00372 2.12520 R28 3.29700 0.00410 0.00000 0.07363 0.07629 3.37329 A1 2.07578 0.00097 0.00000 0.01077 0.00835 2.08413 A2 2.10774 -0.00042 0.00000 -0.00550 -0.00435 2.10338 A3 2.09634 -0.00059 0.00000 -0.00623 -0.00496 2.09138 A4 2.08061 0.00115 0.00000 0.00669 0.00670 2.08732 A5 1.59993 -0.00225 0.00000 -0.05388 -0.05150 1.54842 A6 2.06837 -0.00024 0.00000 0.00261 0.00361 2.07198 A7 2.03547 -0.00291 0.00000 -0.04811 -0.04608 1.98939 A8 1.61163 0.00002 0.00000 0.00027 -0.00073 1.61090 A9 2.09739 -0.00029 0.00000 -0.00020 -0.00191 2.09547 A10 1.43997 0.00065 0.00000 0.00185 0.00101 1.44098 A11 1.75334 0.00014 0.00000 0.02172 0.02109 1.77443 A12 1.49296 0.00001 0.00000 0.01419 0.01310 1.50606 A13 1.97814 0.00086 0.00000 0.00933 0.01021 1.98835 A14 1.86326 -0.00042 0.00000 -0.00078 -0.00034 1.86292 A15 1.93728 -0.00022 0.00000 -0.00220 -0.00316 1.93412 A16 1.90298 -0.00020 0.00000 0.00012 -0.00043 1.90255 A17 1.92143 -0.00023 0.00000 -0.00567 -0.00567 1.91576 A18 1.85547 0.00016 0.00000 -0.00123 -0.00111 1.85436 A19 1.99148 -0.00068 0.00000 0.00456 0.00325 1.99473 A20 1.91293 0.00002 0.00000 -0.00267 -0.00240 1.91053 A21 1.82688 0.00131 0.00000 0.01433 0.01649 1.84337 A22 1.87391 0.00053 0.00000 -0.00019 -0.00027 1.87364 A23 1.96608 -0.00101 0.00000 -0.01433 -0.01549 1.95059 A24 1.89050 -0.00015 0.00000 -0.00186 -0.00171 1.88879 A25 1.97262 0.00053 0.00000 0.00958 0.01059 1.98321 A26 1.75023 0.00007 0.00000 0.00411 0.00563 1.75586 A27 2.01891 0.00019 0.00000 -0.00016 -0.00044 2.01848 A28 1.31713 0.00022 0.00000 0.01999 0.02102 1.33814 A29 1.86878 -0.00079 0.00000 -0.02126 -0.02232 1.84646 A30 2.02233 0.00017 0.00000 0.00799 0.00726 2.02959 A31 2.45947 -0.00057 0.00000 -0.02370 -0.02597 2.43350 A32 1.79017 -0.00047 0.00000 -0.00626 -0.00699 1.78318 A33 1.58109 -0.00058 0.00000 -0.01388 -0.01324 1.56785 A34 2.07664 -0.00086 0.00000 0.00064 0.00146 2.07810 A35 2.10475 0.00016 0.00000 -0.00127 -0.00181 2.10294 A36 2.09828 0.00066 0.00000 -0.00102 -0.00151 2.09676 A37 2.69842 -0.00070 0.00000 -0.06372 -0.07445 2.62397 A38 1.72763 0.00039 0.00000 0.04172 0.03924 1.76687 A39 0.90872 0.00031 0.00000 0.04034 0.04428 0.95300 A40 1.85670 0.00042 0.00000 0.02774 0.02001 1.87671 A41 1.93764 0.00084 0.00000 0.00984 0.02255 1.96019 A42 2.11856 0.00061 0.00000 0.02207 0.01972 2.13828 A43 1.90389 -0.00046 0.00000 -0.01552 -0.00928 1.89461 A44 2.37090 0.00001 0.00000 0.01484 0.01173 2.38262 A45 2.00829 0.00044 0.00000 0.00058 -0.00247 2.00582 A46 1.88587 0.00019 0.00000 0.00198 -0.00007 1.88581 A47 1.87840 -0.00059 0.00000 0.00618 0.00875 1.88716 A48 2.05195 0.00063 0.00000 -0.00032 -0.00154 2.05041 A49 2.34955 -0.00002 0.00000 -0.00416 -0.00549 2.34406 A50 2.01366 -0.00059 0.00000 -0.03655 -0.03553 1.97813 A51 2.32723 -0.00172 0.00000 -0.00875 -0.02464 2.30259 A52 1.24460 0.00362 0.00000 0.08143 0.08403 1.32862 A53 1.85613 0.00017 0.00000 -0.01432 -0.01223 1.84390 A54 2.13438 -0.00024 0.00000 -0.00176 -0.00438 2.13000 A55 1.80758 0.00053 0.00000 0.04162 0.04354 1.85111 A56 1.55363 0.00153 0.00000 0.05203 0.05225 1.60589 A57 1.79467 0.00025 0.00000 -0.04677 -0.05044 1.74423 A58 1.27370 -0.00365 0.00000 -0.07123 -0.07320 1.20050 A59 1.33976 -0.00086 0.00000 -0.05666 -0.05755 1.28221 A60 2.35215 -0.00302 0.00000 -0.09759 -0.10096 2.25120 D1 0.59021 -0.00188 0.00000 -0.04265 -0.04366 0.54655 D2 -1.04371 -0.00071 0.00000 -0.01311 -0.01396 -1.05766 D3 -2.83888 0.00044 0.00000 -0.00807 -0.00974 -2.84862 D4 -1.09392 -0.00156 0.00000 -0.01899 -0.02019 -1.11410 D5 -2.63891 -0.00244 0.00000 -0.05566 -0.05577 -2.69468 D6 2.01036 -0.00127 0.00000 -0.02612 -0.02606 1.98430 D7 0.21519 -0.00013 0.00000 -0.02108 -0.02185 0.19334 D8 1.96015 -0.00213 0.00000 -0.03200 -0.03229 1.92786 D9 0.06661 0.00031 0.00000 0.01307 0.01356 0.08017 D10 3.11838 -0.00020 0.00000 -0.00807 -0.00776 3.11062 D11 -2.98804 0.00087 0.00000 0.02597 0.02556 -2.96248 D12 0.06373 0.00035 0.00000 0.00482 0.00423 0.06796 D13 -0.50858 0.00214 0.00000 0.02956 0.02859 -0.47999 D14 1.58679 0.00212 0.00000 0.03475 0.03398 1.62076 D15 -2.68141 0.00195 0.00000 0.03172 0.03085 -2.65056 D16 1.11849 -0.00036 0.00000 -0.03166 -0.03064 1.08785 D17 -3.06933 -0.00037 0.00000 -0.02646 -0.02525 -3.09458 D18 -1.05434 -0.00054 0.00000 -0.02950 -0.02838 -1.08272 D19 2.92538 -0.00023 0.00000 -0.00610 -0.00674 2.91864 D20 -1.26244 -0.00025 0.00000 -0.00091 -0.00135 -1.26380 D21 0.75254 -0.00042 0.00000 -0.00394 -0.00448 0.74806 D22 1.52259 -0.00071 0.00000 -0.02402 -0.02323 1.49936 D23 -2.66524 -0.00073 0.00000 -0.01882 -0.01784 -2.68307 D24 -0.65025 -0.00089 0.00000 -0.02186 -0.02097 -0.67121 D25 -2.08555 0.00765 0.00000 0.33093 0.32315 -1.76240 D26 1.10007 0.00172 0.00000 0.03205 0.03097 1.13103 D27 -3.03565 0.00209 0.00000 0.01355 0.01424 -3.02141 D28 2.11495 0.00664 0.00000 0.32762 0.31895 2.43390 D29 -0.98262 0.00071 0.00000 0.02874 0.02677 -0.95585 D30 1.16485 0.00108 0.00000 0.01024 0.01004 1.17489 D31 -0.00158 0.00690 0.00000 0.32429 0.31760 0.31602 D32 -3.09915 0.00097 0.00000 0.02541 0.02542 -3.07373 D33 -0.95169 0.00135 0.00000 0.00691 0.00870 -0.94299 D34 0.11851 0.00217 0.00000 0.01249 0.01306 0.13157 D35 -1.95825 0.00092 0.00000 0.01017 0.01033 -1.94792 D36 2.20878 0.00133 0.00000 0.01354 0.01502 2.22380 D37 -0.15321 -0.00056 0.00000 0.00896 0.01005 -0.14316 D38 1.94867 -0.00032 0.00000 0.00985 0.01014 1.95881 D39 -2.31022 0.00019 0.00000 0.01396 0.01572 -2.29450 D40 -2.22581 -0.00043 0.00000 0.00398 0.00428 -2.22152 D41 -0.12393 -0.00020 0.00000 0.00487 0.00437 -0.11956 D42 1.90036 0.00032 0.00000 0.00898 0.00996 1.91032 D43 2.02820 -0.00038 0.00000 0.00860 0.00904 2.03724 D44 -2.15311 -0.00014 0.00000 0.00949 0.00913 -2.14398 D45 -0.12882 0.00037 0.00000 0.01360 0.01472 -0.11410 D46 0.74398 -0.00104 0.00000 -0.03469 -0.03584 0.70814 D47 -1.23974 -0.00038 0.00000 -0.01610 -0.01722 -1.25696 D48 3.13360 0.00006 0.00000 -0.01109 -0.01213 3.12147 D49 -1.69187 -0.00055 0.00000 -0.01679 -0.01645 -1.70833 D50 -1.37957 -0.00101 0.00000 -0.03409 -0.03468 -1.41425 D51 2.91991 -0.00034 0.00000 -0.01551 -0.01606 2.90384 D52 1.01005 0.00010 0.00000 -0.01050 -0.01097 0.99908 D53 2.46777 -0.00052 0.00000 -0.01620 -0.01530 2.45247 D54 2.82382 -0.00057 0.00000 -0.02320 -0.02340 2.80042 D55 0.84011 0.00010 0.00000 -0.00461 -0.00479 0.83532 D56 -1.06974 0.00054 0.00000 0.00040 0.00031 -1.06944 D57 0.38797 -0.00008 0.00000 -0.00530 -0.00402 0.38395 D58 1.78081 -0.00087 0.00000 0.00221 -0.00020 1.78061 D59 -0.39245 -0.00032 0.00000 -0.00462 -0.00603 -0.39849 D60 -2.46257 -0.00027 0.00000 0.00551 0.00461 -2.45796 D61 -0.72762 0.00148 0.00000 0.02549 0.02481 -0.70281 D62 2.50345 0.00203 0.00000 0.04657 0.04607 2.54952 D63 1.18305 0.00138 0.00000 0.02304 0.02387 1.20692 D64 -1.86906 0.00192 0.00000 0.04412 0.04513 -1.82393 D65 -3.11569 0.00037 0.00000 0.00553 0.00440 -3.11129 D66 0.11538 0.00091 0.00000 0.02661 0.02566 0.14104 D67 0.93400 0.00222 0.00000 0.05843 0.05834 0.99234 D68 -2.11811 0.00276 0.00000 0.07951 0.07960 -2.03851 D69 1.24268 0.00070 0.00000 0.01024 0.00801 1.25069 D70 -2.40237 -0.00509 0.00000 -0.15966 -0.16087 -2.56324 D71 -0.81032 -0.00040 0.00000 -0.02186 -0.02024 -0.83056 D72 -0.81913 0.00037 0.00000 0.00564 0.00208 -0.81705 D73 1.81901 -0.00542 0.00000 -0.16426 -0.16681 1.65220 D74 -2.87213 -0.00073 0.00000 -0.02645 -0.02617 -2.89830 D75 -2.95579 0.00077 0.00000 0.00945 0.00720 -2.94859 D76 -0.31766 -0.00502 0.00000 -0.16045 -0.16169 -0.47934 D77 1.27439 -0.00033 0.00000 -0.02265 -0.02105 1.25334 D78 2.31379 -0.00035 0.00000 -0.01618 -0.01393 2.29986 D79 -0.23366 -0.00018 0.00000 0.00387 0.00271 -0.23095 D80 0.41552 -0.00138 0.00000 -0.05226 -0.05109 0.36442 D81 -2.13194 -0.00121 0.00000 -0.03221 -0.03445 -2.16639 D82 -1.93748 -0.00001 0.00000 -0.01475 -0.01325 -1.95073 D83 1.79825 0.00015 0.00000 0.00530 0.00340 1.80165 D84 3.08506 -0.00656 0.00000 -0.27997 -0.26710 2.81796 D85 -0.03867 -0.00589 0.00000 -0.27206 -0.26525 -0.30392 D86 -0.10186 -0.00046 0.00000 0.02768 0.03363 -0.06823 D87 3.05760 0.00021 0.00000 0.03559 0.03548 3.09308 D88 -2.44032 -0.00227 0.00000 -0.03191 -0.03014 -2.47045 D89 0.71915 -0.00159 0.00000 -0.02400 -0.02829 0.69085 D90 -0.16358 -0.00124 0.00000 -0.02008 -0.01577 -0.17934 D91 -2.93082 0.00355 0.00000 0.10270 0.11190 -2.81891 D92 1.28711 0.00285 0.00000 0.05975 0.06625 1.35336 D93 2.99769 -0.00385 0.00000 -0.15076 -0.16324 2.83445 D94 0.23045 0.00094 0.00000 -0.02798 -0.03557 0.19488 D95 -1.83481 0.00023 0.00000 -0.07092 -0.08123 -1.91603 D96 -1.04947 -0.00169 0.00000 -0.08979 -0.08963 -1.13910 D97 2.46647 0.00310 0.00000 0.03299 0.03804 2.50452 D98 0.40122 0.00240 0.00000 -0.00995 -0.00762 0.39360 D99 -2.75861 0.00233 0.00000 0.14702 0.15112 -2.60749 D100 1.32482 0.00027 0.00000 0.07526 0.07563 1.40045 D101 -0.08159 -0.00009 0.00000 -0.01718 -0.01864 -0.10023 D102 3.04626 -0.00061 0.00000 -0.02306 -0.01986 3.02640 D103 0.22370 0.00059 0.00000 0.00008 -0.00252 0.22118 D104 -2.99222 0.00081 0.00000 0.01912 0.02040 -2.97181 D105 -2.95796 0.00470 0.00000 0.18485 0.19031 -2.76765 D106 -0.28793 -0.00083 0.00000 0.02085 0.02602 -0.26191 D107 1.98192 -0.00072 0.00000 0.03512 0.03976 2.02168 D108 0.27625 0.00439 0.00000 0.16074 0.16144 0.43769 D109 2.94627 -0.00115 0.00000 -0.00325 -0.00285 2.94342 D110 -1.06706 -0.00103 0.00000 0.01102 0.01089 -1.05617 D111 -1.89797 -0.00133 0.00000 -0.00169 -0.00575 -1.90372 D112 -1.02298 -0.00488 0.00000 -0.09803 -0.09508 -1.11806 D113 2.29656 -0.00186 0.00000 -0.01733 -0.02457 2.27199 D114 -3.11163 -0.00541 0.00000 -0.11366 -0.11391 3.05764 D115 0.30787 0.00022 0.00000 -0.00277 -0.00138 0.30649 D116 -0.54618 0.00467 0.00000 0.09929 0.09423 -0.45195 Item Value Threshold Converged? Maximum Force 0.007646 0.000450 NO RMS Force 0.002010 0.000300 NO Maximum Displacement 0.359166 0.001800 NO RMS Displacement 0.066445 0.001200 NO Predicted change in Energy=-2.229403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714969 -0.735746 1.026647 2 6 0 1.584513 -1.458523 0.233377 3 6 0 2.814920 -0.813528 -0.278765 4 6 0 2.697574 0.703830 -0.444477 5 6 0 1.288487 1.249358 -0.243879 6 6 0 0.591341 0.641354 0.830487 7 6 0 0.258255 -0.749119 -1.769210 8 6 0 -0.747020 -1.035489 -2.801469 9 8 0 -1.197500 0.201432 -3.352043 10 6 0 -0.616908 1.237506 -2.619781 11 6 0 0.477496 0.651046 -1.763715 12 1 0 0.054575 -1.248365 1.743388 13 1 0 1.478549 -2.553904 0.194031 14 1 0 3.632984 -1.039680 0.463198 15 1 0 3.134571 -1.278262 -1.250475 16 1 0 3.362266 1.213258 0.299966 17 1 0 3.088676 0.927195 -1.476398 18 1 0 1.181426 2.348533 -0.339105 19 1 0 -0.117157 1.229564 1.432493 20 1 0 1.077970 -1.472127 -1.776390 21 8 0 -1.277716 -2.029356 -3.268137 22 8 0 -1.023967 2.368539 -2.825136 23 1 0 1.437888 1.106004 -2.131684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381228 0.000000 3 C 2.473852 1.480612 0.000000 4 C 2.857850 2.524710 1.530884 0.000000 5 C 2.425654 2.765506 2.566459 1.524259 0.000000 6 C 1.396484 2.398419 2.879484 2.462855 1.417725 7 C 2.832946 2.504510 2.960087 3.133090 2.716969 8 C 4.108738 3.850362 4.370437 4.521711 3.988117 9 O 4.869166 4.832214 5.155066 4.886507 4.115698 10 C 4.354774 4.500593 4.632984 4.000318 3.045584 11 C 3.125013 3.108721 3.132668 2.583006 1.823619 12 H 1.101189 2.159863 3.449303 3.947564 3.422044 13 H 2.140561 1.101197 2.244623 3.536459 3.833104 14 H 2.987417 2.103445 1.127334 2.176854 3.352062 15 H 3.366612 2.153367 1.123555 2.183870 3.287875 16 H 3.366729 3.209869 2.177700 1.120504 2.144209 17 H 3.829503 3.298104 2.130583 1.125928 2.205351 18 H 3.405236 3.870903 3.559574 2.239387 1.108474 19 H 2.172462 3.399908 3.962285 3.423758 2.187795 20 H 2.920795 2.072664 2.386133 3.021903 3.130398 21 O 4.908095 4.558377 5.211934 5.589838 5.146018 22 O 5.243731 5.550232 5.598804 4.721087 3.641826 23 H 3.726891 3.491678 3.002355 2.143647 1.899126 6 7 8 9 10 6 C 0.000000 7 C 2.966949 0.000000 8 C 4.218307 1.469062 0.000000 9 O 4.570235 2.351198 1.426899 0.000000 10 C 3.704000 2.331536 2.283954 1.395258 0.000000 11 C 2.596717 1.417236 2.328255 2.351713 1.508146 12 H 2.166228 3.553741 4.619912 5.443622 5.066328 13 H 3.376668 2.932692 4.028865 5.227596 5.165585 14 H 3.494620 4.056706 5.462829 6.279332 5.722929 15 H 3.805699 2.970231 4.187036 5.037155 4.719924 16 H 2.878638 4.215127 5.618006 5.928949 4.935518 17 H 3.411760 3.302582 4.507827 4.734562 3.890369 18 H 2.151884 3.534528 4.608008 4.398537 3.109641 19 H 1.100169 3.782462 4.842894 5.011585 4.082981 20 H 3.391080 1.093035 2.138230 3.234385 3.305455 21 O 5.236868 2.498999 1.219504 2.233807 3.395501 22 O 4.353845 3.532543 3.415358 2.236984 1.219468 23 H 3.115606 2.228094 3.131841 3.041841 2.116062 11 12 13 14 15 11 C 0.000000 12 H 4.010784 0.000000 13 H 3.886718 2.476417 0.000000 14 H 4.216017 3.806238 2.647058 0.000000 15 H 3.323506 4.295402 2.540918 1.800558 0.000000 16 H 3.591206 4.368510 4.213208 2.275009 2.943363 17 H 2.641414 4.930096 4.183406 2.815475 2.217474 18 H 2.325186 4.306302 4.940283 4.258382 4.218887 19 H 3.302127 2.503254 4.288904 4.489160 4.905226 20 H 2.206489 3.672362 2.283257 3.425035 2.131614 21 O 3.539578 5.244075 4.456316 6.246382 4.909519 22 O 2.516106 5.925930 6.293520 6.642010 5.750839 23 H 1.124607 4.740548 4.336534 4.019431 3.056140 16 17 18 19 20 16 H 0.000000 17 H 1.819932 0.000000 18 H 2.540339 2.636520 0.000000 19 H 3.659135 4.339405 2.465150 0.000000 20 H 4.091523 3.144786 4.083373 4.361696 0.000000 21 O 6.691438 5.569282 5.813133 5.836384 2.843425 22 O 5.508174 4.561841 3.323328 4.499663 4.502080 23 H 3.102847 1.785070 2.196130 3.890603 2.627268 21 22 23 21 O 0.000000 22 O 4.427429 0.000000 23 H 4.300757 2.852297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978646 -0.606289 -1.383888 2 6 0 -2.015890 -1.326633 -0.205963 3 6 0 -2.396871 -0.648701 1.053987 4 6 0 -2.079547 0.848804 1.073718 5 6 0 -1.256810 1.331112 -0.115336 6 6 0 -1.645160 0.749329 -1.348485 7 6 0 0.410091 -0.800744 0.126644 8 6 0 1.823198 -1.196445 0.058134 9 8 0 2.626570 -0.017473 0.083781 10 6 0 1.775390 1.086859 0.031923 11 6 0 0.368241 0.606973 0.285190 12 1 0 -2.116890 -1.111209 -2.352682 13 1 0 -2.000279 -2.426504 -0.257678 14 1 0 -3.508700 -0.790062 1.175374 15 1 0 -1.917859 -1.150267 1.937929 16 1 0 -3.035656 1.433072 1.077535 17 1 0 -1.550143 1.033628 2.050081 18 1 0 -1.030904 2.416162 -0.134004 19 1 0 -1.581749 1.333061 -2.278865 20 1 0 -0.181338 -1.479618 0.746376 21 8 0 2.446288 -2.241151 -0.028684 22 8 0 2.284157 2.181945 -0.138505 23 1 0 0.043423 1.089573 1.247652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013961 0.6519578 0.5221266 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 454.6592239563 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.015110 0.014151 0.005994 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.219273555494E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004697631 0.003865467 0.001662411 2 6 -0.006189929 0.002911118 0.012826658 3 6 -0.002077858 0.002621043 -0.000675754 4 6 -0.000471258 -0.004977376 0.002746965 5 6 -0.009397012 -0.009435729 0.004561365 6 6 -0.001915326 0.000851361 0.004422384 7 6 0.030310257 -0.008563308 -0.033155880 8 6 -0.019357145 0.005883545 0.019293828 9 8 -0.003167505 -0.001466147 0.002647185 10 6 -0.007224559 -0.000598554 0.012455815 11 6 0.025624567 0.012978669 0.004706311 12 1 -0.002080458 -0.000214907 -0.001772420 13 1 0.004021441 -0.000478340 -0.002749424 14 1 0.000202049 -0.000215098 -0.000080362 15 1 -0.000387837 -0.000256744 -0.000024927 16 1 0.000503495 0.000626488 -0.000153345 17 1 0.001959826 0.006084925 0.003567443 18 1 0.002719181 0.000935473 -0.000292998 19 1 -0.002151376 -0.000741899 -0.001671450 20 1 -0.003009252 -0.003994163 0.000119985 21 8 0.002211685 -0.002052064 -0.003116843 22 8 0.000740617 0.002074225 -0.001165759 23 1 -0.006165971 -0.005837983 -0.024151187 ------------------------------------------------------------------- Cartesian Forces: Max 0.033155880 RMS 0.008741207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007000026 RMS 0.001936451 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 --- -0.03103 -0.00022 0.00130 0.00283 0.00481 Eigenvalues --- 0.00546 0.00785 0.00950 0.01112 0.01333 Eigenvalues --- 0.01383 0.01513 0.01781 0.01842 0.02011 Eigenvalues --- 0.02258 0.02496 0.02752 0.02830 0.03125 Eigenvalues --- 0.03272 0.03303 0.03419 0.03639 0.03943 Eigenvalues --- 0.04193 0.04561 0.05010 0.05174 0.06718 Eigenvalues --- 0.07243 0.07799 0.08438 0.09917 0.10121 Eigenvalues --- 0.10933 0.12875 0.14385 0.15534 0.17638 Eigenvalues --- 0.20171 0.25182 0.25507 0.26423 0.28067 Eigenvalues --- 0.29103 0.30875 0.31654 0.32147 0.32321 Eigenvalues --- 0.32704 0.33823 0.35061 0.35500 0.35736 Eigenvalues --- 0.37434 0.37898 0.38048 0.42145 0.52757 Eigenvalues --- 0.63421 1.16258 1.171441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 A58 1 0.44750 0.39825 0.21695 0.19929 0.17668 D100 D97 A39 D92 D112 1 -0.17620 0.16220 -0.14593 -0.14251 0.13531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02434 -0.03177 -0.00882 -0.03103 2 R2 -0.00500 0.04716 0.01401 -0.00022 3 R3 -0.00103 0.00220 0.00524 0.00130 4 R4 0.00008 -0.01984 0.01267 0.00283 5 R5 -0.20953 0.44750 -0.00957 0.00481 6 R6 0.00231 -0.00452 0.00404 0.00546 7 R7 0.09894 0.11305 -0.00591 0.00785 8 R8 -0.00135 -0.00466 -0.00319 0.00950 9 R9 -0.00110 0.00253 0.00531 0.01112 10 R10 -0.00059 -0.00079 -0.00145 0.01333 11 R11 0.00166 -0.01111 0.00250 0.01383 12 R12 -0.00017 0.00419 0.00136 0.01513 13 R13 -0.00174 0.01003 0.00001 0.01781 14 R14 0.00680 -0.04801 0.00113 0.01842 15 R15 -0.14208 0.39825 -0.00279 0.02011 16 R16 0.00132 -0.00866 0.00007 0.02258 17 R17 0.15776 0.05751 0.00073 0.02496 18 R18 -0.00089 0.00261 0.00010 0.02752 19 R19 -0.00222 -0.00018 -0.00203 0.02830 20 R20 0.01899 -0.06467 0.00091 0.03125 21 R21 -0.00871 -0.03427 -0.00048 0.03272 22 R22 -0.00589 0.00242 -0.00035 0.03303 23 R23 0.00003 -0.00065 -0.00086 0.03419 24 R24 0.01050 -0.00197 0.00042 0.03639 25 R25 0.00128 0.00486 0.00027 0.03943 26 R26 0.00004 -0.00023 -0.00023 0.04193 27 R27 0.00077 -0.05561 0.00001 0.04561 28 R28 0.22132 0.02616 -0.00056 0.05010 29 A1 -0.00225 0.01253 0.00007 0.05174 30 A2 -0.00255 0.00618 0.00036 0.06718 31 A3 0.00544 -0.01985 -0.00075 0.07243 32 A4 -0.00256 0.02761 0.00061 0.07799 33 A5 -0.02137 -0.02226 0.00060 0.08438 34 A6 -0.01013 0.00202 0.00056 0.09917 35 A7 0.01167 -0.09784 0.00023 0.10121 36 A8 0.04912 -0.04856 -0.00012 0.10933 37 A9 -0.00016 -0.00188 -0.00049 0.12875 38 A10 0.03635 0.00780 -0.00077 0.14385 39 A11 0.02167 -0.03527 0.00060 0.15534 40 A12 0.00240 -0.01942 0.00166 0.17638 41 A13 -0.01523 0.01295 -0.00061 0.20171 42 A14 0.00515 -0.00752 -0.00003 0.25182 43 A15 0.00209 -0.00087 0.00216 0.25507 44 A16 0.00305 -0.01644 0.00291 0.26423 45 A17 0.00583 0.00808 -0.00164 0.28067 46 A18 0.00009 0.00218 0.00055 0.29103 47 A19 0.00505 0.00658 -0.00162 0.30875 48 A20 0.00085 -0.00804 -0.00010 0.31654 49 A21 0.00860 0.01718 -0.00052 0.32147 50 A22 -0.00261 -0.00613 0.00055 0.32321 51 A23 -0.01001 -0.00019 -0.00039 0.32704 52 A24 -0.00206 -0.01048 0.00005 0.33823 53 A25 -0.00213 0.03691 0.00037 0.35061 54 A26 0.03364 -0.03519 0.00033 0.35500 55 A27 -0.01061 0.01235 -0.00158 0.35736 56 A28 0.05128 -0.00366 0.00332 0.37434 57 A29 -0.01998 -0.01940 0.00373 0.37898 58 A30 -0.00404 0.02255 -0.00301 0.38048 59 A31 -0.01687 -0.06612 0.00362 0.42145 60 A32 0.01012 -0.04535 0.00249 0.52757 61 A33 -0.00765 -0.01886 -0.00196 0.63421 62 A34 -0.01409 0.00079 0.00031 1.16258 63 A35 0.01187 -0.01295 0.00310 1.17144 64 A36 0.00315 0.01154 0.000001000.00000 65 A37 -0.06432 0.04116 0.000001000.00000 66 A38 0.02245 -0.03629 0.000001000.00000 67 A39 0.14088 -0.14593 0.000001000.00000 68 A40 0.01254 0.00722 0.000001000.00000 69 A41 -0.05936 0.08072 0.000001000.00000 70 A42 0.02539 0.01375 0.000001000.00000 71 A43 -0.00764 0.00135 0.000001000.00000 72 A44 0.00113 -0.00086 0.000001000.00000 73 A45 0.00619 -0.00056 0.000001000.00000 74 A46 0.00632 -0.01682 0.000001000.00000 75 A47 0.00361 0.00128 0.000001000.00000 76 A48 -0.00286 0.00194 0.000001000.00000 77 A49 -0.00168 -0.00287 0.000001000.00000 78 A50 -0.00833 -0.00427 0.000001000.00000 79 A51 -0.06488 0.02065 0.000001000.00000 80 A52 0.13817 -0.12529 0.000001000.00000 81 A53 -0.01493 0.00484 0.000001000.00000 82 A54 -0.01695 0.04609 0.000001000.00000 83 A55 0.00778 0.04838 0.000001000.00000 84 A56 0.03087 -0.00058 0.000001000.00000 85 A57 -0.17450 0.21695 0.000001000.00000 86 A58 -0.13152 0.17668 0.000001000.00000 87 A59 -0.08545 -0.01917 0.000001000.00000 88 A60 -0.16178 0.13179 0.000001000.00000 89 D1 0.03516 -0.09498 0.000001000.00000 90 D2 -0.00922 -0.02641 0.000001000.00000 91 D3 -0.02112 0.02615 0.000001000.00000 92 D4 -0.01624 -0.05879 0.000001000.00000 93 D5 0.04285 -0.10929 0.000001000.00000 94 D6 -0.00152 -0.04072 0.000001000.00000 95 D7 -0.01342 0.01183 0.000001000.00000 96 D8 -0.00854 -0.07310 0.000001000.00000 97 D9 -0.00296 -0.00601 0.000001000.00000 98 D10 0.00678 -0.01155 0.000001000.00000 99 D11 -0.01014 0.00672 0.000001000.00000 100 D12 -0.00041 0.00117 0.000001000.00000 101 D13 -0.03444 0.10772 0.000001000.00000 102 D14 -0.03634 0.08983 0.000001000.00000 103 D15 -0.03226 0.08774 0.000001000.00000 104 D16 -0.03124 0.05559 0.000001000.00000 105 D17 -0.03313 0.03770 0.000001000.00000 106 D18 -0.02905 0.03561 0.000001000.00000 107 D19 0.02407 -0.01571 0.000001000.00000 108 D20 0.02218 -0.03360 0.000001000.00000 109 D21 0.02626 -0.03569 0.000001000.00000 110 D22 -0.00079 0.00199 0.000001000.00000 111 D23 -0.00269 -0.01590 0.000001000.00000 112 D24 0.00139 -0.01799 0.000001000.00000 113 D25 0.23943 -0.06972 0.000001000.00000 114 D26 0.02000 0.01864 0.000001000.00000 115 D27 0.00585 0.09247 0.000001000.00000 116 D28 0.24286 -0.09675 0.000001000.00000 117 D29 0.02343 -0.00839 0.000001000.00000 118 D30 0.00928 0.06544 0.000001000.00000 119 D31 0.22620 -0.07578 0.000001000.00000 120 D32 0.00677 0.01258 0.000001000.00000 121 D33 -0.00738 0.08641 0.000001000.00000 122 D34 0.00704 0.09550 0.000001000.00000 123 D35 -0.00717 0.07141 0.000001000.00000 124 D36 -0.00095 0.07082 0.000001000.00000 125 D37 0.00832 -0.02707 0.000001000.00000 126 D38 0.00899 -0.03640 0.000001000.00000 127 D39 0.01158 -0.04340 0.000001000.00000 128 D40 0.00942 -0.01434 0.000001000.00000 129 D41 0.01009 -0.02367 0.000001000.00000 130 D42 0.01268 -0.03067 0.000001000.00000 131 D43 0.00431 -0.01213 0.000001000.00000 132 D44 0.00499 -0.02146 0.000001000.00000 133 D45 0.00758 -0.02846 0.000001000.00000 134 D46 0.02366 -0.05433 0.000001000.00000 135 D47 0.02904 -0.02666 0.000001000.00000 136 D48 0.00181 0.04196 0.000001000.00000 137 D49 0.02239 0.01480 0.000001000.00000 138 D50 0.02121 -0.04391 0.000001000.00000 139 D51 0.02659 -0.01624 0.000001000.00000 140 D52 -0.00064 0.05238 0.000001000.00000 141 D53 0.01994 0.02522 0.000001000.00000 142 D54 0.03108 -0.02719 0.000001000.00000 143 D55 0.03646 0.00047 0.000001000.00000 144 D56 0.00922 0.06910 0.000001000.00000 145 D57 0.02980 0.04194 0.000001000.00000 146 D58 -0.02158 -0.02705 0.000001000.00000 147 D59 -0.02752 -0.04681 0.000001000.00000 148 D60 -0.01717 -0.03261 0.000001000.00000 149 D61 -0.02138 0.08004 0.000001000.00000 150 D62 -0.03166 0.08716 0.000001000.00000 151 D63 0.00616 0.04427 0.000001000.00000 152 D64 -0.00412 0.05139 0.000001000.00000 153 D65 0.00347 -0.01250 0.000001000.00000 154 D66 -0.00680 -0.00538 0.000001000.00000 155 D67 0.05049 0.08068 0.000001000.00000 156 D68 0.04022 0.08780 0.000001000.00000 157 D69 -0.00759 0.02031 0.000001000.00000 158 D70 -0.17605 0.06040 0.000001000.00000 159 D71 -0.03868 0.01452 0.000001000.00000 160 D72 -0.01217 0.00164 0.000001000.00000 161 D73 -0.18063 0.04174 0.000001000.00000 162 D74 -0.04326 -0.00415 0.000001000.00000 163 D75 -0.00373 0.00593 0.000001000.00000 164 D76 -0.17220 0.04602 0.000001000.00000 165 D77 -0.03482 0.00014 0.000001000.00000 166 D78 -0.01890 0.00650 0.000001000.00000 167 D79 -0.00863 -0.02505 0.000001000.00000 168 D80 -0.07184 -0.03374 0.000001000.00000 169 D81 -0.06157 -0.06529 0.000001000.00000 170 D82 -0.03406 0.02474 0.000001000.00000 171 D83 -0.02379 -0.00681 0.000001000.00000 172 D84 -0.23664 0.07304 0.000001000.00000 173 D85 -0.21438 0.07795 0.000001000.00000 174 D86 -0.01065 -0.01555 0.000001000.00000 175 D87 0.01161 -0.01064 0.000001000.00000 176 D88 -0.00411 -0.11611 0.000001000.00000 177 D89 0.01815 -0.11120 0.000001000.00000 178 D90 -0.01287 -0.00231 0.000001000.00000 179 D91 0.13298 -0.03940 0.000001000.00000 180 D92 0.14760 -0.14251 0.000001000.00000 181 D93 -0.13918 0.05150 0.000001000.00000 182 D94 0.00668 0.01441 0.000001000.00000 183 D95 0.02129 -0.08870 0.000001000.00000 184 D96 -0.19155 0.19929 0.000001000.00000 185 D97 -0.04570 0.16220 0.000001000.00000 186 D98 -0.03108 0.05909 0.000001000.00000 187 D99 0.09693 -0.05408 0.000001000.00000 188 D100 0.11975 -0.17620 0.000001000.00000 189 D101 0.00966 0.00953 0.000001000.00000 190 D102 -0.00726 0.00580 0.000001000.00000 191 D103 -0.00368 -0.00296 0.000001000.00000 192 D104 -0.01900 0.00271 0.000001000.00000 193 D105 0.15649 -0.04500 0.000001000.00000 194 D106 0.00072 -0.01018 0.000001000.00000 195 D107 -0.02428 0.07860 0.000001000.00000 196 D108 0.17549 -0.05228 0.000001000.00000 197 D109 0.01972 -0.01746 0.000001000.00000 198 D110 -0.00528 0.07132 0.000001000.00000 199 D111 -0.07062 0.07938 0.000001000.00000 200 D112 -0.21232 0.13531 0.000001000.00000 201 D113 -0.04509 -0.00340 0.000001000.00000 202 D114 -0.18680 0.05252 0.000001000.00000 203 D115 0.01625 0.03072 0.000001000.00000 204 D116 0.17478 -0.09262 0.000001000.00000 RFO step: Lambda0=2.333919346D-03 Lambda=-2.29853793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04312436 RMS(Int)= 0.00757423 Iteration 2 RMS(Cart)= 0.00653239 RMS(Int)= 0.00229696 Iteration 3 RMS(Cart)= 0.00008801 RMS(Int)= 0.00229571 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00229571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61014 0.00455 0.00000 -0.00034 -0.00081 2.60933 R2 2.63897 -0.00361 0.00000 0.00928 0.00951 2.64848 R3 2.08094 0.00019 0.00000 0.00130 0.00130 2.08224 R4 2.79795 -0.00062 0.00000 -0.00195 -0.00229 2.79566 R5 4.73284 -0.00105 0.00000 0.13176 0.13020 4.86304 R6 2.08096 0.00019 0.00000 -0.00165 -0.00165 2.07931 R7 3.91677 0.00188 0.00000 0.09307 0.09803 4.01480 R8 2.89295 0.00025 0.00000 -0.00322 -0.00661 2.88634 R9 2.13035 0.00014 0.00000 0.00130 0.00130 2.13165 R10 2.12321 0.00002 0.00000 0.00004 0.00004 2.12325 R11 2.88043 0.00110 0.00000 -0.01580 -0.01855 2.86188 R12 2.11745 0.00048 0.00000 0.00340 0.00340 2.12085 R13 2.12770 0.00215 0.00000 0.00386 0.00463 2.13232 R14 2.67911 0.00208 0.00000 -0.00931 -0.00872 2.67039 R15 3.44614 -0.00445 0.00000 0.08400 0.08192 3.52806 R16 2.09471 0.00069 0.00000 -0.00034 -0.00034 2.09438 R17 3.58883 0.00476 0.00000 0.11293 0.11349 3.70232 R18 2.07902 0.00007 0.00000 0.00088 0.00088 2.07989 R19 2.77613 -0.00135 0.00000 -0.01171 -0.00849 2.76764 R20 2.67819 0.00218 0.00000 -0.01661 -0.00843 2.66976 R21 2.06554 0.00044 0.00000 -0.01335 -0.01411 2.05143 R22 2.69645 0.00138 0.00000 0.00563 0.00182 2.69827 R23 2.30453 0.00190 0.00000 0.00021 0.00021 2.30474 R24 2.63666 0.00315 0.00000 0.00269 -0.00322 2.63343 R25 2.84998 -0.00156 0.00000 0.00142 0.00202 2.85200 R26 2.30446 0.00187 0.00000 0.00061 0.00061 2.30507 R27 2.12520 -0.00066 0.00000 -0.02391 -0.02440 2.10080 R28 3.37329 0.00295 0.00000 0.08331 0.08473 3.45802 A1 2.08413 0.00023 0.00000 0.00936 0.00747 2.09160 A2 2.10338 0.00004 0.00000 -0.00258 -0.00176 2.10163 A3 2.09138 -0.00029 0.00000 -0.00851 -0.00753 2.08385 A4 2.08732 0.00042 0.00000 0.00995 0.00925 2.09657 A5 1.54842 -0.00145 0.00000 -0.03611 -0.03485 1.51357 A6 2.07198 0.00027 0.00000 0.01318 0.01354 2.08552 A7 1.98939 -0.00115 0.00000 -0.05776 -0.05622 1.93317 A8 1.61090 -0.00004 0.00000 -0.03291 -0.03182 1.57908 A9 2.09547 -0.00038 0.00000 -0.00692 -0.00900 2.08647 A10 1.44098 0.00006 0.00000 -0.00683 -0.00730 1.43369 A11 1.77443 0.00031 0.00000 0.00632 0.00495 1.77938 A12 1.50606 -0.00024 0.00000 -0.00148 -0.00213 1.50393 A13 1.98835 -0.00020 0.00000 0.01127 0.01190 2.00025 A14 1.86292 -0.00004 0.00000 -0.00301 -0.00273 1.86019 A15 1.93412 -0.00012 0.00000 -0.00283 -0.00349 1.93063 A16 1.90255 -0.00004 0.00000 -0.00565 -0.00637 1.89618 A17 1.91576 0.00042 0.00000 -0.00039 -0.00006 1.91570 A18 1.85436 -0.00002 0.00000 -0.00034 -0.00026 1.85410 A19 1.99473 0.00002 0.00000 0.00370 0.00286 1.99759 A20 1.91053 -0.00014 0.00000 -0.00719 -0.00752 1.90302 A21 1.84337 0.00044 0.00000 0.01654 0.01745 1.86082 A22 1.87364 0.00024 0.00000 -0.00017 0.00002 1.87366 A23 1.95059 -0.00039 0.00000 -0.00456 -0.00485 1.94574 A24 1.88879 -0.00019 0.00000 -0.00929 -0.00898 1.87981 A25 1.98321 0.00041 0.00000 0.02084 0.02169 2.00491 A26 1.75586 0.00011 0.00000 -0.00465 -0.00351 1.75235 A27 2.01848 -0.00008 0.00000 0.00352 0.00286 2.02133 A28 1.33814 0.00047 0.00000 0.01812 0.01846 1.35661 A29 1.84646 0.00024 0.00000 -0.01474 -0.01544 1.83102 A30 2.02959 -0.00042 0.00000 0.00349 0.00271 2.03231 A31 2.43350 0.00004 0.00000 -0.03234 -0.03311 2.40039 A32 1.78318 -0.00020 0.00000 -0.01898 -0.01967 1.76350 A33 1.56785 -0.00022 0.00000 -0.01547 -0.01624 1.55161 A34 2.07810 -0.00005 0.00000 0.00207 0.00149 2.07959 A35 2.10294 -0.00008 0.00000 -0.00500 -0.00476 2.09818 A36 2.09676 0.00006 0.00000 0.00107 0.00128 2.09804 A37 2.62397 -0.00221 0.00000 -0.06389 -0.06935 2.55462 A38 1.76687 0.00004 0.00000 0.01175 0.00912 1.77599 A39 0.95300 0.00143 0.00000 -0.01386 -0.01122 0.94178 A40 1.87671 0.00127 0.00000 0.02173 0.01335 1.89007 A41 1.96019 0.00008 0.00000 0.05554 0.05822 2.01840 A42 2.13828 0.00070 0.00000 0.03528 0.03315 2.17143 A43 1.89461 -0.00149 0.00000 -0.00973 -0.00285 1.89175 A44 2.38262 0.00024 0.00000 0.00876 0.00531 2.38794 A45 2.00582 0.00124 0.00000 0.00084 -0.00258 2.00324 A46 1.88581 0.00116 0.00000 -0.00138 -0.00365 1.88215 A47 1.88716 -0.00126 0.00000 0.00638 0.00945 1.89660 A48 2.05041 0.00127 0.00000 -0.00066 -0.00224 2.04817 A49 2.34406 0.00001 0.00000 -0.00464 -0.00625 2.33781 A50 1.97813 -0.00043 0.00000 -0.02208 -0.02194 1.95619 A51 2.30259 -0.00267 0.00000 -0.03220 -0.04059 2.26199 A52 1.32862 0.00436 0.00000 0.02668 0.02781 1.35643 A53 1.84390 0.00027 0.00000 -0.00859 -0.00794 1.83595 A54 2.13000 -0.00078 0.00000 0.00675 0.00605 2.13606 A55 1.85111 0.00024 0.00000 0.05753 0.05837 1.90948 A56 1.60589 0.00082 0.00000 0.02568 0.02520 1.63109 A57 1.74423 -0.00179 0.00000 0.03294 0.02964 1.77387 A58 1.20050 -0.00397 0.00000 -0.00130 -0.00303 1.19747 A59 1.28221 -0.00093 0.00000 -0.04863 -0.04807 1.23414 A60 2.25120 -0.00350 0.00000 -0.03676 -0.03783 2.21337 D1 0.54655 -0.00124 0.00000 -0.06533 -0.06615 0.48040 D2 -1.05766 -0.00038 0.00000 -0.00696 -0.00908 -1.06674 D3 -2.84862 0.00005 0.00000 0.00459 0.00371 -2.84491 D4 -1.11410 -0.00083 0.00000 -0.02647 -0.02729 -1.14140 D5 -2.69468 -0.00158 0.00000 -0.08579 -0.08575 -2.78042 D6 1.98430 -0.00071 0.00000 -0.02742 -0.02868 1.95562 D7 0.19334 -0.00028 0.00000 -0.01587 -0.01589 0.17745 D8 1.92786 -0.00116 0.00000 -0.04693 -0.04689 1.88097 D9 0.08017 0.00056 0.00000 0.00348 0.00364 0.08381 D10 3.11062 -0.00002 0.00000 -0.01565 -0.01510 3.09552 D11 -2.96248 0.00087 0.00000 0.02346 0.02271 -2.93977 D12 0.06796 0.00029 0.00000 0.00433 0.00397 0.07193 D13 -0.47999 0.00140 0.00000 0.06847 0.06827 -0.41172 D14 1.62076 0.00120 0.00000 0.06617 0.06562 1.68639 D15 -2.65056 0.00109 0.00000 0.06262 0.06201 -2.58855 D16 1.08785 -0.00028 0.00000 0.00861 0.00986 1.09772 D17 -3.09458 -0.00048 0.00000 0.00632 0.00722 -3.08736 D18 -1.08272 -0.00059 0.00000 0.00277 0.00361 -1.07911 D19 2.91864 -0.00002 0.00000 -0.00540 -0.00495 2.91369 D20 -1.26380 -0.00021 0.00000 -0.00769 -0.00759 -1.27139 D21 0.74806 -0.00033 0.00000 -0.01124 -0.01120 0.73686 D22 1.49936 0.00015 0.00000 -0.00104 -0.00009 1.49927 D23 -2.68307 -0.00005 0.00000 -0.00334 -0.00273 -2.68581 D24 -0.67121 -0.00016 0.00000 -0.00689 -0.00635 -0.67756 D25 -1.76240 0.00700 0.00000 0.23861 0.23346 -1.52894 D26 1.13103 0.00040 0.00000 0.01120 0.01198 1.14301 D27 -3.02141 0.00094 0.00000 0.04965 0.04943 -2.97198 D28 2.43390 0.00663 0.00000 0.22976 0.22336 2.65726 D29 -0.95585 0.00003 0.00000 0.00234 0.00188 -0.95397 D30 1.17489 0.00057 0.00000 0.04080 0.03932 1.21421 D31 0.31602 0.00698 0.00000 0.24460 0.24011 0.55613 D32 -3.07373 0.00038 0.00000 0.01719 0.01863 -3.05510 D33 -0.94299 0.00092 0.00000 0.05564 0.05608 -0.88691 D34 0.13157 0.00096 0.00000 0.05090 0.04965 0.18122 D35 -1.94792 0.00058 0.00000 0.04864 0.04681 -1.90111 D36 2.22380 0.00093 0.00000 0.05437 0.05444 2.27825 D37 -0.14316 -0.00039 0.00000 -0.01768 -0.01706 -0.16022 D38 1.95881 -0.00017 0.00000 -0.02067 -0.02060 1.93820 D39 -2.29450 -0.00023 0.00000 -0.02620 -0.02555 -2.32005 D40 -2.22152 -0.00018 0.00000 -0.01714 -0.01672 -2.23825 D41 -0.11956 0.00003 0.00000 -0.02012 -0.02026 -0.13982 D42 1.91032 -0.00002 0.00000 -0.02566 -0.02521 1.88511 D43 2.03724 -0.00037 0.00000 -0.01330 -0.01278 2.02446 D44 -2.14398 -0.00015 0.00000 -0.01629 -0.01632 -2.16030 D45 -0.11410 -0.00021 0.00000 -0.02182 -0.02126 -0.13536 D46 0.70814 -0.00011 0.00000 -0.02977 -0.03077 0.67737 D47 -1.25696 -0.00060 0.00000 -0.01817 -0.01919 -1.27615 D48 3.12147 -0.00040 0.00000 0.00538 0.00473 3.12620 D49 -1.70833 -0.00039 0.00000 -0.00415 -0.00524 -1.71357 D50 -1.41425 -0.00011 0.00000 -0.02288 -0.02306 -1.43731 D51 2.90384 -0.00060 0.00000 -0.01128 -0.01148 2.89236 D52 0.99908 -0.00040 0.00000 0.01227 0.01244 1.01152 D53 2.45247 -0.00039 0.00000 0.00274 0.00247 2.45494 D54 2.80042 0.00019 0.00000 -0.00883 -0.00941 2.79101 D55 0.83532 -0.00030 0.00000 0.00277 0.00217 0.83749 D56 -1.06944 -0.00010 0.00000 0.02632 0.02609 -1.04334 D57 0.38395 -0.00009 0.00000 0.01679 0.01612 0.40008 D58 1.78061 -0.00008 0.00000 -0.00950 -0.00950 1.77111 D59 -0.39849 -0.00016 0.00000 -0.02254 -0.02201 -0.42050 D60 -2.45796 -0.00011 0.00000 -0.01383 -0.01369 -2.47166 D61 -0.70281 0.00027 0.00000 0.04012 0.04050 -0.66231 D62 2.54952 0.00086 0.00000 0.05958 0.05963 2.60915 D63 1.20692 0.00072 0.00000 0.03578 0.03722 1.24414 D64 -1.82393 0.00131 0.00000 0.05524 0.05635 -1.76758 D65 -3.11129 0.00042 0.00000 0.00465 0.00464 -3.10666 D66 0.14104 0.00100 0.00000 0.02411 0.02377 0.16481 D67 0.99234 0.00157 0.00000 0.07663 0.07633 1.06867 D68 -2.03851 0.00216 0.00000 0.09609 0.09547 -1.94304 D69 1.25069 0.00046 0.00000 0.00519 0.00459 1.25528 D70 -2.56324 -0.00465 0.00000 -0.11668 -0.11469 -2.67794 D71 -0.83056 -0.00026 0.00000 -0.01259 -0.01231 -0.84287 D72 -0.81705 -0.00012 0.00000 -0.01040 -0.01217 -0.82922 D73 1.65220 -0.00523 0.00000 -0.13228 -0.13145 1.52075 D74 -2.89830 -0.00084 0.00000 -0.02818 -0.02908 -2.92738 D75 -2.94859 0.00035 0.00000 0.00096 0.00001 -2.94858 D76 -0.47934 -0.00477 0.00000 -0.12092 -0.11927 -0.59861 D77 1.25334 -0.00037 0.00000 -0.01682 -0.01689 1.23645 D78 2.29986 -0.00012 0.00000 -0.00904 -0.00854 2.29132 D79 -0.23095 -0.00008 0.00000 -0.00822 -0.00810 -0.23905 D80 0.36442 -0.00130 0.00000 -0.05613 -0.05527 0.30915 D81 -2.16639 -0.00126 0.00000 -0.05531 -0.05482 -2.22121 D82 -1.95073 -0.00020 0.00000 -0.00348 -0.00371 -1.95443 D83 1.80165 -0.00016 0.00000 -0.00265 -0.00326 1.79839 D84 2.81796 -0.00679 0.00000 -0.21443 -0.20601 2.61194 D85 -0.30392 -0.00607 0.00000 -0.20480 -0.19880 -0.50273 D86 -0.06823 0.00011 0.00000 0.02111 0.02408 -0.04415 D87 3.09308 0.00083 0.00000 0.03074 0.03129 3.12437 D88 -2.47045 -0.00217 0.00000 -0.10073 -0.10418 -2.57463 D89 0.69085 -0.00145 0.00000 -0.09110 -0.09697 0.59388 D90 -0.17934 -0.00069 0.00000 0.00108 0.00261 -0.17673 D91 -2.81891 0.00419 0.00000 0.09968 0.10472 -2.71419 D92 1.35336 0.00417 0.00000 0.02367 0.02618 1.37954 D93 2.83445 -0.00459 0.00000 -0.12955 -0.13675 2.69770 D94 0.19488 0.00030 0.00000 -0.03096 -0.03464 0.16024 D95 -1.91603 0.00028 0.00000 -0.10696 -0.11318 -2.02922 D96 -1.13910 -0.00229 0.00000 0.01744 0.01753 -1.12157 D97 2.50452 0.00259 0.00000 0.11604 0.11964 2.62415 D98 0.39360 0.00257 0.00000 0.04003 0.04109 0.43469 D99 -2.60749 0.00347 0.00000 0.11586 0.12116 -2.48634 D100 1.40045 0.00058 0.00000 -0.02295 -0.02389 1.37656 D101 -0.10023 -0.00018 0.00000 -0.00197 -0.00283 -0.10306 D102 3.02640 -0.00074 0.00000 -0.00914 -0.00816 3.01824 D103 0.22118 0.00027 0.00000 -0.01708 -0.01791 0.20328 D104 -2.97181 0.00059 0.00000 0.00075 0.00137 -2.97045 D105 -2.76765 0.00497 0.00000 0.14999 0.14981 -2.61784 D106 -0.26191 0.00004 0.00000 0.03173 0.03355 -0.22836 D107 2.02168 -0.00059 0.00000 0.07018 0.07416 2.09583 D108 0.43769 0.00453 0.00000 0.12761 0.12570 0.56339 D109 2.94342 -0.00040 0.00000 0.00935 0.00945 2.95287 D110 -1.05617 -0.00103 0.00000 0.04780 0.05005 -1.00612 D111 -1.90372 -0.00205 0.00000 0.01098 0.00982 -1.89390 D112 -1.11806 -0.00511 0.00000 -0.03206 -0.03270 -1.15076 D113 2.27199 -0.00208 0.00000 -0.03373 -0.03881 2.23317 D114 3.05764 -0.00514 0.00000 -0.07677 -0.08134 2.97631 D115 0.30649 -0.00004 0.00000 0.01039 0.00985 0.31634 D116 -0.45195 0.00405 0.00000 0.03795 0.03749 -0.41446 Item Value Threshold Converged? Maximum Force 0.007000 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.219961 0.001800 NO RMS Displacement 0.047525 0.001200 NO Predicted change in Energy=-1.624114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690742 -0.747862 0.986104 2 6 0 1.615551 -1.469944 0.258142 3 6 0 2.837681 -0.810410 -0.251793 4 6 0 2.720785 0.703260 -0.419244 5 6 0 1.317737 1.246588 -0.246644 6 6 0 0.564631 0.632573 0.779364 7 6 0 0.318172 -0.735462 -1.839422 8 6 0 -0.786551 -1.029114 -2.755022 9 8 0 -1.287298 0.205963 -3.267494 10 6 0 -0.630114 1.240890 -2.604907 11 6 0 0.531673 0.661083 -1.835622 12 1 0 -0.025197 -1.263525 1.646144 13 1 0 1.528957 -2.565689 0.207556 14 1 0 3.656010 -1.028651 0.493287 15 1 0 3.163276 -1.275838 -1.221220 16 1 0 3.371165 1.207268 0.344005 17 1 0 3.136134 0.948088 -1.439429 18 1 0 1.209605 2.344887 -0.348461 19 1 0 -0.199879 1.206758 1.324550 20 1 0 1.110018 -1.477270 -1.805363 21 8 0 -1.372763 -2.022306 -3.151739 22 8 0 -1.052551 2.372521 -2.774766 23 1 0 1.478407 1.119712 -2.195103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380797 0.000000 3 C 2.479042 1.479399 0.000000 4 C 2.863884 2.530456 1.527384 0.000000 5 C 2.427061 2.779037 2.557635 1.514444 0.000000 6 C 1.401516 2.407630 2.883096 2.467926 1.413109 7 C 2.850011 2.573408 2.978944 3.139964 2.732141 8 C 4.032062 3.878606 4.410107 4.556137 3.987331 9 O 4.787016 4.864700 5.209887 4.942122 4.122456 10 C 4.312210 4.537475 4.665895 4.036668 3.058686 11 C 3.157938 3.178037 3.160930 2.607704 1.866967 12 H 1.101876 2.158984 3.464614 3.959102 3.418594 13 H 2.147845 1.100325 2.237134 3.535444 3.845045 14 H 3.019027 2.100834 1.128023 2.169533 3.345404 15 H 3.356257 2.149801 1.123577 2.180778 3.273904 16 H 3.379273 3.202657 2.170392 1.122304 2.137049 17 H 3.839192 3.322770 2.142864 1.128376 2.195087 18 H 3.408135 3.884031 3.551883 2.232401 1.108296 19 H 2.174464 3.405546 3.972480 3.438692 2.184810 20 H 2.915496 2.124540 2.417251 3.044768 3.145180 21 O 4.796249 4.567539 5.254162 5.626044 5.134592 22 O 5.188449 5.575108 5.624086 4.751103 3.643815 23 H 3.772046 3.569809 3.057687 2.206946 1.959185 6 7 8 9 10 6 C 0.000000 7 C 2.964844 0.000000 8 C 4.132648 1.464571 0.000000 9 O 4.470872 2.345891 1.427862 0.000000 10 C 3.640158 2.321892 2.280335 1.393553 0.000000 11 C 2.615349 1.412775 2.332333 2.359247 1.509213 12 H 2.166655 3.542023 4.472681 5.281679 4.970860 13 H 3.389067 3.000975 4.061958 5.262064 5.202074 14 H 3.521098 4.082726 5.503440 6.332775 5.755039 15 H 3.794381 2.961214 4.244355 5.117673 4.757973 16 H 2.897662 4.226383 5.647298 5.978864 4.970658 17 H 3.411044 3.306848 4.585583 4.843483 3.953315 18 H 2.149419 3.536406 4.600007 4.396622 3.113667 19 H 1.100632 3.748508 4.688946 4.823996 3.953086 20 H 3.380784 1.085568 2.167872 3.273870 3.325015 21 O 5.124007 2.497480 1.219614 2.232909 3.391018 22 O 4.274872 3.523252 3.412076 2.234247 1.219792 23 H 3.149563 2.216827 3.171908 3.103883 2.151391 11 12 13 14 15 11 C 0.000000 12 H 4.017078 0.000000 13 H 3.947304 2.486074 0.000000 14 H 4.247411 3.864651 2.639788 0.000000 15 H 3.324829 4.288157 2.525097 1.800951 0.000000 16 H 3.621023 4.397233 4.200899 2.258928 2.942612 17 H 2.650011 4.940244 4.200263 2.813033 2.234770 18 H 2.346580 4.303931 4.952262 4.251376 4.205733 19 H 3.289319 2.497245 4.297430 4.533865 4.894388 20 H 2.215390 3.639684 2.326372 3.459353 2.144217 21 O 3.543954 5.040968 4.472147 6.289842 4.985956 22 O 2.514115 5.815559 6.320154 6.664734 5.787678 23 H 1.111698 4.764013 4.399717 4.072451 3.086404 16 17 18 19 20 16 H 0.000000 17 H 1.817429 0.000000 18 H 2.538903 2.617780 0.000000 19 H 3.703218 4.339986 2.465958 0.000000 20 H 4.115740 3.181418 4.091622 4.326221 0.000000 21 O 6.719763 5.664397 5.796496 5.642665 2.876454 22 O 5.536588 4.621387 3.317389 4.346313 4.520767 23 H 3.168165 1.829907 2.232352 3.900279 2.651778 21 22 23 21 O 0.000000 22 O 4.422572 0.000000 23 H 4.349322 2.882930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889649 -0.650654 -1.401785 2 6 0 -2.053629 -1.330108 -0.210964 3 6 0 -2.464745 -0.601419 1.009126 4 6 0 -2.138272 0.890632 0.999143 5 6 0 -1.259418 1.332380 -0.152383 6 6 0 -1.539399 0.706320 -1.387913 7 6 0 0.415057 -0.784887 0.269404 8 6 0 1.809923 -1.199798 0.104580 9 8 0 2.625960 -0.028930 0.060495 10 6 0 1.781784 1.079817 0.054653 11 6 0 0.381807 0.622786 0.384668 12 1 0 -1.921516 -1.191220 -2.361422 13 1 0 -2.048334 -2.430420 -0.209942 14 1 0 -3.582496 -0.725395 1.096855 15 1 0 -2.022789 -1.080885 1.924119 16 1 0 -3.094685 1.474159 0.933284 17 1 0 -1.662148 1.123445 1.995305 18 1 0 -1.020871 2.414043 -0.190077 19 1 0 -1.364679 1.242984 -2.332824 20 1 0 -0.212260 -1.462221 0.840500 21 8 0 2.416231 -2.250441 -0.021900 22 8 0 2.287283 2.167924 -0.165314 23 1 0 0.033233 1.136671 1.306780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2999731 0.6524787 0.5228447 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 454.3471228169 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.010315 0.009250 0.002537 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) = 0.583469731430E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713941 -0.005906067 -0.003151926 2 6 -0.011298843 0.009855645 0.014098785 3 6 0.000246572 0.000446102 -0.000017800 4 6 0.000463104 -0.003357580 -0.000018460 5 6 -0.007669090 -0.005808413 0.019046843 6 6 0.001874603 0.006562738 -0.002692765 7 6 0.024000509 -0.001577484 -0.029066706 8 6 -0.017241327 0.006028289 0.016299359 9 8 -0.002849145 -0.002767931 0.002481112 10 6 -0.004738183 0.002324503 0.011672659 11 6 0.011540195 -0.002380958 -0.005149906 12 1 -0.000988496 0.000014641 -0.001483905 13 1 0.003788352 -0.000433001 -0.000883978 14 1 0.000405165 -0.000459288 -0.000371858 15 1 -0.000420252 -0.000361079 -0.000178171 16 1 0.000140411 0.000873768 -0.000299070 17 1 0.000831744 0.004069843 0.004662606 18 1 0.002120416 0.000290533 -0.001346964 19 1 -0.001440602 -0.000872203 -0.001627024 20 1 -0.000733747 -0.005270629 0.000630757 21 8 0.002349239 -0.001999962 -0.002846348 22 8 0.000966620 0.002014140 -0.001324061 23 1 -0.002061185 -0.001285609 -0.018433176 ------------------------------------------------------------------- Cartesian Forces: Max 0.029066706 RMS 0.007453959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006616318 RMS 0.001808389 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 --- -0.03171 -0.00278 0.00146 0.00278 0.00469 Eigenvalues --- 0.00615 0.00766 0.00937 0.01102 0.01351 Eigenvalues --- 0.01380 0.01505 0.01777 0.01835 0.02012 Eigenvalues --- 0.02240 0.02481 0.02680 0.02811 0.03093 Eigenvalues --- 0.03270 0.03302 0.03414 0.03619 0.03939 Eigenvalues --- 0.04114 0.04401 0.05003 0.05112 0.06674 Eigenvalues --- 0.07198 0.07792 0.08321 0.09894 0.10071 Eigenvalues --- 0.10643 0.12675 0.13971 0.15328 0.17591 Eigenvalues --- 0.19662 0.24974 0.25337 0.26378 0.27987 Eigenvalues --- 0.29091 0.30830 0.31559 0.32080 0.32315 Eigenvalues --- 0.32680 0.33812 0.35019 0.35481 0.35728 Eigenvalues --- 0.37406 0.37842 0.37999 0.42147 0.52662 Eigenvalues --- 0.63302 1.16259 1.171181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 A58 1 0.43976 0.41569 0.21039 0.19836 0.17758 D100 D97 D92 A39 D112 1 -0.17733 0.16261 -0.14652 -0.14280 0.13344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02737 -0.03552 -0.00086 -0.03171 2 R2 -0.00896 0.04995 0.01621 -0.00278 3 R3 -0.00151 0.00222 0.00347 0.00146 4 R4 0.00349 -0.01955 0.00974 0.00278 5 R5 -0.25495 0.43976 -0.00566 0.00469 6 R6 0.00326 -0.00414 0.00865 0.00615 7 R7 0.08791 0.11983 -0.00302 0.00766 8 R8 -0.00396 -0.00403 -0.00221 0.00937 9 R9 -0.00160 0.00229 -0.00388 0.01102 10 R10 -0.00080 -0.00082 0.00003 0.01351 11 R11 0.00064 -0.01023 -0.00373 0.01380 12 R12 -0.00055 0.00437 0.00020 0.01505 13 R13 -0.00165 0.01011 0.00052 0.01777 14 R14 0.01336 -0.05443 0.00022 0.01835 15 R15 -0.15500 0.41569 -0.00234 0.02012 16 R16 0.00180 -0.00913 0.00039 0.02240 17 R17 0.14818 0.07695 0.00036 0.02481 18 R18 -0.00128 0.00261 0.00050 0.02680 19 R19 0.00327 0.00165 -0.00136 0.02811 20 R20 0.03210 -0.07046 -0.00048 0.03093 21 R21 -0.01145 -0.03120 0.00012 0.03270 22 R22 -0.01097 0.00127 -0.00018 0.03302 23 R23 0.00003 -0.00075 -0.00046 0.03414 24 R24 0.00535 0.00022 0.00031 0.03619 25 R25 0.00330 0.00439 -0.00022 0.03939 26 R26 -0.00001 -0.00037 0.00030 0.04114 27 R27 0.00211 -0.06046 -0.00010 0.04401 28 R28 0.23274 0.03462 0.00061 0.05003 29 A1 -0.00716 0.01200 0.00016 0.05112 30 A2 -0.00159 0.00745 0.00031 0.06674 31 A3 0.01012 -0.02072 -0.00048 0.07198 32 A4 -0.00389 0.02716 -0.00029 0.07792 33 A5 -0.00630 -0.02371 -0.00009 0.08321 34 A6 -0.00754 -0.00174 -0.00085 0.09894 35 A7 0.03347 -0.09709 -0.00008 0.10071 36 A8 0.05435 -0.04568 0.00084 0.10643 37 A9 -0.00202 -0.00544 -0.00066 0.12675 38 A10 0.03642 0.00447 -0.00046 0.13971 39 A11 0.02468 -0.03604 0.00246 0.15328 40 A12 0.00277 -0.01683 0.00217 0.17591 41 A13 -0.01524 0.00922 -0.00614 0.19662 42 A14 0.00602 -0.00521 0.00312 0.24974 43 A15 0.00054 -0.00126 0.00190 0.25337 44 A16 0.00282 -0.01593 -0.00102 0.26378 45 A17 0.00585 0.01015 -0.00089 0.27987 46 A18 0.00121 0.00156 -0.00302 0.29091 47 A19 0.00275 0.00571 0.00153 0.30830 48 A20 0.00076 -0.00757 0.00280 0.31559 49 A21 0.01043 0.01766 0.00118 0.32080 50 A22 -0.00159 -0.00692 -0.00116 0.32315 51 A23 -0.01167 0.00020 0.00213 0.32680 52 A24 -0.00074 -0.01042 0.00111 0.33812 53 A25 -0.00448 0.04000 0.00115 0.35019 54 A26 0.03612 -0.03733 0.00125 0.35481 55 A27 -0.01179 0.01131 0.00228 0.35728 56 A28 0.05297 -0.00456 -0.00139 0.37406 57 A29 -0.01747 -0.02317 -0.00084 0.37842 58 A30 -0.00620 0.02143 -0.00255 0.37999 59 A31 -0.01510 -0.07017 -0.00384 0.42147 60 A32 0.01459 -0.04633 0.00167 0.52662 61 A33 -0.00405 -0.02219 -0.00064 0.63302 62 A34 -0.01346 -0.00240 0.00060 1.16259 63 A35 0.01352 -0.01274 0.00282 1.17118 64 A36 0.00157 0.01427 0.000001000.00000 65 A37 -0.08890 0.04272 0.000001000.00000 66 A38 0.02262 -0.03173 0.000001000.00000 67 A39 0.15815 -0.14280 0.000001000.00000 68 A40 0.00556 0.00926 0.000001000.00000 69 A41 -0.05872 0.06584 0.000001000.00000 70 A42 0.02839 0.01109 0.000001000.00000 71 A43 -0.00080 0.00006 0.000001000.00000 72 A44 -0.00354 -0.00146 0.000001000.00000 73 A45 0.00406 0.00124 0.000001000.00000 74 A46 0.00473 -0.01708 0.000001000.00000 75 A47 0.00936 0.00061 0.000001000.00000 76 A48 -0.00566 0.00189 0.000001000.00000 77 A49 -0.00416 -0.00228 0.000001000.00000 78 A50 -0.00739 -0.00854 0.000001000.00000 79 A51 -0.07742 0.02554 0.000001000.00000 80 A52 0.14131 -0.12625 0.000001000.00000 81 A53 -0.01645 0.00552 0.000001000.00000 82 A54 -0.02146 0.04858 0.000001000.00000 83 A55 0.00918 0.04541 0.000001000.00000 84 A56 0.02410 0.00296 0.000001000.00000 85 A57 -0.19790 0.21039 0.000001000.00000 86 A58 -0.13581 0.17758 0.000001000.00000 87 A59 -0.08016 -0.02303 0.000001000.00000 88 A60 -0.16594 0.13046 0.000001000.00000 89 D1 0.05229 -0.09852 0.000001000.00000 90 D2 -0.00728 -0.02989 0.000001000.00000 91 D3 -0.03165 0.02509 0.000001000.00000 92 D4 -0.01088 -0.05684 0.000001000.00000 93 D5 0.06633 -0.11225 0.000001000.00000 94 D6 0.00676 -0.04362 0.000001000.00000 95 D7 -0.01761 0.01136 0.000001000.00000 96 D8 0.00316 -0.07056 0.000001000.00000 97 D9 -0.00486 -0.00609 0.000001000.00000 98 D10 0.00951 -0.01263 0.000001000.00000 99 D11 -0.01797 0.00559 0.000001000.00000 100 D12 -0.00360 -0.00095 0.000001000.00000 101 D13 -0.05443 0.11089 0.000001000.00000 102 D14 -0.05596 0.09280 0.000001000.00000 103 D15 -0.05092 0.09112 0.000001000.00000 104 D16 -0.03004 0.05619 0.000001000.00000 105 D17 -0.03157 0.03811 0.000001000.00000 106 D18 -0.02653 0.03642 0.000001000.00000 107 D19 0.03014 -0.01319 0.000001000.00000 108 D20 0.02861 -0.03127 0.000001000.00000 109 D21 0.03365 -0.03296 0.000001000.00000 110 D22 0.00473 0.00263 0.000001000.00000 111 D23 0.00320 -0.01545 0.000001000.00000 112 D24 0.00824 -0.01714 0.000001000.00000 113 D25 0.20879 -0.04225 0.000001000.00000 114 D26 0.01047 0.02136 0.000001000.00000 115 D27 -0.00893 0.09351 0.000001000.00000 116 D28 0.21588 -0.07283 0.000001000.00000 117 D29 0.01756 -0.00922 0.000001000.00000 118 D30 -0.00183 0.06294 0.000001000.00000 119 D31 0.20106 -0.05097 0.000001000.00000 120 D32 0.00275 0.01264 0.000001000.00000 121 D33 -0.01665 0.08479 0.000001000.00000 122 D34 -0.00729 0.09306 0.000001000.00000 123 D35 -0.01796 0.06768 0.000001000.00000 124 D36 -0.00954 0.07059 0.000001000.00000 125 D37 0.01416 -0.02490 0.000001000.00000 126 D38 0.01449 -0.03549 0.000001000.00000 127 D39 0.01953 -0.04212 0.000001000.00000 128 D40 0.01425 -0.01283 0.000001000.00000 129 D41 0.01458 -0.02342 0.000001000.00000 130 D42 0.01962 -0.03005 0.000001000.00000 131 D43 0.00802 -0.01130 0.000001000.00000 132 D44 0.00835 -0.02190 0.000001000.00000 133 D45 0.01338 -0.02852 0.000001000.00000 134 D46 0.03131 -0.05967 0.000001000.00000 135 D47 0.03270 -0.02659 0.000001000.00000 136 D48 -0.00065 0.04456 0.000001000.00000 137 D49 0.02532 0.01359 0.000001000.00000 138 D50 0.02974 -0.04872 0.000001000.00000 139 D51 0.03113 -0.01564 0.000001000.00000 140 D52 -0.00223 0.05551 0.000001000.00000 141 D53 0.02375 0.02454 0.000001000.00000 142 D54 0.03814 -0.03199 0.000001000.00000 143 D55 0.03953 0.00109 0.000001000.00000 144 D56 0.00618 0.07224 0.000001000.00000 145 D57 0.03215 0.04127 0.000001000.00000 146 D58 -0.02445 -0.02848 0.000001000.00000 147 D59 -0.02761 -0.04809 0.000001000.00000 148 D60 -0.01862 -0.03344 0.000001000.00000 149 D61 -0.03315 0.08474 0.000001000.00000 150 D62 -0.04843 0.09333 0.000001000.00000 151 D63 -0.00242 0.04460 0.000001000.00000 152 D64 -0.01770 0.05320 0.000001000.00000 153 D65 0.00130 -0.01610 0.000001000.00000 154 D66 -0.01398 -0.00750 0.000001000.00000 155 D67 0.03739 0.07928 0.000001000.00000 156 D68 0.02211 0.08788 0.000001000.00000 157 D69 -0.01452 0.02038 0.000001000.00000 158 D70 -0.16472 0.05295 0.000001000.00000 159 D71 -0.03989 0.01108 0.000001000.00000 160 D72 -0.01809 0.00018 0.000001000.00000 161 D73 -0.16829 0.03275 0.000001000.00000 162 D74 -0.04346 -0.00912 0.000001000.00000 163 D75 -0.01068 0.00552 0.000001000.00000 164 D76 -0.16089 0.03809 0.000001000.00000 165 D77 -0.03606 -0.00378 0.000001000.00000 166 D78 -0.01982 0.00230 0.000001000.00000 167 D79 -0.00990 -0.02444 0.000001000.00000 168 D80 -0.06760 -0.03590 0.000001000.00000 169 D81 -0.05767 -0.06265 0.000001000.00000 170 D82 -0.03789 0.02019 0.000001000.00000 171 D83 -0.02797 -0.00655 0.000001000.00000 172 D84 -0.20803 0.04841 0.000001000.00000 173 D85 -0.19342 0.05646 0.000001000.00000 174 D86 -0.00336 -0.01262 0.000001000.00000 175 D87 0.01124 -0.00457 0.000001000.00000 176 D88 0.01574 -0.12643 0.000001000.00000 177 D89 0.03034 -0.11838 0.000001000.00000 178 D90 -0.00362 -0.00276 0.000001000.00000 179 D91 0.13990 -0.03851 0.000001000.00000 180 D92 0.15969 -0.14652 0.000001000.00000 181 D93 -0.14766 0.04829 0.000001000.00000 182 D94 -0.00414 0.01254 0.000001000.00000 183 D95 0.01566 -0.09548 0.000001000.00000 184 D96 -0.20795 0.19836 0.000001000.00000 185 D97 -0.06443 0.16261 0.000001000.00000 186 D98 -0.04464 0.05459 0.000001000.00000 187 D99 0.10254 -0.03847 0.000001000.00000 188 D100 0.14201 -0.17733 0.000001000.00000 189 D101 0.00915 0.00705 0.000001000.00000 190 D102 -0.00197 0.00093 0.000001000.00000 191 D103 -0.00914 -0.00146 0.000001000.00000 192 D104 -0.02153 0.00409 0.000001000.00000 193 D105 0.14750 -0.03494 0.000001000.00000 194 D106 0.01009 -0.00949 0.000001000.00000 195 D107 -0.02289 0.08828 0.000001000.00000 196 D108 0.16273 -0.04192 0.000001000.00000 197 D109 0.02532 -0.01647 0.000001000.00000 198 D110 -0.00766 0.08130 0.000001000.00000 199 D111 -0.07584 0.08619 0.000001000.00000 200 D112 -0.20275 0.13344 0.000001000.00000 201 D113 -0.04296 -0.00795 0.000001000.00000 202 D114 -0.16987 0.03930 0.000001000.00000 203 D115 0.01787 0.02984 0.000001000.00000 204 D116 0.16420 -0.08582 0.000001000.00000 RFO step: Lambda0=2.324230307D-05 Lambda=-2.29201289D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05030618 RMS(Int)= 0.00633109 Iteration 2 RMS(Cart)= 0.00556785 RMS(Int)= 0.00283137 Iteration 3 RMS(Cart)= 0.00007507 RMS(Int)= 0.00283074 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00283074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60933 -0.00479 0.00000 -0.02713 -0.02787 2.58145 R2 2.64848 0.00075 0.00000 0.00787 0.00795 2.65643 R3 2.08224 -0.00025 0.00000 0.00055 0.00055 2.08280 R4 2.79566 0.00018 0.00000 0.00832 0.00742 2.80308 R5 4.86304 0.00046 0.00000 -0.00149 -0.00246 4.86058 R6 2.07931 0.00017 0.00000 0.00221 0.00221 2.08152 R7 4.01480 0.00236 0.00000 0.06893 0.07453 4.08933 R8 2.88634 0.00063 0.00000 0.00025 -0.00410 2.88223 R9 2.13165 0.00014 0.00000 -0.00073 -0.00073 2.13092 R10 2.12325 0.00018 0.00000 -0.00031 -0.00031 2.12295 R11 2.86188 0.00090 0.00000 -0.01669 -0.01997 2.84191 R12 2.12085 0.00027 0.00000 0.00230 0.00230 2.12315 R13 2.13232 0.00026 0.00000 -0.00406 -0.00349 2.12883 R14 2.67039 -0.00571 0.00000 -0.02550 -0.02484 2.64555 R15 3.52806 0.00141 0.00000 0.09399 0.09101 3.61907 R16 2.09438 0.00020 0.00000 -0.00269 -0.00269 2.09169 R17 3.70232 0.00662 0.00000 0.15919 0.15999 3.86231 R18 2.07989 -0.00026 0.00000 0.00035 0.00035 2.08024 R19 2.76764 0.00077 0.00000 0.00518 0.00903 2.77667 R20 2.66976 -0.00327 0.00000 -0.02132 -0.01065 2.65911 R21 2.05143 0.00275 0.00000 0.00405 0.00309 2.05452 R22 2.69827 0.00061 0.00000 -0.00411 -0.00892 2.68935 R23 2.30474 0.00143 0.00000 -0.00042 -0.00042 2.30431 R24 2.63343 0.00409 0.00000 0.00939 0.00210 2.63553 R25 2.85200 -0.00073 0.00000 -0.00040 0.00042 2.85242 R26 2.30507 0.00172 0.00000 -0.00059 -0.00059 2.30448 R27 2.10080 0.00228 0.00000 -0.00904 -0.00942 2.09139 R28 3.45802 0.00314 0.00000 0.08572 0.08748 3.54550 A1 2.09160 0.00052 0.00000 0.00161 -0.00050 2.09110 A2 2.10163 -0.00021 0.00000 0.00533 0.00632 2.10795 A3 2.08385 -0.00030 0.00000 -0.00643 -0.00521 2.07864 A4 2.09657 0.00110 0.00000 0.01192 0.01252 2.10909 A5 1.51357 -0.00113 0.00000 -0.01143 -0.00996 1.50361 A6 2.08552 -0.00008 0.00000 0.00231 0.00342 2.08894 A7 1.93317 -0.00045 0.00000 -0.00807 -0.00696 1.92620 A8 1.57908 0.00045 0.00000 -0.01061 -0.00971 1.56936 A9 2.08647 -0.00094 0.00000 -0.01157 -0.01352 2.07295 A10 1.43369 0.00008 0.00000 -0.00912 -0.00843 1.42526 A11 1.77938 0.00041 0.00000 0.00940 0.00804 1.78742 A12 1.50393 -0.00028 0.00000 -0.00016 -0.00170 1.50224 A13 2.00025 -0.00132 0.00000 -0.00128 -0.00065 1.99960 A14 1.86019 0.00065 0.00000 0.00693 0.00728 1.86747 A15 1.93063 -0.00015 0.00000 -0.00748 -0.00820 1.92243 A16 1.89618 0.00011 0.00000 -0.00320 -0.00401 1.89217 A17 1.91570 0.00106 0.00000 0.00564 0.00605 1.92175 A18 1.85410 -0.00030 0.00000 -0.00051 -0.00039 1.85371 A19 1.99759 -0.00022 0.00000 0.00067 0.00028 1.99786 A20 1.90302 0.00025 0.00000 0.00069 0.00035 1.90337 A21 1.86082 0.00034 0.00000 0.01187 0.01252 1.87333 A22 1.87366 -0.00021 0.00000 -0.00621 -0.00622 1.86744 A23 1.94574 0.00000 0.00000 -0.00232 -0.00271 1.94303 A24 1.87981 -0.00015 0.00000 -0.00508 -0.00464 1.87516 A25 2.00491 0.00073 0.00000 0.02026 0.02117 2.02608 A26 1.75235 -0.00009 0.00000 -0.01479 -0.01375 1.73859 A27 2.02133 -0.00030 0.00000 0.00292 0.00182 2.02315 A28 1.35661 0.00008 0.00000 0.01088 0.01090 1.36751 A29 1.83102 -0.00060 0.00000 -0.02227 -0.02259 1.80843 A30 2.03231 0.00017 0.00000 0.01051 0.00963 2.04193 A31 2.40039 -0.00059 0.00000 -0.04155 -0.04184 2.35855 A32 1.76350 -0.00020 0.00000 -0.01243 -0.01324 1.75026 A33 1.55161 -0.00043 0.00000 -0.01343 -0.01408 1.53753 A34 2.07959 0.00014 0.00000 0.00295 0.00262 2.08221 A35 2.09818 -0.00023 0.00000 -0.00935 -0.00917 2.08900 A36 2.09804 0.00003 0.00000 0.00471 0.00485 2.10289 A37 2.55462 -0.00403 0.00000 -0.09963 -0.10605 2.44856 A38 1.77599 0.00018 0.00000 0.01871 0.01509 1.79107 A39 0.94178 0.00124 0.00000 0.03539 0.03830 0.98008 A40 1.89007 0.00189 0.00000 0.01374 0.00323 1.89330 A41 2.01840 -0.00031 0.00000 0.02605 0.03436 2.05277 A42 2.17143 0.00092 0.00000 0.03034 0.02808 2.19952 A43 1.89175 -0.00171 0.00000 -0.00818 0.00014 1.89190 A44 2.38794 -0.00020 0.00000 0.00013 -0.00404 2.38390 A45 2.00324 0.00190 0.00000 0.00809 0.00399 2.00723 A46 1.88215 0.00033 0.00000 0.00044 -0.00206 1.88009 A47 1.89660 -0.00146 0.00000 0.00126 0.00505 1.90166 A48 2.04817 0.00154 0.00000 -0.00261 -0.00460 2.04357 A49 2.33781 -0.00006 0.00000 0.00203 0.00005 2.33786 A50 1.95619 -0.00027 0.00000 -0.01993 -0.01942 1.93677 A51 2.26199 -0.00362 0.00000 -0.05850 -0.06788 2.19411 A52 1.35643 0.00236 0.00000 0.04308 0.04483 1.40126 A53 1.83595 0.00098 0.00000 -0.00053 0.00000 1.83595 A54 2.13606 -0.00007 0.00000 -0.00115 -0.00252 2.13353 A55 1.90948 0.00074 0.00000 0.05008 0.05210 1.96159 A56 1.63109 0.00153 0.00000 0.03704 0.03654 1.66763 A57 1.77387 -0.00199 0.00000 -0.04018 -0.04281 1.73107 A58 1.19747 -0.00223 0.00000 -0.01781 -0.02013 1.17734 A59 1.23414 -0.00164 0.00000 -0.05677 -0.05597 1.17817 A60 2.21337 -0.00303 0.00000 -0.06183 -0.06316 2.15020 D1 0.48040 -0.00084 0.00000 -0.04019 -0.04080 0.43960 D2 -1.06674 -0.00064 0.00000 -0.02039 -0.02259 -1.08933 D3 -2.84491 -0.00047 0.00000 -0.02488 -0.02639 -2.87130 D4 -1.14140 -0.00113 0.00000 -0.02903 -0.03127 -1.17266 D5 -2.78042 -0.00078 0.00000 -0.03561 -0.03502 -2.81544 D6 1.95562 -0.00057 0.00000 -0.01582 -0.01681 1.93882 D7 0.17745 -0.00041 0.00000 -0.02030 -0.02060 0.15685 D8 1.88097 -0.00107 0.00000 -0.02445 -0.02548 1.85548 D9 0.08381 0.00049 0.00000 0.00830 0.00828 0.09209 D10 3.09552 -0.00004 0.00000 -0.00616 -0.00550 3.09002 D11 -2.93977 0.00042 0.00000 0.00297 0.00181 -2.93797 D12 0.07193 -0.00011 0.00000 -0.01149 -0.01197 0.05996 D13 -0.41172 0.00099 0.00000 0.02887 0.02851 -0.38321 D14 1.68639 0.00078 0.00000 0.02893 0.02818 1.71457 D15 -2.58855 0.00070 0.00000 0.02840 0.02758 -2.56097 D16 1.09772 -0.00008 0.00000 0.00916 0.01074 1.10845 D17 -3.08736 -0.00029 0.00000 0.00922 0.01041 -3.07695 D18 -1.07911 -0.00037 0.00000 0.00869 0.00980 -1.06931 D19 2.91369 0.00052 0.00000 0.01210 0.01247 2.92617 D20 -1.27139 0.00031 0.00000 0.01216 0.01215 -1.25924 D21 0.73686 0.00024 0.00000 0.01163 0.01154 0.74840 D22 1.49927 0.00058 0.00000 0.01506 0.01626 1.51553 D23 -2.68581 0.00037 0.00000 0.01513 0.01593 -2.66988 D24 -0.67756 0.00030 0.00000 0.01459 0.01532 -0.66223 D25 -1.52894 0.00598 0.00000 0.22064 0.21237 -1.31657 D26 1.14301 0.00015 0.00000 0.00268 0.00270 1.14571 D27 -2.97198 0.00088 0.00000 0.01849 0.01850 -2.95348 D28 2.65726 0.00487 0.00000 0.20777 0.19881 2.85607 D29 -0.95397 -0.00095 0.00000 -0.01019 -0.01087 -0.96484 D30 1.21421 -0.00023 0.00000 0.00562 0.00494 1.21916 D31 0.55613 0.00568 0.00000 0.22110 0.21416 0.77029 D32 -3.05510 -0.00015 0.00000 0.00314 0.00448 -3.05062 D33 -0.88691 0.00057 0.00000 0.01895 0.02029 -0.86662 D34 0.18122 0.00089 0.00000 0.01910 0.01914 0.20036 D35 -1.90111 -0.00029 0.00000 0.01004 0.00906 -1.89205 D36 2.27825 0.00063 0.00000 0.02038 0.02118 2.29943 D37 -0.16022 0.00027 0.00000 0.00932 0.00999 -0.15024 D38 1.93820 0.00003 0.00000 0.00230 0.00245 1.94065 D39 -2.32005 0.00016 0.00000 0.00299 0.00386 -2.31619 D40 -2.23825 0.00021 0.00000 0.00361 0.00400 -2.23425 D41 -0.13982 -0.00003 0.00000 -0.00342 -0.00354 -0.14336 D42 1.88511 0.00010 0.00000 -0.00272 -0.00213 1.88299 D43 2.02446 -0.00008 0.00000 0.00292 0.00342 2.02789 D44 -2.16030 -0.00031 0.00000 -0.00410 -0.00411 -2.16441 D45 -0.13536 -0.00019 0.00000 -0.00341 -0.00270 -0.13806 D46 0.67737 -0.00084 0.00000 -0.03470 -0.03559 0.64177 D47 -1.27615 -0.00036 0.00000 -0.00801 -0.00913 -1.28528 D48 3.12620 0.00003 0.00000 0.01382 0.01336 3.13955 D49 -1.71357 -0.00034 0.00000 0.00322 0.00236 -1.71121 D50 -1.43731 -0.00086 0.00000 -0.03154 -0.03176 -1.46907 D51 2.89236 -0.00039 0.00000 -0.00485 -0.00529 2.88707 D52 1.01152 0.00000 0.00000 0.01699 0.01719 1.02871 D53 2.45494 -0.00037 0.00000 0.00638 0.00620 2.46114 D54 2.79101 -0.00055 0.00000 -0.02031 -0.02092 2.77009 D55 0.83749 -0.00007 0.00000 0.00638 0.00555 0.84304 D56 -1.04334 0.00031 0.00000 0.02822 0.02803 -1.01531 D57 0.40008 -0.00005 0.00000 0.01761 0.01704 0.41711 D58 1.77111 -0.00043 0.00000 -0.02120 -0.02137 1.74975 D59 -0.42050 -0.00039 0.00000 -0.02882 -0.02873 -0.44923 D60 -2.47166 -0.00004 0.00000 -0.01688 -0.01690 -2.48855 D61 -0.66231 0.00050 0.00000 0.02527 0.02596 -0.63635 D62 2.60915 0.00105 0.00000 0.04080 0.04092 2.65008 D63 1.24414 0.00037 0.00000 0.00369 0.00541 1.24955 D64 -1.76758 0.00092 0.00000 0.01921 0.02036 -1.74721 D65 -3.10666 -0.00018 0.00000 -0.02051 -0.02041 -3.12707 D66 0.16481 0.00037 0.00000 -0.00498 -0.00545 0.15936 D67 1.06867 0.00111 0.00000 0.03995 0.03991 1.10858 D68 -1.94304 0.00166 0.00000 0.05548 0.05486 -1.88818 D69 1.25528 0.00056 0.00000 -0.00443 -0.00511 1.25017 D70 -2.67794 -0.00302 0.00000 -0.11774 -0.11405 -2.79199 D71 -0.84287 -0.00018 0.00000 -0.01826 -0.01765 -0.86052 D72 -0.82922 0.00001 0.00000 -0.01255 -0.01489 -0.84411 D73 1.52075 -0.00357 0.00000 -0.12586 -0.12383 1.39692 D74 -2.92738 -0.00073 0.00000 -0.02638 -0.02743 -2.95480 D75 -2.94858 0.00015 0.00000 -0.01010 -0.01153 -2.96010 D76 -0.59861 -0.00344 0.00000 -0.12340 -0.12047 -0.71908 D77 1.23645 -0.00059 0.00000 -0.02392 -0.02406 1.21239 D78 2.29132 -0.00018 0.00000 -0.01893 -0.01806 2.27326 D79 -0.23905 0.00008 0.00000 -0.00871 -0.00873 -0.24778 D80 0.30915 -0.00122 0.00000 -0.05133 -0.05043 0.25873 D81 -2.22121 -0.00096 0.00000 -0.04110 -0.04110 -2.26232 D82 -1.95443 -0.00039 0.00000 -0.01394 -0.01414 -1.96857 D83 1.79839 -0.00013 0.00000 -0.00371 -0.00481 1.79357 D84 2.61194 -0.00559 0.00000 -0.19424 -0.18279 2.42916 D85 -0.50273 -0.00527 0.00000 -0.19660 -0.18851 -0.69124 D86 -0.04415 0.00077 0.00000 0.03269 0.03457 -0.00957 D87 3.12437 0.00109 0.00000 0.03034 0.02884 -3.12997 D88 -2.57463 -0.00285 0.00000 -0.06911 -0.07037 -2.64500 D89 0.59388 -0.00253 0.00000 -0.07146 -0.07610 0.51779 D90 -0.17673 -0.00005 0.00000 0.01179 0.01353 -0.16320 D91 -2.71419 0.00464 0.00000 0.12234 0.12935 -2.58484 D92 1.37954 0.00269 0.00000 0.05261 0.05617 1.43570 D93 2.69770 -0.00502 0.00000 -0.14799 -0.15628 2.54142 D94 0.16024 -0.00033 0.00000 -0.03745 -0.04046 0.11978 D95 -2.02922 -0.00227 0.00000 -0.10717 -0.11364 -2.14286 D96 -1.12157 -0.00149 0.00000 -0.03770 -0.03858 -1.16015 D97 2.62415 0.00321 0.00000 0.07285 0.07724 2.70140 D98 0.43469 0.00126 0.00000 0.00312 0.00406 0.43875 D99 -2.48634 0.00504 0.00000 0.14468 0.14773 -2.33861 D100 1.37656 0.00050 0.00000 0.03118 0.03117 1.40773 D101 -0.10306 -0.00065 0.00000 -0.01273 -0.01259 -0.11566 D102 3.01824 -0.00091 0.00000 -0.01103 -0.00837 3.00986 D103 0.20328 0.00019 0.00000 -0.01090 -0.01227 0.19101 D104 -2.97045 0.00071 0.00000 0.00726 0.00711 -2.96334 D105 -2.61784 0.00395 0.00000 0.14345 0.14179 -2.47605 D106 -0.22836 0.00028 0.00000 0.03133 0.03323 -0.19513 D107 2.09583 0.00144 0.00000 0.06466 0.06901 2.16485 D108 0.56339 0.00327 0.00000 0.12116 0.11792 0.68132 D109 2.95287 -0.00039 0.00000 0.00904 0.00937 2.96224 D110 -1.00612 0.00077 0.00000 0.04238 0.04515 -0.96097 D111 -1.89390 -0.00109 0.00000 -0.00210 -0.00399 -1.89788 D112 -1.15076 -0.00336 0.00000 -0.04947 -0.04999 -1.20075 D113 2.23317 -0.00319 0.00000 -0.05016 -0.05589 2.17728 D114 2.97631 -0.00546 0.00000 -0.09753 -0.10189 2.87442 D115 0.31634 -0.00001 0.00000 0.01192 0.01168 0.32802 D116 -0.41446 0.00247 0.00000 0.04658 0.04563 -0.36882 Item Value Threshold Converged? Maximum Force 0.006616 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.301916 0.001800 NO RMS Displacement 0.053742 0.001200 NO Predicted change in Energy=-1.660136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649528 -0.756679 0.914409 2 6 0 1.606360 -1.464730 0.244170 3 6 0 2.847652 -0.805531 -0.230066 4 6 0 2.739814 0.707085 -0.393273 5 6 0 1.346013 1.251877 -0.244403 6 6 0 0.542164 0.631279 0.719230 7 6 0 0.399121 -0.728993 -1.904551 8 6 0 -0.811811 -1.030086 -2.680419 9 8 0 -1.363812 0.196427 -3.145485 10 6 0 -0.636955 1.235965 -2.565723 11 6 0 0.593997 0.664589 -1.904910 12 1 0 -0.109016 -1.272244 1.525621 13 1 0 1.535705 -2.562682 0.191313 14 1 0 3.649380 -1.025314 0.531831 15 1 0 3.191643 -1.274164 -1.191374 16 1 0 3.372936 1.206490 0.389062 17 1 0 3.176610 0.968223 -1.398304 18 1 0 1.240481 2.348000 -0.356409 19 1 0 -0.260254 1.192217 1.222488 20 1 0 1.181001 -1.483944 -1.877507 21 8 0 -1.438770 -2.028468 -2.991972 22 8 0 -1.082227 2.363952 -2.694188 23 1 0 1.526631 1.130255 -2.276617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366047 0.000000 3 C 2.478701 1.483324 0.000000 4 C 2.867391 2.531369 1.525212 0.000000 5 C 2.421206 2.772442 2.547165 1.503875 0.000000 6 C 1.405720 2.398218 2.877648 2.464361 1.399966 7 C 2.830196 2.572107 2.967332 3.134505 2.752551 8 C 3.890122 3.819644 4.409798 4.567585 3.974636 9 O 4.630842 4.803241 5.219197 4.967412 4.107724 10 C 4.211531 4.496856 4.665350 4.049916 3.053022 11 C 3.157792 3.190207 3.169434 2.625144 1.915129 12 H 1.102168 2.149810 3.470179 3.964307 3.409000 13 H 2.137714 1.101492 2.233013 3.533128 3.844046 14 H 3.036057 2.109447 1.127634 2.164332 3.330711 15 H 3.341326 2.147143 1.123414 2.183223 3.268637 16 H 3.398084 3.205807 2.169671 1.123521 2.124090 17 H 3.835371 3.329064 2.149231 1.126530 2.182437 18 H 3.406353 3.877044 3.541711 2.223052 1.106873 19 H 2.172743 3.391271 3.969885 3.441866 2.176102 20 H 2.933628 2.163980 2.439678 3.071392 3.190449 21 O 4.608498 4.479200 5.243769 5.630013 5.105371 22 O 5.075361 5.524604 5.617959 4.758930 3.624156 23 H 3.809525 3.618656 3.111388 2.279884 2.043846 6 7 8 9 10 6 C 0.000000 7 C 2.958890 0.000000 8 C 4.018830 1.469348 0.000000 9 O 4.331035 2.346115 1.423140 0.000000 10 C 3.542159 2.317685 2.275679 1.394662 0.000000 11 C 2.624864 1.407141 2.334445 2.364576 1.509433 12 H 2.167418 3.509901 4.271221 5.054774 4.827932 13 H 3.386326 3.007804 4.013293 5.210960 5.172178 14 H 3.526217 4.072829 5.497344 6.336197 5.751599 15 H 3.781648 2.933259 4.278373 5.170432 4.779932 16 H 2.907430 4.224965 5.651203 5.995835 4.981050 17 H 3.396732 3.294126 4.641611 4.925823 3.997228 18 H 2.142843 3.545774 4.585236 4.380703 3.105231 19 H 1.100815 3.728833 4.524989 4.613960 3.807146 20 H 3.409592 1.087206 2.195894 3.302648 3.343128 21 O 4.977085 2.499793 1.219389 2.231444 3.388379 22 O 4.158392 3.519123 3.404821 2.231843 1.219477 23 H 3.192688 2.206018 3.209118 3.159371 2.185375 11 12 13 14 15 11 C 0.000000 12 H 4.001761 0.000000 13 H 3.961849 2.480063 0.000000 14 H 4.257798 3.895399 2.635730 0.000000 15 H 3.318985 4.275092 2.512814 1.800245 0.000000 16 H 3.643963 4.422655 4.197759 2.253387 2.946912 17 H 2.649289 4.936027 4.205561 2.814804 2.251965 18 H 2.376904 4.297597 4.949945 4.239223 4.198127 19 H 3.284624 2.487635 4.288129 4.547492 4.881122 20 H 2.227446 3.645578 2.359981 3.479675 2.134823 21 O 3.544912 4.769567 4.389327 6.269990 5.025123 22 O 2.514065 5.654719 6.281036 6.654504 5.810362 23 H 1.106715 4.785850 4.441683 4.127944 3.119495 16 17 18 19 20 16 H 0.000000 17 H 1.813834 0.000000 18 H 2.531035 2.595751 0.000000 19 H 3.727583 4.327904 2.465959 0.000000 20 H 4.144918 3.197688 4.123235 4.341545 0.000000 21 O 6.711845 5.729019 5.768713 5.433542 2.898576 22 O 5.540274 4.665304 3.295518 4.170006 4.538223 23 H 3.243533 1.876198 2.291721 3.929444 2.666980 21 22 23 21 O 0.000000 22 O 4.416916 0.000000 23 H 4.391226 2.915907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748429 -0.701917 -1.410435 2 6 0 -2.016193 -1.335105 -0.229987 3 6 0 -2.511325 -0.576540 0.944608 4 6 0 -2.197051 0.915633 0.914259 5 6 0 -1.267666 1.334102 -0.191529 6 6 0 -1.422297 0.665448 -1.411733 7 6 0 0.404320 -0.763484 0.425835 8 6 0 1.782014 -1.192142 0.147994 9 8 0 2.599363 -0.032482 0.036375 10 6 0 1.762729 1.082473 0.081113 11 6 0 0.380094 0.641682 0.496338 12 1 0 -1.679996 -1.270146 -2.352352 13 1 0 -2.018731 -2.435857 -0.189694 14 1 0 -3.631399 -0.704163 0.971173 15 1 0 -2.120951 -1.034232 1.893389 16 1 0 -3.153047 1.489060 0.774432 17 1 0 -1.782335 1.191911 1.924582 18 1 0 -1.024875 2.413056 -0.237126 19 1 0 -1.159264 1.162369 -2.358135 20 1 0 -0.231103 -1.442967 0.988468 21 8 0 2.363419 -2.250692 -0.020380 22 8 0 2.260729 2.161710 -0.191590 23 1 0 0.016435 1.181776 1.391250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987773 0.6662430 0.5317979 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 455.2737967804 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.008703 0.010756 -0.000399 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.100291480534E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005446248 -0.002709680 0.003285819 2 6 -0.001036907 0.002150834 0.006427318 3 6 -0.000370753 -0.001393538 0.000674170 4 6 0.002974760 -0.003231655 -0.001560703 5 6 -0.003638688 0.000599347 0.023055259 6 6 -0.001942381 0.008717611 -0.000788057 7 6 0.017556064 -0.000679549 -0.026216346 8 6 -0.010858656 0.004244044 0.016116743 9 8 -0.003070260 -0.002158832 0.002490323 10 6 -0.001769869 0.003270293 0.010822830 11 6 0.002858513 -0.010463815 -0.015371258 12 1 -0.001048915 0.000053062 -0.001410265 13 1 0.003824565 -0.000073215 -0.000663781 14 1 -0.000007081 -0.000926612 -0.000220269 15 1 -0.000116899 0.000196600 -0.000328406 16 1 0.000623522 0.000533168 -0.000256693 17 1 0.000952629 0.003180580 0.003487770 18 1 0.001465345 0.000514000 -0.002454349 19 1 -0.001171470 -0.000455596 -0.001385569 20 1 -0.001425088 -0.002977097 -0.000500080 21 8 0.001917471 -0.002161842 -0.002697474 22 8 0.001107020 0.002308330 -0.001595052 23 1 -0.001376676 0.001463562 -0.010911930 ------------------------------------------------------------------- Cartesian Forces: Max 0.026216346 RMS 0.006433060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007668795 RMS 0.001824589 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 --- -0.03218 -0.00402 0.00150 0.00316 0.00451 Eigenvalues --- 0.00758 0.00797 0.00919 0.01107 0.01339 Eigenvalues --- 0.01420 0.01493 0.01786 0.01830 0.02023 Eigenvalues --- 0.02232 0.02465 0.02634 0.02789 0.03075 Eigenvalues --- 0.03267 0.03300 0.03410 0.03598 0.03934 Eigenvalues --- 0.04031 0.04334 0.04994 0.05076 0.06662 Eigenvalues --- 0.07188 0.07789 0.08251 0.09872 0.10076 Eigenvalues --- 0.10332 0.12523 0.13705 0.15139 0.17556 Eigenvalues --- 0.19263 0.25038 0.25373 0.26304 0.27980 Eigenvalues --- 0.29046 0.30817 0.31468 0.32060 0.32310 Eigenvalues --- 0.32668 0.33806 0.34997 0.35470 0.35723 Eigenvalues --- 0.37377 0.37770 0.37979 0.42177 0.52568 Eigenvalues --- 0.63295 1.16259 1.170961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R5 A57 D96 A58 1 0.43841 0.42961 0.19286 0.18747 0.17407 D97 D100 D88 D92 D89 1 0.16852 -0.16574 -0.14310 -0.14054 -0.13500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03449 -0.03311 0.00675 -0.03218 2 R2 -0.01430 0.05208 -0.01518 -0.00402 3 R3 -0.00201 0.00208 0.00179 0.00150 4 R4 0.00577 -0.01936 0.00682 0.00316 5 R5 -0.30122 0.42961 -0.00337 0.00451 6 R6 0.00392 -0.00413 -0.00188 0.00758 7 R7 0.08193 0.13039 0.00997 0.00797 8 R8 -0.00805 -0.00547 -0.00061 0.00919 9 R9 -0.00197 0.00204 0.00437 0.01107 10 R10 -0.00098 -0.00078 0.00043 0.01339 11 R11 -0.00066 -0.01142 -0.00439 0.01420 12 R12 -0.00100 0.00478 -0.00057 0.01493 13 R13 -0.00154 0.01096 0.00135 0.01786 14 R14 0.02222 -0.05618 -0.00030 0.01830 15 R15 -0.17894 0.43841 -0.00240 0.02023 16 R16 0.00265 -0.00976 0.00083 0.02232 17 R17 0.13021 0.10796 0.00013 0.02465 18 R18 -0.00168 0.00261 0.00044 0.02634 19 R19 0.00915 0.00313 -0.00110 0.02789 20 R20 0.05167 -0.07135 -0.00024 0.03075 21 R21 -0.01196 -0.03226 0.00008 0.03267 22 R22 -0.01672 -0.00127 -0.00012 0.03300 23 R23 0.00009 -0.00090 -0.00028 0.03410 24 R24 -0.00306 -0.00039 0.00020 0.03598 25 R25 0.00496 0.00418 -0.00035 0.03934 26 R26 0.00007 -0.00048 0.00031 0.04031 27 R27 0.00382 -0.06946 0.00042 0.04334 28 R28 0.24500 0.05259 0.00084 0.04994 29 A1 -0.01184 0.01031 0.00014 0.05076 30 A2 -0.00181 0.00851 -0.00064 0.06662 31 A3 0.01537 -0.01992 0.00067 0.07188 32 A4 -0.00635 0.02695 -0.00019 0.07789 33 A5 0.00895 -0.02541 0.00034 0.08251 34 A6 -0.00532 -0.00013 -0.00009 0.09872 35 A7 0.05161 -0.09359 0.00058 0.10076 36 A8 0.06026 -0.04438 -0.00074 0.10332 37 A9 -0.00448 -0.00874 -0.00012 0.12523 38 A10 0.03862 0.00164 -0.00183 0.13705 39 A11 0.02632 -0.03420 0.00358 0.15139 40 A12 0.00415 -0.01657 0.00249 0.17556 41 A13 -0.01479 0.00975 -0.00699 0.19263 42 A14 0.00611 -0.00359 -0.00227 0.25038 43 A15 -0.00035 -0.00297 0.00599 0.25373 44 A16 0.00274 -0.01694 0.00016 0.26304 45 A17 0.00522 0.01085 -0.00444 0.27980 46 A18 0.00238 0.00150 -0.00342 0.29046 47 A19 0.00068 0.00437 -0.00136 0.30817 48 A20 0.00048 -0.00821 0.00118 0.31468 49 A21 0.01228 0.01979 -0.00170 0.32060 50 A22 0.00001 -0.00728 0.00031 0.32310 51 A23 -0.01404 0.00049 0.00048 0.32668 52 A24 0.00060 -0.01079 0.00038 0.33806 53 A25 -0.00722 0.04464 0.00072 0.34997 54 A26 0.03972 -0.03955 -0.00032 0.35470 55 A27 -0.01325 0.01047 -0.00068 0.35723 56 A28 0.05556 -0.00444 0.00202 0.37377 57 A29 -0.01285 -0.02979 -0.00145 0.37770 58 A30 -0.00894 0.01960 -0.00119 0.37979 59 A31 -0.01111 -0.07702 0.00235 0.42177 60 A32 0.01980 -0.04848 0.00029 0.52568 61 A33 0.00076 -0.02699 0.00367 0.63295 62 A34 -0.01374 -0.00385 0.00069 1.16259 63 A35 0.01645 -0.01283 0.00289 1.17096 64 A36 -0.00017 0.01550 0.000001000.00000 65 A37 -0.10439 0.02497 0.000001000.00000 66 A38 0.02021 -0.02626 0.000001000.00000 67 A39 0.17442 -0.13075 0.000001000.00000 68 A40 -0.00766 0.00995 0.000001000.00000 69 A41 -0.04547 0.05136 0.000001000.00000 70 A42 0.02175 0.02041 0.000001000.00000 71 A43 0.00997 0.00089 0.000001000.00000 72 A44 -0.00958 -0.00255 0.000001000.00000 73 A45 -0.00050 0.00153 0.000001000.00000 74 A46 0.00293 -0.01830 0.000001000.00000 75 A47 0.01520 0.00304 0.000001000.00000 76 A48 -0.00824 0.00037 0.000001000.00000 77 A49 -0.00713 -0.00325 0.000001000.00000 78 A50 -0.00469 -0.01386 0.000001000.00000 79 A51 -0.08835 0.01953 0.000001000.00000 80 A52 0.14499 -0.12226 0.000001000.00000 81 A53 -0.01642 0.00452 0.000001000.00000 82 A54 -0.02832 0.05097 0.000001000.00000 83 A55 0.00994 0.04950 0.000001000.00000 84 A56 0.01449 0.00790 0.000001000.00000 85 A57 -0.21626 0.19286 0.000001000.00000 86 A58 -0.14054 0.17407 0.000001000.00000 87 A59 -0.07266 -0.03029 0.000001000.00000 88 A60 -0.16837 0.12229 0.000001000.00000 89 D1 0.07215 -0.10480 0.000001000.00000 90 D2 -0.00421 -0.03520 0.000001000.00000 91 D3 -0.03936 0.01866 0.000001000.00000 92 D4 -0.00448 -0.06012 0.000001000.00000 93 D5 0.09087 -0.11741 0.000001000.00000 94 D6 0.01450 -0.04781 0.000001000.00000 95 D7 -0.02064 0.00605 0.000001000.00000 96 D8 0.01423 -0.07273 0.000001000.00000 97 D9 -0.00826 -0.00645 0.000001000.00000 98 D10 0.01165 -0.01447 0.000001000.00000 99 D11 -0.02558 0.00413 0.000001000.00000 100 D12 -0.00567 -0.00388 0.000001000.00000 101 D13 -0.07514 0.11473 0.000001000.00000 102 D14 -0.07653 0.09686 0.000001000.00000 103 D15 -0.07055 0.09516 0.000001000.00000 104 D16 -0.02829 0.05721 0.000001000.00000 105 D17 -0.02968 0.03934 0.000001000.00000 106 D18 -0.02370 0.03764 0.000001000.00000 107 D19 0.03545 -0.00840 0.000001000.00000 108 D20 0.03406 -0.02628 0.000001000.00000 109 D21 0.04003 -0.02797 0.000001000.00000 110 D22 0.00715 0.00789 0.000001000.00000 111 D23 0.00576 -0.00999 0.000001000.00000 112 D24 0.01174 -0.01168 0.000001000.00000 113 D25 0.16811 0.00834 0.000001000.00000 114 D26 0.00102 0.02096 0.000001000.00000 115 D27 -0.02038 0.08915 0.000001000.00000 116 D28 0.17963 -0.02328 0.000001000.00000 117 D29 0.01254 -0.01066 0.000001000.00000 118 D30 -0.00885 0.05754 0.000001000.00000 119 D31 0.16583 0.00113 0.000001000.00000 120 D32 -0.00126 0.01374 0.000001000.00000 121 D33 -0.02265 0.08194 0.000001000.00000 122 D34 -0.01773 0.08771 0.000001000.00000 123 D35 -0.02651 0.06252 0.000001000.00000 124 D36 -0.01475 0.06828 0.000001000.00000 125 D37 0.01793 -0.02038 0.000001000.00000 126 D38 0.01874 -0.03276 0.000001000.00000 127 D39 0.02629 -0.03907 0.000001000.00000 128 D40 0.01767 -0.00999 0.000001000.00000 129 D41 0.01847 -0.02236 0.000001000.00000 130 D42 0.02603 -0.02867 0.000001000.00000 131 D43 0.01041 -0.00811 0.000001000.00000 132 D44 0.01121 -0.02048 0.000001000.00000 133 D45 0.01877 -0.02679 0.000001000.00000 134 D46 0.04231 -0.06848 0.000001000.00000 135 D47 0.03673 -0.02665 0.000001000.00000 136 D48 -0.00406 0.04811 0.000001000.00000 137 D49 0.02932 0.01200 0.000001000.00000 138 D50 0.04127 -0.05564 0.000001000.00000 139 D51 0.03569 -0.01380 0.000001000.00000 140 D52 -0.00510 0.06095 0.000001000.00000 141 D53 0.02828 0.02484 0.000001000.00000 142 D54 0.04817 -0.03859 0.000001000.00000 143 D55 0.04259 0.00324 0.000001000.00000 144 D56 0.00180 0.07800 0.000001000.00000 145 D57 0.03518 0.04189 0.000001000.00000 146 D58 -0.02723 -0.03194 0.000001000.00000 147 D59 -0.02741 -0.05183 0.000001000.00000 148 D60 -0.02006 -0.03689 0.000001000.00000 149 D61 -0.04639 0.09227 0.000001000.00000 150 D62 -0.06785 0.10275 0.000001000.00000 151 D63 -0.00983 0.04609 0.000001000.00000 152 D64 -0.03130 0.05657 0.000001000.00000 153 D65 0.00209 -0.02233 0.000001000.00000 154 D66 -0.01937 -0.01185 0.000001000.00000 155 D67 0.02533 0.08279 0.000001000.00000 156 D68 0.00387 0.09327 0.000001000.00000 157 D69 -0.02110 0.01676 0.000001000.00000 158 D70 -0.14706 0.02786 0.000001000.00000 159 D71 -0.04053 0.00466 0.000001000.00000 160 D72 -0.02397 -0.00663 0.000001000.00000 161 D73 -0.14992 0.00447 0.000001000.00000 162 D74 -0.04339 -0.01874 0.000001000.00000 163 D75 -0.01740 0.00178 0.000001000.00000 164 D76 -0.14335 0.01288 0.000001000.00000 165 D77 -0.03682 -0.01033 0.000001000.00000 166 D78 -0.01970 -0.00426 0.000001000.00000 167 D79 -0.01142 -0.02459 0.000001000.00000 168 D80 -0.06289 -0.04481 0.000001000.00000 169 D81 -0.05461 -0.06514 0.000001000.00000 170 D82 -0.04144 0.01386 0.000001000.00000 171 D83 -0.03316 -0.00647 0.000001000.00000 172 D84 -0.17043 0.00345 0.000001000.00000 173 D85 -0.16369 0.01155 0.000001000.00000 174 D86 -0.00113 -0.00199 0.000001000.00000 175 D87 0.00561 0.00611 0.000001000.00000 176 D88 0.04282 -0.14310 0.000001000.00000 177 D89 0.04957 -0.13500 0.000001000.00000 178 D90 0.00416 0.00056 0.000001000.00000 179 D91 0.14350 -0.01840 0.000001000.00000 180 D92 0.17081 -0.14054 0.000001000.00000 181 D93 -0.15001 0.02035 0.000001000.00000 182 D94 -0.01067 0.00139 0.000001000.00000 183 D95 0.01664 -0.12075 0.000001000.00000 184 D96 -0.22455 0.18747 0.000001000.00000 185 D97 -0.08521 0.16852 0.000001000.00000 186 D98 -0.05790 0.04637 0.000001000.00000 187 D99 0.09264 0.00223 0.000001000.00000 188 D100 0.16015 -0.16574 0.000001000.00000 189 D101 0.01250 0.00223 0.000001000.00000 190 D102 0.00723 -0.00397 0.000001000.00000 191 D103 -0.01632 -0.00277 0.000001000.00000 192 D104 -0.02780 0.00769 0.000001000.00000 193 D105 0.13075 -0.00402 0.000001000.00000 194 D106 0.01772 -0.00140 0.000001000.00000 195 D107 -0.02653 0.11070 0.000001000.00000 196 D108 0.14491 -0.01702 0.000001000.00000 197 D109 0.03188 -0.01439 0.000001000.00000 198 D110 -0.01237 0.09771 0.000001000.00000 199 D111 -0.08166 0.08904 0.000001000.00000 200 D112 -0.18942 0.12172 0.000001000.00000 201 D113 -0.03954 -0.02177 0.000001000.00000 202 D114 -0.14730 0.01091 0.000001000.00000 203 D115 0.01990 0.02991 0.000001000.00000 204 D116 0.15123 -0.07372 0.000001000.00000 RFO step: Lambda0=1.358986855D-03 Lambda=-2.13737635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.05724732 RMS(Int)= 0.00398598 Iteration 2 RMS(Cart)= 0.00374223 RMS(Int)= 0.00239940 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00239930 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00239930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58145 0.00587 0.00000 0.03083 0.03030 2.61176 R2 2.65643 0.00339 0.00000 -0.00278 -0.00282 2.65361 R3 2.08280 -0.00008 0.00000 -0.00188 -0.00188 2.08092 R4 2.80308 -0.00080 0.00000 -0.00015 -0.00101 2.80207 R5 4.86058 0.00196 0.00000 -0.13249 -0.13485 4.72573 R6 2.08152 -0.00014 0.00000 0.00002 0.00002 2.08154 R7 4.08933 0.00356 0.00000 0.04794 0.05326 4.14259 R8 2.88223 0.00172 0.00000 -0.00060 -0.00383 2.87840 R9 2.13092 0.00003 0.00000 -0.00119 -0.00119 2.12973 R10 2.12295 0.00016 0.00000 0.00049 0.00049 2.12344 R11 2.84191 0.00389 0.00000 0.00294 0.00126 2.84317 R12 2.12315 0.00041 0.00000 0.00035 0.00035 2.12349 R13 2.12883 0.00009 0.00000 0.00171 0.00225 2.13109 R14 2.64555 -0.00188 0.00000 -0.00304 -0.00266 2.64289 R15 3.61907 0.00559 0.00000 0.03808 0.03595 3.65502 R16 2.09169 0.00062 0.00000 -0.00140 -0.00140 2.09028 R17 3.86231 0.00767 0.00000 0.10484 0.10544 3.96775 R18 2.08024 -0.00001 0.00000 -0.00053 -0.00053 2.07971 R19 2.77667 -0.00083 0.00000 0.00529 0.00809 2.78476 R20 2.65911 -0.00350 0.00000 -0.00234 0.00578 2.66489 R21 2.05452 0.00116 0.00000 0.00492 0.00508 2.05960 R22 2.68935 0.00155 0.00000 -0.00512 -0.00854 2.68080 R23 2.30431 0.00147 0.00000 -0.00016 -0.00016 2.30415 R24 2.63553 0.00402 0.00000 0.00813 0.00273 2.63826 R25 2.85242 -0.00146 0.00000 -0.00705 -0.00653 2.84589 R26 2.30448 0.00190 0.00000 -0.00038 -0.00038 2.30410 R27 2.09139 0.00221 0.00000 -0.00473 -0.00498 2.08641 R28 3.54550 0.00338 0.00000 0.05353 0.05437 3.59987 A1 2.09110 -0.00071 0.00000 -0.00408 -0.00527 2.08583 A2 2.10795 0.00048 0.00000 -0.00278 -0.00224 2.10572 A3 2.07864 0.00020 0.00000 0.00702 0.00773 2.08637 A4 2.10909 0.00094 0.00000 -0.00193 -0.00152 2.10756 A5 1.50361 -0.00059 0.00000 0.00921 0.01074 1.51434 A6 2.08894 0.00028 0.00000 0.00384 0.00425 2.09319 A7 1.92620 -0.00048 0.00000 0.03250 0.03228 1.95848 A8 1.56936 0.00038 0.00000 0.01238 0.01281 1.58218 A9 2.07295 -0.00118 0.00000 -0.00722 -0.00872 2.06423 A10 1.42526 0.00013 0.00000 -0.00531 -0.00446 1.42080 A11 1.78742 0.00013 0.00000 0.01007 0.00877 1.79618 A12 1.50224 -0.00019 0.00000 0.00215 0.00149 1.50373 A13 1.99960 -0.00040 0.00000 0.00299 0.00355 2.00315 A14 1.86747 0.00036 0.00000 0.00543 0.00548 1.87295 A15 1.92243 -0.00038 0.00000 -0.00642 -0.00682 1.91561 A16 1.89217 0.00026 0.00000 0.00091 0.00052 1.89268 A17 1.92175 0.00033 0.00000 -0.00268 -0.00268 1.91907 A18 1.85371 -0.00013 0.00000 -0.00002 0.00008 1.85379 A19 1.99786 0.00004 0.00000 -0.00353 -0.00380 1.99406 A20 1.90337 0.00061 0.00000 0.00333 0.00322 1.90659 A21 1.87333 -0.00027 0.00000 0.00224 0.00220 1.87553 A22 1.86744 -0.00044 0.00000 -0.00211 -0.00212 1.86532 A23 1.94303 0.00013 0.00000 -0.00046 -0.00031 1.94272 A24 1.87516 -0.00006 0.00000 0.00087 0.00116 1.87632 A25 2.02608 0.00174 0.00000 0.01810 0.01853 2.04461 A26 1.73859 -0.00146 0.00000 -0.01721 -0.01681 1.72179 A27 2.02315 -0.00007 0.00000 0.00127 0.00062 2.02377 A28 1.36751 -0.00092 0.00000 0.00069 0.00082 1.36833 A29 1.80843 -0.00055 0.00000 -0.02298 -0.02294 1.78549 A30 2.04193 -0.00049 0.00000 0.00409 0.00371 2.04564 A31 2.35855 -0.00080 0.00000 -0.03357 -0.03385 2.32470 A32 1.75026 0.00015 0.00000 0.00326 0.00280 1.75306 A33 1.53753 -0.00005 0.00000 -0.00154 -0.00178 1.53575 A34 2.08221 -0.00076 0.00000 -0.00346 -0.00353 2.07868 A35 2.08900 0.00038 0.00000 0.00219 0.00222 2.09122 A36 2.10289 0.00031 0.00000 0.00059 0.00066 2.10355 A37 2.44856 -0.00490 0.00000 -0.11665 -0.12259 2.32597 A38 1.79107 0.00042 0.00000 0.01960 0.01690 1.80797 A39 0.98008 0.00097 0.00000 0.08339 0.08598 1.06606 A40 1.89330 0.00160 0.00000 0.00122 -0.00675 1.88655 A41 2.05277 -0.00014 0.00000 0.01129 0.02328 2.07604 A42 2.19952 0.00077 0.00000 0.01160 0.00718 2.20670 A43 1.89190 -0.00134 0.00000 -0.00209 0.00387 1.89576 A44 2.38390 -0.00063 0.00000 -0.00353 -0.00654 2.37736 A45 2.00723 0.00198 0.00000 0.00580 0.00282 2.01004 A46 1.88009 -0.00003 0.00000 0.00218 0.00050 1.88060 A47 1.90166 -0.00176 0.00000 -0.00029 0.00227 1.90393 A48 2.04357 0.00193 0.00000 -0.00277 -0.00416 2.03941 A49 2.33786 -0.00015 0.00000 0.00335 0.00195 2.33981 A50 1.93677 0.00053 0.00000 -0.00619 -0.00587 1.93091 A51 2.19411 -0.00484 0.00000 -0.07636 -0.08222 2.11189 A52 1.40126 0.00109 0.00000 0.03854 0.04006 1.44132 A53 1.83595 0.00169 0.00000 0.00522 0.00555 1.84151 A54 2.13353 -0.00054 0.00000 -0.01313 -0.01469 2.11884 A55 1.96159 0.00129 0.00000 0.04902 0.05113 2.01271 A56 1.66763 0.00139 0.00000 0.02039 0.02004 1.68767 A57 1.73107 -0.00113 0.00000 -0.10478 -0.10577 1.62529 A58 1.17734 -0.00062 0.00000 -0.02415 -0.02560 1.15173 A59 1.17817 -0.00088 0.00000 -0.02845 -0.02832 1.14985 A60 2.15020 -0.00159 0.00000 -0.04921 -0.05017 2.10003 D1 0.43960 -0.00058 0.00000 0.00457 0.00435 0.44395 D2 -1.08933 -0.00057 0.00000 -0.01560 -0.01715 -1.10648 D3 -2.87130 -0.00041 0.00000 -0.03265 -0.03369 -2.90499 D4 -1.17266 -0.00082 0.00000 -0.00805 -0.00936 -1.18203 D5 -2.81544 -0.00076 0.00000 0.00668 0.00717 -2.80827 D6 1.93882 -0.00076 0.00000 -0.01349 -0.01433 1.92449 D7 0.15685 -0.00060 0.00000 -0.03055 -0.03087 0.12598 D8 1.85548 -0.00101 0.00000 -0.00595 -0.00654 1.84894 D9 0.09209 0.00013 0.00000 -0.00360 -0.00366 0.08843 D10 3.09002 -0.00043 0.00000 -0.00894 -0.00869 3.08133 D11 -2.93797 0.00029 0.00000 -0.00505 -0.00581 -2.94378 D12 0.05996 -0.00027 0.00000 -0.01039 -0.01084 0.04913 D13 -0.38321 0.00052 0.00000 -0.01853 -0.01899 -0.40220 D14 1.71457 0.00085 0.00000 -0.01170 -0.01220 1.70237 D15 -2.56097 0.00069 0.00000 -0.01202 -0.01260 -2.57357 D16 1.10845 0.00001 0.00000 -0.00028 0.00122 1.10967 D17 -3.07695 0.00034 0.00000 0.00655 0.00801 -3.06894 D18 -1.06931 0.00018 0.00000 0.00623 0.00761 -1.06170 D19 2.92617 0.00022 0.00000 0.01731 0.01721 2.94337 D20 -1.25924 0.00055 0.00000 0.02414 0.02400 -1.23524 D21 0.74840 0.00039 0.00000 0.02382 0.02361 0.77201 D22 1.51553 0.00009 0.00000 0.01618 0.01596 1.53148 D23 -2.66988 0.00042 0.00000 0.02301 0.02275 -2.64713 D24 -0.66223 0.00026 0.00000 0.02269 0.02235 -0.63988 D25 -1.31657 0.00431 0.00000 0.15655 0.14877 -1.16780 D26 1.14571 0.00005 0.00000 -0.01301 -0.01349 1.13222 D27 -2.95348 0.00052 0.00000 -0.02837 -0.02685 -2.98033 D28 2.85607 0.00338 0.00000 0.15986 0.15152 3.00759 D29 -0.96484 -0.00089 0.00000 -0.00971 -0.01074 -0.97558 D30 1.21916 -0.00042 0.00000 -0.02507 -0.02410 1.19505 D31 0.77029 0.00448 0.00000 0.16294 0.15604 0.92632 D32 -3.05062 0.00022 0.00000 -0.00662 -0.00623 -3.05684 D33 -0.86662 0.00069 0.00000 -0.02198 -0.01959 -0.88621 D34 0.20036 0.00051 0.00000 -0.02769 -0.02632 0.17404 D35 -1.89205 -0.00051 0.00000 -0.02524 -0.02474 -1.91679 D36 2.29943 0.00068 0.00000 -0.01827 -0.01622 2.28321 D37 -0.15024 0.00082 0.00000 0.03102 0.03139 -0.11885 D38 1.94065 0.00072 0.00000 0.02839 0.02849 1.96915 D39 -2.31619 0.00083 0.00000 0.03234 0.03272 -2.28346 D40 -2.23425 0.00043 0.00000 0.02156 0.02173 -2.21252 D41 -0.14336 0.00034 0.00000 0.01893 0.01883 -0.12453 D42 1.88299 0.00045 0.00000 0.02288 0.02307 1.90605 D43 2.02789 0.00027 0.00000 0.02254 0.02280 2.05069 D44 -2.16441 0.00018 0.00000 0.01991 0.01990 -2.14450 D45 -0.13806 0.00028 0.00000 0.02386 0.02414 -0.11392 D46 0.64177 -0.00045 0.00000 -0.02269 -0.02323 0.61855 D47 -1.28528 0.00042 0.00000 0.00773 0.00708 -1.27819 D48 3.13955 0.00109 0.00000 0.01314 0.01297 -3.13066 D49 -1.71121 0.00057 0.00000 0.01138 0.01118 -1.70003 D50 -1.46907 -0.00094 0.00000 -0.02317 -0.02341 -1.49248 D51 2.88707 -0.00007 0.00000 0.00725 0.00690 2.89397 D52 1.02871 0.00060 0.00000 0.01266 0.01279 1.04150 D53 2.46114 0.00008 0.00000 0.01090 0.01100 2.47213 D54 2.77009 -0.00067 0.00000 -0.02271 -0.02337 2.74672 D55 0.84304 0.00019 0.00000 0.00771 0.00694 0.84998 D56 -1.01531 0.00086 0.00000 0.01312 0.01282 -1.00249 D57 0.41711 0.00034 0.00000 0.01136 0.01103 0.42815 D58 1.74975 -0.00090 0.00000 -0.02238 -0.02250 1.72724 D59 -0.44923 -0.00084 0.00000 -0.01919 -0.01905 -0.46827 D60 -2.48855 -0.00035 0.00000 -0.01691 -0.01701 -2.50556 D61 -0.63635 0.00090 0.00000 0.01032 0.01067 -0.62568 D62 2.65008 0.00146 0.00000 0.01557 0.01560 2.66568 D63 1.24955 -0.00044 0.00000 -0.01628 -0.01560 1.23394 D64 -1.74721 0.00011 0.00000 -0.01103 -0.01067 -1.75788 D65 -3.12707 -0.00082 0.00000 -0.02493 -0.02492 3.13120 D66 0.15936 -0.00026 0.00000 -0.01967 -0.01999 0.13937 D67 1.10858 0.00084 0.00000 0.00880 0.00886 1.11744 D68 -1.88818 0.00140 0.00000 0.01405 0.01379 -1.87439 D69 1.25017 -0.00046 0.00000 -0.01831 -0.01892 1.23125 D70 -2.79199 -0.00220 0.00000 -0.09825 -0.09521 -2.88720 D71 -0.86052 -0.00027 0.00000 -0.01732 -0.01700 -0.87752 D72 -0.84411 -0.00161 0.00000 -0.02369 -0.02546 -0.86958 D73 1.39692 -0.00334 0.00000 -0.10363 -0.10175 1.29516 D74 -2.95480 -0.00142 0.00000 -0.02271 -0.02355 -2.97835 D75 -2.96010 -0.00093 0.00000 -0.02118 -0.02246 -2.98256 D76 -0.71908 -0.00267 0.00000 -0.10112 -0.09875 -0.81782 D77 1.21239 -0.00074 0.00000 -0.02019 -0.02054 1.19185 D78 2.27326 -0.00079 0.00000 -0.02088 -0.02039 2.25287 D79 -0.24778 -0.00004 0.00000 -0.00590 -0.00581 -0.25359 D80 0.25873 -0.00216 0.00000 -0.03925 -0.03916 0.21957 D81 -2.26232 -0.00141 0.00000 -0.02427 -0.02458 -2.28690 D82 -1.96857 -0.00072 0.00000 -0.01929 -0.01943 -1.98799 D83 1.79357 0.00003 0.00000 -0.00431 -0.00485 1.78872 D84 2.42916 -0.00358 0.00000 -0.13756 -0.12698 2.30218 D85 -0.69124 -0.00383 0.00000 -0.14932 -0.14187 -0.83311 D86 -0.00957 0.00127 0.00000 0.03697 0.03735 0.02777 D87 -3.12997 0.00101 0.00000 0.02520 0.02247 -3.10751 D88 -2.64500 -0.00272 0.00000 -0.00653 -0.00579 -2.65079 D89 0.51779 -0.00297 0.00000 -0.01830 -0.02068 0.49711 D90 -0.16320 -0.00029 0.00000 0.01528 0.01697 -0.14623 D91 -2.58484 0.00437 0.00000 0.12024 0.12593 -2.45891 D92 1.43570 0.00119 0.00000 0.05416 0.05712 1.49282 D93 2.54142 -0.00576 0.00000 -0.14860 -0.15405 2.38738 D94 0.11978 -0.00110 0.00000 -0.04364 -0.04509 0.07470 D95 -2.14286 -0.00428 0.00000 -0.10971 -0.11390 -2.25676 D96 -1.16015 -0.00164 0.00000 -0.10098 -0.10135 -1.26150 D97 2.70140 0.00301 0.00000 0.00397 0.00761 2.70900 D98 0.43875 -0.00017 0.00000 -0.06210 -0.06120 0.37755 D99 -2.33861 0.00577 0.00000 0.13893 0.13764 -2.20097 D100 1.40773 0.00082 0.00000 0.09024 0.08882 1.49655 D101 -0.11566 -0.00057 0.00000 -0.01212 -0.01148 -0.12713 D102 3.00986 -0.00040 0.00000 -0.00330 -0.00023 3.00963 D103 0.19101 -0.00039 0.00000 -0.01513 -0.01657 0.17444 D104 -2.96334 0.00037 0.00000 0.00462 0.00410 -2.95924 D105 -2.47605 0.00295 0.00000 0.11576 0.11392 -2.36213 D106 -0.19513 0.00105 0.00000 0.03766 0.03909 -0.15604 D107 2.16485 0.00280 0.00000 0.06372 0.06747 2.23231 D108 0.68132 0.00199 0.00000 0.09141 0.08832 0.76964 D109 2.96224 0.00009 0.00000 0.01330 0.01349 2.97573 D110 -0.96097 0.00184 0.00000 0.03937 0.04187 -0.91910 D111 -1.89788 -0.00126 0.00000 -0.01568 -0.01648 -1.91436 D112 -1.20075 -0.00157 0.00000 -0.03496 -0.03552 -1.23627 D113 2.17728 -0.00473 0.00000 -0.06426 -0.06778 2.10950 D114 2.87442 -0.00503 0.00000 -0.08354 -0.08683 2.78759 D115 0.32802 0.00049 0.00000 0.00873 0.00842 0.33644 D116 -0.36882 0.00070 0.00000 0.02653 0.02649 -0.34233 Item Value Threshold Converged? Maximum Force 0.007669 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.349306 0.001800 NO RMS Displacement 0.059619 0.001200 NO Predicted change in Energy=-1.264405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585933 -0.747716 0.835393 2 6 0 1.574910 -1.458817 0.182393 3 6 0 2.841362 -0.801206 -0.220489 4 6 0 2.753485 0.711395 -0.376721 5 6 0 1.360121 1.265475 -0.253504 6 6 0 0.504549 0.643298 0.661293 7 6 0 0.488092 -0.736978 -1.951032 8 6 0 -0.810928 -1.041964 -2.576424 9 8 0 -1.411993 0.175088 -2.988716 10 6 0 -0.629229 1.223089 -2.500776 11 6 0 0.656313 0.663153 -1.951386 12 1 0 -0.198296 -1.270386 1.404938 13 1 0 1.517408 -2.557496 0.128502 14 1 0 3.607202 -1.033791 0.572944 15 1 0 3.223738 -1.263302 -1.170701 16 1 0 3.371791 1.202753 0.422641 17 1 0 3.213245 0.976052 -1.371876 18 1 0 1.262373 2.360762 -0.373144 19 1 0 -0.314716 1.206831 1.132900 20 1 0 1.280614 -1.484154 -1.989781 21 8 0 -1.462599 -2.046356 -2.807127 22 8 0 -1.095699 2.346152 -2.588940 23 1 0 1.578515 1.131637 -2.337464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382082 0.000000 3 C 2.490925 1.482790 0.000000 4 C 2.880365 2.532088 1.523185 0.000000 5 C 2.416195 2.767292 2.542899 1.504543 0.000000 6 C 1.404227 2.407054 2.885277 2.477866 1.398556 7 C 2.788163 2.500746 2.921778 3.115806 2.766199 8 C 3.698418 3.671112 4.352886 4.540705 3.928573 9 O 4.412152 4.652652 5.167907 4.945842 4.044125 10 C 4.060876 4.387511 4.619793 4.026934 3.001590 11 C 3.124363 3.146362 3.148777 2.622981 1.934151 12 H 1.101173 2.162032 3.478745 3.976780 3.407299 13 H 2.154679 1.101501 2.226927 3.531116 3.845227 14 H 3.046109 2.112672 1.127006 2.162492 3.319489 15 H 3.353841 2.141897 1.123676 2.179672 3.272465 16 H 3.425740 3.220319 2.170442 1.123705 2.123186 17 H 3.840075 3.320916 2.150031 1.127722 2.183710 18 H 3.403052 3.872401 3.537591 2.223475 1.106130 19 H 2.172541 3.402916 3.978028 3.455180 2.175002 20 H 3.001088 2.192166 2.456165 3.097055 3.252912 21 O 4.376174 4.302197 5.173508 5.593517 5.045490 22 O 4.911818 5.412045 5.569190 4.731021 3.557131 23 H 3.818927 3.613882 3.132451 2.324150 2.099642 6 7 8 9 10 6 C 0.000000 7 C 2.954603 0.000000 8 C 3.879871 1.473629 0.000000 9 O 4.149087 2.349250 1.418619 0.000000 10 C 3.408855 2.322173 2.273587 1.396105 0.000000 11 C 2.617159 1.410201 2.334714 2.364772 1.505980 12 H 2.170066 3.466726 4.034692 4.781909 4.653786 13 H 3.399240 2.949278 3.877449 5.075968 5.080746 14 H 3.528014 4.023357 5.425721 6.272091 5.699878 15 H 3.792797 2.893042 4.278267 5.183063 4.774578 16 H 2.931044 4.208634 5.615004 5.964733 4.955294 17 H 3.403166 3.270528 4.660181 4.964729 4.012487 18 H 2.143371 3.561634 4.553192 4.332507 3.065824 19 H 1.100536 3.732765 4.366049 4.388192 3.647298 20 H 3.486621 1.089893 2.216806 3.316789 3.352280 21 O 4.809766 2.500513 1.219305 2.229428 3.387865 22 O 4.003064 3.524345 3.400085 2.230107 1.219277 23 H 3.222487 2.197742 3.238993 3.206595 2.215664 11 12 13 14 15 11 C 0.000000 12 H 3.966591 0.000000 13 H 3.929377 2.495913 0.000000 14 H 4.237878 3.902564 2.624203 0.000000 15 H 3.303387 4.283022 2.504880 1.800005 0.000000 16 H 3.647053 4.452735 4.202942 2.253916 2.939742 17 H 2.640386 4.939210 4.196779 2.824358 2.248396 18 H 2.395836 4.298880 4.950349 4.232764 4.197248 19 H 3.278918 2.494827 4.305305 4.551415 4.891706 20 H 2.236550 3.709041 2.386473 3.490472 2.120235 21 O 3.544506 4.465656 4.214217 6.176816 5.025218 22 O 2.511674 5.462210 6.185352 6.598394 5.804919 23 H 1.104078 4.788773 4.437839 4.156335 3.131106 16 17 18 19 20 16 H 0.000000 17 H 1.815715 0.000000 18 H 2.534542 2.592449 0.000000 19 H 3.754307 4.332860 2.467171 0.000000 20 H 4.172801 3.188962 4.170998 4.420138 0.000000 21 O 6.660288 5.749645 5.724721 5.236857 2.917079 22 O 5.507762 4.682458 3.235810 3.969897 4.547208 23 H 3.292275 1.904969 2.338642 3.953910 2.655558 21 22 23 21 O 0.000000 22 O 4.413201 0.000000 23 H 4.423641 2.947831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569056 -0.729418 -1.430272 2 6 0 -1.913235 -1.349729 -0.244141 3 6 0 -2.527048 -0.579296 0.864161 4 6 0 -2.243681 0.917011 0.834824 5 6 0 -1.257466 1.338636 -0.220288 6 6 0 -1.287619 0.646309 -1.435085 7 6 0 0.374675 -0.750790 0.568554 8 6 0 1.729378 -1.181669 0.180347 9 8 0 2.540812 -0.029938 0.014301 10 6 0 1.714861 1.090978 0.116582 11 6 0 0.356117 0.658905 0.601454 12 1 0 -1.412531 -1.318809 -2.347169 13 1 0 -1.917231 -2.449352 -0.179974 14 1 0 -3.641872 -0.732335 0.801814 15 1 0 -2.205729 -1.011179 1.850507 16 1 0 -3.199303 1.470863 0.628067 17 1 0 -1.894621 1.215544 1.864772 18 1 0 -1.022753 2.418864 -0.259530 19 1 0 -0.957871 1.134176 -2.364833 20 1 0 -0.239777 -1.420443 1.170118 21 8 0 2.289248 -2.244737 -0.027347 22 8 0 2.202380 2.164452 -0.194251 23 1 0 -0.029385 1.208827 1.477789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919044 0.6951655 0.5504296 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 457.3156478899 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.003698 0.012249 -0.002518 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.216257114008E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005357641 -0.006625599 -0.003334106 2 6 -0.013270296 0.010561626 0.010403837 3 6 -0.000134622 -0.001799710 0.000311671 4 6 0.000539402 -0.001164110 -0.000832850 5 6 -0.001878891 -0.000002365 0.014793592 6 6 -0.001519519 0.002457424 0.001276950 7 6 0.012669407 -0.001296124 -0.018926284 8 6 -0.003635999 0.001677491 0.014172399 9 8 -0.003200005 -0.001115263 0.002785083 10 6 0.000136024 0.002664380 0.010201926 11 6 0.003739915 -0.010471055 -0.011886899 12 1 -0.000619252 -0.000020577 -0.001331683 13 1 0.002140392 0.000685560 -0.000926239 14 1 -0.000028516 -0.001122230 0.000196945 15 1 0.000446279 0.000115540 -0.000292191 16 1 0.000853505 0.000286745 -0.000414707 17 1 0.000129577 0.003110483 0.004311746 18 1 0.001680158 0.000492444 -0.002337138 19 1 -0.000847842 -0.000288457 -0.001012950 20 1 -0.002252018 -0.001075707 -0.002963999 21 8 0.000763159 -0.002767681 -0.002339328 22 8 0.001038142 0.002869778 -0.002130341 23 1 -0.002106642 0.002827407 -0.009725435 ------------------------------------------------------------------- Cartesian Forces: Max 0.018926284 RMS 0.005449634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007801836 RMS 0.001690866 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03237 -0.00090 0.00143 0.00277 0.00495 Eigenvalues --- 0.00704 0.00757 0.00946 0.01084 0.01336 Eigenvalues --- 0.01406 0.01493 0.01801 0.01833 0.02021 Eigenvalues --- 0.02230 0.02469 0.02636 0.02786 0.03078 Eigenvalues --- 0.03272 0.03298 0.03411 0.03606 0.03923 Eigenvalues --- 0.04020 0.04316 0.04995 0.05067 0.06669 Eigenvalues --- 0.07190 0.07791 0.08252 0.09860 0.10077 Eigenvalues --- 0.10118 0.12427 0.13614 0.15042 0.17531 Eigenvalues --- 0.19096 0.25151 0.25668 0.26305 0.28151 Eigenvalues --- 0.29018 0.30824 0.31448 0.32085 0.32308 Eigenvalues --- 0.32697 0.33813 0.35019 0.35485 0.35718 Eigenvalues --- 0.37347 0.37763 0.37977 0.42253 0.52488 Eigenvalues --- 0.63341 1.16259 1.170881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D96 A58 1 0.44095 0.43594 0.19449 0.19043 0.17455 D100 D97 D92 D88 D89 1 -0.16405 0.16320 -0.14744 -0.14652 -0.13700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03544 -0.02333 0.00217 -0.03237 2 R2 -0.01869 0.05347 -0.01537 -0.00090 3 R3 -0.00221 0.00173 0.00207 0.00143 4 R4 0.00916 -0.02110 0.00615 0.00277 5 R5 -0.33750 0.44095 -0.00567 0.00495 6 R6 0.00488 -0.00413 0.00753 0.00704 7 R7 0.07685 0.11823 0.00017 0.00757 8 R8 -0.01117 -0.00769 -0.00353 0.00946 9 R9 -0.00227 0.00194 -0.00252 0.01084 10 R10 -0.00131 -0.00070 0.00089 0.01336 11 R11 -0.00185 -0.00754 -0.00222 0.01406 12 R12 -0.00130 0.00466 0.00122 0.01493 13 R13 -0.00210 0.01361 -0.00014 0.01801 14 R14 0.02942 -0.05697 -0.00014 0.01833 15 R15 -0.20148 0.43594 -0.00140 0.02021 16 R16 0.00353 -0.00980 0.00045 0.02230 17 R17 0.11332 0.09897 -0.00017 0.02469 18 R18 -0.00202 0.00270 0.00036 0.02636 19 R19 0.01421 0.00483 -0.00079 0.02786 20 R20 0.06839 -0.06748 -0.00017 0.03078 21 R21 -0.00936 -0.03332 0.00003 0.03272 22 R22 -0.02037 -0.00428 -0.00009 0.03298 23 R23 0.00013 -0.00108 -0.00019 0.03411 24 R24 -0.00998 -0.00286 -0.00009 0.03606 25 R25 0.00661 0.00537 -0.00007 0.03923 26 R26 0.00014 -0.00067 0.00027 0.04020 27 R27 0.00525 -0.07469 -0.00017 0.04316 28 R28 0.26072 0.04473 0.00041 0.04995 29 A1 -0.01534 0.00983 0.00012 0.05067 30 A2 -0.00144 0.00786 0.00002 0.06669 31 A3 0.01885 -0.01872 -0.00022 0.07190 32 A4 -0.00985 0.02487 -0.00031 0.07791 33 A5 0.02298 -0.02908 -0.00118 0.08252 34 A6 -0.00586 0.00368 -0.00040 0.09860 35 A7 0.06233 -0.09234 -0.00028 0.10077 36 A8 0.06471 -0.04281 0.00064 0.10118 37 A9 -0.00790 -0.00683 -0.00064 0.12427 38 A10 0.04217 0.00267 -0.00121 0.13614 39 A11 0.02690 -0.03103 0.00401 0.15042 40 A12 0.00778 -0.01657 0.00121 0.17531 41 A13 -0.01535 0.01240 -0.00672 0.19096 42 A14 0.00593 -0.00350 -0.00114 0.25151 43 A15 -0.00070 -0.00415 0.00016 0.25668 44 A16 0.00307 -0.01922 -0.00301 0.26305 45 A17 0.00496 0.01121 0.00356 0.28151 46 A18 0.00357 0.00185 -0.00436 0.29018 47 A19 -0.00181 0.00497 -0.00055 0.30824 48 A20 0.00080 -0.00978 -0.00321 0.31448 49 A21 0.01357 0.01864 -0.00151 0.32085 50 A22 0.00146 -0.00743 -0.00028 0.32308 51 A23 -0.01493 0.00182 0.00304 0.32697 52 A24 0.00102 -0.00983 -0.00108 0.33813 53 A25 -0.01160 0.04450 -0.00162 0.35019 54 A26 0.04370 -0.03741 0.00198 0.35485 55 A27 -0.01448 0.00867 0.00099 0.35718 56 A28 0.05980 -0.00734 0.00028 0.37347 57 A29 -0.00618 -0.03001 -0.00423 0.37763 58 A30 -0.01095 0.01661 -0.00040 0.37977 59 A31 -0.00519 -0.07385 -0.00306 0.42253 60 A32 0.02464 -0.04900 0.00035 0.52488 61 A33 0.00483 -0.02744 -0.00083 0.63341 62 A34 -0.01386 -0.00340 0.00047 1.16259 63 A35 0.01856 -0.01297 0.00373 1.17088 64 A36 -0.00136 0.01549 0.000001000.00000 65 A37 -0.10795 0.03716 0.000001000.00000 66 A38 0.01784 -0.02800 0.000001000.00000 67 A39 0.18488 -0.13644 0.000001000.00000 68 A40 -0.01896 0.00775 0.000001000.00000 69 A41 -0.02769 0.03498 0.000001000.00000 70 A42 0.00611 0.03070 0.000001000.00000 71 A43 0.01848 0.00337 0.000001000.00000 72 A44 -0.01429 -0.00383 0.000001000.00000 73 A45 -0.00419 0.00042 0.000001000.00000 74 A46 0.00225 -0.01968 0.000001000.00000 75 A47 0.01886 0.00540 0.000001000.00000 76 A48 -0.00945 -0.00101 0.000001000.00000 77 A49 -0.00929 -0.00449 0.000001000.00000 78 A50 -0.00287 -0.01421 0.000001000.00000 79 A51 -0.08903 0.02760 0.000001000.00000 80 A52 0.14854 -0.12730 0.000001000.00000 81 A53 -0.01603 0.00250 0.000001000.00000 82 A54 -0.03383 0.05295 0.000001000.00000 83 A55 0.00703 0.04234 0.000001000.00000 84 A56 0.00576 0.00428 0.000001000.00000 85 A57 -0.22308 0.19449 0.000001000.00000 86 A58 -0.14444 0.17455 0.000001000.00000 87 A59 -0.06876 -0.02375 0.000001000.00000 88 A60 -0.17073 0.12976 0.000001000.00000 89 D1 0.08974 -0.10399 0.000001000.00000 90 D2 -0.00007 -0.03503 0.000001000.00000 91 D3 -0.04401 0.01738 0.000001000.00000 92 D4 0.00305 -0.06119 0.000001000.00000 93 D5 0.11262 -0.11589 0.000001000.00000 94 D6 0.02282 -0.04694 0.000001000.00000 95 D7 -0.02113 0.00547 0.000001000.00000 96 D8 0.02593 -0.07309 0.000001000.00000 97 D9 -0.01101 -0.00868 0.000001000.00000 98 D10 0.01417 -0.01397 0.000001000.00000 99 D11 -0.03237 0.00141 0.000001000.00000 100 D12 -0.00719 -0.00388 0.000001000.00000 101 D13 -0.09164 0.11521 0.000001000.00000 102 D14 -0.09322 0.09613 0.000001000.00000 103 D15 -0.08615 0.09429 0.000001000.00000 104 D16 -0.02613 0.05528 0.000001000.00000 105 D17 -0.02771 0.03620 0.000001000.00000 106 D18 -0.02064 0.03436 0.000001000.00000 107 D19 0.03970 -0.00533 0.000001000.00000 108 D20 0.03812 -0.02441 0.000001000.00000 109 D21 0.04519 -0.02625 0.000001000.00000 110 D22 0.00479 0.01074 0.000001000.00000 111 D23 0.00321 -0.00834 0.000001000.00000 112 D24 0.01028 -0.01018 0.000001000.00000 113 D25 0.12758 0.00513 0.000001000.00000 114 D26 -0.00600 0.02100 0.000001000.00000 115 D27 -0.02370 0.08188 0.000001000.00000 116 D28 0.14173 -0.02290 0.000001000.00000 117 D29 0.00816 -0.00703 0.000001000.00000 118 D30 -0.00954 0.05385 0.000001000.00000 119 D31 0.12869 0.00009 0.000001000.00000 120 D32 -0.00489 0.01596 0.000001000.00000 121 D33 -0.02258 0.07684 0.000001000.00000 122 D34 -0.02091 0.08158 0.000001000.00000 123 D35 -0.03016 0.05916 0.000001000.00000 124 D36 -0.01360 0.06309 0.000001000.00000 125 D37 0.01815 -0.02004 0.000001000.00000 126 D38 0.01940 -0.03329 0.000001000.00000 127 D39 0.02843 -0.03987 0.000001000.00000 128 D40 0.01834 -0.00970 0.000001000.00000 129 D41 0.01959 -0.02295 0.000001000.00000 130 D42 0.02862 -0.02953 0.000001000.00000 131 D43 0.00964 -0.00718 0.000001000.00000 132 D44 0.01089 -0.02043 0.000001000.00000 133 D45 0.01991 -0.02701 0.000001000.00000 134 D46 0.05560 -0.07070 0.000001000.00000 135 D47 0.04081 -0.02821 0.000001000.00000 136 D48 -0.00730 0.04623 0.000001000.00000 137 D49 0.03336 0.00857 0.000001000.00000 138 D50 0.05469 -0.05620 0.000001000.00000 139 D51 0.03990 -0.01370 0.000001000.00000 140 D52 -0.00821 0.06074 0.000001000.00000 141 D53 0.03244 0.02308 0.000001000.00000 142 D54 0.06066 -0.04096 0.000001000.00000 143 D55 0.04588 0.00154 0.000001000.00000 144 D56 -0.00224 0.07598 0.000001000.00000 145 D57 0.03842 0.03832 0.000001000.00000 146 D58 -0.02962 -0.02761 0.000001000.00000 147 D59 -0.02694 -0.04829 0.000001000.00000 148 D60 -0.02111 -0.03448 0.000001000.00000 149 D61 -0.06016 0.09599 0.000001000.00000 150 D62 -0.08726 0.10382 0.000001000.00000 151 D63 -0.01643 0.05052 0.000001000.00000 152 D64 -0.04353 0.05834 0.000001000.00000 153 D65 0.00477 -0.01981 0.000001000.00000 154 D66 -0.02232 -0.01199 0.000001000.00000 155 D67 0.01585 0.08061 0.000001000.00000 156 D68 -0.01124 0.08843 0.000001000.00000 157 D69 -0.02570 0.01714 0.000001000.00000 158 D70 -0.12832 0.03057 0.000001000.00000 159 D71 -0.04285 0.00740 0.000001000.00000 160 D72 -0.02638 -0.00846 0.000001000.00000 161 D73 -0.12900 0.00498 0.000001000.00000 162 D74 -0.04352 -0.01820 0.000001000.00000 163 D75 -0.02141 0.00191 0.000001000.00000 164 D76 -0.12404 0.01535 0.000001000.00000 165 D77 -0.03856 -0.00783 0.000001000.00000 166 D78 -0.02053 -0.00130 0.000001000.00000 167 D79 -0.01228 -0.02277 0.000001000.00000 168 D80 -0.05976 -0.03867 0.000001000.00000 169 D81 -0.05151 -0.06014 0.000001000.00000 170 D82 -0.04527 0.01551 0.000001000.00000 171 D83 -0.03702 -0.00596 0.000001000.00000 172 D84 -0.13338 0.00472 0.000001000.00000 173 D85 -0.13208 0.01425 0.000001000.00000 174 D86 -0.00509 -0.00103 0.000001000.00000 175 D87 -0.00379 0.00850 0.000001000.00000 176 D88 0.06849 -0.14652 0.000001000.00000 177 D89 0.06979 -0.13700 0.000001000.00000 178 D90 0.01005 -0.00216 0.000001000.00000 179 D91 0.13918 -0.02940 0.000001000.00000 180 D92 0.17887 -0.14744 0.000001000.00000 181 D93 -0.13942 0.03029 0.000001000.00000 182 D94 -0.01029 0.00305 0.000001000.00000 183 D95 0.02940 -0.11499 0.000001000.00000 184 D96 -0.23236 0.19043 0.000001000.00000 185 D97 -0.10323 0.16320 0.000001000.00000 186 D98 -0.06354 0.04516 0.000001000.00000 187 D99 0.06719 0.00451 0.000001000.00000 188 D100 0.16541 -0.16405 0.000001000.00000 189 D101 0.01850 -0.00061 0.000001000.00000 190 D102 0.01744 -0.00791 0.000001000.00000 191 D103 -0.02288 0.00195 0.000001000.00000 192 D104 -0.03612 0.01270 0.000001000.00000 193 D105 0.11061 -0.00927 0.000001000.00000 194 D106 0.02117 -0.00516 0.000001000.00000 195 D107 -0.03672 0.11170 0.000001000.00000 196 D108 0.12709 -0.02258 0.000001000.00000 197 D109 0.03765 -0.01847 0.000001000.00000 198 D110 -0.02024 0.09839 0.000001000.00000 199 D111 -0.08330 0.08905 0.000001000.00000 200 D112 -0.17951 0.11816 0.000001000.00000 201 D113 -0.02795 -0.02397 0.000001000.00000 202 D114 -0.12417 0.00513 0.000001000.00000 203 D115 0.02122 0.02721 0.000001000.00000 204 D116 0.14464 -0.07323 0.000001000.00000 RFO step: Lambda0=1.448460745D-04 Lambda=-1.95701246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.05345803 RMS(Int)= 0.00306658 Iteration 2 RMS(Cart)= 0.00307679 RMS(Int)= 0.00177503 Iteration 3 RMS(Cart)= 0.00001531 RMS(Int)= 0.00177500 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00177500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61176 -0.00780 0.00000 -0.03597 -0.03619 2.57556 R2 2.65361 0.00048 0.00000 -0.00046 -0.00026 2.65335 R3 2.08092 -0.00024 0.00000 0.00075 0.00075 2.08167 R4 2.80207 -0.00011 0.00000 0.00788 0.00722 2.80928 R5 4.72573 -0.00097 0.00000 -0.08360 -0.08396 4.64177 R6 2.08154 -0.00075 0.00000 -0.00008 -0.00008 2.08146 R7 4.14259 0.00393 0.00000 0.07793 0.08082 4.22341 R8 2.87840 0.00114 0.00000 0.00165 -0.00104 2.87736 R9 2.12973 0.00035 0.00000 -0.00011 -0.00011 2.12962 R10 2.12344 0.00035 0.00000 -0.00032 -0.00032 2.12312 R11 2.84317 -0.00006 0.00000 -0.02008 -0.02199 2.82119 R12 2.12349 0.00030 0.00000 0.00132 0.00132 2.12481 R13 2.13109 -0.00049 0.00000 -0.00723 -0.00727 2.12381 R14 2.64289 -0.00019 0.00000 0.00913 0.00943 2.65232 R15 3.65502 0.00296 0.00000 0.05776 0.05596 3.71098 R16 2.09028 0.00059 0.00000 -0.00098 -0.00098 2.08931 R17 3.96775 0.00548 0.00000 0.11498 0.11524 4.08299 R18 2.07971 0.00005 0.00000 -0.00072 -0.00072 2.07899 R19 2.78476 -0.00262 0.00000 -0.00103 0.00125 2.78600 R20 2.66489 -0.00303 0.00000 -0.00764 -0.00154 2.66335 R21 2.05960 -0.00160 0.00000 -0.01002 -0.01004 2.04956 R22 2.68080 0.00236 0.00000 0.00165 -0.00067 2.68014 R23 2.30415 0.00231 0.00000 0.00069 0.00069 2.30484 R24 2.63826 0.00370 0.00000 0.00365 -0.00044 2.63781 R25 2.84589 -0.00189 0.00000 -0.00403 -0.00399 2.84190 R26 2.30410 0.00240 0.00000 0.00079 0.00079 2.30489 R27 2.08641 0.00190 0.00000 0.00277 0.00302 2.08942 R28 3.59987 0.00336 0.00000 0.08993 0.09079 3.69066 A1 2.08583 0.00106 0.00000 -0.00708 -0.00810 2.07774 A2 2.10572 -0.00062 0.00000 0.00681 0.00726 2.11298 A3 2.08637 -0.00045 0.00000 0.00072 0.00133 2.08770 A4 2.10756 0.00160 0.00000 0.01485 0.01519 2.12275 A5 1.51434 0.00063 0.00000 0.01794 0.01905 1.53339 A6 2.09319 -0.00031 0.00000 -0.00072 0.00002 2.09321 A7 1.95848 0.00036 0.00000 0.02660 0.02616 1.98465 A8 1.58218 0.00033 0.00000 -0.00001 0.00022 1.58239 A9 2.06423 -0.00131 0.00000 -0.01502 -0.01620 2.04803 A10 1.42080 0.00000 0.00000 -0.01126 -0.01042 1.41038 A11 1.79618 -0.00061 0.00000 -0.01144 -0.01257 1.78362 A12 1.50373 -0.00057 0.00000 -0.01513 -0.01576 1.48797 A13 2.00315 -0.00073 0.00000 -0.00232 -0.00180 2.00135 A14 1.87295 -0.00003 0.00000 0.00167 0.00180 1.87475 A15 1.91561 0.00017 0.00000 -0.00151 -0.00196 1.91365 A16 1.89268 0.00061 0.00000 0.00239 0.00201 1.89469 A17 1.91907 0.00024 0.00000 0.00019 0.00024 1.91931 A18 1.85379 -0.00025 0.00000 -0.00015 -0.00007 1.85372 A19 1.99406 -0.00100 0.00000 -0.00765 -0.00773 1.98633 A20 1.90659 0.00043 0.00000 0.00149 0.00145 1.90804 A21 1.87553 0.00068 0.00000 0.01321 0.01328 1.88881 A22 1.86532 0.00021 0.00000 0.00150 0.00145 1.86677 A23 1.94272 -0.00001 0.00000 -0.00443 -0.00459 1.93812 A24 1.87632 -0.00029 0.00000 -0.00421 -0.00393 1.87240 A25 2.04461 0.00047 0.00000 0.01096 0.01156 2.05617 A26 1.72179 -0.00014 0.00000 -0.00723 -0.00692 1.71487 A27 2.02377 -0.00029 0.00000 0.00449 0.00398 2.02775 A28 1.36833 0.00028 0.00000 0.01476 0.01462 1.38295 A29 1.78549 -0.00089 0.00000 -0.01940 -0.01948 1.76601 A30 2.04564 0.00053 0.00000 0.00298 0.00252 2.04816 A31 2.32470 -0.00097 0.00000 -0.02927 -0.02968 2.29502 A32 1.75306 -0.00016 0.00000 -0.00381 -0.00420 1.74886 A33 1.53575 -0.00059 0.00000 -0.01144 -0.01158 1.52416 A34 2.07868 -0.00105 0.00000 -0.00105 -0.00136 2.07732 A35 2.09122 0.00048 0.00000 0.00011 0.00020 2.09142 A36 2.10355 0.00049 0.00000 -0.00104 -0.00088 2.10267 A37 2.32597 -0.00573 0.00000 -0.13527 -0.13856 2.18741 A38 1.80797 -0.00005 0.00000 0.01216 0.00944 1.81741 A39 1.06606 0.00229 0.00000 0.07423 0.07603 1.14209 A40 1.88655 0.00204 0.00000 0.00443 -0.00251 1.88404 A41 2.07604 -0.00090 0.00000 0.01316 0.02064 2.09669 A42 2.20670 0.00059 0.00000 0.01576 0.01289 2.21959 A43 1.89576 -0.00139 0.00000 -0.00263 0.00192 1.89769 A44 2.37736 -0.00060 0.00000 -0.00072 -0.00303 2.37434 A45 2.01004 0.00199 0.00000 0.00341 0.00108 2.01112 A46 1.88060 -0.00027 0.00000 -0.00048 -0.00181 1.87878 A47 1.90393 -0.00158 0.00000 0.00248 0.00375 1.90768 A48 2.03941 0.00193 0.00000 -0.00029 -0.00106 2.03835 A49 2.33981 -0.00035 0.00000 -0.00238 -0.00317 2.33664 A50 1.93091 0.00004 0.00000 -0.00870 -0.00831 1.92260 A51 2.11189 -0.00415 0.00000 -0.05969 -0.06355 2.04834 A52 1.44132 0.00114 0.00000 0.03388 0.03479 1.47611 A53 1.84151 0.00129 0.00000 0.00305 0.00361 1.84512 A54 2.11884 0.00047 0.00000 -0.00066 -0.00147 2.11737 A55 2.01271 0.00054 0.00000 0.02758 0.02816 2.04088 A56 1.68767 0.00130 0.00000 0.02427 0.02369 1.71136 A57 1.62529 -0.00207 0.00000 -0.08260 -0.08291 1.54238 A58 1.15173 -0.00095 0.00000 -0.01968 -0.02079 1.13095 A59 1.14985 -0.00170 0.00000 -0.04492 -0.04420 1.10564 A60 2.10003 -0.00246 0.00000 -0.06258 -0.06272 2.03732 D1 0.44395 -0.00005 0.00000 -0.01201 -0.01207 0.43188 D2 -1.10648 -0.00070 0.00000 -0.02168 -0.02302 -1.12950 D3 -2.90499 -0.00034 0.00000 -0.01877 -0.01954 -2.92452 D4 -1.18203 -0.00098 0.00000 -0.02100 -0.02252 -1.20455 D5 -2.80827 -0.00016 0.00000 -0.00720 -0.00667 -2.81493 D6 1.92449 -0.00082 0.00000 -0.01687 -0.01762 1.90687 D7 0.12598 -0.00046 0.00000 -0.01396 -0.01413 0.11185 D8 1.84894 -0.00109 0.00000 -0.01619 -0.01712 1.83182 D9 0.08843 0.00017 0.00000 0.01073 0.01047 0.09890 D10 3.08133 -0.00040 0.00000 -0.00438 -0.00429 3.07704 D11 -2.94378 0.00030 0.00000 0.00557 0.00475 -2.93903 D12 0.04913 -0.00027 0.00000 -0.00954 -0.01001 0.03911 D13 -0.40220 -0.00025 0.00000 -0.00448 -0.00483 -0.40703 D14 1.70237 0.00005 0.00000 -0.00172 -0.00213 1.70024 D15 -2.57357 -0.00017 0.00000 -0.00177 -0.00224 -2.57581 D16 1.10967 0.00065 0.00000 0.01604 0.01731 1.12698 D17 -3.06894 0.00094 0.00000 0.01881 0.02001 -3.04893 D18 -1.06170 0.00073 0.00000 0.01876 0.01990 -1.04179 D19 2.94337 -0.00007 0.00000 0.00058 0.00068 2.94405 D20 -1.23524 0.00023 0.00000 0.00334 0.00338 -1.23185 D21 0.77201 0.00001 0.00000 0.00329 0.00327 0.77528 D22 1.53148 0.00027 0.00000 0.02095 0.02075 1.55223 D23 -2.64713 0.00057 0.00000 0.02371 0.02345 -2.62368 D24 -0.63988 0.00036 0.00000 0.02366 0.02334 -0.61654 D25 -1.16780 0.00321 0.00000 0.11999 0.11346 -1.05434 D26 1.13222 0.00013 0.00000 -0.01167 -0.01179 1.12043 D27 -2.98033 0.00064 0.00000 -0.00605 -0.00510 -2.98543 D28 3.00759 0.00164 0.00000 0.10547 0.09855 3.10614 D29 -0.97558 -0.00144 0.00000 -0.02619 -0.02670 -1.00228 D30 1.19505 -0.00094 0.00000 -0.02056 -0.02001 1.17504 D31 0.92632 0.00299 0.00000 0.12265 0.11693 1.04325 D32 -3.05684 -0.00008 0.00000 -0.00901 -0.00832 -3.06516 D33 -0.88621 0.00042 0.00000 -0.00339 -0.00163 -0.88784 D34 0.17404 0.00072 0.00000 -0.00445 -0.00346 0.17058 D35 -1.91679 -0.00103 0.00000 -0.01778 -0.01754 -1.93433 D36 2.28321 0.00019 0.00000 -0.00741 -0.00619 2.27702 D37 -0.11885 0.00039 0.00000 0.01295 0.01324 -0.10561 D38 1.96915 0.00031 0.00000 0.01090 0.01106 1.98020 D39 -2.28346 0.00057 0.00000 0.01391 0.01449 -2.26898 D40 -2.21252 0.00045 0.00000 0.01059 0.01066 -2.20186 D41 -0.12453 0.00037 0.00000 0.00854 0.00848 -0.11605 D42 1.90605 0.00063 0.00000 0.01156 0.01191 1.91796 D43 2.05069 0.00026 0.00000 0.00933 0.00948 2.06017 D44 -2.14450 0.00018 0.00000 0.00728 0.00729 -2.13721 D45 -0.11392 0.00044 0.00000 0.01029 0.01072 -0.10320 D46 0.61855 -0.00087 0.00000 -0.01590 -0.01618 0.60237 D47 -1.27819 0.00010 0.00000 0.00748 0.00704 -1.27116 D48 -3.13066 0.00044 0.00000 0.01450 0.01452 -3.11615 D49 -1.70003 0.00000 0.00000 0.00783 0.00781 -1.69221 D50 -1.49248 -0.00094 0.00000 -0.01406 -0.01422 -1.50670 D51 2.89397 0.00003 0.00000 0.00931 0.00899 2.90296 D52 1.04150 0.00038 0.00000 0.01634 0.01647 1.05797 D53 2.47213 -0.00007 0.00000 0.00967 0.00977 2.48191 D54 2.74672 -0.00071 0.00000 -0.00750 -0.00789 2.73883 D55 0.84998 0.00026 0.00000 0.01587 0.01532 0.86531 D56 -1.00249 0.00060 0.00000 0.02290 0.02280 -0.97968 D57 0.42815 0.00016 0.00000 0.01623 0.01610 0.44425 D58 1.72724 -0.00129 0.00000 -0.02627 -0.02650 1.70075 D59 -0.46827 -0.00051 0.00000 -0.02298 -0.02301 -0.49128 D60 -2.50556 -0.00058 0.00000 -0.01985 -0.01993 -2.52549 D61 -0.62568 0.00021 0.00000 -0.00109 -0.00072 -0.62639 D62 2.66568 0.00078 0.00000 0.01403 0.01405 2.67973 D63 1.23394 -0.00032 0.00000 -0.01714 -0.01639 1.21755 D64 -1.75788 0.00026 0.00000 -0.00202 -0.00163 -1.75951 D65 3.13120 -0.00084 0.00000 -0.03245 -0.03233 3.09887 D66 0.13937 -0.00026 0.00000 -0.01733 -0.01756 0.12181 D67 1.11744 0.00046 0.00000 0.01294 0.01274 1.13017 D68 -1.87439 0.00104 0.00000 0.02806 0.02750 -1.84689 D69 1.23125 0.00019 0.00000 -0.01978 -0.01992 1.21133 D70 -2.88720 -0.00147 0.00000 -0.07522 -0.07300 -2.96020 D71 -0.87752 -0.00072 0.00000 -0.03065 -0.03032 -0.90784 D72 -0.86958 0.00001 0.00000 -0.02311 -0.02419 -0.89376 D73 1.29516 -0.00165 0.00000 -0.07855 -0.07727 1.21789 D74 -2.97835 -0.00090 0.00000 -0.03398 -0.03459 -3.01294 D75 -2.98256 -0.00019 0.00000 -0.01821 -0.01886 -3.00142 D76 -0.81782 -0.00186 0.00000 -0.07365 -0.07195 -0.88977 D77 1.19185 -0.00111 0.00000 -0.02909 -0.02926 1.16259 D78 2.25287 -0.00069 0.00000 -0.02898 -0.02861 2.22427 D79 -0.25359 0.00001 0.00000 -0.00752 -0.00763 -0.26122 D80 0.21957 -0.00138 0.00000 -0.05123 -0.05073 0.16884 D81 -2.28690 -0.00067 0.00000 -0.02977 -0.02975 -2.31665 D82 -1.98799 -0.00088 0.00000 -0.02364 -0.02385 -2.01184 D83 1.78872 -0.00018 0.00000 -0.00218 -0.00287 1.78585 D84 2.30218 -0.00306 0.00000 -0.09221 -0.08364 2.21854 D85 -0.83311 -0.00304 0.00000 -0.10683 -0.10058 -0.93368 D86 0.02777 0.00098 0.00000 0.04468 0.04463 0.07241 D87 -3.10751 0.00100 0.00000 0.03006 0.02769 -3.07981 D88 -2.65079 -0.00250 0.00000 -0.02205 -0.02174 -2.67254 D89 0.49711 -0.00248 0.00000 -0.03668 -0.03868 0.45843 D90 -0.14623 0.00085 0.00000 0.03131 0.03229 -0.11394 D91 -2.45891 0.00519 0.00000 0.11222 0.11571 -2.34319 D92 1.49282 0.00250 0.00000 0.06764 0.06967 1.56249 D93 2.38738 -0.00527 0.00000 -0.14018 -0.14335 2.24403 D94 0.07470 -0.00094 0.00000 -0.05927 -0.05993 0.01477 D95 -2.25676 -0.00363 0.00000 -0.10385 -0.10597 -2.36273 D96 -1.26150 -0.00191 0.00000 -0.06830 -0.06877 -1.33028 D97 2.70900 0.00242 0.00000 0.01261 0.01465 2.72365 D98 0.37755 -0.00027 0.00000 -0.03197 -0.03140 0.34615 D99 -2.20097 0.00584 0.00000 0.14195 0.14103 -2.05994 D100 1.49655 0.00136 0.00000 0.06522 0.06451 1.56106 D101 -0.12713 -0.00033 0.00000 -0.00818 -0.00756 -0.13469 D102 3.00963 -0.00036 0.00000 0.00299 0.00542 3.01505 D103 0.17444 -0.00041 0.00000 -0.02888 -0.03002 0.14442 D104 -2.95924 0.00028 0.00000 -0.00768 -0.00809 -2.96733 D105 -2.36213 0.00290 0.00000 0.11234 0.11141 -2.25072 D106 -0.15604 0.00092 0.00000 0.05597 0.05692 -0.09912 D107 2.23231 0.00335 0.00000 0.08313 0.08535 2.31766 D108 0.76964 0.00206 0.00000 0.08605 0.08427 0.85391 D109 2.97573 0.00007 0.00000 0.02967 0.02978 3.00551 D110 -0.91910 0.00250 0.00000 0.05684 0.05821 -0.86090 D111 -1.91436 -0.00077 0.00000 -0.01012 -0.01122 -1.92558 D112 -1.23627 -0.00178 0.00000 -0.03234 -0.03268 -1.26895 D113 2.10950 -0.00401 0.00000 -0.04685 -0.04989 2.05961 D114 2.78759 -0.00501 0.00000 -0.06907 -0.07135 2.71625 D115 0.33644 0.00013 0.00000 0.01092 0.01089 0.34733 D116 -0.34233 0.00086 0.00000 0.02403 0.02345 -0.31888 Item Value Threshold Converged? Maximum Force 0.007802 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.371795 0.001800 NO RMS Displacement 0.054904 0.001200 NO Predicted change in Energy=-1.112304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538516 -0.752445 0.760042 2 6 0 1.536267 -1.442518 0.138861 3 6 0 2.827800 -0.796665 -0.214444 4 6 0 2.762499 0.717696 -0.358900 5 6 0 1.380453 1.273499 -0.259892 6 6 0 0.482248 0.643014 0.615132 7 6 0 0.564567 -0.737146 -2.003976 8 6 0 -0.798296 -1.054905 -2.467828 9 8 0 -1.446700 0.151379 -2.836519 10 6 0 -0.618866 1.209583 -2.457901 11 6 0 0.706463 0.665075 -2.001136 12 1 0 -0.273352 -1.278195 1.287221 13 1 0 1.483574 -2.540436 0.068028 14 1 0 3.564541 -1.047775 0.600516 15 1 0 3.233944 -1.254791 -1.156480 16 1 0 3.367695 1.195918 0.459220 17 1 0 3.241391 0.998465 -1.336102 18 1 0 1.284716 2.367902 -0.384383 19 1 0 -0.351588 1.206210 1.059951 20 1 0 1.354432 -1.475586 -2.088418 21 8 0 -1.463465 -2.067240 -2.610382 22 8 0 -1.094332 2.330769 -2.525250 23 1 0 1.613685 1.151710 -2.404437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362928 0.000000 3 C 2.488453 1.486610 0.000000 4 C 2.891270 2.533365 1.522635 0.000000 5 C 2.419415 2.749551 2.526352 1.492908 0.000000 6 C 1.404091 2.384793 2.874454 2.480698 1.403549 7 C 2.764182 2.456318 2.885860 3.107048 2.783917 8 C 3.506807 3.520690 4.277032 4.502106 3.878582 9 O 4.206332 4.504607 5.103470 4.916978 3.986346 10 C 3.942619 4.292017 4.575766 4.010161 2.971970 11 C 3.108323 3.116105 3.135126 2.631918 1.963765 12 H 1.101572 2.149524 3.479082 3.988695 3.411710 13 H 2.137505 1.101461 2.219791 3.526094 3.829394 14 H 3.044585 2.117273 1.126945 2.163478 3.301342 15 H 3.345256 2.143656 1.123506 2.179242 3.260606 16 H 3.448313 3.227709 2.171565 1.124402 2.114775 17 H 3.842530 3.322855 2.156772 1.123873 2.167248 18 H 3.406330 3.854395 3.524836 2.215327 1.105613 19 H 2.172225 3.380557 3.967883 3.456780 2.178641 20 H 3.049979 2.234934 2.478613 3.127998 3.301765 21 O 4.134776 4.116674 5.076400 5.539297 4.977269 22 O 4.792238 5.315565 5.523023 4.708527 3.517702 23 H 3.846521 3.633783 3.172745 2.385868 2.160626 6 7 8 9 10 6 C 0.000000 7 C 2.961646 0.000000 8 C 3.745313 1.474288 0.000000 9 O 3.984526 2.351127 1.418267 0.000000 10 C 3.313154 2.322998 2.271608 1.395871 0.000000 11 C 2.625951 1.409386 2.332474 2.365980 1.503869 12 H 2.171101 3.439014 3.798133 4.519475 4.509363 13 H 3.381765 2.896485 3.720793 4.926334 4.986303 14 H 3.515610 3.984936 5.333774 6.193845 5.652475 15 H 3.783135 2.848119 4.244827 5.168005 4.755101 16 H 2.942077 4.202571 5.566803 5.927171 4.939884 17 H 3.398019 3.259416 4.670783 4.994698 4.025493 18 H 2.149005 3.575335 4.516114 4.287957 3.043814 19 H 1.100152 3.742141 4.213955 4.182634 3.527993 20 H 3.543778 1.084579 2.226020 3.324607 3.352695 21 O 4.640606 2.499958 1.219670 2.230177 3.387354 22 O 3.898220 3.526440 3.399077 2.229528 1.219697 23 H 3.264464 2.197453 3.269683 3.248587 2.233941 11 12 13 14 15 11 C 0.000000 12 H 3.943301 0.000000 13 H 3.893667 2.483238 0.000000 14 H 4.227417 3.905648 2.615723 0.000000 15 H 3.284431 4.274734 2.493211 1.799774 0.000000 16 H 3.662963 4.479291 4.202771 2.256739 2.938427 17 H 2.641833 4.941500 4.193486 2.835844 2.260416 18 H 2.418240 4.303005 4.933153 4.223088 4.185633 19 H 3.283680 2.496005 4.288250 4.541761 4.881100 20 H 2.238284 3.752810 2.408493 3.506846 2.109461 21 O 3.541937 4.150936 4.010341 6.052274 4.983930 22 O 2.508405 5.313526 6.090922 6.549051 5.784786 23 H 1.105675 4.805589 4.445442 4.203965 3.158146 16 17 18 19 20 16 H 0.000000 17 H 1.810558 0.000000 18 H 2.534564 2.570935 0.000000 19 H 3.767499 4.323624 2.472472 0.000000 20 H 4.204833 3.201176 4.204878 4.473787 0.000000 21 O 6.588685 5.758300 5.672570 5.042132 2.926269 22 O 5.486769 4.689094 3.200712 3.830140 4.547044 23 H 3.358428 1.953011 2.380748 3.983373 2.658904 21 22 23 21 O 0.000000 22 O 4.414294 0.000000 23 H 4.457904 2.956033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414874 -0.777693 -1.417306 2 6 0 -1.821511 -1.349100 -0.248668 3 6 0 -2.528024 -0.564784 0.798086 4 6 0 -2.275777 0.935924 0.746443 5 6 0 -1.249462 1.340263 -0.259520 6 6 0 -1.177779 0.605765 -1.453389 7 6 0 0.352170 -0.721221 0.707563 8 6 0 1.664503 -1.175533 0.212679 9 8 0 2.482463 -0.039976 -0.017390 10 6 0 1.685189 1.094840 0.140729 11 6 0 0.343720 0.687963 0.685280 12 1 0 -1.176505 -1.394040 -2.298644 13 1 0 -1.814952 -2.445306 -0.141401 14 1 0 -3.632488 -0.747496 0.668545 15 1 0 -2.261087 -0.963986 1.813787 16 1 0 -3.229685 1.464317 0.472328 17 1 0 -1.988068 1.279581 1.777081 18 1 0 -1.017296 2.419920 -0.312640 19 1 0 -0.790912 1.070902 -2.372256 20 1 0 -0.246761 -1.370285 1.337094 21 8 0 2.188972 -2.250744 -0.024905 22 8 0 2.170912 2.159973 -0.201656 23 1 0 -0.049961 1.273830 1.536333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872679 0.7243629 0.5686198 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 459.4665824160 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.008410 0.010375 -0.000107 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.312783726930E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008501797 0.005456278 0.007433921 2 6 0.005277498 -0.003923874 -0.003192651 3 6 0.000183141 -0.002573385 0.000668516 4 6 0.003811949 -0.003227974 0.000049945 5 6 -0.011817525 -0.000064501 0.019778924 6 6 0.000834479 0.008999864 -0.003711975 7 6 0.005902769 0.002611021 -0.010540939 8 6 -0.001892146 -0.000194604 0.008150929 9 8 -0.002527582 -0.002286173 0.003142210 10 6 0.000637462 0.004229740 0.011374144 11 6 0.005011969 -0.010911227 -0.015921137 12 1 -0.000963458 0.000256701 -0.001001121 13 1 0.002202443 -0.000492538 -0.001129761 14 1 -0.000348480 -0.000958778 0.000108154 15 1 0.000506046 0.000159950 -0.000135023 16 1 0.001177789 0.000016185 -0.000152427 17 1 0.001234336 0.002461346 0.001948274 18 1 0.001243460 0.000349770 -0.002224158 19 1 -0.000526509 0.000103998 -0.000850803 20 1 0.000784494 -0.002986117 -0.003924555 21 8 0.000508338 -0.001892931 -0.001454721 22 8 0.001061075 0.002388864 -0.002936096 23 1 -0.003799750 0.002478385 -0.005479651 ------------------------------------------------------------------- Cartesian Forces: Max 0.019778924 RMS 0.005087463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013405659 RMS 0.001856136 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03192 -0.00374 0.00185 0.00277 0.00497 Eigenvalues --- 0.00736 0.00821 0.01046 0.01066 0.01384 Eigenvalues --- 0.01417 0.01524 0.01816 0.01863 0.02048 Eigenvalues --- 0.02224 0.02457 0.02628 0.02793 0.03082 Eigenvalues --- 0.03273 0.03296 0.03417 0.03606 0.03920 Eigenvalues --- 0.03992 0.04309 0.04996 0.05059 0.06703 Eigenvalues --- 0.07217 0.07795 0.08240 0.09815 0.09910 Eigenvalues --- 0.10115 0.12347 0.13544 0.14999 0.17550 Eigenvalues --- 0.19048 0.25134 0.25833 0.26330 0.28834 Eigenvalues --- 0.29042 0.30823 0.31435 0.32105 0.32307 Eigenvalues --- 0.32721 0.33842 0.35027 0.35489 0.35711 Eigenvalues --- 0.37334 0.37736 0.38000 0.42351 0.52403 Eigenvalues --- 0.63362 1.16260 1.170781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R5 D96 A57 A58 1 0.44150 0.43902 0.18664 0.18499 0.17115 D97 D100 D88 D89 D92 1 0.16097 -0.15661 -0.15174 -0.14363 -0.14349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04698 -0.02810 0.00294 -0.03192 2 R2 -0.02188 0.05407 -0.01597 -0.00374 3 R3 -0.00269 0.00183 0.00452 0.00185 4 R4 0.01010 -0.01993 -0.00131 0.00277 5 R5 -0.36275 0.43902 -0.00116 0.00497 6 R6 0.00565 -0.00416 0.00267 0.00736 7 R7 0.06171 0.12233 -0.00474 0.00821 8 R8 -0.01365 -0.00904 0.00357 0.01046 9 R9 -0.00260 0.00192 -0.00106 0.01066 10 R10 -0.00145 -0.00076 -0.00032 0.01384 11 R11 0.00053 -0.01047 0.00173 0.01417 12 R12 -0.00174 0.00481 -0.00267 0.01524 13 R13 -0.00259 0.01368 0.00047 0.01816 14 R14 0.03216 -0.05373 0.00114 0.01863 15 R15 -0.22699 0.44150 0.00185 0.02048 16 R16 0.00425 -0.00989 0.00052 0.02224 17 R17 0.09135 0.10793 0.00002 0.02457 18 R18 -0.00220 0.00260 0.00027 0.02628 19 R19 0.01841 0.00570 -0.00036 0.02793 20 R20 0.08101 -0.06493 -0.00007 0.03082 21 R21 -0.00468 -0.03751 0.00005 0.03273 22 R22 -0.02291 -0.00586 -0.00007 0.03296 23 R23 0.00003 -0.00105 -0.00015 0.03417 24 R24 -0.01415 -0.00513 -0.00006 0.03606 25 R25 0.00754 0.00585 -0.00030 0.03920 26 R26 0.00002 -0.00061 0.00012 0.03992 27 R27 0.00665 -0.07794 -0.00042 0.04309 28 R28 0.26418 0.05288 0.00039 0.04996 29 A1 -0.01596 0.00714 -0.00009 0.05059 30 A2 -0.00333 0.00963 -0.00126 0.06703 31 A3 0.02150 -0.01764 0.00128 0.07217 32 A4 -0.01571 0.02714 0.00033 0.07795 33 A5 0.03121 -0.02953 0.00001 0.08240 34 A6 -0.00562 0.00508 0.00004 0.09815 35 A7 0.06677 -0.08736 0.00047 0.09910 36 A8 0.06905 -0.04147 -0.00103 0.10115 37 A9 -0.00643 -0.00996 -0.00012 0.12347 38 A10 0.04765 0.00076 -0.00258 0.13544 39 A11 0.03064 -0.03187 0.00324 0.14999 40 A12 0.01403 -0.01996 0.00385 0.17550 41 A13 -0.01550 0.01343 -0.00570 0.19048 42 A14 0.00583 -0.00301 0.00419 0.25134 43 A15 -0.00090 -0.00523 0.00337 0.25833 44 A16 0.00326 -0.02059 0.00196 0.26330 45 A17 0.00442 0.01195 -0.01111 0.28834 46 A18 0.00444 0.00203 0.00620 0.29042 47 A19 -0.00156 0.00307 -0.00223 0.30823 48 A20 0.00072 -0.01027 0.00179 0.31435 49 A21 0.01305 0.02048 -0.00144 0.32105 50 A22 0.00227 -0.00712 0.00082 0.32307 51 A23 -0.01655 0.00231 -0.00063 0.32721 52 A24 0.00223 -0.01014 0.00254 0.33842 53 A25 -0.01510 0.04544 0.00088 0.35027 54 A26 0.04706 -0.03570 -0.00084 0.35489 55 A27 -0.01613 0.00846 -0.00052 0.35711 56 A28 0.06123 -0.00704 0.00469 0.37334 57 A29 -0.00030 -0.03244 -0.00039 0.37736 58 A30 -0.01183 0.01351 -0.00324 0.38000 59 A31 0.00021 -0.07451 0.00444 0.42351 60 A32 0.02919 -0.05020 0.00082 0.52403 61 A33 0.01015 -0.02995 0.00325 0.63362 62 A34 -0.01480 -0.00272 0.00074 1.16260 63 A35 0.02087 -0.01330 0.00290 1.17078 64 A36 -0.00147 0.01493 0.000001000.00000 65 A37 -0.09734 0.02887 0.000001000.00000 66 A38 0.01521 -0.02773 0.000001000.00000 67 A39 0.18907 -0.13205 0.000001000.00000 68 A40 -0.02676 0.00581 0.000001000.00000 69 A41 -0.01233 0.01969 0.000001000.00000 70 A42 -0.00752 0.04040 0.000001000.00000 71 A43 0.02389 0.00543 0.000001000.00000 72 A44 -0.01740 -0.00487 0.000001000.00000 73 A45 -0.00650 -0.00049 0.000001000.00000 74 A46 0.00249 -0.02098 0.000001000.00000 75 A47 0.02042 0.00769 0.000001000.00000 76 A48 -0.01000 -0.00195 0.000001000.00000 77 A49 -0.00982 -0.00623 0.000001000.00000 78 A50 -0.00039 -0.01573 0.000001000.00000 79 A51 -0.08592 0.02787 0.000001000.00000 80 A52 0.15014 -0.12631 0.000001000.00000 81 A53 -0.01586 0.00161 0.000001000.00000 82 A54 -0.03899 0.05499 0.000001000.00000 83 A55 0.00434 0.03779 0.000001000.00000 84 A56 -0.00360 0.00459 0.000001000.00000 85 A57 -0.22326 0.18499 0.000001000.00000 86 A58 -0.14722 0.17115 0.000001000.00000 87 A59 -0.06027 -0.02539 0.000001000.00000 88 A60 -0.16650 0.12556 0.000001000.00000 89 D1 0.10639 -0.10635 0.000001000.00000 90 D2 0.00533 -0.03824 0.000001000.00000 91 D3 -0.04778 0.01537 0.000001000.00000 92 D4 0.01034 -0.06392 0.000001000.00000 93 D5 0.13198 -0.11697 0.000001000.00000 94 D6 0.03092 -0.04886 0.000001000.00000 95 D7 -0.02219 0.00475 0.000001000.00000 96 D8 0.03594 -0.07454 0.000001000.00000 97 D9 -0.01579 -0.00758 0.000001000.00000 98 D10 0.01574 -0.01366 0.000001000.00000 99 D11 -0.03952 0.00124 0.000001000.00000 100 D12 -0.00799 -0.00485 0.000001000.00000 101 D13 -0.10604 0.11630 0.000001000.00000 102 D14 -0.10758 0.09651 0.000001000.00000 103 D15 -0.09965 0.09460 0.000001000.00000 104 D16 -0.02669 0.05579 0.000001000.00000 105 D17 -0.02823 0.03600 0.000001000.00000 106 D18 -0.02030 0.03409 0.000001000.00000 107 D19 0.04418 -0.00402 0.000001000.00000 108 D20 0.04264 -0.02382 0.000001000.00000 109 D21 0.05057 -0.02572 0.000001000.00000 110 D22 -0.00012 0.01604 0.000001000.00000 111 D23 -0.00166 -0.00376 0.000001000.00000 112 D24 0.00627 -0.00567 0.000001000.00000 113 D25 0.09078 0.01759 0.000001000.00000 114 D26 -0.00997 0.02033 0.000001000.00000 115 D27 -0.02606 0.07675 0.000001000.00000 116 D28 0.10934 -0.01137 0.000001000.00000 117 D29 0.00860 -0.00863 0.000001000.00000 118 D30 -0.00750 0.04779 0.000001000.00000 119 D31 0.09466 0.01344 0.000001000.00000 120 D32 -0.00608 0.01618 0.000001000.00000 121 D33 -0.02218 0.07260 0.000001000.00000 122 D34 -0.02326 0.07717 0.000001000.00000 123 D35 -0.03060 0.05342 0.000001000.00000 124 D36 -0.01202 0.05922 0.000001000.00000 125 D37 0.01810 -0.01853 0.000001000.00000 126 D38 0.02048 -0.03284 0.000001000.00000 127 D39 0.03078 -0.03909 0.000001000.00000 128 D40 0.01841 -0.00853 0.000001000.00000 129 D41 0.02079 -0.02283 0.000001000.00000 130 D42 0.03109 -0.02909 0.000001000.00000 131 D43 0.00882 -0.00586 0.000001000.00000 132 D44 0.01120 -0.02017 0.000001000.00000 133 D45 0.02150 -0.02642 0.000001000.00000 134 D46 0.06676 -0.07315 0.000001000.00000 135 D47 0.04376 -0.02812 0.000001000.00000 136 D48 -0.01114 0.04692 0.000001000.00000 137 D49 0.03691 0.00668 0.000001000.00000 138 D50 0.06524 -0.05720 0.000001000.00000 139 D51 0.04224 -0.01216 0.000001000.00000 140 D52 -0.01265 0.06288 0.000001000.00000 141 D53 0.03539 0.02264 0.000001000.00000 142 D54 0.07011 -0.04213 0.000001000.00000 143 D55 0.04711 0.00290 0.000001000.00000 144 D56 -0.00778 0.07794 0.000001000.00000 145 D57 0.04026 0.03770 0.000001000.00000 146 D58 -0.02887 -0.02849 0.000001000.00000 147 D59 -0.02488 -0.04848 0.000001000.00000 148 D60 -0.01997 -0.03526 0.000001000.00000 149 D61 -0.06982 0.09725 0.000001000.00000 150 D62 -0.10370 0.10610 0.000001000.00000 151 D63 -0.01959 0.05145 0.000001000.00000 152 D64 -0.05347 0.06030 0.000001000.00000 153 D65 0.01043 -0.02274 0.000001000.00000 154 D66 -0.02345 -0.01388 0.000001000.00000 155 D67 0.00762 0.07966 0.000001000.00000 156 D68 -0.02626 0.08851 0.000001000.00000 157 D69 -0.02674 0.01436 0.000001000.00000 158 D70 -0.11192 0.02417 0.000001000.00000 159 D71 -0.04080 0.00423 0.000001000.00000 160 D72 -0.02551 -0.01321 0.000001000.00000 161 D73 -0.11069 -0.00340 0.000001000.00000 162 D74 -0.03957 -0.02334 0.000001000.00000 163 D75 -0.02260 -0.00014 0.000001000.00000 164 D76 -0.10778 0.00967 0.000001000.00000 165 D77 -0.03666 -0.01027 0.000001000.00000 166 D78 -0.01749 -0.00419 0.000001000.00000 167 D79 -0.01294 -0.02223 0.000001000.00000 168 D80 -0.05210 -0.04090 0.000001000.00000 169 D81 -0.04755 -0.05894 0.000001000.00000 170 D82 -0.04572 0.01269 0.000001000.00000 171 D83 -0.04117 -0.00534 0.000001000.00000 172 D84 -0.10237 -0.00422 0.000001000.00000 173 D85 -0.10374 0.00389 0.000001000.00000 174 D86 -0.01446 0.00654 0.000001000.00000 175 D87 -0.01582 0.01465 0.000001000.00000 176 D88 0.09273 -0.15174 0.000001000.00000 177 D89 0.09137 -0.14363 0.000001000.00000 178 D90 0.01026 0.00057 0.000001000.00000 179 D91 0.12808 -0.02510 0.000001000.00000 180 D92 0.18050 -0.14349 0.000001000.00000 181 D93 -0.11913 0.02097 0.000001000.00000 182 D94 -0.00130 -0.00470 0.000001000.00000 183 D95 0.05112 -0.12309 0.000001000.00000 184 D96 -0.23800 0.18664 0.000001000.00000 185 D97 -0.12017 0.16097 0.000001000.00000 186 D98 -0.06776 0.04258 0.000001000.00000 187 D99 0.03348 0.02489 0.000001000.00000 188 D100 0.16806 -0.15661 0.000001000.00000 189 D101 0.02417 -0.00365 0.000001000.00000 190 D102 0.02534 -0.00984 0.000001000.00000 191 D103 -0.02478 0.00078 0.000001000.00000 192 D104 -0.04162 0.01497 0.000001000.00000 193 D105 0.08822 0.00161 0.000001000.00000 194 D106 0.01686 0.00110 0.000001000.00000 195 D107 -0.05454 0.12314 0.000001000.00000 196 D108 0.10925 -0.01577 0.000001000.00000 197 D109 0.03788 -0.01629 0.000001000.00000 198 D110 -0.03352 0.10576 0.000001000.00000 199 D111 -0.08682 0.08920 0.000001000.00000 200 D112 -0.17021 0.11005 0.000001000.00000 201 D113 -0.01786 -0.02857 0.000001000.00000 202 D114 -0.10124 -0.00772 0.000001000.00000 203 D115 0.02206 0.02618 0.000001000.00000 204 D116 0.13779 -0.06842 0.000001000.00000 RFO step: Lambda0=2.677509201D-04 Lambda=-1.99697214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.05273431 RMS(Int)= 0.00205173 Iteration 2 RMS(Cart)= 0.00238183 RMS(Int)= 0.00105857 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00105856 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57556 0.01341 0.00000 0.05787 0.05799 2.63355 R2 2.65335 0.00187 0.00000 -0.00261 -0.00237 2.65098 R3 2.08167 0.00011 0.00000 -0.00205 -0.00205 2.07962 R4 2.80928 -0.00165 0.00000 -0.01685 -0.01757 2.79171 R5 4.64177 -0.00016 0.00000 -0.10452 -0.10639 4.53538 R6 2.08146 0.00046 0.00000 0.00057 0.00057 2.08203 R7 4.22341 0.00304 0.00000 0.06795 0.06983 4.29324 R8 2.87736 0.00178 0.00000 -0.00295 -0.00451 2.87285 R9 2.12962 0.00006 0.00000 -0.00019 -0.00019 2.12943 R10 2.12312 0.00023 0.00000 0.00044 0.00044 2.12356 R11 2.82119 0.00631 0.00000 0.02964 0.02905 2.85023 R12 2.12481 0.00053 0.00000 0.00010 0.00010 2.12491 R13 2.12381 0.00061 0.00000 0.00147 0.00166 2.12547 R14 2.65232 -0.00595 0.00000 -0.03550 -0.03538 2.61694 R15 3.71098 0.00350 0.00000 0.05165 0.05125 3.76222 R16 2.08931 0.00049 0.00000 -0.00115 -0.00115 2.08816 R17 4.08299 0.00556 0.00000 0.10365 0.10432 4.18731 R18 2.07899 0.00011 0.00000 0.00077 0.00077 2.07976 R19 2.78600 -0.00096 0.00000 0.00716 0.00780 2.79380 R20 2.66335 -0.00153 0.00000 0.00696 0.01095 2.67431 R21 2.04956 0.00208 0.00000 0.01971 0.02029 2.06985 R22 2.68014 0.00149 0.00000 -0.01108 -0.01327 2.66687 R23 2.30484 0.00146 0.00000 0.00074 0.00074 2.30558 R24 2.63781 0.00415 0.00000 0.01190 0.00980 2.64761 R25 2.84190 -0.00182 0.00000 -0.00787 -0.00696 2.83494 R26 2.30489 0.00194 0.00000 -0.00016 -0.00016 2.30473 R27 2.08942 -0.00068 0.00000 -0.01886 -0.01928 2.07014 R28 3.69066 0.00328 0.00000 0.06839 0.06885 3.75950 A1 2.07774 -0.00101 0.00000 0.00872 0.00830 2.08603 A2 2.11298 0.00088 0.00000 -0.01020 -0.01005 2.10292 A3 2.08770 0.00006 0.00000 -0.00008 0.00009 2.08779 A4 2.12275 -0.00028 0.00000 -0.00734 -0.00733 2.11541 A5 1.53339 -0.00099 0.00000 0.01076 0.01143 1.54483 A6 2.09321 0.00135 0.00000 0.00464 0.00482 2.09803 A7 1.98465 -0.00047 0.00000 0.02637 0.02551 2.01016 A8 1.58239 0.00120 0.00000 0.02170 0.02191 1.60430 A9 2.04803 -0.00105 0.00000 -0.00253 -0.00308 2.04495 A10 1.41038 0.00085 0.00000 0.01057 0.01129 1.42167 A11 1.78362 -0.00028 0.00000 -0.00867 -0.00930 1.77432 A12 1.48797 -0.00080 0.00000 -0.01369 -0.01355 1.47442 A13 2.00135 -0.00109 0.00000 -0.00938 -0.00916 1.99219 A14 1.87475 0.00054 0.00000 -0.00043 -0.00048 1.87427 A15 1.91365 -0.00016 0.00000 0.00523 0.00515 1.91881 A16 1.89469 0.00050 0.00000 0.00723 0.00709 1.90178 A17 1.91931 0.00056 0.00000 -0.00023 -0.00023 1.91908 A18 1.85372 -0.00028 0.00000 -0.00189 -0.00186 1.85186 A19 1.98633 0.00082 0.00000 0.00687 0.00724 1.99357 A20 1.90804 0.00040 0.00000 0.00141 0.00111 1.90915 A21 1.88881 -0.00085 0.00000 -0.00249 -0.00263 1.88618 A22 1.86677 -0.00039 0.00000 0.00050 0.00044 1.86721 A23 1.93812 -0.00013 0.00000 -0.00580 -0.00596 1.93216 A24 1.87240 0.00015 0.00000 -0.00074 -0.00047 1.87192 A25 2.05617 0.00183 0.00000 0.01632 0.01628 2.07245 A26 1.71487 -0.00212 0.00000 -0.02702 -0.02669 1.68818 A27 2.02775 0.00003 0.00000 -0.00560 -0.00622 2.02153 A28 1.38295 -0.00117 0.00000 -0.00239 -0.00243 1.38052 A29 1.76601 0.00052 0.00000 -0.01079 -0.01017 1.75585 A30 2.04816 -0.00111 0.00000 0.01055 0.01039 2.05855 A31 2.29502 -0.00021 0.00000 -0.02603 -0.02587 2.26915 A32 1.74886 0.00028 0.00000 0.00021 -0.00057 1.74829 A33 1.52416 0.00017 0.00000 -0.01083 -0.01093 1.51323 A34 2.07732 -0.00005 0.00000 -0.01339 -0.01372 2.06360 A35 2.09142 0.00028 0.00000 0.00576 0.00594 2.09737 A36 2.10267 -0.00029 0.00000 0.00789 0.00805 2.11072 A37 2.18741 -0.00385 0.00000 -0.08421 -0.08719 2.10022 A38 1.81741 0.00001 0.00000 0.00095 0.00059 1.81800 A39 1.14209 0.00152 0.00000 0.07868 0.07961 1.22170 A40 1.88404 0.00090 0.00000 -0.00801 -0.00945 1.87459 A41 2.09669 -0.00061 0.00000 0.01491 0.01846 2.11515 A42 2.21959 0.00070 0.00000 -0.00400 -0.00599 2.21361 A43 1.89769 -0.00111 0.00000 0.00556 0.00735 1.90504 A44 2.37434 -0.00054 0.00000 -0.01035 -0.01134 2.36300 A45 2.01112 0.00165 0.00000 0.00495 0.00398 2.01510 A46 1.87878 0.00043 0.00000 0.00276 0.00191 1.88070 A47 1.90768 -0.00206 0.00000 -0.00405 -0.00187 1.90581 A48 2.03835 0.00188 0.00000 -0.00347 -0.00462 2.03373 A49 2.33664 0.00017 0.00000 0.00806 0.00689 2.34353 A50 1.92260 0.00093 0.00000 0.00456 0.00352 1.92612 A51 2.04834 -0.00549 0.00000 -0.11771 -0.11897 1.92937 A52 1.47611 0.00150 0.00000 0.03556 0.03648 1.51259 A53 1.84512 0.00191 0.00000 0.00701 0.00496 1.85008 A54 2.11737 -0.00069 0.00000 0.00789 0.00656 2.12393 A55 2.04088 0.00078 0.00000 0.04553 0.04593 2.08681 A56 1.71136 0.00062 0.00000 0.01623 0.01597 1.72733 A57 1.54238 -0.00201 0.00000 -0.09318 -0.09265 1.44973 A58 1.13095 -0.00059 0.00000 -0.01719 -0.01810 1.11284 A59 1.10564 0.00031 0.00000 -0.02230 -0.02215 1.08350 A60 2.03732 -0.00085 0.00000 -0.04418 -0.04462 1.99270 D1 0.43188 0.00051 0.00000 0.02417 0.02422 0.45610 D2 -1.12950 -0.00031 0.00000 -0.00828 -0.00864 -1.13814 D3 -2.92452 0.00046 0.00000 -0.00494 -0.00504 -2.92956 D4 -1.20455 -0.00014 0.00000 -0.00276 -0.00304 -1.20758 D5 -2.81493 -0.00016 0.00000 0.00710 0.00729 -2.80764 D6 1.90687 -0.00098 0.00000 -0.02535 -0.02557 1.88130 D7 0.11185 -0.00020 0.00000 -0.02200 -0.02197 0.08988 D8 1.83182 -0.00080 0.00000 -0.01982 -0.01996 1.81186 D9 0.09890 -0.00025 0.00000 -0.02386 -0.02396 0.07494 D10 3.07704 -0.00066 0.00000 -0.02135 -0.02130 3.05573 D11 -2.93903 0.00035 0.00000 -0.00641 -0.00655 -2.94558 D12 0.03911 -0.00006 0.00000 -0.00390 -0.00389 0.03522 D13 -0.40703 0.00036 0.00000 -0.01214 -0.01199 -0.41903 D14 1.70024 0.00069 0.00000 -0.00925 -0.00916 1.69108 D15 -2.57581 0.00056 0.00000 -0.00902 -0.00897 -2.58477 D16 1.12698 -0.00006 0.00000 0.01394 0.01472 1.14169 D17 -3.04893 0.00027 0.00000 0.01684 0.01755 -3.03138 D18 -1.04179 0.00015 0.00000 0.01706 0.01774 -1.02405 D19 2.94405 0.00012 0.00000 0.01538 0.01545 2.95951 D20 -1.23185 0.00045 0.00000 0.01827 0.01829 -1.21357 D21 0.77528 0.00032 0.00000 0.01849 0.01848 0.79376 D22 1.55223 0.00030 0.00000 0.02467 0.02406 1.57629 D23 -2.62368 0.00063 0.00000 0.02756 0.02689 -2.59678 D24 -0.61654 0.00050 0.00000 0.02778 0.02709 -0.58945 D25 -1.05434 0.00049 0.00000 0.06523 0.06214 -0.99219 D26 1.12043 -0.00124 0.00000 -0.01242 -0.01230 1.10813 D27 -2.98543 -0.00049 0.00000 -0.01803 -0.01710 -3.00253 D28 3.10614 0.00081 0.00000 0.07347 0.06991 -3.10713 D29 -1.00228 -0.00092 0.00000 -0.00418 -0.00453 -1.00681 D30 1.17504 -0.00018 0.00000 -0.00979 -0.00933 1.16571 D31 1.04325 0.00163 0.00000 0.07174 0.06887 1.11212 D32 -3.06516 -0.00011 0.00000 -0.00591 -0.00558 -3.07074 D33 -0.88784 0.00064 0.00000 -0.01152 -0.01038 -0.89822 D34 0.17058 -0.00058 0.00000 -0.01766 -0.01687 0.15371 D35 -1.93433 -0.00059 0.00000 -0.01591 -0.01593 -1.95026 D36 2.27702 0.00047 0.00000 -0.01452 -0.01372 2.26330 D37 -0.10561 0.00096 0.00000 0.01593 0.01585 -0.08976 D38 1.98020 0.00127 0.00000 0.02205 0.02197 2.00218 D39 -2.26898 0.00119 0.00000 0.02054 0.02055 -2.24842 D40 -2.20186 0.00062 0.00000 0.01738 0.01736 -2.18450 D41 -0.11605 0.00093 0.00000 0.02350 0.02348 -0.09257 D42 1.91796 0.00085 0.00000 0.02199 0.02206 1.94001 D43 2.06017 0.00037 0.00000 0.01568 0.01568 2.07585 D44 -2.13721 0.00069 0.00000 0.02179 0.02180 -2.11541 D45 -0.10320 0.00061 0.00000 0.02029 0.02038 -0.08282 D46 0.60237 0.00059 0.00000 -0.00499 -0.00514 0.59723 D47 -1.27116 0.00066 0.00000 0.01866 0.01798 -1.25317 D48 -3.11615 0.00150 0.00000 0.03494 0.03476 -3.08139 D49 -1.69221 0.00107 0.00000 0.02276 0.02265 -1.66956 D50 -1.50670 -0.00015 0.00000 -0.01136 -0.01137 -1.51807 D51 2.90296 -0.00008 0.00000 0.01229 0.01175 2.91471 D52 1.05797 0.00076 0.00000 0.02857 0.02853 1.08650 D53 2.48191 0.00034 0.00000 0.01639 0.01642 2.49832 D54 2.73883 -0.00002 0.00000 -0.00766 -0.00788 2.73095 D55 0.86531 0.00005 0.00000 0.01600 0.01524 0.88055 D56 -0.97968 0.00088 0.00000 0.03227 0.03202 -0.94767 D57 0.44425 0.00046 0.00000 0.02010 0.01991 0.46416 D58 1.70075 -0.00035 0.00000 -0.02423 -0.02405 1.67670 D59 -0.49128 -0.00070 0.00000 -0.02724 -0.02732 -0.51861 D60 -2.52549 -0.00024 0.00000 -0.02427 -0.02438 -2.54986 D61 -0.62639 0.00063 0.00000 0.02036 0.02058 -0.60582 D62 2.67973 0.00099 0.00000 0.01806 0.01812 2.69785 D63 1.21755 -0.00091 0.00000 -0.01238 -0.01169 1.20586 D64 -1.75951 -0.00056 0.00000 -0.01469 -0.01415 -1.77366 D65 3.09887 -0.00068 0.00000 -0.01474 -0.01474 3.08412 D66 0.12181 -0.00032 0.00000 -0.01704 -0.01720 0.10461 D67 1.13017 0.00054 0.00000 0.01477 0.01455 1.14472 D68 -1.84689 0.00090 0.00000 0.01246 0.01209 -1.83480 D69 1.21133 -0.00059 0.00000 -0.00524 -0.00566 1.20567 D70 -2.96020 -0.00131 0.00000 -0.07903 -0.07631 -3.03651 D71 -0.90784 -0.00051 0.00000 -0.02744 -0.02734 -0.93519 D72 -0.89376 -0.00200 0.00000 -0.01091 -0.01201 -0.90577 D73 1.21789 -0.00272 0.00000 -0.08469 -0.08266 1.13523 D74 -3.01294 -0.00192 0.00000 -0.03311 -0.03370 -3.04663 D75 -3.00142 -0.00108 0.00000 -0.01875 -0.01963 -3.02105 D76 -0.88977 -0.00180 0.00000 -0.09253 -0.09028 -0.98004 D77 1.16259 -0.00101 0.00000 -0.04094 -0.04131 1.12128 D78 2.22427 -0.00121 0.00000 -0.03370 -0.03344 2.19083 D79 -0.26122 -0.00007 0.00000 -0.01011 -0.01003 -0.27125 D80 0.16884 -0.00258 0.00000 -0.04718 -0.04685 0.12199 D81 -2.31665 -0.00144 0.00000 -0.02359 -0.02344 -2.34009 D82 -2.01184 -0.00105 0.00000 -0.03652 -0.03682 -2.04867 D83 1.78585 0.00009 0.00000 -0.01293 -0.01341 1.77244 D84 2.21854 -0.00197 0.00000 -0.10671 -0.10285 2.11569 D85 -0.93368 -0.00164 0.00000 -0.08463 -0.08162 -1.01530 D86 0.07241 0.00032 0.00000 -0.02846 -0.02879 0.04361 D87 -3.07981 0.00065 0.00000 -0.00638 -0.00757 -3.08738 D88 -2.67254 -0.00213 0.00000 -0.03337 -0.03342 -2.70596 D89 0.45843 -0.00179 0.00000 -0.01129 -0.01220 0.44623 D90 -0.11394 -0.00128 0.00000 -0.01013 -0.00964 -0.12358 D91 -2.34319 0.00365 0.00000 0.12844 0.13003 -2.21316 D92 1.56249 0.00090 0.00000 0.04064 0.04155 1.60404 D93 2.24403 -0.00548 0.00000 -0.12041 -0.12170 2.12232 D94 0.01477 -0.00055 0.00000 0.01815 0.01797 0.03274 D95 -2.36273 -0.00330 0.00000 -0.06964 -0.07051 -2.43324 D96 -1.33028 -0.00319 0.00000 -0.10961 -0.10962 -1.43990 D97 2.72365 0.00173 0.00000 0.02896 0.03005 2.75371 D98 0.34615 -0.00101 0.00000 -0.05883 -0.05843 0.28772 D99 -2.05994 0.00376 0.00000 0.06946 0.06898 -1.99095 D100 1.56106 0.00085 0.00000 0.06315 0.06247 1.62353 D101 -0.13469 0.00020 0.00000 0.02730 0.02804 -0.10665 D102 3.01505 -0.00005 0.00000 0.01046 0.01164 3.02670 D103 0.14442 -0.00064 0.00000 -0.01652 -0.01717 0.12726 D104 -2.96733 -0.00058 0.00000 -0.03214 -0.03278 -3.00011 D105 -2.25072 0.00175 0.00000 0.06695 0.06351 -2.18721 D106 -0.09912 0.00079 0.00000 -0.00102 -0.00063 -0.09975 D107 2.31766 0.00261 0.00000 0.06388 0.06587 2.38353 D108 0.85391 0.00171 0.00000 0.08595 0.08270 0.93660 D109 3.00551 0.00075 0.00000 0.01798 0.01855 3.02406 D110 -0.86090 0.00256 0.00000 0.08288 0.08506 -0.77584 D111 -1.92558 -0.00193 0.00000 -0.02817 -0.02807 -1.95366 D112 -1.26895 -0.00100 0.00000 -0.03032 -0.03036 -1.29931 D113 2.05961 -0.00530 0.00000 -0.10734 -0.10862 1.95099 D114 2.71625 -0.00437 0.00000 -0.10950 -0.11091 2.60534 D115 0.34733 0.00075 0.00000 0.01791 0.01792 0.36525 D116 -0.31888 0.00014 0.00000 0.01766 0.01813 -0.30075 Item Value Threshold Converged? Maximum Force 0.013406 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.324755 0.001800 NO RMS Displacement 0.053867 0.001200 NO Predicted change in Energy=-1.042210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492558 -0.717589 0.695608 2 6 0 1.518463 -1.431109 0.078706 3 6 0 2.821214 -0.799268 -0.214662 4 6 0 2.763774 0.714677 -0.340448 5 6 0 1.371367 1.289516 -0.265168 6 6 0 0.442008 0.677692 0.559275 7 6 0 0.623641 -0.760045 -2.044750 8 6 0 -0.778213 -1.071381 -2.396299 9 8 0 -1.466245 0.131203 -2.664666 10 6 0 -0.603941 1.193358 -2.362642 11 6 0 0.757913 0.648750 -2.047500 12 1 0 -0.336923 -1.246308 1.189053 13 1 0 1.464241 -2.529150 0.006240 14 1 0 3.523511 -1.070685 0.623727 15 1 0 3.262038 -1.245137 -1.147222 16 1 0 3.357226 1.181238 0.492940 17 1 0 3.261558 1.003607 -1.306780 18 1 0 1.292884 2.381787 -0.412904 19 1 0 -0.406487 1.243482 0.973005 20 1 0 1.421762 -1.495961 -2.190193 21 8 0 -1.444079 -2.089193 -2.492357 22 8 0 -1.087672 2.312576 -2.391066 23 1 0 1.645596 1.141461 -2.458973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393614 0.000000 3 C 2.501580 1.477312 0.000000 4 C 2.878058 2.516125 1.520247 0.000000 5 C 2.392461 2.746214 2.543153 1.508279 0.000000 6 C 1.402838 2.415936 2.905343 2.490275 1.384826 7 C 2.743820 2.400021 2.860086 3.107993 2.815441 8 C 3.361536 3.395552 4.217755 4.467907 3.838782 9 O 3.981056 4.344582 5.024998 4.861635 3.892470 10 C 3.769207 4.165646 4.507335 3.957260 2.882791 11 C 3.076027 3.070016 3.116611 2.634739 1.990882 12 H 1.100486 2.170133 3.484837 3.974815 3.385767 13 H 2.168213 1.101765 2.209676 3.511608 3.829426 14 H 3.052297 2.108832 1.126847 2.166645 3.315480 15 H 3.368137 2.139518 1.123740 2.177158 3.282852 16 H 3.442810 3.221335 2.170349 1.124456 2.128401 17 H 3.826151 3.299363 2.153365 1.124751 2.177044 18 H 3.387544 3.851071 3.534714 2.224415 1.105007 19 H 2.175094 3.414475 4.000180 3.472081 2.167015 20 H 3.130037 2.271884 2.519240 3.179539 3.386316 21 O 3.974290 3.977447 5.004450 5.495308 4.929784 22 O 4.605061 5.187185 5.449743 4.646713 3.407779 23 H 3.838874 3.615812 3.191464 2.433231 2.215830 6 7 8 9 10 6 C 0.000000 7 C 2.980106 0.000000 8 C 3.644670 1.478415 0.000000 9 O 3.786011 2.355046 1.411247 0.000000 10 C 3.146032 2.328905 2.271684 1.401057 0.000000 11 C 2.626007 1.415182 2.332423 2.365509 1.500187 12 H 2.169131 3.408316 3.616640 4.245474 4.317152 13 H 3.410960 2.836002 3.595259 4.774827 4.872992 14 H 3.543535 3.953039 5.255986 6.095550 5.574957 15 H 3.816015 2.828782 4.232495 5.153019 4.729619 16 H 2.959131 4.204871 5.524839 5.859942 4.883169 17 H 3.396799 3.257864 4.670372 4.995705 4.011600 18 H 2.138472 3.603043 4.488616 4.212880 2.968465 19 H 1.100561 3.765917 4.104752 3.948785 3.341862 20 H 3.639267 1.095318 2.250030 3.348637 3.371297 21 O 4.530500 2.498489 1.220059 2.227182 3.390840 22 O 3.703684 3.534052 3.398082 2.230821 1.219611 23 H 3.282306 2.198113 3.282598 3.278184 2.252197 11 12 13 14 15 11 C 0.000000 12 H 3.907069 0.000000 13 H 3.849130 2.507772 0.000000 14 H 4.211940 3.905559 2.597885 0.000000 15 H 3.266182 4.290769 2.492236 1.798628 0.000000 16 H 3.673391 4.474851 4.193716 2.261838 2.930270 17 H 2.634924 4.923450 4.175493 2.845727 2.254397 18 H 2.441621 4.287845 4.931770 4.239087 4.191821 19 H 3.291350 2.500114 4.320534 4.574084 4.913925 20 H 2.249631 3.817670 2.427675 3.537846 2.130098 21 O 3.541609 3.935610 3.859387 5.951830 4.966825 22 O 2.508493 5.103580 5.975086 6.465171 5.755383 23 H 1.095471 4.789564 4.425331 4.233579 3.166927 16 17 18 19 20 16 H 0.000000 17 H 1.810993 0.000000 18 H 2.554091 2.563995 0.000000 19 H 3.794717 4.325449 2.470697 0.000000 20 H 4.255892 3.226934 4.267586 4.566493 0.000000 21 O 6.531480 5.754478 5.639570 4.918541 2.942154 22 O 5.417982 4.669569 3.095958 3.594989 4.565365 23 H 3.412484 1.989443 2.418514 3.999991 2.660515 21 22 23 21 O 0.000000 22 O 4.417335 0.000000 23 H 4.470384 2.974369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252259 -0.738966 -1.442320 2 6 0 -1.716119 -1.361808 -0.285142 3 6 0 -2.520775 -0.624811 0.710756 4 6 0 -2.312245 0.880885 0.687404 5 6 0 -1.234174 1.341682 -0.261455 6 6 0 -1.049339 0.649112 -1.446329 7 6 0 0.335618 -0.742933 0.795353 8 6 0 1.634605 -1.161841 0.227145 9 8 0 2.408138 -0.015495 -0.054198 10 6 0 1.605434 1.109121 0.177892 11 6 0 0.311821 0.672043 0.799252 12 1 0 -0.936544 -1.337346 -2.310270 13 1 0 -1.691028 -2.459873 -0.198492 14 1 0 -3.604923 -0.847677 0.499244 15 1 0 -2.315590 -1.024475 1.740785 16 1 0 -3.266133 1.384935 0.370494 17 1 0 -2.089240 1.218527 1.736848 18 1 0 -1.019468 2.425617 -0.256287 19 1 0 -0.607457 1.140964 -2.326133 20 1 0 -0.242152 -1.411116 1.442992 21 8 0 2.158508 -2.228636 -0.048572 22 8 0 2.065773 2.186279 -0.161623 23 1 0 -0.102224 1.238356 1.640627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2803735 0.7574845 0.5897006 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7633958605 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.009578 0.011653 -0.007497 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.383955518698E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010605887 -0.011089868 -0.004420316 2 6 -0.024157302 0.011081863 0.008808948 3 6 0.002455312 0.000513294 0.000210089 4 6 -0.003455524 0.003532672 0.000066548 5 6 0.013781126 0.005200945 0.002975552 6 6 -0.006565387 -0.007079781 0.006688067 7 6 0.009472897 0.004052080 -0.006933366 8 6 0.001736285 -0.003534384 0.009874971 9 8 -0.001776229 0.001700632 0.003079206 10 6 0.002007118 0.002124430 0.003704754 11 6 -0.001928194 -0.015813424 -0.008932815 12 1 -0.000095053 -0.000441151 -0.000730188 13 1 0.000067376 0.000819845 -0.000373160 14 1 0.000319798 -0.000368206 0.000324522 15 1 0.000510337 0.000012056 -0.000212623 16 1 0.000307749 0.000032915 -0.000333941 17 1 0.000104370 0.002776016 0.002591487 18 1 0.001799365 0.000406846 -0.002533249 19 1 -0.000567146 -0.000406944 -0.000341089 20 1 -0.004847959 0.002086889 -0.003881186 21 8 0.000103446 -0.002317619 -0.002038089 22 8 0.000575292 0.001767146 -0.001747611 23 1 -0.000453563 0.004943748 -0.005846510 ------------------------------------------------------------------- Cartesian Forces: Max 0.024157302 RMS 0.005668643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016023709 RMS 0.002111465 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03222 -0.00691 0.00171 0.00284 0.00613 Eigenvalues --- 0.00771 0.00824 0.01047 0.01114 0.01408 Eigenvalues --- 0.01480 0.01546 0.01819 0.01901 0.02062 Eigenvalues --- 0.02219 0.02462 0.02636 0.02935 0.03104 Eigenvalues --- 0.03277 0.03304 0.03434 0.03658 0.03919 Eigenvalues --- 0.04040 0.04299 0.04997 0.05049 0.06730 Eigenvalues --- 0.07231 0.07828 0.08242 0.09738 0.09849 Eigenvalues --- 0.10122 0.12326 0.13574 0.15021 0.17750 Eigenvalues --- 0.19105 0.25058 0.25929 0.26329 0.28901 Eigenvalues --- 0.30640 0.30957 0.31701 0.32173 0.32307 Eigenvalues --- 0.32860 0.34043 0.35124 0.35515 0.35713 Eigenvalues --- 0.37332 0.37768 0.38226 0.42392 0.52322 Eigenvalues --- 0.63369 1.16263 1.170711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D96 A57 A58 1 0.46501 0.41880 0.19969 0.19744 0.16714 D100 D97 D92 D88 A39 1 -0.16622 0.15793 -0.15269 -0.15133 -0.14826 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04026 -0.01574 -0.00101 -0.03222 2 R2 -0.02466 0.05514 0.01511 -0.00691 3 R3 -0.00262 0.00143 0.00241 0.00171 4 R4 0.01709 -0.02741 0.00034 0.00284 5 R5 -0.38160 0.46501 -0.00149 0.00613 6 R6 0.00627 -0.00409 0.00141 0.00771 7 R7 0.04500 0.10535 -0.00497 0.00824 8 R8 -0.01343 -0.01087 0.00022 0.01047 9 R9 -0.00290 0.00197 -0.00129 0.01114 10 R10 -0.00173 -0.00053 0.00089 0.01408 11 R11 -0.00652 0.00256 0.00162 0.01480 12 R12 -0.00198 0.00452 0.00080 0.01546 13 R13 -0.00440 0.01482 -0.00013 0.01819 14 R14 0.04442 -0.06325 -0.00007 0.01901 15 R15 -0.25034 0.41880 0.00086 0.02062 16 R16 0.00503 -0.00930 0.00025 0.02219 17 R17 0.06590 0.08968 0.00008 0.02462 18 R18 -0.00264 0.00287 0.00023 0.02636 19 R19 0.01880 0.00561 -0.00018 0.02935 20 R20 0.08652 -0.05892 0.00022 0.03104 21 R21 -0.00445 -0.03782 0.00010 0.03277 22 R22 -0.02071 -0.00831 -0.00014 0.03304 23 R23 -0.00012 -0.00106 0.00020 0.03434 24 R24 -0.01657 -0.00654 -0.00071 0.03658 25 R25 0.00879 0.00725 0.00015 0.03919 26 R26 0.00006 -0.00075 -0.00090 0.04040 27 R27 0.01251 -0.07928 0.00016 0.04299 28 R28 0.26732 0.03612 0.00016 0.04997 29 A1 -0.01969 0.01011 -0.00007 0.05049 30 A2 -0.00161 0.00809 0.00032 0.06730 31 A3 0.02442 -0.01903 -0.00024 0.07231 32 A4 -0.01927 0.02629 -0.00124 0.07828 33 A5 0.03872 -0.03785 -0.00105 0.08242 34 A6 -0.00737 0.00663 -0.00204 0.09738 35 A7 0.06839 -0.09142 -0.00104 0.09849 36 A8 0.07044 -0.04029 0.00165 0.10122 37 A9 -0.00778 -0.00705 -0.00111 0.12326 38 A10 0.05057 0.00154 0.00106 0.13574 39 A11 0.03410 -0.02781 0.00461 0.15021 40 A12 0.02132 -0.01857 -0.00389 0.17750 41 A13 -0.01371 0.01182 -0.00653 0.19105 42 A14 0.00651 -0.00340 -0.00139 0.25058 43 A15 -0.00304 -0.00360 -0.00153 0.25929 44 A16 0.00189 -0.02026 -0.00159 0.26329 45 A17 0.00419 0.01251 -0.00174 0.28901 46 A18 0.00567 0.00152 0.00935 0.30640 47 A19 -0.00498 0.00703 0.00608 0.30957 48 A20 0.00178 -0.01194 0.00998 0.31701 49 A21 0.01481 0.01697 -0.00605 0.32173 50 A22 0.00284 -0.00808 -0.00079 0.32307 51 A23 -0.01664 0.00284 0.00768 0.32860 52 A24 0.00251 -0.00850 0.00767 0.34043 53 A25 -0.02017 0.04279 -0.00601 0.35124 54 A26 0.05326 -0.03144 0.00363 0.35515 55 A27 -0.01435 0.00535 0.00147 0.35713 56 A28 0.06491 -0.01134 0.00116 0.37332 57 A29 0.00596 -0.02799 -0.00411 0.37768 58 A30 -0.01454 0.01024 0.00840 0.38226 59 A31 0.00752 -0.06479 -0.00183 0.42392 60 A32 0.03360 -0.05018 -0.00113 0.52322 61 A33 0.01599 -0.02842 -0.00196 0.63369 62 A34 -0.01274 -0.00428 -0.00041 1.16263 63 A35 0.02166 -0.01252 0.00267 1.17071 64 A36 -0.00381 0.01610 0.000001000.00000 65 A37 -0.08771 0.05465 0.000001000.00000 66 A38 0.01753 -0.03266 0.000001000.00000 67 A39 0.18773 -0.14826 0.000001000.00000 68 A40 -0.02831 0.00377 0.000001000.00000 69 A41 -0.00684 0.01095 0.000001000.00000 70 A42 -0.01843 0.04835 0.000001000.00000 71 A43 0.02404 0.00802 0.000001000.00000 72 A44 -0.01667 -0.00592 0.000001000.00000 73 A45 -0.00731 -0.00220 0.000001000.00000 74 A46 0.00341 -0.02187 0.000001000.00000 75 A47 0.02050 0.00905 0.000001000.00000 76 A48 -0.00918 -0.00224 0.000001000.00000 77 A49 -0.01105 -0.00702 0.000001000.00000 78 A50 -0.00208 -0.01330 0.000001000.00000 79 A51 -0.06673 0.04114 0.000001000.00000 80 A52 0.14977 -0.12899 0.000001000.00000 81 A53 -0.01590 -0.00043 0.000001000.00000 82 A54 -0.04618 0.05403 0.000001000.00000 83 A55 0.00120 0.02315 0.000001000.00000 84 A56 -0.01189 0.00146 0.000001000.00000 85 A57 -0.21604 0.19744 0.000001000.00000 86 A58 -0.14922 0.16714 0.000001000.00000 87 A59 -0.05552 -0.01516 0.000001000.00000 88 A60 -0.16336 0.13281 0.000001000.00000 89 D1 0.11648 -0.10659 0.000001000.00000 90 D2 0.01046 -0.03627 0.000001000.00000 91 D3 -0.05127 0.01771 0.000001000.00000 92 D4 0.01719 -0.06285 0.000001000.00000 93 D5 0.14773 -0.11574 0.000001000.00000 94 D6 0.04170 -0.04542 0.000001000.00000 95 D7 -0.02003 0.00856 0.000001000.00000 96 D8 0.04843 -0.07199 0.000001000.00000 97 D9 -0.01404 -0.00687 0.000001000.00000 98 D10 0.02102 -0.01023 0.000001000.00000 99 D11 -0.04320 0.00030 0.000001000.00000 100 D12 -0.00814 -0.00306 0.000001000.00000 101 D13 -0.11626 0.11823 0.000001000.00000 102 D14 -0.11794 0.09766 0.000001000.00000 103 D15 -0.10925 0.09574 0.000001000.00000 104 D16 -0.02887 0.05030 0.000001000.00000 105 D17 -0.03054 0.02972 0.000001000.00000 106 D18 -0.02185 0.02781 0.000001000.00000 107 D19 0.04647 -0.00411 0.000001000.00000 108 D20 0.04480 -0.02468 0.000001000.00000 109 D21 0.05349 -0.02660 0.000001000.00000 110 D22 -0.00788 0.01466 0.000001000.00000 111 D23 -0.00955 -0.00591 0.000001000.00000 112 D24 -0.00086 -0.00783 0.000001000.00000 113 D25 0.06659 0.00837 0.000001000.00000 114 D26 -0.01203 0.02108 0.000001000.00000 115 D27 -0.02583 0.07304 0.000001000.00000 116 D28 0.08568 -0.01745 0.000001000.00000 117 D29 0.00705 -0.00475 0.000001000.00000 118 D30 -0.00675 0.04721 0.000001000.00000 119 D31 0.07085 0.00413 0.000001000.00000 120 D32 -0.00778 0.01684 0.000001000.00000 121 D33 -0.02158 0.06880 0.000001000.00000 122 D34 -0.02346 0.07404 0.000001000.00000 123 D35 -0.03223 0.05357 0.000001000.00000 124 D36 -0.00975 0.05697 0.000001000.00000 125 D37 0.01770 -0.02163 0.000001000.00000 126 D38 0.01932 -0.03593 0.000001000.00000 127 D39 0.03149 -0.04305 0.000001000.00000 128 D40 0.01703 -0.01053 0.000001000.00000 129 D41 0.01864 -0.02482 0.000001000.00000 130 D42 0.03082 -0.03195 0.000001000.00000 131 D43 0.00680 -0.00778 0.000001000.00000 132 D44 0.00842 -0.02207 0.000001000.00000 133 D45 0.02059 -0.02920 0.000001000.00000 134 D46 0.07810 -0.07162 0.000001000.00000 135 D47 0.04456 -0.03174 0.000001000.00000 136 D48 -0.01842 0.04077 0.000001000.00000 137 D49 0.03761 0.00089 0.000001000.00000 138 D50 0.07696 -0.05521 0.000001000.00000 139 D51 0.04342 -0.01532 0.000001000.00000 140 D52 -0.01956 0.05718 0.000001000.00000 141 D53 0.03647 0.01731 0.000001000.00000 142 D54 0.08116 -0.04193 0.000001000.00000 143 D55 0.04762 -0.00204 0.000001000.00000 144 D56 -0.01536 0.07046 0.000001000.00000 145 D57 0.04067 0.03059 0.000001000.00000 146 D58 -0.02797 -0.01779 0.000001000.00000 147 D59 -0.02083 -0.04049 0.000001000.00000 148 D60 -0.01678 -0.02746 0.000001000.00000 149 D61 -0.08322 0.09780 0.000001000.00000 150 D62 -0.12100 0.10396 0.000001000.00000 151 D63 -0.02299 0.05742 0.000001000.00000 152 D64 -0.06077 0.06357 0.000001000.00000 153 D65 0.01533 -0.01577 0.000001000.00000 154 D66 -0.02244 -0.00961 0.000001000.00000 155 D67 -0.00062 0.07572 0.000001000.00000 156 D68 -0.03840 0.08188 0.000001000.00000 157 D69 -0.02935 0.01592 0.000001000.00000 158 D70 -0.09064 0.03225 0.000001000.00000 159 D71 -0.03955 0.01185 0.000001000.00000 160 D72 -0.02511 -0.01283 0.000001000.00000 161 D73 -0.08640 0.00350 0.000001000.00000 162 D74 -0.03531 -0.01690 0.000001000.00000 163 D75 -0.02252 0.00171 0.000001000.00000 164 D76 -0.08380 0.01804 0.000001000.00000 165 D77 -0.03272 -0.00236 0.000001000.00000 166 D78 -0.01456 0.00399 0.000001000.00000 167 D79 -0.01217 -0.01819 0.000001000.00000 168 D80 -0.04481 -0.02778 0.000001000.00000 169 D81 -0.04243 -0.04996 0.000001000.00000 170 D82 -0.04390 0.01834 0.000001000.00000 171 D83 -0.04151 -0.00384 0.000001000.00000 172 D84 -0.07177 0.00299 0.000001000.00000 173 D85 -0.07956 0.01557 0.000001000.00000 174 D86 -0.01207 0.00662 0.000001000.00000 175 D87 -0.01985 0.01919 0.000001000.00000 176 D88 0.11722 -0.15133 0.000001000.00000 177 D89 0.10943 -0.13876 0.000001000.00000 178 D90 0.01504 -0.00574 0.000001000.00000 179 D91 0.10541 -0.04750 0.000001000.00000 180 D92 0.18151 -0.15269 0.000001000.00000 181 D93 -0.09546 0.04202 0.000001000.00000 182 D94 -0.00509 0.00026 0.000001000.00000 183 D95 0.07102 -0.10493 0.000001000.00000 184 D96 -0.23102 0.19969 0.000001000.00000 185 D97 -0.14065 0.15793 0.000001000.00000 186 D98 -0.06455 0.05274 0.000001000.00000 187 D99 0.00833 0.01133 0.000001000.00000 188 D100 0.16580 -0.16622 0.000001000.00000 189 D101 0.02412 -0.00990 0.000001000.00000 190 D102 0.03007 -0.01973 0.000001000.00000 191 D103 -0.02646 0.00998 0.000001000.00000 192 D104 -0.04235 0.02234 0.000001000.00000 193 D105 0.06814 -0.01387 0.000001000.00000 194 D106 0.01998 -0.00773 0.000001000.00000 195 D107 -0.07603 0.10943 0.000001000.00000 196 D108 0.08811 -0.02922 0.000001000.00000 197 D109 0.03995 -0.02308 0.000001000.00000 198 D110 -0.05607 0.09408 0.000001000.00000 199 D111 -0.08511 0.08861 0.000001000.00000 200 D112 -0.16166 0.10712 0.000001000.00000 201 D113 0.01070 -0.02423 0.000001000.00000 202 D114 -0.06585 -0.00572 0.000001000.00000 203 D115 0.02072 0.02195 0.000001000.00000 204 D116 0.13381 -0.06805 0.000001000.00000 RFO step: Lambda0=3.155617265D-05 Lambda=-2.04327495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04376555 RMS(Int)= 0.00149269 Iteration 2 RMS(Cart)= 0.00165352 RMS(Int)= 0.00063615 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00063614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.01602 0.00000 -0.04206 -0.04199 2.59156 R2 2.65098 -0.00054 0.00000 0.00098 0.00134 2.65232 R3 2.07962 -0.00004 0.00000 0.00132 0.00132 2.08094 R4 2.79171 0.00544 0.00000 0.02591 0.02578 2.81749 R5 4.53538 -0.00208 0.00000 -0.07172 -0.07126 4.46412 R6 2.08203 -0.00080 0.00000 -0.00073 -0.00073 2.08131 R7 4.29324 0.00316 0.00000 0.07205 0.07221 4.36545 R8 2.87285 0.00100 0.00000 0.00328 0.00241 2.87526 R9 2.12943 0.00053 0.00000 -0.00023 -0.00023 2.12921 R10 2.12356 0.00037 0.00000 -0.00080 -0.00080 2.12276 R11 2.85023 -0.00659 0.00000 -0.04986 -0.05096 2.79927 R12 2.12491 -0.00007 0.00000 0.00170 0.00170 2.12661 R13 2.12547 0.00038 0.00000 -0.00261 -0.00287 2.12260 R14 2.61694 0.01130 0.00000 0.03541 0.03567 2.65261 R15 3.76222 0.00283 0.00000 0.11439 0.11345 3.87567 R16 2.08816 0.00061 0.00000 -0.00255 -0.00255 2.08561 R17 4.18731 0.00326 0.00000 0.10665 0.10688 4.29419 R18 2.07976 0.00010 0.00000 -0.00082 -0.00082 2.07893 R19 2.79380 -0.00256 0.00000 0.00189 0.00253 2.79633 R20 2.67431 -0.00444 0.00000 -0.02161 -0.02014 2.65417 R21 2.06985 -0.00554 0.00000 -0.01417 -0.01377 2.05608 R22 2.66687 0.00290 0.00000 0.00521 0.00463 2.67151 R23 2.30558 0.00204 0.00000 0.00020 0.00020 2.30578 R24 2.64761 0.00124 0.00000 0.00125 0.00015 2.64776 R25 2.83494 -0.00137 0.00000 -0.00279 -0.00283 2.83211 R26 2.30473 0.00143 0.00000 0.00079 0.00079 2.30552 R27 2.07014 0.00373 0.00000 -0.00485 -0.00473 2.06541 R28 3.75950 0.00231 0.00000 0.09324 0.09386 3.85336 A1 2.08603 0.00052 0.00000 -0.01465 -0.01498 2.07106 A2 2.10292 -0.00085 0.00000 0.00802 0.00814 2.11107 A3 2.08779 0.00031 0.00000 0.00633 0.00655 2.09434 A4 2.11541 0.00190 0.00000 0.00787 0.00785 2.12326 A5 1.54483 0.00280 0.00000 0.03050 0.03092 1.57575 A6 2.09803 -0.00156 0.00000 0.00490 0.00536 2.10340 A7 2.01016 0.00150 0.00000 0.03102 0.03036 2.04052 A8 1.60430 -0.00129 0.00000 -0.00616 -0.00625 1.59805 A9 2.04495 -0.00048 0.00000 -0.01444 -0.01495 2.03000 A10 1.42167 -0.00103 0.00000 -0.01062 -0.01008 1.41159 A11 1.77432 -0.00075 0.00000 -0.01684 -0.01746 1.75686 A12 1.47442 0.00002 0.00000 -0.01855 -0.01877 1.45565 A13 1.99219 0.00071 0.00000 0.00927 0.00946 2.00165 A14 1.87427 -0.00040 0.00000 0.00105 0.00116 1.87543 A15 1.91881 0.00011 0.00000 -0.00783 -0.00805 1.91076 A16 1.90178 0.00041 0.00000 -0.00416 -0.00433 1.89745 A17 1.91908 -0.00086 0.00000 -0.00105 -0.00099 1.91809 A18 1.85186 0.00001 0.00000 0.00235 0.00237 1.85424 A19 1.99357 -0.00220 0.00000 -0.01447 -0.01443 1.97914 A20 1.90915 0.00071 0.00000 0.00149 0.00151 1.91066 A21 1.88618 0.00115 0.00000 0.01688 0.01698 1.90317 A22 1.86721 0.00059 0.00000 0.00507 0.00508 1.87230 A23 1.93216 0.00024 0.00000 -0.00286 -0.00319 1.92897 A24 1.87192 -0.00042 0.00000 -0.00607 -0.00588 1.86605 A25 2.07245 -0.00046 0.00000 0.01491 0.01518 2.08763 A26 1.68818 0.00156 0.00000 -0.00602 -0.00587 1.68231 A27 2.02153 -0.00079 0.00000 0.00532 0.00506 2.02659 A28 1.38052 0.00148 0.00000 0.01696 0.01658 1.39710 A29 1.75585 -0.00243 0.00000 -0.03103 -0.03090 1.72495 A30 2.05855 0.00179 0.00000 0.00353 0.00248 2.06104 A31 2.26915 -0.00184 0.00000 -0.04410 -0.04410 2.22505 A32 1.74829 -0.00014 0.00000 -0.00688 -0.00711 1.74118 A33 1.51323 -0.00100 0.00000 -0.01254 -0.01263 1.50060 A34 2.06360 -0.00070 0.00000 0.00604 0.00592 2.06952 A35 2.09737 -0.00021 0.00000 -0.00334 -0.00335 2.09402 A36 2.11072 0.00080 0.00000 -0.00472 -0.00465 2.10607 A37 2.10022 -0.00597 0.00000 -0.12334 -0.12401 1.97621 A38 1.81800 0.00071 0.00000 0.01384 0.01278 1.83077 A39 1.22170 0.00277 0.00000 0.06702 0.06765 1.28935 A40 1.87459 0.00256 0.00000 0.00942 0.00760 1.88219 A41 2.11515 -0.00166 0.00000 -0.00043 0.00237 2.11752 A42 2.21361 -0.00027 0.00000 0.00688 0.00501 2.21862 A43 1.90504 -0.00188 0.00000 -0.00743 -0.00636 1.89868 A44 2.36300 -0.00001 0.00000 0.00186 0.00121 2.36421 A45 2.01510 0.00189 0.00000 0.00577 0.00511 2.02021 A46 1.88070 -0.00045 0.00000 -0.00077 -0.00134 1.87936 A47 1.90581 -0.00066 0.00000 0.00300 0.00307 1.90888 A48 2.03373 0.00115 0.00000 -0.00055 -0.00070 2.03302 A49 2.34353 -0.00051 0.00000 -0.00278 -0.00293 2.34059 A50 1.92612 -0.00018 0.00000 -0.00989 -0.01009 1.91603 A51 1.92937 -0.00139 0.00000 -0.03786 -0.03855 1.89082 A52 1.51259 -0.00046 0.00000 0.00501 0.00530 1.51789 A53 1.85008 0.00052 0.00000 0.00115 0.00090 1.85098 A54 2.12393 0.00177 0.00000 0.01581 0.01589 2.13982 A55 2.08681 -0.00091 0.00000 0.01290 0.01226 2.09907 A56 1.72733 0.00066 0.00000 0.01405 0.01345 1.74078 A57 1.44973 -0.00154 0.00000 -0.06741 -0.06700 1.38273 A58 1.11284 -0.00010 0.00000 0.01060 0.00986 1.12270 A59 1.08350 -0.00239 0.00000 -0.04533 -0.04449 1.03901 A60 1.99270 -0.00202 0.00000 -0.03645 -0.03608 1.95661 D1 0.45610 0.00012 0.00000 -0.00833 -0.00826 0.44784 D2 -1.13814 -0.00005 0.00000 -0.01950 -0.01989 -1.15803 D3 -2.92956 -0.00067 0.00000 -0.01847 -0.01868 -2.94824 D4 -1.20758 -0.00054 0.00000 -0.01909 -0.01966 -1.22724 D5 -2.80764 -0.00001 0.00000 -0.01068 -0.01050 -2.81815 D6 1.88130 -0.00018 0.00000 -0.02185 -0.02213 1.85917 D7 0.08988 -0.00080 0.00000 -0.02081 -0.02092 0.06897 D8 1.81186 -0.00067 0.00000 -0.02144 -0.02190 1.78996 D9 0.07494 -0.00007 0.00000 -0.00139 -0.00168 0.07325 D10 3.05573 -0.00079 0.00000 -0.01584 -0.01599 3.03975 D11 -2.94558 0.00015 0.00000 0.00080 0.00040 -2.94518 D12 0.03522 -0.00058 0.00000 -0.01365 -0.01390 0.02132 D13 -0.41903 -0.00192 0.00000 -0.00945 -0.00947 -0.42850 D14 1.69108 -0.00123 0.00000 -0.00810 -0.00810 1.68299 D15 -2.58477 -0.00139 0.00000 -0.00878 -0.00879 -2.59357 D16 1.14169 0.00062 0.00000 0.02271 0.02323 1.16492 D17 -3.03138 0.00131 0.00000 0.02406 0.02460 -3.00678 D18 -1.02405 0.00116 0.00000 0.02338 0.02390 -1.00015 D19 2.95951 -0.00100 0.00000 -0.00210 -0.00205 2.95746 D20 -1.21357 -0.00031 0.00000 -0.00075 -0.00068 -1.21425 D21 0.79376 -0.00046 0.00000 -0.00143 -0.00138 0.79239 D22 1.57629 -0.00057 0.00000 0.02149 0.02113 1.59742 D23 -2.59678 0.00012 0.00000 0.02284 0.02250 -2.57428 D24 -0.58945 -0.00004 0.00000 0.02216 0.02181 -0.56765 D25 -0.99219 0.00137 0.00000 0.04406 0.04156 -0.95064 D26 1.10813 0.00156 0.00000 -0.01036 -0.01091 1.09722 D27 -3.00253 0.00123 0.00000 -0.00297 -0.00234 -3.00488 D28 -3.10713 -0.00060 0.00000 0.03541 0.03284 -3.07430 D29 -1.00681 -0.00042 0.00000 -0.01901 -0.01962 -1.02644 D30 1.16571 -0.00075 0.00000 -0.01162 -0.01106 1.15465 D31 1.11212 0.00033 0.00000 0.05438 0.05212 1.16424 D32 -3.07074 0.00051 0.00000 -0.00004 -0.00034 -3.07109 D33 -0.89822 0.00019 0.00000 0.00734 0.00822 -0.89000 D34 0.15371 0.00148 0.00000 -0.00091 -0.00027 0.15344 D35 -1.95026 -0.00030 0.00000 -0.00798 -0.00759 -1.95785 D36 2.26330 0.00000 0.00000 0.00070 0.00140 2.26470 D37 -0.08976 0.00005 0.00000 0.01419 0.01423 -0.07553 D38 2.00218 -0.00014 0.00000 0.01215 0.01227 2.01445 D39 -2.24842 0.00038 0.00000 0.01511 0.01563 -2.23280 D40 -2.18450 -0.00020 0.00000 0.00975 0.00964 -2.17486 D41 -0.09257 -0.00039 0.00000 0.00771 0.00768 -0.08489 D42 1.94001 0.00013 0.00000 0.01067 0.01104 1.95105 D43 2.07585 0.00004 0.00000 0.00988 0.00980 2.08565 D44 -2.11541 -0.00015 0.00000 0.00784 0.00784 -2.10756 D45 -0.08282 0.00037 0.00000 0.01081 0.01120 -0.07162 D46 0.59723 -0.00146 0.00000 -0.02250 -0.02255 0.57468 D47 -1.25317 0.00057 0.00000 0.01339 0.01330 -1.23987 D48 -3.08139 0.00011 0.00000 0.02310 0.02329 -3.05810 D49 -1.66956 -0.00005 0.00000 0.01613 0.01618 -1.65339 D50 -1.51807 -0.00140 0.00000 -0.01888 -0.01897 -1.53704 D51 2.91471 0.00064 0.00000 0.01702 0.01688 2.93159 D52 1.08650 0.00017 0.00000 0.02672 0.02686 1.11336 D53 2.49832 0.00001 0.00000 0.01976 0.01975 2.51808 D54 2.73095 -0.00137 0.00000 -0.01303 -0.01318 2.71777 D55 0.88055 0.00067 0.00000 0.02287 0.02267 0.90321 D56 -0.94767 0.00020 0.00000 0.03257 0.03265 -0.91501 D57 0.46416 0.00004 0.00000 0.02561 0.02554 0.48970 D58 1.67670 -0.00217 0.00000 -0.04108 -0.04128 1.63542 D59 -0.51861 -0.00036 0.00000 -0.03270 -0.03274 -0.55135 D60 -2.54986 -0.00096 0.00000 -0.03373 -0.03374 -2.58361 D61 -0.60582 -0.00084 0.00000 0.00437 0.00488 -0.60094 D62 2.69785 -0.00001 0.00000 0.01879 0.01915 2.71700 D63 1.20586 -0.00062 0.00000 -0.01683 -0.01639 1.18947 D64 -1.77366 0.00021 0.00000 -0.00242 -0.00211 -1.77577 D65 3.08412 -0.00163 0.00000 -0.04284 -0.04274 3.04138 D66 0.10461 -0.00080 0.00000 -0.02843 -0.02847 0.07614 D67 1.14472 -0.00038 0.00000 0.01248 0.01160 1.15632 D68 -1.83480 0.00045 0.00000 0.02689 0.02587 -1.80892 D69 1.20567 0.00073 0.00000 -0.01591 -0.01577 1.18990 D70 -3.03651 0.00042 0.00000 -0.04349 -0.04283 -3.07934 D71 -0.93519 -0.00097 0.00000 -0.03333 -0.03329 -0.96848 D72 -0.90577 0.00137 0.00000 -0.02203 -0.02265 -0.92843 D73 1.13523 0.00105 0.00000 -0.04962 -0.04972 1.08552 D74 -3.04663 -0.00033 0.00000 -0.03946 -0.04017 -3.08680 D75 -3.02105 0.00029 0.00000 -0.01353 -0.01361 -3.03466 D76 -0.98004 -0.00003 0.00000 -0.04111 -0.04068 -1.02072 D77 1.12128 -0.00141 0.00000 -0.03095 -0.03114 1.09014 D78 2.19083 -0.00034 0.00000 -0.03086 -0.03088 2.15994 D79 -0.27125 -0.00023 0.00000 -0.01397 -0.01414 -0.28539 D80 0.12199 -0.00056 0.00000 -0.05461 -0.05374 0.06825 D81 -2.34009 -0.00044 0.00000 -0.03772 -0.03700 -2.37709 D82 -2.04867 -0.00115 0.00000 -0.02505 -0.02540 -2.07407 D83 1.77244 -0.00104 0.00000 -0.00816 -0.00866 1.76379 D84 2.11569 -0.00048 0.00000 -0.03658 -0.03409 2.08160 D85 -1.01530 -0.00110 0.00000 -0.06184 -0.06011 -1.07541 D86 0.04361 0.00046 0.00000 0.02056 0.02047 0.06408 D87 -3.08738 -0.00016 0.00000 -0.00469 -0.00555 -3.09293 D88 -2.70596 -0.00105 0.00000 -0.01820 -0.01758 -2.72354 D89 0.44623 -0.00168 0.00000 -0.04345 -0.04360 0.40263 D90 -0.12358 0.00293 0.00000 0.03984 0.04043 -0.08315 D91 -2.21316 0.00438 0.00000 0.08982 0.09091 -2.12225 D92 1.60404 0.00306 0.00000 0.04691 0.04765 1.65168 D93 2.12232 -0.00230 0.00000 -0.09378 -0.09443 2.02789 D94 0.03274 -0.00085 0.00000 -0.04380 -0.04394 -0.01120 D95 -2.43324 -0.00217 0.00000 -0.08671 -0.08721 -2.52045 D96 -1.43990 -0.00102 0.00000 -0.05426 -0.05424 -1.49414 D97 2.75371 0.00043 0.00000 -0.00428 -0.00376 2.74995 D98 0.28772 -0.00089 0.00000 -0.04719 -0.04702 0.24070 D99 -1.99095 0.00542 0.00000 0.11145 0.11059 -1.88037 D100 1.62353 0.00303 0.00000 0.06461 0.06430 1.68784 D101 -0.10665 0.00025 0.00000 0.01405 0.01435 -0.09230 D102 3.02670 0.00073 0.00000 0.03369 0.03461 3.06130 D103 0.12726 -0.00078 0.00000 -0.04127 -0.04156 0.08570 D104 -3.00011 0.00001 0.00000 -0.02165 -0.02160 -3.02171 D105 -2.18721 0.00165 0.00000 0.08543 0.08547 -2.10174 D106 -0.09975 0.00099 0.00000 0.05372 0.05398 -0.04578 D107 2.38353 0.00352 0.00000 0.09701 0.09785 2.48139 D108 0.93660 0.00069 0.00000 0.06097 0.06064 0.99725 D109 3.02406 0.00003 0.00000 0.02925 0.02915 3.05321 D110 -0.77584 0.00255 0.00000 0.07255 0.07302 -0.70281 D111 -1.95366 0.00018 0.00000 0.00561 0.00556 -1.94809 D112 -1.29931 -0.00138 0.00000 -0.00933 -0.00947 -1.30878 D113 1.95099 -0.00204 0.00000 -0.03890 -0.03981 1.91118 D114 2.60534 -0.00360 0.00000 -0.05384 -0.05485 2.55049 D115 0.36525 -0.00049 0.00000 0.01508 0.01489 0.38013 D116 -0.30075 0.00016 0.00000 0.00740 0.00716 -0.29359 Item Value Threshold Converged? Maximum Force 0.016024 0.000450 NO RMS Force 0.002111 0.000300 NO Maximum Displacement 0.275709 0.001800 NO RMS Displacement 0.044260 0.001200 NO Predicted change in Energy=-9.219029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449927 -0.722993 0.644608 2 6 0 1.467150 -1.416181 0.040069 3 6 0 2.795515 -0.790092 -0.217619 4 6 0 2.772769 0.727512 -0.324318 5 6 0 1.409229 1.301861 -0.252437 6 6 0 0.434134 0.676591 0.540406 7 6 0 0.671323 -0.755048 -2.083625 8 6 0 -0.752161 -1.093403 -2.304720 9 8 0 -1.474137 0.100796 -2.530961 10 6 0 -0.592840 1.173340 -2.340843 11 6 0 0.787421 0.644641 -2.093003 12 1 0 -0.401838 -1.250692 1.101375 13 1 0 1.417229 -2.512245 -0.055803 14 1 0 3.477264 -1.082730 0.630376 15 1 0 3.243790 -1.232096 -1.147954 16 1 0 3.367610 1.171994 0.521274 17 1 0 3.279999 1.035502 -1.278001 18 1 0 1.332455 2.391914 -0.407208 19 1 0 -0.420281 1.247460 0.933290 20 1 0 1.460612 -1.480600 -2.269120 21 8 0 -1.404895 -2.123451 -2.346457 22 8 0 -1.081623 2.290807 -2.369604 23 1 0 1.657540 1.160633 -2.506799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371393 0.000000 3 C 2.499944 1.490954 0.000000 4 C 2.904888 2.536304 1.521520 0.000000 5 C 2.413500 2.734349 2.509835 1.481312 0.000000 6 C 1.403547 2.386872 2.881299 2.493903 1.403700 7 C 2.737389 2.362311 2.827614 3.115962 2.851075 8 C 3.206362 3.244620 4.127226 4.434281 3.823710 9 O 3.803273 4.190774 4.937121 4.826826 3.866267 10 C 3.687325 4.076509 4.454672 3.948729 2.895900 11 C 3.078772 3.042863 3.099672 2.660210 2.050918 12 H 1.101184 2.155661 3.489264 4.003001 3.410029 13 H 2.151202 1.101380 2.211711 3.522160 3.819179 14 H 3.048669 2.121370 1.126727 2.164423 3.277561 15 H 3.358293 2.145166 1.123317 2.177223 3.253998 16 H 3.481244 3.246838 2.173255 1.125356 2.109680 17 H 3.846822 3.321819 2.166087 1.123233 2.150002 18 H 3.404089 3.836638 3.507371 2.202637 1.103660 19 H 2.173312 3.384556 3.977129 3.470950 2.180829 20 H 3.175730 2.310097 2.543113 3.221765 3.436821 21 O 3.787891 3.800577 4.894205 5.447010 4.902752 22 O 4.529250 5.103383 5.399553 4.635021 3.415369 23 H 3.864938 3.628052 3.215691 2.488886 2.272389 6 7 8 9 10 6 C 0.000000 7 C 2.998565 0.000000 8 C 3.554563 1.479755 0.000000 9 O 3.661466 2.352781 1.413700 0.000000 10 C 3.098877 2.320118 2.272622 1.401134 0.000000 11 C 2.657194 1.404527 2.331509 2.366901 1.498689 12 H 2.174387 3.397288 3.427675 4.021220 4.214414 13 H 3.389781 2.784992 3.431762 4.616751 4.779678 14 H 3.516240 3.917459 5.148100 5.992592 5.521209 15 H 3.793127 2.778604 4.162327 5.093932 4.682824 16 H 2.975075 4.215323 5.485506 5.822896 4.886398 17 H 3.396229 3.265010 4.673832 5.004537 4.018398 18 H 2.155756 3.626408 4.482590 4.199584 2.988416 19 H 1.100124 3.781985 4.009301 3.798221 3.279515 20 H 3.687895 1.088031 2.246676 3.343969 3.356368 21 O 4.422245 2.500458 1.220165 2.232960 3.395334 22 O 3.656688 3.525880 3.400828 2.230751 1.220028 23 H 3.319108 2.195799 3.305779 3.306242 2.256527 11 12 13 14 15 11 C 0.000000 12 H 3.900087 0.000000 13 H 3.809563 2.497915 0.000000 14 H 4.199507 3.911200 2.599634 0.000000 15 H 3.232492 4.283740 2.483526 1.799799 0.000000 16 H 3.710784 4.518259 4.208398 2.260024 2.929385 17 H 2.651404 4.944092 4.189295 2.857923 2.271613 18 H 2.488359 4.307224 4.917463 4.213068 4.163575 19 H 3.313666 2.503868 4.300014 4.551088 4.889293 20 H 2.236259 3.857696 2.442324 3.554189 2.120965 21 O 3.540173 3.695319 3.655495 5.812066 4.882745 22 O 2.505932 5.005199 5.887889 6.415924 5.710732 23 H 1.092969 4.803587 4.422122 4.264498 3.176130 16 17 18 19 20 16 H 0.000000 17 H 1.806571 0.000000 18 H 2.547968 2.528055 0.000000 19 H 3.810980 4.315879 2.485718 0.000000 20 H 4.296416 3.259334 4.298780 4.608199 0.000000 21 O 6.469980 5.750550 5.625148 4.805127 2.937749 22 O 5.422600 4.668097 3.112714 3.526337 4.549347 23 H 3.477599 2.039112 2.455609 4.019837 2.659208 21 22 23 21 O 0.000000 22 O 4.426139 0.000000 23 H 4.493265 2.966332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130192 -0.786458 -1.425072 2 6 0 -1.610471 -1.372490 -0.281998 3 6 0 -2.488731 -0.631175 0.667768 4 6 0 -2.339011 0.882283 0.622472 5 6 0 -1.267729 1.340274 -0.292341 6 6 0 -0.992774 0.609931 -1.459119 7 6 0 0.329225 -0.704692 0.889386 8 6 0 1.583637 -1.150423 0.243285 9 8 0 2.349110 -0.012107 -0.098525 10 6 0 1.578926 1.121624 0.192416 11 6 0 0.304405 0.699270 0.858212 12 1 0 -0.747652 -1.397753 -2.257290 13 1 0 -1.561815 -2.464929 -0.150668 14 1 0 -3.555188 -0.896581 0.419285 15 1 0 -2.307931 -1.002155 1.712529 16 1 0 -3.301834 1.344045 0.267261 17 1 0 -2.157913 1.263962 1.663230 18 1 0 -1.065027 2.425142 -0.298484 19 1 0 -0.520902 1.094864 -2.326558 20 1 0 -0.222007 -1.356289 1.564201 21 8 0 2.084123 -2.228326 -0.033198 22 8 0 2.036225 2.195673 -0.162215 23 1 0 -0.119106 1.298901 1.667941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2719010 0.7836639 0.6055034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4743498810 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.007265 0.006820 -0.003480 Ang= 1.21 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) = -0.444432020545E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001992781 0.000742548 0.003726989 2 6 0.004083320 -0.000386793 -0.001465395 3 6 -0.000736778 -0.003865223 0.001105911 4 6 0.005829800 -0.004871521 -0.000279044 5 6 -0.018104043 0.001556828 0.022668828 6 6 0.007233743 0.010170243 -0.008225274 7 6 0.004163769 0.002071092 -0.003069706 8 6 0.000166722 -0.001664479 0.003719178 9 8 -0.000799712 -0.001290860 0.002573512 10 6 0.001119963 0.004515502 0.006933643 11 6 -0.004649396 -0.012931116 -0.015562103 12 1 -0.000473760 0.000437142 -0.000429956 13 1 0.000534725 -0.000111691 -0.000696307 14 1 -0.000526701 -0.000669549 0.000089804 15 1 0.000584034 0.000102208 0.000068094 16 1 0.001032051 -0.000330681 0.000077748 17 1 0.001518307 0.001305328 0.001130157 18 1 0.000104397 0.000489033 -0.002170618 19 1 0.000121212 0.000259017 -0.000614597 20 1 -0.000535977 -0.001710153 -0.003435577 21 8 0.000349498 -0.000380073 -0.000816097 22 8 0.000484603 0.001208612 -0.002656094 23 1 0.000493005 0.005354583 -0.002673097 ------------------------------------------------------------------- Cartesian Forces: Max 0.022668828 RMS 0.005124275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012954239 RMS 0.001613902 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 --- -0.03433 -0.00087 0.00186 0.00285 0.00612 Eigenvalues --- 0.00751 0.00833 0.01035 0.01114 0.01403 Eigenvalues --- 0.01473 0.01586 0.01811 0.01905 0.02093 Eigenvalues --- 0.02235 0.02455 0.02640 0.02923 0.03141 Eigenvalues --- 0.03275 0.03303 0.03438 0.03658 0.03940 Eigenvalues --- 0.04016 0.04326 0.05024 0.05042 0.06758 Eigenvalues --- 0.07253 0.07844 0.08209 0.09686 0.09874 Eigenvalues --- 0.10136 0.12286 0.13547 0.15034 0.18188 Eigenvalues --- 0.19172 0.25031 0.25875 0.26314 0.28909 Eigenvalues --- 0.30836 0.31234 0.31993 0.32304 0.32572 Eigenvalues --- 0.33142 0.34639 0.35388 0.35607 0.35727 Eigenvalues --- 0.37259 0.37751 0.39119 0.42385 0.52253 Eigenvalues --- 0.63415 1.16266 1.170671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R5 A58 D107 D88 1 0.46348 0.40874 0.16420 0.16045 -0.15394 D96 D89 A57 D95 R17 1 0.15327 -0.15166 0.14944 -0.14792 0.14729 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05274 -0.01331 0.00684 -0.03433 2 R2 -0.02624 0.05576 -0.00970 -0.00087 3 R3 -0.00305 0.00117 0.00359 0.00186 4 R4 0.01290 -0.02537 -0.00062 0.00285 5 R5 -0.38411 0.40874 -0.00090 0.00612 6 R6 0.00677 -0.00395 0.00208 0.00751 7 R7 0.02518 0.13948 -0.00327 0.00833 8 R8 -0.01412 -0.01173 0.00023 0.01035 9 R9 -0.00301 0.00171 -0.00023 0.01114 10 R10 -0.00165 -0.00072 0.00049 0.01403 11 R11 0.00362 0.00126 0.00127 0.01473 12 R12 -0.00246 0.00498 -0.00052 0.01586 13 R13 -0.00554 0.01334 -0.00014 0.01811 14 R14 0.03802 -0.07074 0.00006 0.01905 15 R15 -0.28096 0.46348 0.00068 0.02093 16 R16 0.00586 -0.01003 0.00033 0.02235 17 R17 0.04094 0.14729 -0.00007 0.02455 18 R18 -0.00261 0.00312 0.00021 0.02640 19 R19 0.01917 0.01059 -0.00005 0.02923 20 R20 0.09350 -0.05936 -0.00031 0.03141 21 R21 0.00176 -0.03893 0.00014 0.03275 22 R22 -0.02092 -0.01076 -0.00002 0.03303 23 R23 -0.00016 -0.00115 -0.00013 0.03438 24 R24 -0.01640 -0.00674 -0.00015 0.03658 25 R25 0.00930 0.00495 -0.00056 0.03940 26 R26 -0.00011 -0.00066 -0.00022 0.04016 27 R27 0.01488 -0.08266 -0.00079 0.04326 28 R28 0.25522 0.08943 0.00096 0.05024 29 A1 -0.01574 0.00503 0.00017 0.05042 30 A2 -0.00453 0.01077 -0.00105 0.06758 31 A3 0.02370 -0.01713 0.00128 0.07253 32 A4 -0.02363 0.02630 0.00026 0.07844 33 A5 0.03765 -0.02540 -0.00078 0.08209 34 A6 -0.00985 0.01170 0.00101 0.09686 35 A7 0.06312 -0.07077 0.00186 0.09874 36 A8 0.07262 -0.03354 -0.00091 0.10136 37 A9 -0.00356 -0.01388 0.00058 0.12286 38 A10 0.05547 0.00089 -0.00090 0.13547 39 A11 0.03908 -0.03723 0.00268 0.15034 40 A12 0.02834 -0.03039 0.00611 0.18188 41 A13 -0.01610 0.01242 -0.00413 0.19172 42 A14 0.00603 -0.00205 0.00333 0.25031 43 A15 -0.00111 -0.00554 0.00052 0.25875 44 A16 0.00371 -0.02118 0.00041 0.26314 45 A17 0.00359 0.01313 -0.00414 0.28909 46 A18 0.00559 0.00195 0.00231 0.30836 47 A19 -0.00210 0.00333 -0.00442 0.31234 48 A20 0.00104 -0.01190 -0.00261 0.31993 49 A21 0.01314 0.02391 -0.00035 0.32304 50 A22 0.00299 -0.00728 0.00518 0.32572 51 A23 -0.01866 0.00037 -0.00313 0.33142 52 A24 0.00382 -0.01015 0.00632 0.34639 53 A25 -0.02325 0.04863 0.00427 0.35388 54 A26 0.05653 -0.03951 -0.00331 0.35607 55 A27 -0.01489 0.00660 -0.00202 0.35727 56 A28 0.06352 -0.00818 -0.00052 0.37259 57 A29 0.01286 -0.03774 -0.00171 0.37751 58 A30 -0.01339 0.00843 -0.00968 0.39119 59 A31 0.01683 -0.08046 -0.00214 0.42385 60 A32 0.03690 -0.05323 0.00040 0.52253 61 A33 0.02060 -0.03670 0.00332 0.63415 62 A34 -0.01524 -0.00253 0.00084 1.16266 63 A35 0.02381 -0.01368 0.00110 1.17067 64 A36 -0.00222 0.01486 0.000001000.00000 65 A37 -0.06540 -0.00117 0.000001000.00000 66 A38 0.01491 -0.02729 0.000001000.00000 67 A39 0.18190 -0.10781 0.000001000.00000 68 A40 -0.03039 -0.00145 0.000001000.00000 69 A41 0.00522 0.00196 0.000001000.00000 70 A42 -0.02973 0.05875 0.000001000.00000 71 A43 0.02516 0.01049 0.000001000.00000 72 A44 -0.01697 -0.00843 0.000001000.00000 73 A45 -0.00825 -0.00204 0.000001000.00000 74 A46 0.00400 -0.02153 0.000001000.00000 75 A47 0.02002 0.00901 0.000001000.00000 76 A48 -0.00860 -0.00322 0.000001000.00000 77 A49 -0.01061 -0.00648 0.000001000.00000 78 A50 0.00016 -0.01692 0.000001000.00000 79 A51 -0.05947 0.01265 0.000001000.00000 80 A52 0.15091 -0.12002 0.000001000.00000 81 A53 -0.01635 0.00384 0.000001000.00000 82 A54 -0.05041 0.05941 0.000001000.00000 83 A55 0.00133 0.02347 0.000001000.00000 84 A56 -0.01790 0.00660 0.000001000.00000 85 A57 -0.20609 0.14944 0.000001000.00000 86 A58 -0.15402 0.16420 0.000001000.00000 87 A59 -0.04429 -0.03132 0.000001000.00000 88 A60 -0.15734 0.11085 0.000001000.00000 89 D1 0.12426 -0.09860 0.000001000.00000 90 D2 0.01633 -0.04421 0.000001000.00000 91 D3 -0.05078 0.01307 0.000001000.00000 92 D4 0.02282 -0.06725 0.000001000.00000 93 D5 0.15751 -0.11213 0.000001000.00000 94 D6 0.04958 -0.05775 0.000001000.00000 95 D7 -0.01753 -0.00047 0.000001000.00000 96 D8 0.05607 -0.08079 0.000001000.00000 97 D9 -0.01629 -0.01255 0.000001000.00000 98 D10 0.02399 -0.01961 0.000001000.00000 99 D11 -0.04718 -0.00117 0.000001000.00000 100 D12 -0.00689 -0.00823 0.000001000.00000 101 D13 -0.12114 0.11001 0.000001000.00000 102 D14 -0.12239 0.08950 0.000001000.00000 103 D15 -0.11315 0.08786 0.000001000.00000 104 D16 -0.03303 0.06053 0.000001000.00000 105 D17 -0.03428 0.04003 0.000001000.00000 106 D18 -0.02504 0.03838 0.000001000.00000 107 D19 0.04766 -0.00047 0.000001000.00000 108 D20 0.04641 -0.02097 0.000001000.00000 109 D21 0.05566 -0.02261 0.000001000.00000 110 D22 -0.01578 0.03019 0.000001000.00000 111 D23 -0.01703 0.00969 0.000001000.00000 112 D24 -0.00779 0.00804 0.000001000.00000 113 D25 0.04903 0.02832 0.000001000.00000 114 D26 -0.01248 0.00902 0.000001000.00000 115 D27 -0.02386 0.06195 0.000001000.00000 116 D28 0.06971 0.00365 0.000001000.00000 117 D29 0.00820 -0.01565 0.000001000.00000 118 D30 -0.00318 0.03729 0.000001000.00000 119 D31 0.05202 0.03019 0.000001000.00000 120 D32 -0.00949 0.01089 0.000001000.00000 121 D33 -0.02087 0.06382 0.000001000.00000 122 D34 -0.02189 0.06411 0.000001000.00000 123 D35 -0.03015 0.04232 0.000001000.00000 124 D36 -0.00754 0.04948 0.000001000.00000 125 D37 0.01444 -0.01125 0.000001000.00000 126 D38 0.01760 -0.02666 0.000001000.00000 127 D39 0.03025 -0.03196 0.000001000.00000 128 D40 0.01463 -0.00135 0.000001000.00000 129 D41 0.01780 -0.01677 0.000001000.00000 130 D42 0.03045 -0.02207 0.000001000.00000 131 D43 0.00385 0.00107 0.000001000.00000 132 D44 0.00702 -0.01434 0.000001000.00000 133 D45 0.01966 -0.01965 0.000001000.00000 134 D46 0.08765 -0.07900 0.000001000.00000 135 D47 0.04378 -0.02277 0.000001000.00000 136 D48 -0.02488 0.05738 0.000001000.00000 137 D49 0.03600 0.00939 0.000001000.00000 138 D50 0.08558 -0.06111 0.000001000.00000 139 D51 0.04170 -0.00487 0.000001000.00000 140 D52 -0.02695 0.07528 0.000001000.00000 141 D53 0.03393 0.02729 0.000001000.00000 142 D54 0.08923 -0.04504 0.000001000.00000 143 D55 0.04535 0.01119 0.000001000.00000 144 D56 -0.02330 0.09135 0.000001000.00000 145 D57 0.03758 0.04335 0.000001000.00000 146 D58 -0.01971 -0.03537 0.000001000.00000 147 D59 -0.01345 -0.05665 0.000001000.00000 148 D60 -0.00938 -0.04240 0.000001000.00000 149 D61 -0.08980 0.10410 0.000001000.00000 150 D62 -0.13307 0.11418 0.000001000.00000 151 D63 -0.02151 0.04789 0.000001000.00000 152 D64 -0.06477 0.05798 0.000001000.00000 153 D65 0.02540 -0.03474 0.000001000.00000 154 D66 -0.01786 -0.02466 0.000001000.00000 155 D67 -0.00599 0.07720 0.000001000.00000 156 D68 -0.04925 0.08728 0.000001000.00000 157 D69 -0.02812 0.00474 0.000001000.00000 158 D70 -0.08053 0.00725 0.000001000.00000 159 D71 -0.03374 -0.00865 0.000001000.00000 160 D72 -0.02106 -0.02726 0.000001000.00000 161 D73 -0.07348 -0.02476 0.000001000.00000 162 D74 -0.02669 -0.04065 0.000001000.00000 163 D75 -0.02116 -0.01006 0.000001000.00000 164 D76 -0.07357 -0.00755 0.000001000.00000 165 D77 -0.02678 -0.02345 0.000001000.00000 166 D78 -0.00856 -0.01766 0.000001000.00000 167 D79 -0.01018 -0.02426 0.000001000.00000 168 D80 -0.03251 -0.05448 0.000001000.00000 169 D81 -0.03413 -0.06109 0.000001000.00000 170 D82 -0.03952 -0.00089 0.000001000.00000 171 D83 -0.04114 -0.00749 0.000001000.00000 172 D84 -0.05592 -0.02151 0.000001000.00000 173 D85 -0.06079 -0.01923 0.000001000.00000 174 D86 -0.01824 0.01350 0.000001000.00000 175 D87 -0.02311 0.01578 0.000001000.00000 176 D88 0.13224 -0.15394 0.000001000.00000 177 D89 0.12737 -0.15166 0.000001000.00000 178 D90 0.00978 0.00605 0.000001000.00000 179 D91 0.08862 -0.00241 0.000001000.00000 180 D92 0.17887 -0.13123 0.000001000.00000 181 D93 -0.07372 -0.01064 0.000001000.00000 182 D94 0.00512 -0.01910 0.000001000.00000 183 D95 0.09537 -0.14792 0.000001000.00000 184 D96 -0.22631 0.15327 0.000001000.00000 185 D97 -0.14747 0.14481 0.000001000.00000 186 D98 -0.05721 0.01599 0.000001000.00000 187 D99 -0.02195 0.06051 0.000001000.00000 188 D100 0.15736 -0.12502 0.000001000.00000 189 D101 0.02341 0.00023 0.000001000.00000 190 D102 0.02736 -0.00145 0.000001000.00000 191 D103 -0.02094 -0.01222 0.000001000.00000 192 D104 -0.04089 0.00501 0.000001000.00000 193 D105 0.04843 0.03064 0.000001000.00000 194 D106 0.01027 0.01926 0.000001000.00000 195 D107 -0.09992 0.16045 0.000001000.00000 196 D108 0.07356 0.00935 0.000001000.00000 197 D109 0.03540 -0.00202 0.000001000.00000 198 D110 -0.07480 0.13916 0.000001000.00000 199 D111 -0.09094 0.08873 0.000001000.00000 200 D112 -0.15927 0.10264 0.000001000.00000 201 D113 0.02137 -0.05375 0.000001000.00000 202 D114 -0.04696 -0.03985 0.000001000.00000 203 D115 0.01865 0.03059 0.000001000.00000 204 D116 0.13032 -0.06206 0.000001000.00000 RFO step: Lambda0=1.310951583D-03 Lambda=-1.17624940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.04335305 RMS(Int)= 0.00118469 Iteration 2 RMS(Cart)= 0.00132348 RMS(Int)= 0.00058782 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00058781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59156 0.00548 0.00000 0.01594 0.01603 2.60759 R2 2.65232 0.00347 0.00000 -0.00670 -0.00680 2.64552 R3 2.08094 -0.00002 0.00000 -0.00083 -0.00083 2.08010 R4 2.81749 -0.00286 0.00000 -0.00798 -0.00819 2.80930 R5 4.46412 0.00043 0.00000 -0.15513 -0.15608 4.30804 R6 2.08131 0.00015 0.00000 0.00109 0.00109 2.08239 R7 4.36545 0.00203 0.00000 0.04795 0.04831 4.41376 R8 2.87526 0.00140 0.00000 0.00236 0.00190 2.87715 R9 2.12921 -0.00008 0.00000 -0.00046 -0.00046 2.12874 R10 2.12276 0.00014 0.00000 -0.00023 -0.00023 2.12253 R11 2.79927 0.00821 0.00000 0.03400 0.03359 2.83286 R12 2.12661 0.00047 0.00000 -0.00068 -0.00068 2.12594 R13 2.12260 0.00097 0.00000 -0.00422 -0.00440 2.11821 R14 2.65261 -0.01295 0.00000 -0.03213 -0.03229 2.62032 R15 3.87567 0.00450 0.00000 0.02358 0.02378 3.89946 R16 2.08561 0.00078 0.00000 0.00024 0.00024 2.08586 R17 4.29419 0.00548 0.00000 0.09498 0.09500 4.38920 R18 2.07893 -0.00018 0.00000 0.00065 0.00065 2.07959 R19 2.79633 -0.00064 0.00000 0.00748 0.00763 2.80396 R20 2.65417 -0.00101 0.00000 0.00633 0.00759 2.66176 R21 2.05608 0.00086 0.00000 0.01183 0.01284 2.06892 R22 2.67151 0.00101 0.00000 -0.00378 -0.00431 2.66719 R23 2.30578 0.00016 0.00000 0.00007 0.00007 2.30585 R24 2.64776 0.00206 0.00000 0.00635 0.00583 2.65359 R25 2.83211 -0.00082 0.00000 -0.00577 -0.00554 2.82657 R26 2.30552 0.00098 0.00000 0.00004 0.00004 2.30556 R27 2.06541 0.00233 0.00000 0.01132 0.01171 2.07713 R28 3.85336 0.00330 0.00000 0.07558 0.07583 3.92919 A1 2.07106 -0.00010 0.00000 0.00404 0.00406 2.07511 A2 2.11107 0.00051 0.00000 -0.00235 -0.00236 2.10870 A3 2.09434 -0.00047 0.00000 -0.00270 -0.00276 2.09158 A4 2.12326 -0.00034 0.00000 -0.00716 -0.00768 2.11558 A5 1.57575 -0.00106 0.00000 0.03031 0.03115 1.60690 A6 2.10340 0.00117 0.00000 -0.00393 -0.00400 2.09939 A7 2.04052 -0.00094 0.00000 0.04207 0.04095 2.08147 A8 1.59805 0.00170 0.00000 0.01928 0.01903 1.61708 A9 2.03000 -0.00085 0.00000 0.00250 0.00241 2.03241 A10 1.41159 0.00146 0.00000 0.00831 0.00903 1.42062 A11 1.75686 -0.00055 0.00000 -0.01614 -0.01661 1.74025 A12 1.45565 -0.00072 0.00000 -0.01598 -0.01548 1.44017 A13 2.00165 -0.00127 0.00000 -0.01221 -0.01230 1.98935 A14 1.87543 0.00051 0.00000 -0.00022 -0.00008 1.87535 A15 1.91076 0.00004 0.00000 0.00709 0.00701 1.91777 A16 1.89745 0.00034 0.00000 0.00850 0.00845 1.90590 A17 1.91809 0.00074 0.00000 -0.00159 -0.00147 1.91662 A18 1.85424 -0.00029 0.00000 -0.00072 -0.00075 1.85349 A19 1.97914 0.00041 0.00000 0.00444 0.00458 1.98372 A20 1.91066 0.00002 0.00000 0.00100 0.00097 1.91163 A21 1.90317 0.00004 0.00000 0.00310 0.00306 1.90623 A22 1.87230 -0.00006 0.00000 -0.00054 -0.00064 1.87166 A23 1.92897 -0.00050 0.00000 -0.00760 -0.00773 1.92124 A24 1.86605 0.00007 0.00000 -0.00070 -0.00056 1.86549 A25 2.08763 0.00071 0.00000 -0.00559 -0.00569 2.08194 A26 1.68231 -0.00176 0.00000 -0.02193 -0.02207 1.66024 A27 2.02659 0.00034 0.00000 -0.00358 -0.00370 2.02289 A28 1.39710 -0.00130 0.00000 -0.00040 -0.00049 1.39661 A29 1.72495 0.00060 0.00000 0.00033 0.00066 1.72560 A30 2.06104 -0.00055 0.00000 0.01835 0.01836 2.07940 A31 2.22505 0.00056 0.00000 -0.00680 -0.00678 2.21827 A32 1.74118 0.00012 0.00000 0.00212 0.00171 1.74289 A33 1.50060 -0.00017 0.00000 -0.01396 -0.01382 1.48678 A34 2.06952 0.00076 0.00000 -0.00074 -0.00099 2.06853 A35 2.09402 0.00013 0.00000 -0.00023 -0.00009 2.09392 A36 2.10607 -0.00088 0.00000 0.00117 0.00128 2.10736 A37 1.97621 -0.00151 0.00000 -0.08471 -0.08604 1.89018 A38 1.83077 -0.00015 0.00000 0.01394 0.01358 1.84435 A39 1.28935 0.00074 0.00000 0.09113 0.09192 1.38127 A40 1.88219 -0.00016 0.00000 -0.00918 -0.00946 1.87273 A41 2.11752 -0.00074 0.00000 0.00375 0.00661 2.12412 A42 2.21862 0.00130 0.00000 -0.00503 -0.00811 2.21050 A43 1.89868 -0.00039 0.00000 0.00258 0.00290 1.90158 A44 2.36421 -0.00020 0.00000 -0.00438 -0.00454 2.35967 A45 2.02021 0.00059 0.00000 0.00175 0.00157 2.02178 A46 1.87936 0.00054 0.00000 0.00552 0.00519 1.88455 A47 1.90888 -0.00188 0.00000 -0.00625 -0.00581 1.90308 A48 2.03302 0.00137 0.00000 0.00004 -0.00022 2.03280 A49 2.34059 0.00051 0.00000 0.00667 0.00641 2.34700 A50 1.91603 0.00037 0.00000 -0.00474 -0.00502 1.91101 A51 1.89082 -0.00340 0.00000 -0.07659 -0.07704 1.81379 A52 1.51789 0.00028 0.00000 0.03728 0.03716 1.55504 A53 1.85098 0.00191 0.00000 0.01043 0.00971 1.86070 A54 2.13982 -0.00022 0.00000 0.01088 0.01048 2.15029 A55 2.09907 -0.00015 0.00000 0.00401 0.00431 2.10338 A56 1.74078 0.00073 0.00000 0.01494 0.01459 1.75537 A57 1.38273 -0.00082 0.00000 -0.10185 -0.10079 1.28194 A58 1.12270 -0.00021 0.00000 -0.02925 -0.02905 1.09365 A59 1.03901 0.00077 0.00000 -0.01990 -0.01967 1.01933 A60 1.95661 -0.00033 0.00000 -0.05837 -0.05796 1.89866 D1 0.44784 0.00107 0.00000 0.04349 0.04363 0.49147 D2 -1.15803 -0.00027 0.00000 0.00232 0.00261 -1.15542 D3 -2.94824 0.00085 0.00000 0.00337 0.00378 -2.94446 D4 -1.22724 -0.00002 0.00000 0.00842 0.00849 -1.21875 D5 -2.81815 0.00043 0.00000 0.03404 0.03403 -2.78412 D6 1.85917 -0.00091 0.00000 -0.00713 -0.00699 1.85218 D7 0.06897 0.00022 0.00000 -0.00607 -0.00583 0.06314 D8 1.78996 -0.00065 0.00000 -0.00102 -0.00111 1.78885 D9 0.07325 -0.00045 0.00000 -0.01778 -0.01778 0.05547 D10 3.03975 -0.00051 0.00000 -0.01632 -0.01636 3.02339 D11 -2.94518 0.00011 0.00000 -0.00845 -0.00830 -2.95347 D12 0.02132 0.00005 0.00000 -0.00699 -0.00687 0.01445 D13 -0.42850 0.00055 0.00000 -0.03439 -0.03415 -0.46265 D14 1.68299 0.00053 0.00000 -0.03156 -0.03135 1.65164 D15 -2.59357 0.00048 0.00000 -0.02890 -0.02867 -2.62224 D16 1.16492 0.00034 0.00000 0.01285 0.01360 1.17852 D17 -3.00678 0.00032 0.00000 0.01568 0.01640 -2.99038 D18 -1.00015 0.00027 0.00000 0.01834 0.01908 -0.98107 D19 2.95746 0.00048 0.00000 0.00495 0.00507 2.96252 D20 -1.21425 0.00046 0.00000 0.00778 0.00787 -1.20638 D21 0.79239 0.00040 0.00000 0.01044 0.01055 0.80293 D22 1.59742 0.00029 0.00000 0.01948 0.01860 1.61602 D23 -2.57428 0.00027 0.00000 0.02230 0.02140 -2.55288 D24 -0.56765 0.00021 0.00000 0.02496 0.02408 -0.54357 D25 -0.95064 -0.00086 0.00000 0.02506 0.02386 -0.92678 D26 1.09722 -0.00193 0.00000 -0.02152 -0.02186 1.07537 D27 -3.00488 -0.00046 0.00000 -0.01796 -0.01649 -3.02137 D28 -3.07430 -0.00052 0.00000 0.03073 0.02893 -3.04537 D29 -1.02644 -0.00159 0.00000 -0.01585 -0.01678 -1.04322 D30 1.15465 -0.00012 0.00000 -0.01229 -0.01141 1.14323 D31 1.16424 0.00004 0.00000 0.02587 0.02448 1.18872 D32 -3.07109 -0.00104 0.00000 -0.02071 -0.02123 -3.09232 D33 -0.89000 0.00044 0.00000 -0.01715 -0.01587 -0.90587 D34 0.15344 -0.00059 0.00000 -0.01691 -0.01562 0.13782 D35 -1.95785 -0.00082 0.00000 -0.01789 -0.01731 -1.97516 D36 2.26470 0.00020 0.00000 -0.02257 -0.02155 2.24315 D37 -0.07553 0.00069 0.00000 0.01514 0.01520 -0.06033 D38 2.01445 0.00090 0.00000 0.01806 0.01809 2.03253 D39 -2.23280 0.00101 0.00000 0.01955 0.01971 -2.21309 D40 -2.17486 0.00063 0.00000 0.01728 0.01733 -2.15754 D41 -0.08489 0.00084 0.00000 0.02020 0.02021 -0.06468 D42 1.95105 0.00095 0.00000 0.02169 0.02183 1.97289 D43 2.08565 0.00038 0.00000 0.01421 0.01424 2.09988 D44 -2.10756 0.00059 0.00000 0.01713 0.01713 -2.09044 D45 -0.07162 0.00070 0.00000 0.01862 0.01875 -0.05288 D46 0.57468 0.00028 0.00000 0.00558 0.00572 0.58041 D47 -1.23987 0.00047 0.00000 0.02008 0.01967 -1.22020 D48 -3.05810 0.00119 0.00000 0.03023 0.03020 -3.02790 D49 -1.65339 0.00022 0.00000 0.01498 0.01511 -1.63827 D50 -1.53704 0.00004 0.00000 0.00194 0.00208 -1.53496 D51 2.93159 0.00023 0.00000 0.01643 0.01602 2.94761 D52 1.11336 0.00095 0.00000 0.02658 0.02656 1.13992 D53 2.51808 -0.00002 0.00000 0.01134 0.01147 2.52955 D54 2.71777 0.00025 0.00000 0.00711 0.00717 2.72495 D55 0.90321 0.00044 0.00000 0.02161 0.02112 0.92434 D56 -0.91501 0.00116 0.00000 0.03176 0.03166 -0.88336 D57 0.48970 0.00019 0.00000 0.01651 0.01657 0.50627 D58 1.63542 -0.00022 0.00000 -0.01953 -0.01968 1.61574 D59 -0.55135 -0.00042 0.00000 -0.02213 -0.02231 -0.57366 D60 -2.58361 -0.00013 0.00000 -0.01709 -0.01721 -2.60082 D61 -0.60094 0.00099 0.00000 -0.00044 -0.00046 -0.60140 D62 2.71700 0.00095 0.00000 -0.00177 -0.00175 2.71525 D63 1.18947 -0.00052 0.00000 -0.02782 -0.02770 1.16177 D64 -1.77577 -0.00056 0.00000 -0.02915 -0.02900 -1.80477 D65 3.04138 -0.00020 0.00000 -0.01933 -0.01936 3.02202 D66 0.07614 -0.00024 0.00000 -0.02066 -0.02065 0.05549 D67 1.15632 0.00014 0.00000 -0.01089 -0.01100 1.14532 D68 -1.80892 0.00010 0.00000 -0.01222 -0.01229 -1.82121 D69 1.18990 -0.00074 0.00000 -0.01244 -0.01265 1.17725 D70 -3.07934 -0.00016 0.00000 -0.04510 -0.04411 -3.12345 D71 -0.96848 -0.00068 0.00000 -0.03811 -0.03816 -1.00663 D72 -0.92843 -0.00118 0.00000 -0.00123 -0.00156 -0.92999 D73 1.08552 -0.00060 0.00000 -0.03390 -0.03301 1.05250 D74 -3.08680 -0.00112 0.00000 -0.02691 -0.02707 -3.11387 D75 -3.03466 -0.00081 0.00000 -0.02126 -0.02161 -3.05628 D76 -1.02072 -0.00023 0.00000 -0.05392 -0.05307 -1.07379 D77 1.09014 -0.00075 0.00000 -0.04694 -0.04712 1.04302 D78 2.15994 -0.00134 0.00000 -0.04299 -0.04311 2.11683 D79 -0.28539 0.00009 0.00000 -0.00702 -0.00702 -0.29241 D80 0.06825 -0.00137 0.00000 -0.03390 -0.03390 0.03434 D81 -2.37709 0.00005 0.00000 0.00207 0.00219 -2.37489 D82 -2.07407 -0.00073 0.00000 -0.04333 -0.04355 -2.11762 D83 1.76379 0.00070 0.00000 -0.00737 -0.00746 1.75633 D84 2.08160 -0.00097 0.00000 -0.04866 -0.04675 2.03485 D85 -1.07541 -0.00079 0.00000 -0.05337 -0.05195 -1.12737 D86 0.06408 0.00016 0.00000 -0.01231 -0.01267 0.05142 D87 -3.09293 0.00034 0.00000 -0.01701 -0.01787 -3.11080 D88 -2.72354 -0.00120 0.00000 0.01636 0.01704 -2.70650 D89 0.40263 -0.00102 0.00000 0.01165 0.01183 0.41446 D90 -0.08315 -0.00122 0.00000 0.00142 0.00214 -0.08102 D91 -2.12225 0.00155 0.00000 0.08819 0.08934 -2.03291 D92 1.65168 -0.00070 0.00000 0.05078 0.05140 1.70308 D93 2.02789 -0.00313 0.00000 -0.09441 -0.09479 1.93311 D94 -0.01120 -0.00037 0.00000 -0.00764 -0.00759 -0.01879 D95 -2.52045 -0.00262 0.00000 -0.04506 -0.04552 -2.56598 D96 -1.49414 -0.00223 0.00000 -0.12300 -0.12255 -1.61669 D97 2.74995 0.00054 0.00000 -0.03623 -0.03535 2.71460 D98 0.24070 -0.00171 0.00000 -0.07364 -0.07329 0.16741 D99 -1.88037 0.00129 0.00000 0.05019 0.04936 -1.83101 D100 1.68784 0.00008 0.00000 0.08507 0.08446 1.77230 D101 -0.09230 0.00010 0.00000 0.02801 0.02854 -0.06376 D102 3.06130 -0.00003 0.00000 0.03174 0.03268 3.09398 D103 0.08570 -0.00040 0.00000 -0.03337 -0.03371 0.05199 D104 -3.02171 -0.00047 0.00000 -0.04480 -0.04508 -3.06680 D105 -2.10174 0.00076 0.00000 0.06418 0.06363 -2.03811 D106 -0.04578 0.00049 0.00000 0.02584 0.02596 -0.01982 D107 2.48139 0.00262 0.00000 0.06512 0.06528 2.54667 D108 0.99725 0.00085 0.00000 0.07816 0.07763 1.07488 D109 3.05321 0.00059 0.00000 0.03982 0.03995 3.09316 D110 -0.70281 0.00272 0.00000 0.07910 0.07928 -0.62353 D111 -1.94809 -0.00059 0.00000 -0.02129 -0.02175 -1.96984 D112 -1.30878 0.00092 0.00000 -0.01563 -0.01562 -1.32440 D113 1.91118 -0.00382 0.00000 -0.06645 -0.06695 1.84423 D114 2.55049 -0.00232 0.00000 -0.06079 -0.06082 2.48966 D115 0.38013 0.00083 0.00000 0.01621 0.01642 0.39655 D116 -0.29359 -0.00035 0.00000 0.01201 0.01198 -0.28161 Item Value Threshold Converged? Maximum Force 0.012954 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.282212 0.001800 NO RMS Displacement 0.043862 0.001200 NO Predicted change in Energy=-5.123770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421046 -0.700524 0.593618 2 6 0 1.435764 -1.401549 -0.025226 3 6 0 2.778513 -0.796285 -0.227018 4 6 0 2.765762 0.723862 -0.311092 5 6 0 1.390469 1.317859 -0.256381 6 6 0 0.413169 0.696681 0.506322 7 6 0 0.722375 -0.768298 -2.095777 8 6 0 -0.715975 -1.111539 -2.218126 9 8 0 -1.458690 0.077470 -2.381620 10 6 0 -0.570080 1.160391 -2.284198 11 6 0 0.821201 0.636579 -2.119130 12 1 0 -0.437007 -1.226253 1.039701 13 1 0 1.369685 -2.496262 -0.132653 14 1 0 3.425792 -1.114032 0.638447 15 1 0 3.255884 -1.224602 -1.149098 16 1 0 3.348771 1.153025 0.550034 17 1 0 3.286961 1.045870 -1.249759 18 1 0 1.328404 2.406728 -0.426270 19 1 0 -0.443648 1.267040 0.895665 20 1 0 1.508854 -1.483260 -2.358314 21 8 0 -1.361335 -2.147077 -2.226169 22 8 0 -1.064752 2.274979 -2.323058 23 1 0 1.675027 1.172717 -2.556972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379875 0.000000 3 C 2.498051 1.486620 0.000000 4 C 2.888783 2.523487 1.522523 0.000000 5 C 2.395025 2.729590 2.529256 1.499086 0.000000 6 C 1.399951 2.393911 2.891641 2.490703 1.386612 7 C 2.707072 2.279717 2.778623 3.096300 2.860381 8 C 3.060662 3.085918 4.034270 4.373553 3.766632 9 O 3.604265 4.014716 4.833181 4.748779 3.764693 10 C 3.567514 3.961047 4.390175 3.900198 2.824993 11 C 3.050732 2.985981 3.076403 2.656679 2.063503 12 H 1.100744 2.161497 3.482673 3.985639 3.389985 13 H 2.156864 1.101955 2.209892 3.514267 3.816184 14 H 3.033397 2.117390 1.126482 2.171432 3.295050 15 H 3.368682 2.146447 1.123197 2.176921 3.277320 16 H 3.465417 3.242895 2.174583 1.124997 2.124247 17 H 3.829020 3.303978 2.167499 1.120907 2.158115 18 H 3.393889 3.830840 3.521620 2.216146 1.103789 19 H 2.170308 3.391400 3.987486 3.471544 2.166512 20 H 3.241898 2.335662 2.574178 3.262257 3.504056 21 O 3.636014 3.636444 4.791616 5.379846 4.843374 22 O 4.423597 5.004944 5.347591 4.596391 3.348931 23 H 3.873979 3.618540 3.243970 2.536761 2.322662 6 7 8 9 10 6 C 0.000000 7 C 3.002114 0.000000 8 C 3.459369 1.483791 0.000000 9 O 3.496782 2.356708 1.411417 0.000000 10 C 2.994796 2.329331 2.277568 1.404221 0.000000 11 C 2.657650 1.408542 2.329941 2.362076 1.495757 12 H 2.169093 3.374183 3.271760 3.801179 4.094151 13 H 3.393832 2.694202 3.258317 4.436401 4.665077 14 H 3.517391 3.860566 5.031326 5.865036 5.448104 15 H 3.809563 2.742823 4.114762 5.043977 4.649155 16 H 2.971182 4.194014 5.414159 5.732634 4.836353 17 H 3.385917 3.253314 4.649263 4.973943 3.994990 18 H 2.152126 3.638037 4.446170 4.125134 2.934193 19 H 1.100469 3.801439 3.927785 3.631252 3.184162 20 H 3.762819 1.094827 2.260021 3.353019 3.363978 21 O 4.324619 2.501976 1.220202 2.232095 3.401293 22 O 3.560992 3.536525 3.406047 2.233307 1.220048 23 H 3.347039 2.210834 3.324084 3.324228 2.261650 11 12 13 14 15 11 C 0.000000 12 H 3.877040 0.000000 13 H 3.749882 2.500295 0.000000 14 H 4.177650 3.885205 2.594751 0.000000 15 H 3.214442 4.292818 2.491591 1.799003 0.000000 16 H 3.712111 4.498094 4.207154 2.270087 2.923831 17 H 2.646375 4.926673 4.179781 2.872241 2.272914 18 H 2.501291 4.297010 4.911947 4.234195 4.174232 19 H 3.329612 2.497459 4.302100 4.550630 4.906717 20 H 2.241382 3.924148 2.449308 3.576528 2.140378 21 O 3.538878 3.516846 3.458787 5.673605 4.830088 22 O 2.506543 4.894980 5.786976 6.357742 5.682705 23 H 1.099168 4.811632 4.408171 4.301756 3.198181 16 17 18 19 20 16 H 0.000000 17 H 1.804039 0.000000 18 H 2.570374 2.523096 0.000000 19 H 3.809843 4.309200 2.487281 0.000000 20 H 4.335179 3.284365 4.347109 4.686661 0.000000 21 O 6.386163 5.723193 5.586722 4.716375 2.948915 22 O 5.384480 4.647589 3.056527 3.429561 4.555112 23 H 3.529206 2.079238 2.486527 4.051960 2.668575 21 22 23 21 O 0.000000 22 O 4.433049 0.000000 23 H 4.511093 2.962445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014354 -0.764704 -1.420033 2 6 0 -1.508699 -1.366403 -0.280894 3 6 0 -2.462532 -0.657964 0.612612 4 6 0 -2.346231 0.859311 0.563334 5 6 0 -1.235567 1.349258 -0.316232 6 6 0 -0.904784 0.630516 -1.454953 7 6 0 0.295225 -0.709570 0.948553 8 6 0 1.524498 -1.151671 0.244941 9 8 0 2.268783 -0.014531 -0.135911 10 6 0 1.529480 1.125729 0.217748 11 6 0 0.281158 0.698660 0.922441 12 1 0 -0.593722 -1.367781 -2.239180 13 1 0 -1.433883 -2.458227 -0.151949 14 1 0 -3.502835 -0.960004 0.303574 15 1 0 -2.333401 -1.015582 1.669497 16 1 0 -3.303563 1.297166 0.166577 17 1 0 -2.214939 1.253312 1.604468 18 1 0 -1.045644 2.436330 -0.292696 19 1 0 -0.411035 1.122069 -2.306786 20 1 0 -0.220125 -1.355107 1.667122 21 8 0 2.015729 -2.230366 -0.044888 22 8 0 1.996787 2.202065 -0.116378 23 1 0 -0.140413 1.311496 1.731686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668245 0.8194599 0.6267082 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0506152698 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.003576 0.008713 -0.001716 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481516283799E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002141521 -0.000618186 0.004591718 2 6 -0.001532101 -0.000724044 -0.002506115 3 6 0.000852546 0.000066663 0.000768915 4 6 -0.002491883 0.000704804 0.001209797 5 6 0.009493226 0.003310208 0.003666105 6 6 -0.006344188 -0.000827046 0.003646057 7 6 0.004129667 0.000036426 -0.000345423 8 6 0.002048473 -0.001341833 0.001144159 9 8 -0.000941168 -0.000100579 0.002043723 10 6 0.001524373 0.000942483 0.003715193 11 6 0.000177483 -0.005385214 -0.011072081 12 1 -0.000465473 -0.000209340 -0.000228228 13 1 0.000328479 0.000081227 -0.000301070 14 1 -0.000115546 0.000172277 0.000163159 15 1 0.000411490 -0.000048336 0.000092742 16 1 0.000300075 -0.000450004 0.000044133 17 1 0.001434127 0.001367880 0.000145346 18 1 0.000512635 -0.000059332 -0.001657492 19 1 -0.000494808 0.000149104 -0.000016457 20 1 -0.003808849 0.001153190 -0.002700764 21 8 0.000027054 -0.000612032 -0.000273989 22 8 0.000200764 0.000539705 -0.001842404 23 1 -0.003104856 0.001851979 -0.000287023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011072081 RMS 0.002583070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007560112 RMS 0.000938500 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 --- -0.03547 -0.00008 0.00219 0.00286 0.00619 Eigenvalues --- 0.00802 0.00993 0.01027 0.01117 0.01401 Eigenvalues --- 0.01556 0.01607 0.01815 0.01904 0.02111 Eigenvalues --- 0.02243 0.02456 0.02662 0.02920 0.03139 Eigenvalues --- 0.03279 0.03304 0.03438 0.03656 0.03934 Eigenvalues --- 0.04027 0.04325 0.05032 0.05062 0.06768 Eigenvalues --- 0.07254 0.07854 0.08201 0.09618 0.09904 Eigenvalues --- 0.10105 0.12283 0.13571 0.15056 0.18450 Eigenvalues --- 0.19270 0.24842 0.25729 0.26314 0.28899 Eigenvalues --- 0.30902 0.31222 0.31978 0.32303 0.32692 Eigenvalues --- 0.33183 0.34756 0.35476 0.35704 0.35775 Eigenvalues --- 0.37221 0.37762 0.39585 0.42628 0.52188 Eigenvalues --- 0.63403 1.16267 1.170631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R5 D96 A57 D88 1 0.44373 0.43730 0.16690 0.16296 -0.15958 D89 A58 D97 D107 D95 1 -0.15727 0.15720 0.14807 0.14705 -0.13779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05393 -0.01779 0.00223 -0.03547 2 R2 -0.02845 0.05811 -0.00542 -0.00008 3 R3 -0.00318 0.00108 0.00328 0.00219 4 R4 0.01850 -0.02879 -0.00097 0.00286 5 R5 -0.38167 0.43730 -0.00050 0.00619 6 R6 0.00724 -0.00377 0.00047 0.00802 7 R7 0.00422 0.12819 -0.00287 0.00993 8 R8 -0.01342 -0.01240 0.00156 0.01027 9 R9 -0.00322 0.00184 -0.00022 0.01117 10 R10 -0.00178 -0.00057 -0.00022 0.01401 11 R11 -0.00379 0.01373 0.00061 0.01556 12 R12 -0.00256 0.00467 -0.00144 0.01607 13 R13 -0.00597 0.01277 0.00004 0.01815 14 R14 0.04972 -0.08377 0.00007 0.01904 15 R15 -0.30403 0.44373 0.00048 0.02111 16 R16 0.00643 -0.00916 0.00024 0.02243 17 R17 0.01051 0.13449 0.00007 0.02456 18 R18 -0.00305 0.00323 0.00028 0.02662 19 R19 0.01798 0.01117 -0.00011 0.02920 20 R20 0.09573 -0.05832 -0.00008 0.03139 21 R21 0.00372 -0.04045 0.00031 0.03279 22 R22 -0.01800 -0.01106 -0.00016 0.03304 23 R23 -0.00020 -0.00126 0.00004 0.03438 24 R24 -0.01589 -0.00883 -0.00027 0.03656 25 R25 0.01023 0.00639 -0.00032 0.03934 26 R26 -0.00013 -0.00074 -0.00068 0.04027 27 R27 0.01507 -0.07860 0.00007 0.04325 28 R28 0.25106 0.07290 0.00024 0.05032 29 A1 -0.01805 0.00846 0.00102 0.05062 30 A2 -0.00445 0.01093 -0.00041 0.06768 31 A3 0.02666 -0.02051 0.00106 0.07254 32 A4 -0.02919 0.02937 -0.00064 0.07854 33 A5 0.03991 -0.03587 -0.00057 0.08201 34 A6 -0.01150 0.01412 -0.00065 0.09618 35 A7 0.05864 -0.07688 -0.00111 0.09904 36 A8 0.07244 -0.03427 0.00007 0.10105 37 A9 -0.00460 -0.01350 -0.00040 0.12283 38 A10 0.05837 -0.00126 -0.00100 0.13571 39 A11 0.04561 -0.03339 0.00144 0.15056 40 A12 0.03805 -0.02970 -0.00255 0.18450 41 A13 -0.01427 0.01234 -0.00133 0.19270 42 A14 0.00679 -0.00277 0.00055 0.24842 43 A15 -0.00341 -0.00498 -0.00107 0.25729 44 A16 0.00211 -0.02091 0.00268 0.26314 45 A17 0.00390 0.01349 0.00001 0.28899 46 A18 0.00642 0.00148 -0.00251 0.30902 47 A19 -0.00507 0.00508 0.00015 0.31222 48 A20 0.00190 -0.01211 -0.00223 0.31978 49 A21 0.01322 0.02291 0.00059 0.32303 50 A22 0.00383 -0.00843 -0.00177 0.32692 51 A23 -0.01773 0.00012 0.00092 0.33183 52 A24 0.00426 -0.00933 0.00062 0.34756 53 A25 -0.02525 0.04581 -0.00133 0.35476 54 A26 0.06294 -0.03571 -0.00161 0.35704 55 A27 -0.01264 0.00403 0.00245 0.35775 56 A28 0.06669 -0.01246 -0.00336 0.37221 57 A29 0.01860 -0.03643 0.00091 0.37762 58 A30 -0.01888 0.00864 0.00348 0.39585 59 A31 0.02277 -0.07367 0.00615 0.42628 60 A32 0.04083 -0.05241 -0.00083 0.52188 61 A33 0.02812 -0.03456 0.00204 0.63403 62 A34 -0.01640 -0.00023 0.00006 1.16267 63 A35 0.02619 -0.01611 0.00075 1.17063 64 A36 -0.00295 0.01501 0.000001000.00000 65 A37 -0.04463 0.01279 0.000001000.00000 66 A38 0.01424 -0.03246 0.000001000.00000 67 A39 0.17244 -0.12530 0.000001000.00000 68 A40 -0.02825 -0.00398 0.000001000.00000 69 A41 0.00726 0.00012 0.000001000.00000 70 A42 -0.04337 0.07101 0.000001000.00000 71 A43 0.02342 0.01227 0.000001000.00000 72 A44 -0.01580 -0.00874 0.000001000.00000 73 A45 -0.00770 -0.00350 0.000001000.00000 74 A46 0.00432 -0.02224 0.000001000.00000 75 A47 0.01987 0.00884 0.000001000.00000 76 A48 -0.00794 -0.00216 0.000001000.00000 77 A49 -0.01142 -0.00721 0.000001000.00000 78 A50 0.00122 -0.01345 0.000001000.00000 79 A51 -0.03832 0.01967 0.000001000.00000 80 A52 0.14711 -0.11941 0.000001000.00000 81 A53 -0.01798 0.00458 0.000001000.00000 82 A54 -0.05786 0.05578 0.000001000.00000 83 A55 0.00314 0.01401 0.000001000.00000 84 A56 -0.02656 0.00600 0.000001000.00000 85 A57 -0.19003 0.16296 0.000001000.00000 86 A58 -0.15096 0.15720 0.000001000.00000 87 A59 -0.03850 -0.02337 0.000001000.00000 88 A60 -0.14576 0.11294 0.000001000.00000 89 D1 0.12809 -0.10511 0.000001000.00000 90 D2 0.02123 -0.04546 0.000001000.00000 91 D3 -0.05442 0.01300 0.000001000.00000 92 D4 0.02849 -0.06945 0.000001000.00000 93 D5 0.16577 -0.11620 0.000001000.00000 94 D6 0.05891 -0.05655 0.000001000.00000 95 D7 -0.01674 0.00191 0.000001000.00000 96 D8 0.06617 -0.08054 0.000001000.00000 97 D9 -0.01403 -0.00845 0.000001000.00000 98 D10 0.02963 -0.01543 0.000001000.00000 99 D11 -0.04893 0.00009 0.000001000.00000 100 D12 -0.00527 -0.00689 0.000001000.00000 101 D13 -0.12492 0.11629 0.000001000.00000 102 D14 -0.12651 0.09571 0.000001000.00000 103 D15 -0.11697 0.09337 0.000001000.00000 104 D16 -0.03648 0.05591 0.000001000.00000 105 D17 -0.03807 0.03533 0.000001000.00000 106 D18 -0.02853 0.03299 0.000001000.00000 107 D19 0.05183 -0.00162 0.000001000.00000 108 D20 0.05024 -0.02220 0.000001000.00000 109 D21 0.05978 -0.02454 0.000001000.00000 110 D22 -0.02491 0.02957 0.000001000.00000 111 D23 -0.02650 0.00898 0.000001000.00000 112 D24 -0.01696 0.00664 0.000001000.00000 113 D25 0.03386 0.02544 0.000001000.00000 114 D26 -0.01217 0.01075 0.000001000.00000 115 D27 -0.02190 0.05967 0.000001000.00000 116 D28 0.05500 0.00112 0.000001000.00000 117 D29 0.00896 -0.01357 0.000001000.00000 118 D30 -0.00076 0.03535 0.000001000.00000 119 D31 0.03759 0.02707 0.000001000.00000 120 D32 -0.00845 0.01239 0.000001000.00000 121 D33 -0.01818 0.06131 0.000001000.00000 122 D34 -0.02079 0.06271 0.000001000.00000 123 D35 -0.02929 0.04179 0.000001000.00000 124 D36 -0.00182 0.04830 0.000001000.00000 125 D37 0.01278 -0.01431 0.000001000.00000 126 D38 0.01566 -0.03032 0.000001000.00000 127 D39 0.02944 -0.03532 0.000001000.00000 128 D40 0.01202 -0.00395 0.000001000.00000 129 D41 0.01490 -0.01995 0.000001000.00000 130 D42 0.02868 -0.02495 0.000001000.00000 131 D43 0.00089 -0.00139 0.000001000.00000 132 D44 0.00377 -0.01739 0.000001000.00000 133 D45 0.01756 -0.02239 0.000001000.00000 134 D46 0.09635 -0.08011 0.000001000.00000 135 D47 0.04270 -0.02646 0.000001000.00000 136 D48 -0.03366 0.05061 0.000001000.00000 137 D49 0.03696 0.00345 0.000001000.00000 138 D50 0.09447 -0.06213 0.000001000.00000 139 D51 0.04081 -0.00848 0.000001000.00000 140 D52 -0.03554 0.06858 0.000001000.00000 141 D53 0.03507 0.02142 0.000001000.00000 142 D54 0.09655 -0.04643 0.000001000.00000 143 D55 0.04289 0.00722 0.000001000.00000 144 D56 -0.03346 0.08428 0.000001000.00000 145 D57 0.03715 0.03712 0.000001000.00000 146 D58 -0.01735 -0.02790 0.000001000.00000 147 D59 -0.00794 -0.05038 0.000001000.00000 148 D60 -0.00566 -0.03527 0.000001000.00000 149 D61 -0.09954 0.10501 0.000001000.00000 150 D62 -0.14654 0.11528 0.000001000.00000 151 D63 -0.02101 0.05332 0.000001000.00000 152 D64 -0.06801 0.06359 0.000001000.00000 153 D65 0.03311 -0.02916 0.000001000.00000 154 D66 -0.01389 -0.01889 0.000001000.00000 155 D67 -0.00953 0.07498 0.000001000.00000 156 D68 -0.05653 0.08524 0.000001000.00000 157 D69 -0.02811 0.00574 0.000001000.00000 158 D70 -0.06709 0.01498 0.000001000.00000 159 D71 -0.02763 -0.00136 0.000001000.00000 160 D72 -0.02052 -0.02592 0.000001000.00000 161 D73 -0.05950 -0.01668 0.000001000.00000 162 D74 -0.02004 -0.03302 0.000001000.00000 163 D75 -0.01810 -0.00878 0.000001000.00000 164 D76 -0.05707 0.00046 0.000001000.00000 165 D77 -0.01761 -0.01588 0.000001000.00000 166 D78 -0.00017 -0.01029 0.000001000.00000 167 D79 -0.00917 -0.02070 0.000001000.00000 168 D80 -0.02433 -0.04262 0.000001000.00000 169 D81 -0.03333 -0.05303 0.000001000.00000 170 D82 -0.03241 0.00454 0.000001000.00000 171 D83 -0.04142 -0.00586 0.000001000.00000 172 D84 -0.03660 -0.01499 0.000001000.00000 173 D85 -0.04199 -0.01268 0.000001000.00000 174 D86 -0.01743 0.01842 0.000001000.00000 175 D87 -0.02281 0.02073 0.000001000.00000 176 D88 0.14826 -0.15958 0.000001000.00000 177 D89 0.14288 -0.15727 0.000001000.00000 178 D90 0.01202 0.00173 0.000001000.00000 179 D91 0.06482 -0.01710 0.000001000.00000 180 D92 0.17457 -0.13507 0.000001000.00000 181 D93 -0.04515 -0.00099 0.000001000.00000 182 D94 0.00764 -0.01982 0.000001000.00000 183 D95 0.11740 -0.13779 0.000001000.00000 184 D96 -0.20678 0.16690 0.000001000.00000 185 D97 -0.15398 0.14807 0.000001000.00000 186 D98 -0.04422 0.03010 0.000001000.00000 187 D99 -0.04869 0.05866 0.000001000.00000 188 D100 0.14386 -0.13384 0.000001000.00000 189 D101 0.01975 -0.00757 0.000001000.00000 190 D102 0.02416 -0.00926 0.000001000.00000 191 D103 -0.01572 -0.00488 0.000001000.00000 192 D104 -0.03412 0.01487 0.000001000.00000 193 D105 0.02859 0.01998 0.000001000.00000 194 D106 0.00520 0.01562 0.000001000.00000 195 D107 -0.12579 0.14705 0.000001000.00000 196 D108 0.05187 -0.00464 0.000001000.00000 197 D109 0.02849 -0.00899 0.000001000.00000 198 D110 -0.10250 0.12244 0.000001000.00000 199 D111 -0.09002 0.08602 0.000001000.00000 200 D112 -0.15272 0.09541 0.000001000.00000 201 D113 0.04502 -0.04746 0.000001000.00000 202 D114 -0.01769 -0.03807 0.000001000.00000 203 D115 0.01621 0.02785 0.000001000.00000 204 D116 0.12709 -0.05925 0.000001000.00000 RFO step: Lambda0=1.391647484D-04 Lambda=-6.83903548D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.03665983 RMS(Int)= 0.00092348 Iteration 2 RMS(Cart)= 0.00085416 RMS(Int)= 0.00051523 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00051523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60759 0.00367 0.00000 0.02685 0.02725 2.63484 R2 2.64552 0.00070 0.00000 -0.00782 -0.00748 2.63804 R3 2.08010 0.00037 0.00000 -0.00043 -0.00043 2.07968 R4 2.80930 0.00155 0.00000 0.00691 0.00706 2.81636 R5 4.30804 0.00038 0.00000 -0.15375 -0.15441 4.15363 R6 2.08239 -0.00007 0.00000 0.00046 0.00046 2.08286 R7 4.41376 0.00169 0.00000 0.04083 0.04074 4.45450 R8 2.87715 0.00063 0.00000 0.00132 0.00134 2.87850 R9 2.12874 0.00001 0.00000 -0.00049 -0.00049 2.12825 R10 2.12253 0.00012 0.00000 -0.00074 -0.00074 2.12180 R11 2.83286 -0.00184 0.00000 -0.03016 -0.03062 2.80224 R12 2.12594 0.00002 0.00000 0.00153 0.00153 2.12747 R13 2.11821 0.00125 0.00000 0.00364 0.00362 2.12183 R14 2.62032 0.00756 0.00000 0.02759 0.02751 2.64783 R15 3.89946 0.00359 0.00000 0.10405 0.10349 4.00294 R16 2.08586 0.00017 0.00000 -0.00252 -0.00252 2.08333 R17 4.38920 0.00218 0.00000 0.06277 0.06328 4.45247 R18 2.07959 0.00046 0.00000 -0.00034 -0.00034 2.07924 R19 2.80396 -0.00175 0.00000 0.00207 0.00202 2.80598 R20 2.66176 -0.00044 0.00000 0.00279 0.00281 2.66456 R21 2.06892 -0.00331 0.00000 0.00532 0.00632 2.07524 R22 2.66719 0.00098 0.00000 -0.00455 -0.00495 2.66224 R23 2.30585 0.00051 0.00000 0.00043 0.00043 2.30628 R24 2.65359 0.00133 0.00000 0.00846 0.00826 2.66185 R25 2.82657 -0.00119 0.00000 -0.00672 -0.00645 2.82012 R26 2.30556 0.00047 0.00000 0.00036 0.00036 2.30592 R27 2.07713 -0.00104 0.00000 -0.02846 -0.02853 2.04860 R28 3.92919 0.00147 0.00000 0.10205 0.10236 4.03155 A1 2.07511 -0.00088 0.00000 -0.01078 -0.01048 2.06464 A2 2.10870 0.00032 0.00000 -0.00253 -0.00274 2.10596 A3 2.09158 0.00050 0.00000 0.01183 0.01165 2.10322 A4 2.11558 0.00016 0.00000 -0.00621 -0.00720 2.10838 A5 1.60690 0.00144 0.00000 0.04257 0.04324 1.65013 A6 2.09939 -0.00039 0.00000 -0.00015 -0.00028 2.09911 A7 2.08147 0.00050 0.00000 0.04864 0.04749 2.12896 A8 1.61708 -0.00048 0.00000 0.01905 0.01873 1.63580 A9 2.03241 0.00007 0.00000 -0.00672 -0.00678 2.02563 A10 1.42062 0.00005 0.00000 0.01014 0.01078 1.43141 A11 1.74025 -0.00043 0.00000 -0.01706 -0.01741 1.72284 A12 1.44017 0.00003 0.00000 -0.01681 -0.01639 1.42378 A13 1.98935 0.00055 0.00000 0.00071 0.00080 1.99015 A14 1.87535 -0.00005 0.00000 0.00111 0.00116 1.87651 A15 1.91777 -0.00012 0.00000 -0.00163 -0.00174 1.91604 A16 1.90590 0.00007 0.00000 -0.00312 -0.00313 1.90276 A17 1.91662 -0.00053 0.00000 0.00064 0.00060 1.91722 A18 1.85349 0.00006 0.00000 0.00241 0.00242 1.85592 A19 1.98372 0.00014 0.00000 -0.00721 -0.00720 1.97652 A20 1.91163 0.00022 0.00000 -0.00433 -0.00430 1.90733 A21 1.90623 -0.00043 0.00000 0.00762 0.00783 1.91406 A22 1.87166 -0.00006 0.00000 0.00742 0.00748 1.87914 A23 1.92124 0.00007 0.00000 0.00030 -0.00006 1.92118 A24 1.86549 0.00006 0.00000 -0.00380 -0.00373 1.86175 A25 2.08194 0.00037 0.00000 0.01844 0.01848 2.10042 A26 1.66024 -0.00020 0.00000 -0.00873 -0.00860 1.65164 A27 2.02289 0.00007 0.00000 0.00841 0.00834 2.03123 A28 1.39661 0.00038 0.00000 0.01593 0.01570 1.41231 A29 1.72560 -0.00022 0.00000 -0.02115 -0.02067 1.70494 A30 2.07940 -0.00017 0.00000 -0.00919 -0.01002 2.06938 A31 2.21827 -0.00074 0.00000 -0.03540 -0.03555 2.18272 A32 1.74289 -0.00013 0.00000 -0.00680 -0.00721 1.73568 A33 1.48678 -0.00012 0.00000 -0.01226 -0.01232 1.47446 A34 2.06853 -0.00078 0.00000 -0.00810 -0.00825 2.06028 A35 2.09392 0.00023 0.00000 0.01064 0.01069 2.10461 A36 2.10736 0.00051 0.00000 -0.00176 -0.00166 2.10570 A37 1.89018 -0.00189 0.00000 -0.06521 -0.06562 1.82456 A38 1.84435 0.00039 0.00000 0.01709 0.01686 1.86121 A39 1.38127 0.00116 0.00000 0.08865 0.08979 1.47105 A40 1.87273 0.00097 0.00000 0.00620 0.00642 1.87916 A41 2.12412 -0.00071 0.00000 -0.01032 -0.00904 2.11509 A42 2.21050 -0.00027 0.00000 -0.01775 -0.02085 2.18965 A43 1.90158 -0.00064 0.00000 -0.00413 -0.00431 1.89726 A44 2.35967 -0.00004 0.00000 -0.00196 -0.00187 2.35780 A45 2.02178 0.00068 0.00000 0.00612 0.00621 2.02799 A46 1.88455 0.00001 0.00000 0.00247 0.00200 1.88656 A47 1.90308 -0.00052 0.00000 0.00216 0.00244 1.90552 A48 2.03280 0.00047 0.00000 -0.00499 -0.00519 2.02761 A49 2.34700 0.00005 0.00000 0.00319 0.00300 2.35000 A50 1.91101 0.00008 0.00000 -0.01676 -0.01733 1.89368 A51 1.81379 -0.00089 0.00000 -0.03234 -0.03224 1.78155 A52 1.55504 -0.00027 0.00000 -0.00858 -0.00838 1.54666 A53 1.86070 0.00021 0.00000 -0.00401 -0.00473 1.85597 A54 2.15029 0.00045 0.00000 0.03162 0.03176 2.18206 A55 2.10338 -0.00003 0.00000 0.00724 0.00608 2.10946 A56 1.75537 -0.00007 0.00000 -0.00902 -0.00931 1.74607 A57 1.28194 -0.00024 0.00000 -0.09400 -0.09341 1.18853 A58 1.09365 0.00081 0.00000 0.02369 0.02332 1.11697 A59 1.01933 -0.00066 0.00000 -0.02771 -0.02743 0.99190 A60 1.89866 -0.00001 0.00000 -0.01491 -0.01489 1.88377 D1 0.49147 0.00053 0.00000 0.03910 0.03905 0.53052 D2 -1.15542 0.00019 0.00000 -0.00871 -0.00844 -1.16385 D3 -2.94446 -0.00012 0.00000 -0.01453 -0.01438 -2.95884 D4 -1.21875 0.00001 0.00000 -0.00401 -0.00408 -1.22283 D5 -2.78412 0.00012 0.00000 0.02736 0.02720 -2.75692 D6 1.85218 -0.00022 0.00000 -0.02045 -0.02029 1.83189 D7 0.06314 -0.00053 0.00000 -0.02627 -0.02624 0.03690 D8 1.78885 -0.00040 0.00000 -0.01576 -0.01593 1.77292 D9 0.05547 -0.00041 0.00000 -0.02939 -0.02975 0.02572 D10 3.02339 -0.00066 0.00000 -0.02459 -0.02484 2.99855 D11 -2.95347 0.00001 0.00000 -0.01666 -0.01679 -2.97026 D12 0.01445 -0.00024 0.00000 -0.01186 -0.01188 0.00257 D13 -0.46265 -0.00122 0.00000 -0.03845 -0.03820 -0.50084 D14 1.65164 -0.00082 0.00000 -0.04117 -0.04083 1.61081 D15 -2.62224 -0.00084 0.00000 -0.03855 -0.03822 -2.66046 D16 1.17852 0.00019 0.00000 0.02255 0.02309 1.20161 D17 -2.99038 0.00060 0.00000 0.01984 0.02046 -2.96993 D18 -0.98107 0.00057 0.00000 0.02245 0.02306 -0.95801 D19 2.96252 -0.00052 0.00000 0.01216 0.01204 2.97456 D20 -1.20638 -0.00012 0.00000 0.00944 0.00941 -1.19697 D21 0.80293 -0.00015 0.00000 0.01206 0.01201 0.81494 D22 1.61602 -0.00057 0.00000 0.02414 0.02319 1.63921 D23 -2.55288 -0.00017 0.00000 0.02142 0.02056 -2.53233 D24 -0.54357 -0.00019 0.00000 0.02404 0.02316 -0.52041 D25 -0.92678 0.00014 0.00000 0.00166 0.00115 -0.92563 D26 1.07537 0.00058 0.00000 -0.01284 -0.01349 1.06187 D27 -3.02137 0.00052 0.00000 -0.01348 -0.01217 -3.03354 D28 -3.04537 -0.00009 0.00000 0.00331 0.00216 -3.04321 D29 -1.04322 0.00034 0.00000 -0.01120 -0.01249 -1.05571 D30 1.14323 0.00029 0.00000 -0.01184 -0.01116 1.13207 D31 1.18872 0.00000 0.00000 0.00847 0.00770 1.19641 D32 -3.09232 0.00044 0.00000 -0.00604 -0.00695 -3.09927 D33 -0.90587 0.00038 0.00000 -0.00668 -0.00563 -0.91150 D34 0.13782 0.00063 0.00000 -0.01191 -0.01074 0.12708 D35 -1.97516 0.00034 0.00000 -0.01825 -0.01774 -1.99290 D36 2.24315 0.00029 0.00000 -0.01302 -0.01208 2.23107 D37 -0.06033 0.00026 0.00000 0.01974 0.01972 -0.04061 D38 2.03253 0.00043 0.00000 0.02137 0.02149 2.05402 D39 -2.21309 0.00038 0.00000 0.01869 0.01901 -2.19408 D40 -2.15754 -0.00009 0.00000 0.02009 0.01995 -2.13759 D41 -0.06468 0.00008 0.00000 0.02172 0.02172 -0.04296 D42 1.97289 0.00003 0.00000 0.01904 0.01924 1.99212 D43 2.09988 0.00010 0.00000 0.01861 0.01848 2.11837 D44 -2.09044 0.00027 0.00000 0.02024 0.02025 -2.07018 D45 -0.05288 0.00022 0.00000 0.01756 0.01777 -0.03510 D46 0.58041 0.00020 0.00000 -0.00156 -0.00147 0.57893 D47 -1.22020 0.00049 0.00000 0.02424 0.02401 -1.19619 D48 -3.02790 0.00072 0.00000 0.03472 0.03499 -2.99290 D49 -1.63827 0.00077 0.00000 0.02683 0.02704 -1.61123 D50 -1.53496 -0.00013 0.00000 0.00323 0.00325 -1.53171 D51 2.94761 0.00016 0.00000 0.02903 0.02874 2.97635 D52 1.13992 0.00040 0.00000 0.03951 0.03972 1.17964 D53 2.52955 0.00044 0.00000 0.03161 0.03177 2.56131 D54 2.72495 -0.00021 0.00000 0.00344 0.00354 2.72848 D55 0.92434 0.00009 0.00000 0.02925 0.02902 0.95336 D56 -0.88336 0.00032 0.00000 0.03973 0.04000 -0.84336 D57 0.50627 0.00037 0.00000 0.03183 0.03205 0.53832 D58 1.61574 -0.00061 0.00000 -0.03390 -0.03391 1.58183 D59 -0.57366 -0.00054 0.00000 -0.03027 -0.03020 -0.60386 D60 -2.60082 -0.00054 0.00000 -0.03710 -0.03695 -2.63776 D61 -0.60140 -0.00025 0.00000 0.00436 0.00468 -0.59672 D62 2.71525 0.00003 0.00000 -0.00176 -0.00151 2.71374 D63 1.16177 -0.00052 0.00000 -0.01371 -0.01338 1.14838 D64 -1.80477 -0.00024 0.00000 -0.01982 -0.01957 -1.82434 D65 3.02202 -0.00087 0.00000 -0.03812 -0.03769 2.98433 D66 0.05549 -0.00058 0.00000 -0.04423 -0.04388 0.01161 D67 1.14532 0.00009 0.00000 0.01833 0.01729 1.16261 D68 -1.82121 0.00037 0.00000 0.01222 0.01110 -1.81011 D69 1.17725 -0.00031 0.00000 -0.01285 -0.01281 1.16443 D70 -3.12345 -0.00047 0.00000 -0.04055 -0.04017 3.11957 D71 -1.00663 -0.00070 0.00000 -0.03971 -0.03982 -1.04646 D72 -0.92999 -0.00060 0.00000 -0.02564 -0.02603 -0.95602 D73 1.05250 -0.00076 0.00000 -0.05334 -0.05339 0.99911 D74 -3.11387 -0.00098 0.00000 -0.05250 -0.05304 3.11627 D75 -3.05628 -0.00031 0.00000 -0.00757 -0.00759 -3.06386 D76 -1.07379 -0.00047 0.00000 -0.03528 -0.03494 -1.10873 D77 1.04302 -0.00070 0.00000 -0.03443 -0.03460 1.00843 D78 2.11683 -0.00065 0.00000 -0.03802 -0.03816 2.07867 D79 -0.29241 -0.00038 0.00000 -0.01508 -0.01519 -0.30760 D80 0.03434 -0.00124 0.00000 -0.06585 -0.06500 -0.03066 D81 -2.37489 -0.00097 0.00000 -0.04291 -0.04203 -2.41693 D82 -2.11762 -0.00062 0.00000 -0.02934 -0.02962 -2.14724 D83 1.75633 -0.00035 0.00000 -0.00639 -0.00665 1.74968 D84 2.03485 -0.00035 0.00000 -0.03719 -0.03714 1.99772 D85 -1.12737 -0.00009 0.00000 -0.03542 -0.03562 -1.16299 D86 0.05142 -0.00037 0.00000 -0.02848 -0.02847 0.02295 D87 -3.11080 -0.00010 0.00000 -0.02671 -0.02695 -3.13776 D88 -2.70650 -0.00032 0.00000 0.02773 0.02857 -2.67793 D89 0.41446 -0.00005 0.00000 0.02950 0.03008 0.44454 D90 -0.08102 0.00071 0.00000 0.02244 0.02320 -0.05782 D91 -2.03291 0.00159 0.00000 0.06965 0.07015 -1.96277 D92 1.70308 0.00064 0.00000 0.01475 0.01473 1.71782 D93 1.93311 -0.00082 0.00000 -0.04110 -0.04092 1.89218 D94 -0.01879 0.00006 0.00000 0.00611 0.00602 -0.01276 D95 -2.56598 -0.00089 0.00000 -0.04879 -0.04939 -2.61537 D96 -1.61669 -0.00098 0.00000 -0.09837 -0.09728 -1.71397 D97 2.71460 -0.00010 0.00000 -0.05116 -0.05033 2.66427 D98 0.16741 -0.00105 0.00000 -0.10606 -0.10574 0.06166 D99 -1.83101 0.00152 0.00000 0.02419 0.02367 -1.80734 D100 1.77230 0.00133 0.00000 0.08594 0.08441 1.85670 D101 -0.06376 0.00054 0.00000 0.04011 0.04008 -0.02368 D102 3.09398 0.00034 0.00000 0.03880 0.03897 3.13295 D103 0.05199 -0.00048 0.00000 -0.03595 -0.03618 0.01581 D104 -3.06680 -0.00062 0.00000 -0.04909 -0.04914 -3.11594 D105 -2.03811 0.00046 0.00000 0.05336 0.05344 -1.98467 D106 -0.01982 0.00024 0.00000 0.01830 0.01840 -0.00142 D107 2.54667 0.00136 0.00000 0.08159 0.08179 2.62846 D108 1.07488 0.00063 0.00000 0.06968 0.06962 1.14450 D109 3.09316 0.00041 0.00000 0.03462 0.03458 3.12774 D110 -0.62353 0.00153 0.00000 0.09791 0.09797 -0.52556 D111 -1.96984 -0.00002 0.00000 0.01834 0.01932 -1.95052 D112 -1.32440 -0.00011 0.00000 0.02090 0.02130 -1.30310 D113 1.84423 -0.00121 0.00000 -0.04198 -0.04202 1.80220 D114 2.48966 -0.00130 0.00000 -0.03942 -0.04004 2.44962 D115 0.39655 0.00003 0.00000 0.01626 0.01605 0.41260 D116 -0.28161 -0.00054 0.00000 -0.01007 -0.01021 -0.29182 Item Value Threshold Converged? Maximum Force 0.007560 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.206813 0.001800 NO RMS Displacement 0.036784 0.001200 NO Predicted change in Energy=-3.370246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383550 -0.676018 0.565166 2 6 0 1.394989 -1.379478 -0.087672 3 6 0 2.756479 -0.792811 -0.240380 4 6 0 2.773490 0.729391 -0.293783 5 6 0 1.419791 1.332148 -0.237880 6 6 0 0.401752 0.718512 0.503964 7 6 0 0.753467 -0.777749 -2.102021 8 6 0 -0.684670 -1.142751 -2.159797 9 8 0 -1.446106 0.037207 -2.272180 10 6 0 -0.560477 1.132447 -2.256638 11 6 0 0.840255 0.628784 -2.150069 12 1 0 -0.479745 -1.205061 0.996413 13 1 0 1.322368 -2.472580 -0.208924 14 1 0 3.373881 -1.136231 0.636690 15 1 0 3.250176 -1.211995 -1.157573 16 1 0 3.360304 1.125557 0.581513 17 1 0 3.308652 1.069050 -1.220586 18 1 0 1.359226 2.418018 -0.418489 19 1 0 -0.445031 1.306856 0.887951 20 1 0 1.531312 -1.475890 -2.438972 21 8 0 -1.311858 -2.189633 -2.148642 22 8 0 -1.071512 2.238788 -2.318533 23 1 0 1.665899 1.186961 -2.576636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394296 0.000000 3 C 2.508652 1.490354 0.000000 4 C 2.902547 2.527860 1.523234 0.000000 5 C 2.398209 2.715896 2.510417 1.482883 0.000000 6 C 1.395991 2.395436 2.895321 2.502330 1.401172 7 C 2.694637 2.198006 2.734591 3.101884 2.893211 8 C 2.963841 2.945288 3.955771 4.352677 3.774606 9 O 3.450632 3.853685 4.741188 4.711493 3.745479 10 C 3.481997 3.852016 4.332910 3.889806 2.834912 11 C 3.046898 2.931608 3.056101 2.682036 2.118266 12 H 1.100518 2.172622 3.488947 3.998781 3.401345 13 H 2.169845 1.102201 2.208910 3.516472 3.806084 14 H 3.026382 2.121293 1.126222 2.169515 3.267451 15 H 3.387130 2.148130 1.122806 2.177692 3.266314 16 H 3.479513 3.253533 2.172614 1.125807 2.116524 17 H 3.845828 3.307702 2.175368 1.122822 2.145397 18 H 3.390070 3.812046 3.506203 2.206162 1.102452 19 H 2.173137 3.399103 3.991416 3.476900 2.178461 20 H 3.313909 2.357221 2.607956 3.317847 3.569639 21 O 3.539801 3.497280 4.705735 5.352688 4.849315 22 O 4.350749 4.914491 5.306866 4.600210 3.370120 23 H 3.871179 3.585380 3.250685 2.578284 2.356147 6 7 8 9 10 6 C 0.000000 7 C 3.025501 0.000000 8 C 3.426403 1.484858 0.000000 9 O 3.403782 2.351856 1.408799 0.000000 10 C 2.952651 2.323618 2.280642 1.408592 0.000000 11 C 2.691510 1.410026 2.337483 2.364809 1.492342 12 H 2.172482 3.362097 3.163469 3.627779 4.006594 13 H 3.396882 2.603827 3.098799 4.268548 4.553510 14 H 3.505886 3.807311 4.928714 5.750718 5.384925 15 H 3.821136 2.704461 4.061067 4.985772 4.607106 16 H 2.987429 4.197562 5.387191 5.694704 4.840214 17 H 3.398090 3.273616 4.660558 4.977778 4.005943 18 H 2.157775 3.662532 4.459679 4.119990 2.952413 19 H 1.100289 3.836913 3.917495 3.549731 3.151537 20 H 3.840857 1.098171 2.258206 3.343995 3.348469 21 O 4.293028 2.502231 1.220431 2.234301 3.407705 22 O 3.528206 3.532269 3.407294 2.233704 1.220238 23 H 3.362679 2.217628 3.335639 3.331547 2.249915 11 12 13 14 15 11 C 0.000000 12 H 3.873724 0.000000 13 H 3.690384 2.511384 0.000000 14 H 4.159395 3.870991 2.590288 0.000000 15 H 3.190804 4.307205 2.491075 1.800118 0.000000 16 H 3.749530 4.511087 4.210055 2.262502 2.915596 17 H 2.674089 4.943543 4.184725 2.883920 2.282664 18 H 2.543434 4.302379 4.895224 4.219588 4.159198 19 H 3.367685 2.514498 4.314043 4.540473 4.917655 20 H 2.233982 3.989933 2.451563 3.601406 2.160120 21 O 3.546134 3.398994 3.283552 5.551926 4.769712 22 O 2.505065 4.816550 5.690176 6.315506 5.650905 23 H 1.084070 4.805438 4.372220 4.317394 3.206036 16 17 18 19 20 16 H 0.000000 17 H 1.803725 0.000000 18 H 2.583558 2.502665 0.000000 19 H 3.821956 4.311915 2.489338 0.000000 20 H 4.385895 3.334684 4.390271 4.766343 0.000000 21 O 6.346128 5.729696 5.599872 4.711446 2.945732 22 O 5.412074 4.664720 3.090433 3.397427 4.537404 23 H 3.584507 2.133404 2.503427 4.058788 2.669802 21 22 23 21 O 0.000000 22 O 4.438192 0.000000 23 H 4.522345 2.943871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913536 -0.754140 -1.429286 2 6 0 -1.385481 -1.374604 -0.273279 3 6 0 -2.414628 -0.716324 0.580348 4 6 0 -2.381347 0.805700 0.529594 5 6 0 -1.290479 1.339202 -0.321478 6 6 0 -0.878254 0.640968 -1.464204 7 6 0 0.290441 -0.704121 0.980902 8 6 0 1.504413 -1.134397 0.242025 9 8 0 2.208866 0.011789 -0.175966 10 6 0 1.482387 1.146130 0.235895 11 6 0 0.261881 0.705594 0.973037 12 1 0 -0.452064 -1.344982 -2.234947 13 1 0 -1.269236 -2.462475 -0.139597 14 1 0 -3.423909 -1.073251 0.230590 15 1 0 -2.306984 -1.064800 1.642267 16 1 0 -3.356119 1.185195 0.113367 17 1 0 -2.293929 1.216708 1.570824 18 1 0 -1.126132 2.428601 -0.281445 19 1 0 -0.391105 1.167980 -2.298219 20 1 0 -0.167747 -1.346335 1.744843 21 8 0 2.003305 -2.209426 -0.049298 22 8 0 1.951044 2.228369 -0.077313 23 1 0 -0.170880 1.323457 1.751607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602128 0.8405271 0.6401898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4389876086 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.003477 0.004934 -0.009710 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503276885801E-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 6 0.003856725 -0.001334439 0.000507190 2 6 -0.004489116 0.003463882 -0.001991938 3 6 0.000460989 -0.001032707 0.001768915 4 6 0.003914786 -0.003628924 0.000849648 5 6 -0.011277236 0.001400049 0.004644260 6 6 0.004330492 0.000895617 -0.003082048 7 6 0.008765906 -0.004937730 0.001030680 8 6 0.001167755 0.000677982 -0.000115195 9 8 -0.000685824 0.001150107 0.000927047 10 6 0.000075912 0.000618380 0.002067845 11 6 -0.008238479 -0.004687913 0.000176919 12 1 0.000035564 0.000044138 -0.000137848 13 1 -0.000323046 0.000299528 0.000354351 14 1 -0.000122495 -0.000031360 0.000104771 15 1 0.000402841 -0.000056037 0.000122677 16 1 0.000414408 -0.000205472 0.000045485 17 1 0.001035493 0.000363470 0.000603205 18 1 0.000450833 0.000656056 -0.001390736 19 1 0.000190472 -0.000058644 -0.000181577 20 1 -0.004177695 0.001462964 -0.001317985 21 8 0.000093886 -0.000099478 0.000087564 22 8 -0.000034745 0.000323295 -0.000973245 23 1 0.004152574 0.004717236 -0.004099985 ------------------------------------------------------------------- Cartesian Forces: Max 0.011277236 RMS 0.002826949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005568115 RMS 0.000892085 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 --- -0.03613 0.00164 0.00282 0.00405 0.00645 Eigenvalues --- 0.00836 0.00948 0.01020 0.01123 0.01411 Eigenvalues --- 0.01545 0.01610 0.01871 0.01927 0.02134 Eigenvalues --- 0.02239 0.02468 0.02695 0.02916 0.03148 Eigenvalues --- 0.03280 0.03321 0.03455 0.03675 0.03931 Eigenvalues --- 0.04040 0.04316 0.05042 0.05073 0.06778 Eigenvalues --- 0.07256 0.07854 0.08189 0.09625 0.09958 Eigenvalues --- 0.10087 0.12297 0.13599 0.15073 0.18690 Eigenvalues --- 0.19341 0.24841 0.25496 0.26318 0.28956 Eigenvalues --- 0.31002 0.31258 0.31983 0.32307 0.32779 Eigenvalues --- 0.33178 0.34788 0.35501 0.35704 0.35755 Eigenvalues --- 0.37282 0.37810 0.39644 0.42860 0.52143 Eigenvalues --- 0.63416 1.16266 1.170601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D96 A57 D88 1 0.47105 0.41554 0.18157 0.17958 -0.16629 D89 D97 A58 A39 D100 1 -0.16294 0.15321 0.15063 -0.14704 -0.14340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05101 -0.01908 -0.00124 -0.03613 2 R2 -0.02830 0.05917 -0.00046 0.00164 3 R3 -0.00326 0.00109 0.00027 0.00282 4 R4 0.01899 -0.02854 0.00373 0.00405 5 R5 -0.36466 0.47105 -0.00101 0.00645 6 R6 0.00756 -0.00397 -0.00090 0.00836 7 R7 -0.01434 0.11801 -0.00187 0.00948 8 R8 -0.01273 -0.01281 0.00076 0.01020 9 R9 -0.00329 0.00187 -0.00019 0.01123 10 R10 -0.00170 -0.00036 -0.00005 0.01411 11 R11 0.00535 0.00980 0.00046 0.01545 12 R12 -0.00310 0.00445 -0.00095 0.01610 13 R13 -0.00804 0.01237 0.00039 0.01871 14 R14 0.04535 -0.07994 0.00057 0.01927 15 R15 -0.33573 0.41554 0.00084 0.02134 16 R16 0.00746 -0.00889 0.00005 0.02239 17 R17 -0.01209 0.12265 -0.00052 0.02468 18 R18 -0.00315 0.00323 -0.00022 0.02695 19 R19 0.01758 0.00908 0.00011 0.02916 20 R20 0.09659 -0.05861 -0.00058 0.03148 21 R21 0.00661 -0.04358 0.00018 0.03280 22 R22 -0.01522 -0.01059 0.00056 0.03321 23 R23 -0.00032 -0.00127 -0.00072 0.03455 24 R24 -0.01649 -0.00886 -0.00073 0.03675 25 R25 0.01160 0.00807 -0.00043 0.03931 26 R26 -0.00023 -0.00090 0.00008 0.04040 27 R27 0.02231 -0.07677 -0.00026 0.04316 28 R28 0.23070 0.04961 0.00075 0.05042 29 A1 -0.01494 0.00792 0.00003 0.05073 30 A2 -0.00474 0.01200 -0.00076 0.06778 31 A3 0.02484 -0.02058 0.00109 0.07256 32 A4 -0.03395 0.03237 -0.00027 0.07854 33 A5 0.03520 -0.04625 -0.00088 0.08189 34 A6 -0.01513 0.01786 0.00177 0.09625 35 A7 0.04782 -0.08169 0.00181 0.09958 36 A8 0.07002 -0.03703 0.00158 0.10087 37 A9 -0.00378 -0.01218 0.00100 0.12297 38 A10 0.05951 -0.00626 -0.00076 0.13599 39 A11 0.05203 -0.02883 -0.00002 0.15073 40 A12 0.04714 -0.02785 0.00450 0.18690 41 A13 -0.01458 0.01457 -0.00051 0.19341 42 A14 0.00635 -0.00252 0.00436 0.24841 43 A15 -0.00308 -0.00636 -0.00149 0.25496 44 A16 0.00331 -0.02155 0.00052 0.26318 45 A17 0.00324 0.01314 -0.00353 0.28956 46 A18 0.00633 0.00126 0.00205 0.31002 47 A19 -0.00509 0.00606 -0.00398 0.31258 48 A20 0.00293 -0.01071 0.00055 0.31983 49 A21 0.01291 0.01989 -0.00065 0.32307 50 A22 0.00339 -0.00988 0.00316 0.32779 51 A23 -0.01837 0.00074 0.00087 0.33178 52 A24 0.00477 -0.00773 -0.00230 0.34788 53 A25 -0.03197 0.04467 0.00167 0.35501 54 A26 0.06732 -0.03277 -0.00004 0.35704 55 A27 -0.01316 0.00135 0.00070 0.35755 56 A28 0.06472 -0.01605 0.00236 0.37282 57 A29 0.02593 -0.03235 -0.00254 0.37810 58 A30 -0.01395 0.00328 -0.00173 0.39644 59 A31 0.03478 -0.06782 -0.00348 0.42860 60 A32 0.04516 -0.04968 0.00059 0.52143 61 A33 0.03343 -0.02937 -0.00052 0.63416 62 A34 -0.01550 0.00116 0.00019 1.16266 63 A35 0.02507 -0.01708 0.00028 1.17060 64 A36 -0.00259 0.01446 0.000001000.00000 65 A37 -0.02659 0.02750 0.000001000.00000 66 A38 0.01260 -0.03822 0.000001000.00000 67 A39 0.15908 -0.14704 0.000001000.00000 68 A40 -0.03004 -0.00091 0.000001000.00000 69 A41 0.00889 0.00124 0.000001000.00000 70 A42 -0.05211 0.08107 0.000001000.00000 71 A43 0.02365 0.01105 0.000001000.00000 72 A44 -0.01515 -0.00732 0.000001000.00000 73 A45 -0.00860 -0.00368 0.000001000.00000 74 A46 0.00434 -0.02191 0.000001000.00000 75 A47 0.01843 0.00917 0.000001000.00000 76 A48 -0.00645 -0.00165 0.000001000.00000 77 A49 -0.01180 -0.00777 0.000001000.00000 78 A50 0.00373 -0.00738 0.000001000.00000 79 A51 -0.02605 0.02687 0.000001000.00000 80 A52 0.15003 -0.11550 0.000001000.00000 81 A53 -0.01606 0.00207 0.000001000.00000 82 A54 -0.06526 0.04779 0.000001000.00000 83 A55 0.00495 0.00887 0.000001000.00000 84 A56 -0.02760 0.00729 0.000001000.00000 85 A57 -0.17076 0.17958 0.000001000.00000 86 A58 -0.15895 0.15063 0.000001000.00000 87 A59 -0.02991 -0.01849 0.000001000.00000 88 A60 -0.14187 0.11498 0.000001000.00000 89 D1 0.12541 -0.11238 0.000001000.00000 90 D2 0.02692 -0.04564 0.000001000.00000 91 D3 -0.05281 0.01301 0.000001000.00000 92 D4 0.03394 -0.06891 0.000001000.00000 93 D5 0.16743 -0.11927 0.000001000.00000 94 D6 0.06894 -0.05253 0.000001000.00000 95 D7 -0.01079 0.00611 0.000001000.00000 96 D8 0.07596 -0.07581 0.000001000.00000 97 D9 -0.00911 -0.00152 0.000001000.00000 98 D10 0.03686 -0.00977 0.000001000.00000 99 D11 -0.04850 0.00254 0.000001000.00000 100 D12 -0.00253 -0.00571 0.000001000.00000 101 D13 -0.12155 0.12108 0.000001000.00000 102 D14 -0.12213 0.10128 0.000001000.00000 103 D15 -0.11277 0.09809 0.000001000.00000 104 D16 -0.04246 0.04892 0.000001000.00000 105 D17 -0.04303 0.02911 0.000001000.00000 106 D18 -0.03367 0.02593 0.000001000.00000 107 D19 0.05136 -0.00455 0.000001000.00000 108 D20 0.05079 -0.02435 0.000001000.00000 109 D21 0.06015 -0.02754 0.000001000.00000 110 D22 -0.03546 0.02747 0.000001000.00000 111 D23 -0.03604 0.00767 0.000001000.00000 112 D24 -0.02668 0.00448 0.000001000.00000 113 D25 0.02815 0.02174 0.000001000.00000 114 D26 -0.01211 0.01698 0.000001000.00000 115 D27 -0.01857 0.05504 0.000001000.00000 116 D28 0.04879 -0.00030 0.000001000.00000 117 D29 0.00853 -0.00507 0.000001000.00000 118 D30 0.00207 0.03300 0.000001000.00000 119 D31 0.03039 0.02413 0.000001000.00000 120 D32 -0.00987 0.01936 0.000001000.00000 121 D33 -0.01633 0.05743 0.000001000.00000 122 D34 -0.01842 0.05879 0.000001000.00000 123 D35 -0.02658 0.04180 0.000001000.00000 124 D36 0.00296 0.04631 0.000001000.00000 125 D37 0.00819 -0.01683 0.000001000.00000 126 D38 0.01122 -0.03288 0.000001000.00000 127 D39 0.02601 -0.03701 0.000001000.00000 128 D40 0.00730 -0.00777 0.000001000.00000 129 D41 0.01033 -0.02383 0.000001000.00000 130 D42 0.02512 -0.02796 0.000001000.00000 131 D43 -0.00402 -0.00435 0.000001000.00000 132 D44 -0.00099 -0.02040 0.000001000.00000 133 D45 0.01380 -0.02453 0.000001000.00000 134 D46 0.10413 -0.08057 0.000001000.00000 135 D47 0.03876 -0.03148 0.000001000.00000 136 D48 -0.04535 0.04186 0.000001000.00000 137 D49 0.03100 -0.00074 0.000001000.00000 138 D50 0.10131 -0.06409 0.000001000.00000 139 D51 0.03594 -0.01500 0.000001000.00000 140 D52 -0.04817 0.05833 0.000001000.00000 141 D53 0.02818 0.01574 0.000001000.00000 142 D54 0.10349 -0.04975 0.000001000.00000 143 D55 0.03812 -0.00065 0.000001000.00000 144 D56 -0.04599 0.07268 0.000001000.00000 145 D57 0.03036 0.03009 0.000001000.00000 146 D58 -0.00771 -0.02225 0.000001000.00000 147 D59 0.00251 -0.04439 0.000001000.00000 148 D60 0.00533 -0.02877 0.000001000.00000 149 D61 -0.10741 0.10290 0.000001000.00000 150 D62 -0.15620 0.11433 0.000001000.00000 151 D63 -0.01939 0.05484 0.000001000.00000 152 D64 -0.06818 0.06628 0.000001000.00000 153 D65 0.04521 -0.02199 0.000001000.00000 154 D66 -0.00358 -0.01056 0.000001000.00000 155 D67 -0.01632 0.06747 0.000001000.00000 156 D68 -0.06512 0.07891 0.000001000.00000 157 D69 -0.02813 0.01156 0.000001000.00000 158 D70 -0.05635 0.02319 0.000001000.00000 159 D71 -0.01855 0.00782 0.000001000.00000 160 D72 -0.01398 -0.02166 0.000001000.00000 161 D73 -0.04220 -0.01003 0.000001000.00000 162 D74 -0.00440 -0.02539 0.000001000.00000 163 D75 -0.01806 -0.00350 0.000001000.00000 164 D76 -0.04629 0.00813 0.000001000.00000 165 D77 -0.00849 -0.00724 0.000001000.00000 166 D78 0.00911 -0.00126 0.000001000.00000 167 D79 -0.00511 -0.01770 0.000001000.00000 168 D80 -0.00597 -0.02942 0.000001000.00000 169 D81 -0.02019 -0.04587 0.000001000.00000 170 D82 -0.02476 0.01006 0.000001000.00000 171 D83 -0.03898 -0.00638 0.000001000.00000 172 D84 -0.02187 -0.00676 0.000001000.00000 173 D85 -0.02917 -0.00341 0.000001000.00000 174 D86 -0.01138 0.02422 0.000001000.00000 175 D87 -0.01868 0.02757 0.000001000.00000 176 D88 0.15556 -0.16629 0.000001000.00000 177 D89 0.14825 -0.16294 0.000001000.00000 178 D90 0.00932 -0.00562 0.000001000.00000 179 D91 0.04469 -0.03398 0.000001000.00000 180 D92 0.17769 -0.13999 0.000001000.00000 181 D93 -0.02870 0.00771 0.000001000.00000 182 D94 0.00668 -0.02065 0.000001000.00000 183 D95 0.13968 -0.12666 0.000001000.00000 184 D96 -0.18477 0.18157 0.000001000.00000 185 D97 -0.14940 0.15321 0.000001000.00000 186 D98 -0.01639 0.04721 0.000001000.00000 187 D99 -0.06449 0.05578 0.000001000.00000 188 D100 0.12346 -0.14340 0.000001000.00000 189 D101 0.01117 -0.01677 0.000001000.00000 190 D102 0.01709 -0.01932 0.000001000.00000 191 D103 -0.00756 0.00395 0.000001000.00000 192 D104 -0.02258 0.02557 0.000001000.00000 193 D105 0.01299 0.00721 0.000001000.00000 194 D106 0.00051 0.01094 0.000001000.00000 195 D107 -0.15173 0.12631 0.000001000.00000 196 D108 0.03204 -0.01997 0.000001000.00000 197 D109 0.01957 -0.01624 0.000001000.00000 198 D110 -0.13268 0.09913 0.000001000.00000 199 D111 -0.09985 0.08312 0.000001000.00000 200 D112 -0.16077 0.08890 0.000001000.00000 201 D113 0.06133 -0.03777 0.000001000.00000 202 D114 0.00042 -0.03199 0.000001000.00000 203 D115 0.01193 0.02281 0.000001000.00000 204 D116 0.12968 -0.05641 0.000001000.00000 RFO step: Lambda0=4.243827779D-05 Lambda=-3.20939131D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.03726138 RMS(Int)= 0.00144051 Iteration 2 RMS(Cart)= 0.00132211 RMS(Int)= 0.00070017 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00070016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 -0.00325 0.00000 -0.00650 -0.00637 2.62847 R2 2.63804 0.00003 0.00000 -0.00313 -0.00326 2.63478 R3 2.07968 -0.00010 0.00000 0.00013 0.00013 2.07980 R4 2.81636 0.00012 0.00000 -0.00326 -0.00384 2.81252 R5 4.15363 -0.00105 0.00000 -0.06271 -0.06007 4.09356 R6 2.08286 -0.00031 0.00000 -0.00021 -0.00021 2.08264 R7 4.45450 -0.00008 0.00000 0.07742 0.07571 4.53021 R8 2.87850 -0.00007 0.00000 -0.00595 -0.00720 2.87130 R9 2.12825 0.00002 0.00000 -0.00013 -0.00013 2.12812 R10 2.12180 0.00010 0.00000 -0.00085 -0.00085 2.12094 R11 2.80224 0.00452 0.00000 0.04070 0.04038 2.84262 R12 2.12747 0.00018 0.00000 0.00034 0.00034 2.12781 R13 2.12183 0.00089 0.00000 -0.00336 -0.00349 2.11834 R14 2.64783 -0.00538 0.00000 -0.02979 -0.03004 2.61779 R15 4.00294 -0.00047 0.00000 0.08546 0.08529 4.08823 R16 2.08333 0.00085 0.00000 0.00000 0.00000 2.08333 R17 4.45247 0.00194 0.00000 0.08647 0.08558 4.53805 R18 2.07924 -0.00024 0.00000 0.00075 0.00075 2.08000 R19 2.80598 -0.00052 0.00000 0.01709 0.01759 2.82357 R20 2.66456 0.00065 0.00000 0.00908 0.01126 2.67582 R21 2.07524 -0.00309 0.00000 -0.02223 -0.02121 2.05403 R22 2.66224 0.00114 0.00000 -0.00225 -0.00272 2.65952 R23 2.30628 0.00004 0.00000 0.00013 0.00013 2.30641 R24 2.66185 -0.00058 0.00000 -0.00922 -0.01003 2.65182 R25 2.82012 -0.00004 0.00000 -0.00848 -0.00855 2.81157 R26 2.30592 0.00036 0.00000 0.00108 0.00108 2.30700 R27 2.04860 0.00557 0.00000 0.02355 0.02453 2.07312 R28 4.03155 0.00193 0.00000 0.14161 0.14183 4.17338 A1 2.06464 0.00071 0.00000 0.00243 0.00232 2.06696 A2 2.10596 -0.00038 0.00000 -0.00152 -0.00162 2.10435 A3 2.10322 -0.00039 0.00000 -0.00390 -0.00393 2.09930 A4 2.10838 -0.00010 0.00000 -0.00626 -0.00679 2.10159 A5 1.65013 0.00008 0.00000 0.05044 0.05134 1.70148 A6 2.09911 0.00006 0.00000 -0.00810 -0.00784 2.09127 A7 2.12896 -0.00064 0.00000 0.03841 0.03844 2.16740 A8 1.63580 0.00087 0.00000 0.00345 0.00342 1.63922 A9 2.02563 -0.00016 0.00000 0.00297 0.00248 2.02811 A10 1.43141 0.00116 0.00000 0.01581 0.01588 1.44728 A11 1.72284 -0.00034 0.00000 -0.02171 -0.02220 1.70063 A12 1.42378 0.00004 0.00000 -0.02047 -0.02049 1.40329 A13 1.99015 -0.00051 0.00000 -0.00925 -0.00916 1.98100 A14 1.87651 0.00019 0.00000 0.00092 0.00112 1.87763 A15 1.91604 0.00019 0.00000 0.00408 0.00380 1.91984 A16 1.90276 0.00012 0.00000 0.00077 0.00049 1.90325 A17 1.91722 0.00018 0.00000 0.00227 0.00249 1.91970 A18 1.85592 -0.00015 0.00000 0.00189 0.00190 1.85781 A19 1.97652 -0.00048 0.00000 0.00313 0.00318 1.97970 A20 1.90733 -0.00016 0.00000 -0.00456 -0.00459 1.90274 A21 1.91406 0.00086 0.00000 0.01515 0.01494 1.92899 A22 1.87914 0.00049 0.00000 -0.00417 -0.00428 1.87487 A23 1.92118 -0.00055 0.00000 -0.00524 -0.00520 1.91598 A24 1.86175 -0.00015 0.00000 -0.00528 -0.00510 1.85665 A25 2.10042 -0.00076 0.00000 -0.01140 -0.01129 2.08913 A26 1.65164 0.00022 0.00000 -0.01402 -0.01415 1.63749 A27 2.03123 0.00005 0.00000 -0.00761 -0.00809 2.02314 A28 1.41231 -0.00021 0.00000 0.01337 0.01326 1.42557 A29 1.70494 -0.00019 0.00000 -0.00163 -0.00174 1.70320 A30 2.06938 0.00069 0.00000 0.03478 0.03457 2.10395 A31 2.18272 0.00100 0.00000 -0.00637 -0.00663 2.17609 A32 1.73568 -0.00001 0.00000 -0.02290 -0.02314 1.71254 A33 1.47446 -0.00077 0.00000 -0.04792 -0.04761 1.42686 A34 2.06028 0.00071 0.00000 0.00348 0.00306 2.06335 A35 2.10461 -0.00026 0.00000 -0.00575 -0.00559 2.09902 A36 2.10570 -0.00043 0.00000 0.00144 0.00167 2.10736 A37 1.82456 -0.00033 0.00000 -0.09650 -0.09762 1.72694 A38 1.86121 -0.00040 0.00000 0.00158 -0.00149 1.85972 A39 1.47105 0.00104 0.00000 0.07337 0.07277 1.54383 A40 1.87916 -0.00116 0.00000 -0.03386 -0.03506 1.84410 A41 2.11509 -0.00023 0.00000 -0.00465 -0.00251 2.11258 A42 2.18965 0.00128 0.00000 0.04667 0.04505 2.23470 A43 1.89726 0.00079 0.00000 0.01969 0.02045 1.91771 A44 2.35780 -0.00055 0.00000 -0.01334 -0.01370 2.34410 A45 2.02799 -0.00023 0.00000 -0.00640 -0.00680 2.02119 A46 1.88656 -0.00032 0.00000 -0.00588 -0.00663 1.87993 A47 1.90552 -0.00026 0.00000 -0.00158 -0.00168 1.90384 A48 2.02761 0.00020 0.00000 0.00158 0.00161 2.02923 A49 2.35000 0.00007 0.00000 0.00007 0.00011 2.35011 A50 1.89368 0.00018 0.00000 -0.00522 -0.00415 1.88953 A51 1.78155 -0.00097 0.00000 -0.05216 -0.05261 1.72894 A52 1.54666 -0.00004 0.00000 0.00014 -0.00050 1.54616 A53 1.85597 0.00095 0.00000 0.02217 0.02166 1.87762 A54 2.18206 -0.00033 0.00000 0.01902 0.01906 2.20112 A55 2.10946 -0.00025 0.00000 -0.01325 -0.01439 2.09507 A56 1.74607 0.00044 0.00000 -0.00200 -0.00269 1.74337 A57 1.18853 -0.00033 0.00000 -0.06252 -0.06116 1.12737 A58 1.11697 -0.00114 0.00000 0.00396 0.00419 1.12116 A59 0.99190 0.00054 0.00000 -0.02104 -0.02048 0.97142 A60 1.88377 -0.00089 0.00000 -0.04254 -0.04220 1.84157 D1 0.53052 0.00123 0.00000 0.04776 0.04783 0.57836 D2 -1.16385 0.00017 0.00000 0.01387 0.01365 -1.15021 D3 -2.95884 0.00050 0.00000 0.01007 0.01003 -2.94882 D4 -1.22283 0.00016 0.00000 0.00286 0.00244 -1.22038 D5 -2.75692 0.00074 0.00000 0.02424 0.02438 -2.73254 D6 1.83189 -0.00032 0.00000 -0.00965 -0.00981 1.82208 D7 0.03690 0.00002 0.00000 -0.01345 -0.01343 0.02347 D8 1.77292 -0.00033 0.00000 -0.02066 -0.02101 1.75191 D9 0.02572 -0.00038 0.00000 -0.02784 -0.02790 -0.00218 D10 2.99855 -0.00034 0.00000 -0.03319 -0.03332 2.96523 D11 -2.97026 0.00011 0.00000 -0.00456 -0.00471 -2.97498 D12 0.00257 0.00015 0.00000 -0.00992 -0.01013 -0.00756 D13 -0.50084 -0.00027 0.00000 -0.02960 -0.02962 -0.53047 D14 1.61081 -0.00031 0.00000 -0.03385 -0.03400 1.57681 D15 -2.66046 -0.00028 0.00000 -0.02900 -0.02915 -2.68961 D16 1.20161 0.00034 0.00000 0.03077 0.03160 1.23320 D17 -2.96993 0.00031 0.00000 0.02652 0.02722 -2.94271 D18 -0.95801 0.00034 0.00000 0.03138 0.03207 -0.92594 D19 2.97456 0.00039 0.00000 0.00859 0.00876 2.98333 D20 -1.19697 0.00035 0.00000 0.00434 0.00438 -1.19259 D21 0.81494 0.00038 0.00000 0.00920 0.00924 0.82418 D22 1.63921 -0.00033 0.00000 0.02430 0.02429 1.66349 D23 -2.53233 -0.00037 0.00000 0.02005 0.01991 -2.51242 D24 -0.52041 -0.00034 0.00000 0.02490 0.02476 -0.49565 D25 -0.92563 0.00021 0.00000 0.02918 0.02762 -0.89801 D26 1.06187 -0.00140 0.00000 -0.05083 -0.05083 1.01104 D27 -3.03354 0.00021 0.00000 0.01987 0.02027 -3.01327 D28 -3.04321 0.00019 0.00000 0.02876 0.02664 -3.01656 D29 -1.05571 -0.00143 0.00000 -0.05124 -0.05180 -1.10751 D30 1.13207 0.00019 0.00000 0.01946 0.01930 1.15137 D31 1.19641 0.00022 0.00000 0.02831 0.02672 1.22314 D32 -3.09927 -0.00139 0.00000 -0.05170 -0.05172 3.13219 D33 -0.91150 0.00023 0.00000 0.01901 0.01938 -0.89212 D34 0.12708 0.00020 0.00000 0.02596 0.02691 0.15399 D35 -1.99290 -0.00029 0.00000 0.01490 0.01477 -1.97814 D36 2.23107 0.00017 0.00000 0.01078 0.01136 2.24243 D37 -0.04061 -0.00001 0.00000 0.00682 0.00717 -0.03344 D38 2.05402 0.00019 0.00000 0.00039 0.00061 2.05463 D39 -2.19408 0.00040 0.00000 0.00005 0.00031 -2.19378 D40 -2.13759 -0.00001 0.00000 0.01117 0.01138 -2.12622 D41 -0.04296 0.00019 0.00000 0.00474 0.00482 -0.03814 D42 1.99212 0.00040 0.00000 0.00440 0.00451 1.99664 D43 2.11837 0.00000 0.00000 0.00718 0.00741 2.12578 D44 -2.07018 0.00020 0.00000 0.00075 0.00085 -2.06933 D45 -0.03510 0.00041 0.00000 0.00041 0.00055 -0.03456 D46 0.57893 0.00010 0.00000 0.00395 0.00384 0.58278 D47 -1.19619 0.00035 0.00000 0.01681 0.01659 -1.17960 D48 -2.99290 0.00024 0.00000 0.05167 0.05147 -2.94143 D49 -1.61123 -0.00078 0.00000 0.00590 0.00620 -1.60503 D50 -1.53171 0.00027 0.00000 0.01059 0.01057 -1.52113 D51 2.97635 0.00051 0.00000 0.02345 0.02332 2.99968 D52 1.17964 0.00040 0.00000 0.05831 0.05820 1.23784 D53 2.56131 -0.00061 0.00000 0.01254 0.01294 2.57425 D54 2.72848 0.00047 0.00000 0.02200 0.02172 2.75020 D55 0.95336 0.00071 0.00000 0.03486 0.03446 0.98782 D56 -0.84336 0.00060 0.00000 0.06972 0.06935 -0.77401 D57 0.53832 -0.00041 0.00000 0.02395 0.02408 0.56239 D58 1.58183 0.00009 0.00000 -0.00712 -0.00682 1.57501 D59 -0.60386 0.00047 0.00000 -0.01806 -0.01776 -0.62162 D60 -2.63776 0.00027 0.00000 -0.00747 -0.00726 -2.64502 D61 -0.59672 0.00008 0.00000 0.00905 0.00912 -0.58760 D62 2.71374 0.00003 0.00000 0.01513 0.01529 2.72904 D63 1.14838 0.00005 0.00000 -0.01129 -0.01123 1.13716 D64 -1.82434 -0.00001 0.00000 -0.00521 -0.00505 -1.82939 D65 2.98433 0.00011 0.00000 -0.02916 -0.02980 2.95453 D66 0.01161 0.00006 0.00000 -0.02308 -0.02363 -0.01202 D67 1.16261 -0.00011 0.00000 0.01401 0.01383 1.17645 D68 -1.81011 -0.00017 0.00000 0.02009 0.02001 -1.79010 D69 1.16443 -0.00074 0.00000 -0.04083 -0.04074 1.12369 D70 3.11957 -0.00004 0.00000 -0.04134 -0.04100 3.07856 D71 -1.04646 -0.00041 0.00000 -0.06023 -0.06015 -1.10661 D72 -0.95602 0.00003 0.00000 -0.02594 -0.02605 -0.98207 D73 0.99911 0.00072 0.00000 -0.02645 -0.02632 0.97280 D74 3.11627 0.00036 0.00000 -0.04534 -0.04546 3.07081 D75 -3.06386 -0.00064 0.00000 -0.05600 -0.05581 -3.11967 D76 -1.10873 0.00006 0.00000 -0.05650 -0.05607 -1.16480 D77 1.00843 -0.00031 0.00000 -0.07540 -0.07521 0.93321 D78 2.07867 -0.00045 0.00000 -0.06078 -0.06074 2.01793 D79 -0.30760 0.00029 0.00000 -0.00606 -0.00597 -0.31357 D80 -0.03066 0.00041 0.00000 -0.05477 -0.05470 -0.08535 D81 -2.41693 0.00115 0.00000 -0.00005 0.00007 -2.41685 D82 -2.14724 -0.00018 0.00000 -0.06011 -0.06072 -2.20795 D83 1.74968 0.00056 0.00000 -0.00538 -0.00595 1.74373 D84 1.99772 -0.00108 0.00000 -0.05495 -0.05263 1.94508 D85 -1.16299 -0.00070 0.00000 -0.05795 -0.05608 -1.21907 D86 0.02295 0.00001 0.00000 0.00156 0.00051 0.02346 D87 -3.13776 0.00039 0.00000 -0.00144 -0.00294 -3.14070 D88 -2.67793 -0.00010 0.00000 -0.02740 -0.02645 -2.70438 D89 0.44454 0.00028 0.00000 -0.03041 -0.02989 0.41465 D90 -0.05782 0.00038 0.00000 0.03916 0.03940 -0.01842 D91 -1.96277 0.00098 0.00000 0.09060 0.09130 -1.87146 D92 1.71782 0.00030 0.00000 0.04451 0.04476 1.76258 D93 1.89218 -0.00070 0.00000 -0.08545 -0.08526 1.80693 D94 -0.01276 -0.00011 0.00000 -0.03400 -0.03335 -0.04612 D95 -2.61537 -0.00078 0.00000 -0.08009 -0.07990 -2.69527 D96 -1.71397 -0.00112 0.00000 -0.07274 -0.07338 -1.78735 D97 2.66427 -0.00052 0.00000 -0.02129 -0.02147 2.64280 D98 0.06166 -0.00120 0.00000 -0.06738 -0.06802 -0.00635 D99 -1.80734 -0.00023 0.00000 0.06916 0.07045 -1.73689 D100 1.85670 0.00039 0.00000 0.05915 0.06185 1.91855 D101 -0.02368 0.00008 0.00000 0.03363 0.03436 0.01068 D102 3.13295 -0.00021 0.00000 0.03615 0.03726 -3.11298 D103 0.01581 -0.00017 0.00000 -0.05551 -0.05548 -0.03967 D104 -3.11594 -0.00028 0.00000 -0.06126 -0.06119 3.10606 D105 -1.98467 0.00003 0.00000 0.07550 0.07549 -1.90918 D106 -0.00142 0.00017 0.00000 0.05619 0.05651 0.05509 D107 2.62846 0.00075 0.00000 0.11140 0.11130 2.73976 D108 1.14450 0.00016 0.00000 0.08276 0.08270 1.22720 D109 3.12774 0.00030 0.00000 0.06345 0.06373 -3.09172 D110 -0.52556 0.00089 0.00000 0.11867 0.11851 -0.40704 D111 -1.95052 -0.00011 0.00000 0.00158 0.00066 -1.94986 D112 -1.30310 0.00054 0.00000 0.02472 0.02288 -1.28022 D113 1.80220 -0.00119 0.00000 -0.06251 -0.06288 1.73932 D114 2.44962 -0.00055 0.00000 -0.03937 -0.04066 2.40896 D115 0.41260 0.00015 0.00000 0.01618 0.01615 0.42875 D116 -0.29182 0.00020 0.00000 -0.02316 -0.02314 -0.31496 Item Value Threshold Converged? Maximum Force 0.005568 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.253003 0.001800 NO RMS Displacement 0.037615 0.001200 NO Predicted change in Energy=-2.027315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372534 -0.659870 0.538297 2 6 0 1.367609 -1.361966 -0.133684 3 6 0 2.740969 -0.799690 -0.246954 4 6 0 2.773472 0.719127 -0.275144 5 6 0 1.407564 1.347553 -0.228898 6 6 0 0.393395 0.733312 0.487454 7 6 0 0.806817 -0.789722 -2.146283 8 6 0 -0.642920 -1.147614 -2.094179 9 8 0 -1.426119 0.020852 -2.138296 10 6 0 -0.553867 1.116231 -2.230644 11 6 0 0.849911 0.624922 -2.190306 12 1 0 -0.496531 -1.186835 0.960577 13 1 0 1.275905 -2.452401 -0.264595 14 1 0 3.331723 -1.163555 0.640083 15 1 0 3.250315 -1.211363 -1.158422 16 1 0 3.345967 1.090584 0.620467 17 1 0 3.328315 1.083646 -1.178397 18 1 0 1.366787 2.428120 -0.443628 19 1 0 -0.462305 1.315006 0.862848 20 1 0 1.544964 -1.494266 -2.520735 21 8 0 -1.260124 -2.199354 -2.044007 22 8 0 -1.075622 2.216464 -2.318014 23 1 0 1.657432 1.234339 -2.614613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390925 0.000000 3 C 2.499130 1.488322 0.000000 4 C 2.885796 2.515434 1.519426 0.000000 5 C 2.385292 2.711486 2.527637 1.504249 0.000000 6 C 1.394265 2.392717 2.898371 2.499305 1.385276 7 C 2.722579 2.166219 2.710810 3.105723 2.933463 8 C 2.863384 2.816330 3.870917 4.297132 3.729559 9 O 3.295859 3.706154 4.649203 4.647095 3.665474 10 C 3.417570 3.772369 4.296710 3.879801 2.812065 11 C 3.053498 2.906102 3.063044 2.716028 2.163399 12 H 1.100585 2.168663 3.476985 3.981535 3.385787 13 H 2.161917 1.102087 2.208660 3.507336 3.802402 14 H 3.003474 2.120336 1.126154 2.166512 3.280729 15 H 3.385945 2.148802 1.122356 2.175856 3.287522 16 H 3.451397 3.240007 2.166005 1.125989 2.131868 17 H 3.837124 3.304059 2.181631 1.120977 2.158815 18 H 3.389454 3.802738 3.513662 2.219867 1.102451 19 H 2.168508 3.392321 3.995569 3.481430 2.165497 20 H 3.380604 2.397284 2.661380 3.383936 3.653400 21 O 3.421093 3.354927 4.604042 5.283588 4.794969 22 O 4.304529 4.852406 5.287045 4.607696 3.359408 23 H 3.896130 3.602750 3.304109 2.642746 2.401435 6 7 8 9 10 6 C 0.000000 7 C 3.070362 0.000000 8 C 3.358074 1.494169 0.000000 9 O 3.273041 2.375521 1.407359 0.000000 10 C 2.903789 2.343338 2.269701 1.403284 0.000000 11 C 2.718557 1.415985 2.319411 2.355402 1.487818 12 H 2.168590 3.392491 3.058513 3.453355 3.935898 13 H 3.390158 2.554466 2.954951 4.114447 4.466380 14 H 3.500739 3.778722 4.824337 5.635537 5.341938 15 H 3.827880 2.669145 4.004621 4.934323 4.586846 16 H 2.977082 4.199731 5.318839 5.614972 4.830962 17 H 3.392867 3.286984 4.646276 4.965438 4.022390 18 H 2.164897 3.683356 4.421438 4.057975 2.933154 19 H 1.100687 3.885283 3.852418 3.407439 3.101223 20 H 3.916301 1.086948 2.255871 3.356959 3.362132 21 O 4.212238 2.503951 1.220498 2.228398 3.395104 22 O 3.496914 3.551088 3.399170 2.230664 1.220810 23 H 3.386981 2.244928 3.352040 3.347792 2.247493 11 12 13 14 15 11 C 0.000000 12 H 3.876008 0.000000 13 H 3.655099 2.498847 0.000000 14 H 4.167631 3.841717 2.589586 0.000000 15 H 3.193536 4.304604 2.497478 1.800982 0.000000 16 H 3.787821 4.479632 4.197765 2.254269 2.910766 17 H 2.716040 4.935559 4.189397 2.890812 2.296421 18 H 2.563117 4.302517 4.884650 4.235037 4.159862 19 H 3.394094 2.503983 4.299519 4.537350 4.924594 20 H 2.254604 4.047438 2.465884 3.645909 2.200944 21 O 3.528482 3.261257 3.108341 5.418698 4.701537 22 O 2.501398 4.760983 5.616450 6.292818 5.639892 23 H 1.097049 4.825311 4.388644 4.375636 3.261783 16 17 18 19 20 16 H 0.000000 17 H 1.798964 0.000000 18 H 2.615045 2.488994 0.000000 19 H 3.822572 4.311497 2.508282 0.000000 20 H 4.448844 3.409962 4.441985 4.834229 0.000000 21 O 6.256132 5.707989 5.556563 4.630016 2.931371 22 O 5.427037 4.687927 3.086014 3.362539 4.547316 23 H 3.652063 2.208455 2.494547 4.073393 2.732535 21 22 23 21 O 0.000000 22 O 4.428156 0.000000 23 H 4.541802 2.919268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855628 -0.730903 -1.420044 2 6 0 -1.323784 -1.347713 -0.264602 3 6 0 -2.395789 -0.710842 0.547989 4 6 0 -2.382819 0.807227 0.485123 5 6 0 -1.260773 1.361716 -0.349333 6 6 0 -0.822449 0.662340 -1.461868 7 6 0 0.266110 -0.708525 1.060609 8 6 0 1.438857 -1.142489 0.242757 9 8 0 2.134317 -0.015018 -0.232430 10 6 0 1.476634 1.126887 0.249974 11 6 0 0.277345 0.706939 1.023894 12 1 0 -0.374019 -1.321573 -2.214053 13 1 0 -1.192521 -2.433825 -0.131462 14 1 0 -3.384460 -1.086290 0.160958 15 1 0 -2.322240 -1.051332 1.614919 16 1 0 -3.349196 1.163921 0.030440 17 1 0 -2.339215 1.242939 1.517036 18 1 0 -1.090606 2.447869 -0.267399 19 1 0 -0.308186 1.180522 -2.285599 20 1 0 -0.152752 -1.355334 1.827191 21 8 0 1.908177 -2.225730 -0.066989 22 8 0 1.977200 2.201809 -0.040459 23 1 0 -0.150562 1.376792 1.780008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564437 0.8641342 0.6567187 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 469.1718398267 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001792 0.004599 0.005149 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506834389001E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061599 -0.004732089 0.000951334 2 6 0.000056614 -0.002468790 -0.000203469 3 6 0.001246811 -0.000368810 0.000390692 4 6 -0.007584508 0.006024850 0.001517270 5 6 0.015210557 0.000190632 -0.003443648 6 6 -0.004773272 0.001731384 0.002285101 7 6 -0.011572024 0.015387472 0.005353434 8 6 0.001849671 -0.005402869 -0.002956800 9 8 -0.000761335 -0.002307600 -0.000544011 10 6 0.002234794 0.002643623 0.002498931 11 6 0.005434795 -0.005782813 -0.005301913 12 1 -0.000308028 -0.000189994 0.000142627 13 1 0.000122691 -0.000565871 0.000354124 14 1 0.000077062 -0.000158086 0.000071401 15 1 0.000514759 -0.000166266 -0.000010612 16 1 -0.000550315 0.000356138 -0.000060455 17 1 0.000205988 -0.000427593 -0.000517551 18 1 -0.000074713 -0.000383217 0.000105587 19 1 -0.000355269 0.000137495 0.000376868 20 1 0.002031793 -0.000693998 -0.001873559 21 8 -0.000344343 -0.001577790 0.000578140 22 8 0.000145199 0.000868033 -0.000430214 23 1 -0.001745328 -0.002113839 0.000716720 ------------------------------------------------------------------- Cartesian Forces: Max 0.015387472 RMS 0.003771321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007365844 RMS 0.001252642 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 --- -0.03612 -0.00049 0.00174 0.00498 0.00639 Eigenvalues --- 0.00832 0.00970 0.01040 0.01123 0.01408 Eigenvalues --- 0.01544 0.01716 0.01885 0.02031 0.02224 Eigenvalues --- 0.02258 0.02491 0.02719 0.02917 0.03170 Eigenvalues --- 0.03277 0.03341 0.03507 0.03658 0.03928 Eigenvalues --- 0.04044 0.04311 0.05035 0.05085 0.06779 Eigenvalues --- 0.07243 0.07853 0.08145 0.09621 0.09930 Eigenvalues --- 0.10073 0.12299 0.13633 0.15158 0.19048 Eigenvalues --- 0.19714 0.24736 0.25239 0.26305 0.28904 Eigenvalues --- 0.31029 0.31230 0.31946 0.32304 0.32808 Eigenvalues --- 0.33179 0.34832 0.35526 0.35692 0.35751 Eigenvalues --- 0.37186 0.37825 0.39733 0.42898 0.52076 Eigenvalues --- 0.63432 1.16263 1.170651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D96 A57 D88 1 0.46510 0.42111 0.17663 0.17188 -0.16711 D89 D97 A58 A39 D92 1 -0.16313 0.15301 0.14856 -0.14428 -0.14197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 -0.01879 0.00050 -0.03612 2 R2 -0.02791 0.05977 0.00218 -0.00049 3 R3 -0.00332 0.00107 0.00017 0.00174 4 R4 0.02048 -0.02811 -0.00002 0.00498 5 R5 -0.34884 0.46510 -0.00037 0.00639 6 R6 0.00767 -0.00387 -0.00017 0.00832 7 R7 -0.03920 0.12723 0.00036 0.00970 8 R8 -0.01134 -0.01276 0.00044 0.01040 9 R9 -0.00328 0.00185 -0.00001 0.01123 10 R10 -0.00149 -0.00035 0.00023 0.01408 11 R11 -0.00675 0.00609 0.00068 0.01544 12 R12 -0.00321 0.00460 0.00105 0.01716 13 R13 -0.00841 0.01155 0.00026 0.01885 14 R14 0.05280 -0.07830 0.00132 0.02031 15 R15 -0.35909 0.42111 -0.00090 0.02224 16 R16 0.00751 -0.00904 0.00169 0.02258 17 R17 -0.03306 0.12940 -0.00114 0.02491 18 R18 -0.00336 0.00327 0.00072 0.02719 19 R19 0.01264 0.00967 -0.00064 0.02917 20 R20 0.09358 -0.06009 -0.00103 0.03170 21 R21 0.01638 -0.04583 0.00017 0.03277 22 R22 -0.01319 -0.01096 -0.00081 0.03341 23 R23 -0.00035 -0.00117 -0.00163 0.03507 24 R24 -0.01281 -0.00784 -0.00074 0.03658 25 R25 0.01340 0.00775 -0.00099 0.03928 26 R26 -0.00050 -0.00093 0.00160 0.04044 27 R27 0.01700 -0.07749 0.00132 0.04311 28 R28 0.19770 0.05992 0.00004 0.05035 29 A1 -0.01544 0.00712 0.00128 0.05085 30 A2 -0.00394 0.01239 -0.00037 0.06779 31 A3 0.02624 -0.02048 0.00029 0.07243 32 A4 -0.03649 0.03465 0.00015 0.07853 33 A5 0.02452 -0.04729 -0.00227 0.08145 34 A6 -0.01536 0.01943 -0.00263 0.09621 35 A7 0.03625 -0.07806 -0.00092 0.09930 36 A8 0.07007 -0.03491 -0.00243 0.10073 37 A9 -0.00445 -0.01255 -0.00184 0.12299 38 A10 0.05872 -0.00790 0.00219 0.13633 39 A11 0.05711 -0.02882 0.00392 0.15158 40 A12 0.05339 -0.02898 -0.00487 0.19048 41 A13 -0.01207 0.01423 -0.00972 0.19714 42 A14 0.00676 -0.00304 -0.00356 0.24736 43 A15 -0.00493 -0.00565 0.00267 0.25239 44 A16 0.00225 -0.02054 0.00094 0.26305 45 A17 0.00338 0.01223 -0.00062 0.28904 46 A18 0.00591 0.00136 -0.00249 0.31029 47 A19 -0.00625 0.00705 -0.00278 0.31230 48 A20 0.00409 -0.01058 -0.00129 0.31946 49 A21 0.01000 0.01940 0.00036 0.32304 50 A22 0.00458 -0.01032 -0.00204 0.32808 51 A23 -0.01758 0.00028 0.00234 0.33179 52 A24 0.00603 -0.00789 0.00311 0.34832 53 A25 -0.02902 0.04493 -0.00242 0.35526 54 A26 0.07104 -0.03126 0.00102 0.35692 55 A27 -0.00753 -0.00179 0.00287 0.35751 56 A28 0.06217 -0.01503 -0.00189 0.37186 57 A29 0.02750 -0.03474 0.00170 0.37825 58 A30 -0.02094 0.00259 0.00494 0.39733 59 A31 0.03757 -0.07101 0.00310 0.42898 60 A32 0.05110 -0.05140 -0.00185 0.52076 61 A33 0.04507 -0.03083 0.00366 0.63432 62 A34 -0.01754 0.00182 -0.00021 1.16263 63 A35 0.02756 -0.01758 0.00200 1.17065 64 A36 -0.00248 0.01423 0.000001000.00000 65 A37 -0.00282 0.02298 0.000001000.00000 66 A38 0.01090 -0.03507 0.000001000.00000 67 A39 0.14268 -0.14428 0.000001000.00000 68 A40 -0.01918 -0.00093 0.000001000.00000 69 A41 0.01683 -0.00871 0.000001000.00000 70 A42 -0.07150 0.08762 0.000001000.00000 71 A43 0.01780 0.01071 0.000001000.00000 72 A44 -0.01133 -0.00760 0.000001000.00000 73 A45 -0.00659 -0.00304 0.000001000.00000 74 A46 0.00576 -0.02192 0.000001000.00000 75 A47 0.01869 0.00888 0.000001000.00000 76 A48 -0.00688 -0.00152 0.000001000.00000 77 A49 -0.01174 -0.00745 0.000001000.00000 78 A50 0.00566 -0.00861 0.000001000.00000 79 A51 -0.01194 0.02308 0.000001000.00000 80 A52 0.14944 -0.11330 0.000001000.00000 81 A53 -0.02226 0.00245 0.000001000.00000 82 A54 -0.06918 0.04868 0.000001000.00000 83 A55 0.01647 0.00267 0.000001000.00000 84 A56 -0.02650 0.00584 0.000001000.00000 85 A57 -0.15309 0.17188 0.000001000.00000 86 A58 -0.15928 0.14856 0.000001000.00000 87 A59 -0.02534 -0.02049 0.000001000.00000 88 A60 -0.12786 0.10935 0.000001000.00000 89 D1 0.11386 -0.10913 0.000001000.00000 90 D2 0.02425 -0.04663 0.000001000.00000 91 D3 -0.05438 0.01153 0.000001000.00000 92 D4 0.03287 -0.06739 0.000001000.00000 93 D5 0.16222 -0.11761 0.000001000.00000 94 D6 0.07262 -0.05512 0.000001000.00000 95 D7 -0.00602 0.00304 0.000001000.00000 96 D8 0.08123 -0.07588 0.000001000.00000 97 D9 -0.00173 -0.00464 0.000001000.00000 98 D10 0.04624 -0.01294 0.000001000.00000 99 D11 -0.04694 0.00053 0.000001000.00000 100 D12 0.00104 -0.00776 0.000001000.00000 101 D13 -0.11354 0.11762 0.000001000.00000 102 D14 -0.11359 0.09860 0.000001000.00000 103 D15 -0.10541 0.09556 0.000001000.00000 104 D16 -0.04864 0.04714 0.000001000.00000 105 D17 -0.04869 0.02812 0.000001000.00000 106 D18 -0.04051 0.02508 0.000001000.00000 107 D19 0.05086 -0.00519 0.000001000.00000 108 D20 0.05081 -0.02421 0.000001000.00000 109 D21 0.05899 -0.02725 0.000001000.00000 110 D22 -0.04300 0.02902 0.000001000.00000 111 D23 -0.04305 0.01000 0.000001000.00000 112 D24 -0.03487 0.00696 0.000001000.00000 113 D25 0.01918 0.02040 0.000001000.00000 114 D26 0.00043 0.01839 0.000001000.00000 115 D27 -0.02164 0.05196 0.000001000.00000 116 D28 0.03880 -0.00057 0.000001000.00000 117 D29 0.02005 -0.00258 0.000001000.00000 118 D30 -0.00202 0.03099 0.000001000.00000 119 D31 0.02239 0.02270 0.000001000.00000 120 D32 0.00363 0.02069 0.000001000.00000 121 D33 -0.01843 0.05427 0.000001000.00000 122 D34 -0.02270 0.05524 0.000001000.00000 123 D35 -0.03011 0.03984 0.000001000.00000 124 D36 0.00204 0.04416 0.000001000.00000 125 D37 0.00713 -0.01709 0.000001000.00000 126 D38 0.01175 -0.03295 0.000001000.00000 127 D39 0.02720 -0.03765 0.000001000.00000 128 D40 0.00480 -0.00807 0.000001000.00000 129 D41 0.00942 -0.02394 0.000001000.00000 130 D42 0.02487 -0.02864 0.000001000.00000 131 D43 -0.00553 -0.00478 0.000001000.00000 132 D44 -0.00091 -0.02064 0.000001000.00000 133 D45 0.01454 -0.02534 0.000001000.00000 134 D46 0.10384 -0.07992 0.000001000.00000 135 D47 0.03479 -0.02890 0.000001000.00000 136 D48 -0.05749 0.04502 0.000001000.00000 137 D49 0.02927 0.00221 0.000001000.00000 138 D50 0.09943 -0.06393 0.000001000.00000 139 D51 0.03038 -0.01292 0.000001000.00000 140 D52 -0.06189 0.06100 0.000001000.00000 141 D53 0.02487 0.01820 0.000001000.00000 142 D54 0.09889 -0.04912 0.000001000.00000 143 D55 0.02984 0.00190 0.000001000.00000 144 D56 -0.06244 0.07582 0.000001000.00000 145 D57 0.02433 0.03301 0.000001000.00000 146 D58 -0.00527 -0.02369 0.000001000.00000 147 D59 0.00830 -0.04682 0.000001000.00000 148 D60 0.00846 -0.03055 0.000001000.00000 149 D61 -0.10991 0.10316 0.000001000.00000 150 D62 -0.16124 0.11480 0.000001000.00000 151 D63 -0.01664 0.05576 0.000001000.00000 152 D64 -0.06796 0.06741 0.000001000.00000 153 D65 0.05614 -0.02727 0.000001000.00000 154 D66 0.00482 -0.01563 0.000001000.00000 155 D67 -0.01893 0.06776 0.000001000.00000 156 D68 -0.07026 0.07940 0.000001000.00000 157 D69 -0.01785 0.00969 0.000001000.00000 158 D70 -0.04554 0.01945 0.000001000.00000 159 D71 -0.00417 0.00436 0.000001000.00000 160 D72 -0.00634 -0.02466 0.000001000.00000 161 D73 -0.03403 -0.01491 0.000001000.00000 162 D74 0.00734 -0.02999 0.000001000.00000 163 D75 -0.00424 -0.00576 0.000001000.00000 164 D76 -0.03194 0.00400 0.000001000.00000 165 D77 0.00943 -0.01109 0.000001000.00000 166 D78 0.02450 -0.00438 0.000001000.00000 167 D79 -0.00353 -0.01860 0.000001000.00000 168 D80 0.00695 -0.03239 0.000001000.00000 169 D81 -0.02109 -0.04661 0.000001000.00000 170 D82 -0.00924 0.00485 0.000001000.00000 171 D83 -0.03727 -0.00937 0.000001000.00000 172 D84 -0.00642 -0.00875 0.000001000.00000 173 D85 -0.01355 -0.00477 0.000001000.00000 174 D86 -0.01193 0.02095 0.000001000.00000 175 D87 -0.01906 0.02493 0.000001000.00000 176 D88 0.16400 -0.16711 0.000001000.00000 177 D89 0.15687 -0.16313 0.000001000.00000 178 D90 0.00122 -0.00797 0.000001000.00000 179 D91 0.02207 -0.03159 0.000001000.00000 180 D92 0.17084 -0.14197 0.000001000.00000 181 D93 -0.00519 0.00422 0.000001000.00000 182 D94 0.01566 -0.01940 0.000001000.00000 183 D95 0.16444 -0.12978 0.000001000.00000 184 D96 -0.16791 0.17663 0.000001000.00000 185 D97 -0.14707 0.15301 0.000001000.00000 186 D98 0.00171 0.04263 0.000001000.00000 187 D99 -0.08437 0.06116 0.000001000.00000 188 D100 0.11323 -0.14173 0.000001000.00000 189 D101 0.00337 -0.01309 0.000001000.00000 190 D102 0.00918 -0.01614 0.000001000.00000 191 D103 0.00506 0.00097 0.000001000.00000 192 D104 -0.00860 0.02053 0.000001000.00000 193 D105 -0.00810 0.01232 0.000001000.00000 194 D106 -0.01358 0.01311 0.000001000.00000 195 D107 -0.17940 0.13095 0.000001000.00000 196 D108 0.00916 -0.01230 0.000001000.00000 197 D109 0.00368 -0.01151 0.000001000.00000 198 D110 -0.16214 0.10633 0.000001000.00000 199 D111 -0.10478 0.08592 0.000001000.00000 200 D112 -0.16771 0.08815 0.000001000.00000 201 D113 0.07441 -0.03907 0.000001000.00000 202 D114 0.01148 -0.03683 0.000001000.00000 203 D115 0.00775 0.02417 0.000001000.00000 204 D116 0.13566 -0.05726 0.000001000.00000 RFO step: Lambda0=6.782904359D-06 Lambda=-3.55444673D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.02459567 RMS(Int)= 0.00079716 Iteration 2 RMS(Cart)= 0.00067821 RMS(Int)= 0.00046419 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00046419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62847 0.00045 0.00000 0.00528 0.00541 2.63388 R2 2.63478 0.00397 0.00000 0.00635 0.00618 2.64096 R3 2.07980 0.00039 0.00000 0.00026 0.00026 2.08007 R4 2.81252 0.00126 0.00000 0.00367 0.00382 2.81634 R5 4.09356 0.00118 0.00000 -0.04381 -0.04451 4.04905 R6 2.08264 0.00051 0.00000 0.00092 0.00092 2.08356 R7 4.53021 0.00117 0.00000 0.03983 0.04059 4.57080 R8 2.87130 0.00119 0.00000 0.00959 0.00984 2.88114 R9 2.12812 0.00015 0.00000 -0.00035 -0.00035 2.12777 R10 2.12094 0.00030 0.00000 -0.00034 -0.00034 2.12061 R11 2.84262 -0.00737 0.00000 -0.05612 -0.05713 2.78549 R12 2.12781 -0.00021 0.00000 0.00311 0.00311 2.13092 R13 2.11834 0.00029 0.00000 -0.02880 -0.02970 2.08864 R14 2.61779 0.00665 0.00000 0.00092 0.00062 2.61841 R15 4.08823 0.00145 0.00000 0.07692 0.07673 4.16496 R16 2.08333 -0.00039 0.00000 -0.00217 -0.00217 2.08116 R17 4.53805 -0.00035 0.00000 0.11622 0.11696 4.65502 R18 2.08000 0.00048 0.00000 -0.00004 -0.00004 2.07996 R19 2.82357 -0.00133 0.00000 -0.00350 -0.00369 2.81987 R20 2.67582 -0.00534 0.00000 -0.03272 -0.03288 2.64294 R21 2.05403 0.00232 0.00000 0.01706 0.01706 2.07110 R22 2.65952 0.00050 0.00000 0.00566 0.00562 2.66514 R23 2.30641 0.00156 0.00000 0.00055 0.00055 2.30695 R24 2.65182 0.00404 0.00000 0.02241 0.02260 2.67443 R25 2.81157 -0.00053 0.00000 -0.00201 -0.00187 2.80970 R26 2.30700 0.00075 0.00000 -0.00006 -0.00006 2.30694 R27 2.07312 -0.00154 0.00000 0.00661 0.00693 2.08005 R28 4.17338 -0.00061 0.00000 0.19239 0.19254 4.36591 A1 2.06696 -0.00153 0.00000 0.00148 0.00138 2.06835 A2 2.10435 0.00073 0.00000 -0.00096 -0.00100 2.10334 A3 2.09930 0.00078 0.00000 -0.00244 -0.00242 2.09687 A4 2.10159 0.00017 0.00000 -0.00631 -0.00630 2.09529 A5 1.70148 -0.00028 0.00000 0.00353 0.00360 1.70507 A6 2.09127 -0.00020 0.00000 0.00060 0.00038 2.09165 A7 2.16740 0.00016 0.00000 0.00607 0.00537 2.17277 A8 1.63922 -0.00020 0.00000 0.01520 0.01504 1.65426 A9 2.02811 -0.00004 0.00000 -0.00140 -0.00132 2.02679 A10 1.44728 -0.00041 0.00000 0.00132 0.00165 1.44893 A11 1.70063 0.00069 0.00000 0.00029 0.00027 1.70090 A12 1.40329 0.00043 0.00000 0.01115 0.01142 1.41471 A13 1.98100 0.00025 0.00000 -0.01689 -0.01721 1.96379 A14 1.87763 -0.00046 0.00000 0.00308 0.00323 1.88087 A15 1.91984 0.00044 0.00000 0.00766 0.00769 1.92753 A16 1.90325 0.00089 0.00000 0.00497 0.00508 1.90833 A17 1.91970 -0.00103 0.00000 0.00340 0.00351 1.92321 A18 1.85781 -0.00008 0.00000 -0.00131 -0.00140 1.85641 A19 1.97970 0.00106 0.00000 0.01811 0.01818 1.99788 A20 1.90274 0.00057 0.00000 -0.00710 -0.00714 1.89560 A21 1.92899 -0.00186 0.00000 0.01043 0.01135 1.94035 A22 1.87487 -0.00074 0.00000 -0.00719 -0.00683 1.86804 A23 1.91598 0.00064 0.00000 -0.01342 -0.01486 1.90112 A24 1.85665 0.00032 0.00000 -0.00261 -0.00264 1.85401 A25 2.08913 0.00027 0.00000 0.00487 0.00534 2.09447 A26 1.63749 0.00090 0.00000 0.01514 0.01496 1.65244 A27 2.02314 -0.00012 0.00000 -0.00350 -0.00339 2.01975 A28 1.42557 0.00096 0.00000 0.03556 0.03503 1.46059 A29 1.70320 -0.00098 0.00000 -0.02261 -0.02246 1.68073 A30 2.10395 -0.00012 0.00000 0.01084 0.00975 2.11369 A31 2.17609 -0.00134 0.00000 -0.03553 -0.03569 2.14040 A32 1.71254 0.00007 0.00000 -0.02342 -0.02339 1.68915 A33 1.42686 0.00031 0.00000 -0.03167 -0.03124 1.39561 A34 2.06335 -0.00072 0.00000 -0.00881 -0.00929 2.05406 A35 2.09902 0.00012 0.00000 0.00341 0.00356 2.10258 A36 2.10736 0.00056 0.00000 0.00690 0.00717 2.11454 A37 1.72694 -0.00067 0.00000 -0.00060 -0.00081 1.72612 A38 1.85972 0.00139 0.00000 0.02186 0.02227 1.88199 A39 1.54383 -0.00047 0.00000 0.03857 0.03937 1.58320 A40 1.84410 0.00424 0.00000 0.02439 0.02351 1.86761 A41 2.11258 -0.00196 0.00000 -0.00930 -0.00996 2.10262 A42 2.23470 -0.00255 0.00000 -0.04470 -0.04560 2.18910 A43 1.91771 -0.00267 0.00000 -0.01950 -0.02027 1.89743 A44 2.34410 0.00077 0.00000 0.00518 0.00550 2.34960 A45 2.02119 0.00191 0.00000 0.01463 0.01496 2.03615 A46 1.87993 0.00003 0.00000 0.00560 0.00500 1.88493 A47 1.90384 -0.00087 0.00000 -0.01041 -0.01104 1.89279 A48 2.02923 0.00103 0.00000 0.00212 0.00192 2.03115 A49 2.35011 -0.00016 0.00000 0.00850 0.00828 2.35839 A50 1.88953 0.00031 0.00000 -0.01815 -0.01872 1.87081 A51 1.72894 0.00021 0.00000 -0.02122 -0.02143 1.70751 A52 1.54616 -0.00052 0.00000 0.02406 0.02439 1.57055 A53 1.87762 -0.00068 0.00000 0.00148 0.00124 1.87886 A54 2.20112 0.00045 0.00000 0.01858 0.01861 2.21973 A55 2.09507 0.00028 0.00000 -0.01517 -0.01493 2.08014 A56 1.74337 -0.00038 0.00000 0.00224 0.00115 1.74452 A57 1.12737 0.00004 0.00000 -0.03885 -0.03919 1.08818 A58 1.12116 0.00087 0.00000 -0.01285 -0.01334 1.10781 A59 0.97142 -0.00127 0.00000 -0.05939 -0.05794 0.91348 A60 1.84157 0.00022 0.00000 -0.05880 -0.05818 1.78339 D1 0.57836 -0.00012 0.00000 0.02445 0.02457 0.60293 D2 -1.15021 0.00024 0.00000 0.00575 0.00608 -1.14412 D3 -2.94882 -0.00035 0.00000 0.00306 0.00343 -2.94539 D4 -1.22038 0.00020 0.00000 0.02321 0.02343 -1.19695 D5 -2.73254 -0.00018 0.00000 0.01143 0.01123 -2.72131 D6 1.82208 0.00019 0.00000 -0.00727 -0.00727 1.81482 D7 0.02347 -0.00041 0.00000 -0.00996 -0.00991 0.01356 D8 1.75191 0.00015 0.00000 0.01019 0.01008 1.76199 D9 -0.00218 -0.00004 0.00000 -0.03077 -0.03117 -0.03335 D10 2.96523 -0.00021 0.00000 -0.02048 -0.02098 2.94426 D11 -2.97498 0.00002 0.00000 -0.01794 -0.01802 -2.99299 D12 -0.00756 -0.00015 0.00000 -0.00764 -0.00782 -0.01538 D13 -0.53047 -0.00118 0.00000 -0.00187 -0.00170 -0.53217 D14 1.57681 -0.00022 0.00000 -0.00407 -0.00385 1.57296 D15 -2.68961 -0.00035 0.00000 0.00010 0.00038 -2.68923 D16 1.23320 -0.00159 0.00000 0.01041 0.01046 1.24366 D17 -2.94271 -0.00064 0.00000 0.00821 0.00832 -2.93439 D18 -0.92594 -0.00076 0.00000 0.01238 0.01255 -0.91339 D19 2.98333 -0.00092 0.00000 0.01831 0.01826 3.00159 D20 -1.19259 0.00004 0.00000 0.01610 0.01612 -1.17647 D21 0.82418 -0.00009 0.00000 0.02028 0.02035 0.84453 D22 1.66349 -0.00120 0.00000 0.00450 0.00401 1.66751 D23 -2.51242 -0.00025 0.00000 0.00230 0.00187 -2.51055 D24 -0.49565 -0.00037 0.00000 0.00647 0.00610 -0.48955 D25 -0.89801 -0.00216 0.00000 -0.03566 -0.03526 -0.93327 D26 1.01104 0.00255 0.00000 -0.00366 -0.00382 1.00723 D27 -3.01327 -0.00005 0.00000 -0.03266 -0.03212 -3.04539 D28 -3.01656 -0.00224 0.00000 -0.03276 -0.03247 -3.04904 D29 -1.10751 0.00246 0.00000 -0.00076 -0.00103 -1.10854 D30 1.15137 -0.00013 0.00000 -0.02976 -0.02933 1.12203 D31 1.22314 -0.00227 0.00000 -0.03414 -0.03396 1.18917 D32 3.13219 0.00244 0.00000 -0.00214 -0.00252 3.12967 D33 -0.89212 -0.00016 0.00000 -0.03114 -0.03082 -0.92294 D34 0.15399 -0.00003 0.00000 -0.03872 -0.03824 0.11575 D35 -1.97814 0.00001 0.00000 -0.03355 -0.03312 -2.01126 D36 2.24243 0.00005 0.00000 -0.02917 -0.02875 2.21368 D37 -0.03344 -0.00009 0.00000 -0.01315 -0.01343 -0.04688 D38 2.05463 0.00005 0.00000 -0.01553 -0.01543 2.03921 D39 -2.19378 -0.00029 0.00000 -0.01692 -0.01640 -2.21018 D40 -2.12622 -0.00029 0.00000 -0.00958 -0.00993 -2.13614 D41 -0.03814 -0.00015 0.00000 -0.01196 -0.01192 -0.05006 D42 1.99664 -0.00049 0.00000 -0.01335 -0.01290 1.98374 D43 2.12578 -0.00012 0.00000 -0.01279 -0.01319 2.11259 D44 -2.06933 0.00002 0.00000 -0.01517 -0.01518 -2.08452 D45 -0.03456 -0.00032 0.00000 -0.01656 -0.01616 -0.05072 D46 0.58278 0.00045 0.00000 0.01383 0.01413 0.59691 D47 -1.17960 0.00101 0.00000 0.03030 0.03045 -1.14915 D48 -2.94143 0.00049 0.00000 0.04950 0.04971 -2.89172 D49 -1.60503 0.00139 0.00000 0.03323 0.03355 -1.57148 D50 -1.52113 -0.00041 0.00000 0.01645 0.01659 -1.50454 D51 2.99968 0.00015 0.00000 0.03293 0.03290 3.03258 D52 1.23784 -0.00037 0.00000 0.05212 0.05217 1.29001 D53 2.57425 0.00053 0.00000 0.03585 0.03600 2.61025 D54 2.75020 -0.00073 0.00000 0.03039 0.03081 2.78101 D55 0.98782 -0.00016 0.00000 0.04687 0.04713 1.03495 D56 -0.77401 -0.00068 0.00000 0.06607 0.06639 -0.70762 D57 0.56239 0.00022 0.00000 0.04980 0.05022 0.61262 D58 1.57501 0.00015 0.00000 -0.02490 -0.02475 1.55026 D59 -0.62162 -0.00035 0.00000 -0.04593 -0.04544 -0.66706 D60 -2.64502 0.00002 0.00000 -0.02933 -0.02877 -2.67380 D61 -0.58760 -0.00065 0.00000 0.01147 0.01166 -0.57595 D62 2.72904 -0.00043 0.00000 0.00150 0.00177 2.73081 D63 1.13716 -0.00012 0.00000 0.01680 0.01685 1.15401 D64 -1.82939 0.00010 0.00000 0.00682 0.00697 -1.82242 D65 2.95453 -0.00070 0.00000 -0.02263 -0.02290 2.93163 D66 -0.01202 -0.00048 0.00000 -0.03261 -0.03279 -0.04480 D67 1.17645 -0.00004 0.00000 0.04018 0.03919 1.21563 D68 -1.79010 0.00018 0.00000 0.03020 0.02931 -1.76079 D69 1.12369 0.00039 0.00000 -0.01558 -0.01558 1.10811 D70 3.07856 -0.00018 0.00000 -0.02842 -0.02823 3.05033 D71 -1.10661 0.00003 0.00000 -0.04109 -0.04088 -1.14749 D72 -0.98207 0.00009 0.00000 -0.01995 -0.02024 -1.00232 D73 0.97280 -0.00047 0.00000 -0.03280 -0.03289 0.93990 D74 3.07081 -0.00026 0.00000 -0.04546 -0.04554 3.02527 D75 -3.11967 0.00045 0.00000 -0.01966 -0.01978 -3.13945 D76 -1.16480 -0.00011 0.00000 -0.03250 -0.03243 -1.19723 D77 0.93321 0.00010 0.00000 -0.04517 -0.04507 0.88814 D78 2.01793 0.00045 0.00000 -0.02995 -0.02998 1.98795 D79 -0.31357 -0.00041 0.00000 -0.02099 -0.02136 -0.33493 D80 -0.08535 -0.00025 0.00000 -0.05302 -0.05207 -0.13742 D81 -2.41685 -0.00111 0.00000 -0.04405 -0.04345 -2.46030 D82 -2.20795 0.00002 0.00000 -0.03449 -0.03506 -2.24301 D83 1.74373 -0.00084 0.00000 -0.02553 -0.02644 1.71730 D84 1.94508 0.00135 0.00000 -0.04695 -0.04668 1.89841 D85 -1.21907 0.00162 0.00000 -0.02827 -0.02835 -1.24742 D86 0.02346 -0.00106 0.00000 -0.07678 -0.07700 -0.05355 D87 -3.14070 -0.00079 0.00000 -0.05811 -0.05868 3.08381 D88 -2.70438 0.00000 0.00000 -0.00349 -0.00270 -2.70708 D89 0.41465 0.00027 0.00000 0.01519 0.01562 0.43027 D90 -0.01842 -0.00021 0.00000 0.00793 0.00784 -0.01058 D91 -1.87146 -0.00029 0.00000 0.03911 0.03932 -1.83214 D92 1.76258 -0.00043 0.00000 0.03433 0.03417 1.79674 D93 1.80693 0.00117 0.00000 0.02456 0.02493 1.83186 D94 -0.04612 0.00110 0.00000 0.05574 0.05642 0.01030 D95 -2.69527 0.00096 0.00000 0.05096 0.05126 -2.64400 D96 -1.78735 0.00040 0.00000 -0.04233 -0.04134 -1.82868 D97 2.64280 0.00033 0.00000 -0.01115 -0.00985 2.63294 D98 -0.00635 0.00019 0.00000 -0.01593 -0.01501 -0.02136 D99 -1.73689 0.00121 0.00000 -0.02198 -0.02182 -1.75871 D100 1.91855 0.00077 0.00000 0.04863 0.04704 1.96559 D101 0.01068 0.00054 0.00000 0.06588 0.06537 0.07604 D102 -3.11298 0.00034 0.00000 0.05107 0.05081 -3.06217 D103 -0.03967 0.00023 0.00000 -0.02945 -0.02986 -0.06953 D104 3.10606 -0.00057 0.00000 -0.07184 -0.07163 3.03442 D105 -1.90918 -0.00118 0.00000 0.00874 0.00951 -1.89967 D106 0.05509 -0.00096 0.00000 -0.01932 -0.01910 0.03599 D107 2.73976 -0.00075 0.00000 -0.00396 -0.00367 2.73609 D108 1.22720 -0.00017 0.00000 0.06213 0.06252 1.28972 D109 -3.09172 0.00005 0.00000 0.03407 0.03392 -3.05780 D110 -0.40704 0.00026 0.00000 0.04943 0.04935 -0.35770 D111 -1.94986 -0.00011 0.00000 -0.00060 -0.00075 -1.95061 D112 -1.28022 -0.00140 0.00000 -0.03889 -0.03757 -1.31779 D113 1.73932 -0.00004 0.00000 -0.01167 -0.01192 1.72740 D114 2.40896 -0.00133 0.00000 -0.04996 -0.04874 2.36022 D115 0.42875 -0.00063 0.00000 0.02933 0.02949 0.45824 D116 -0.31496 -0.00032 0.00000 0.04220 0.04109 -0.27387 Item Value Threshold Converged? Maximum Force 0.007366 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.130435 0.001800 NO RMS Displacement 0.024620 0.001200 NO Predicted change in Energy=-1.725977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374027 -0.640544 0.533508 2 6 0 1.358654 -1.353010 -0.148807 3 6 0 2.741837 -0.806954 -0.247513 4 6 0 2.768833 0.717434 -0.251687 5 6 0 1.438617 1.351743 -0.221505 6 6 0 0.402470 0.755646 0.479186 7 6 0 0.799292 -0.783065 -2.137093 8 6 0 -0.640144 -1.173933 -2.092958 9 8 0 -1.426392 -0.003341 -2.069273 10 6 0 -0.559876 1.108140 -2.198413 11 6 0 0.842012 0.612942 -2.210438 12 1 0 -0.499927 -1.159561 0.955909 13 1 0 1.256641 -2.443174 -0.278453 14 1 0 3.325480 -1.187805 0.636861 15 1 0 3.256384 -1.205967 -1.161467 16 1 0 3.323720 1.070027 0.664465 17 1 0 3.330866 1.104380 -1.121167 18 1 0 1.414952 2.424649 -0.468842 19 1 0 -0.452014 1.345896 0.843781 20 1 0 1.547597 -1.464519 -2.557601 21 8 0 -1.239943 -2.237107 -2.077976 22 8 0 -1.092478 2.200636 -2.312831 23 1 0 1.625582 1.231006 -2.674760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393790 0.000000 3 C 2.498842 1.490342 0.000000 4 C 2.862819 2.507176 1.524633 0.000000 5 C 2.381723 2.706911 2.521711 1.474019 0.000000 6 C 1.397536 2.398977 2.905589 2.476956 1.385605 7 C 2.708001 2.142663 2.710086 3.112129 2.938642 8 C 2.865548 2.794098 3.870160 4.311458 3.768637 9 O 3.228313 3.642290 4.619388 4.628505 3.668621 10 C 3.375421 3.733484 4.286596 3.875913 2.821610 11 C 3.052782 2.895205 3.078720 2.749594 2.204001 12 H 1.100725 2.170746 3.475858 3.958054 3.383918 13 H 2.165124 1.102575 2.209973 3.503839 3.799704 14 H 3.003540 2.124375 1.125968 2.174698 3.278162 15 H 3.391257 2.156034 1.122177 2.182860 3.275619 16 H 3.412315 3.223974 2.166414 1.127633 2.101884 17 H 3.811248 3.297556 2.182527 1.105262 2.109783 18 H 3.388752 3.791610 3.500410 2.189688 1.101301 19 H 2.173605 3.398212 4.003295 3.459606 2.170105 20 H 3.407514 2.418765 2.682370 3.401408 3.660676 21 O 3.460312 3.355000 4.609827 5.304237 4.847784 22 O 4.280723 4.829022 5.292741 4.621464 3.391270 23 H 3.919448 3.623373 3.360184 2.728015 2.463330 6 7 8 9 10 6 C 0.000000 7 C 3.061048 0.000000 8 C 3.380272 1.492213 0.000000 9 O 3.227297 2.359288 1.410331 0.000000 10 C 2.867037 2.329754 2.285918 1.415245 0.000000 11 C 2.729036 1.398585 2.324545 2.354866 1.486827 12 H 2.170162 3.375852 3.052123 3.368517 3.885333 13 H 3.396479 2.533707 2.915680 4.044563 4.426941 14 H 3.513666 3.773627 4.814382 5.595213 5.329740 15 H 3.832034 2.677311 4.006448 4.919229 4.581941 16 H 2.943954 4.201835 5.324561 5.584712 4.824919 17 H 3.355331 3.317141 4.680172 4.975687 4.037121 18 H 2.170126 3.667633 4.450951 4.065680 2.936760 19 H 1.100667 3.870898 3.874193 3.354958 3.053377 20 H 3.932241 1.095978 2.255337 3.349346 3.345001 21 O 4.265345 2.505237 1.220788 2.241551 3.415798 22 O 3.481124 3.537252 3.411842 2.242395 1.220780 23 H 3.416042 2.242392 3.354957 3.347354 2.240141 11 12 13 14 15 11 C 0.000000 12 H 3.868891 0.000000 13 H 3.639276 2.501368 0.000000 14 H 4.185381 3.838792 2.587246 0.000000 15 H 3.199682 4.312227 2.511845 1.799746 0.000000 16 H 3.825293 4.435794 4.183837 2.258002 2.918683 17 H 2.760872 4.910667 4.194964 2.888738 2.311898 18 H 2.577537 4.306186 4.874117 4.233500 4.129403 19 H 3.397055 2.508422 4.305341 4.553231 4.928005 20 H 2.221310 4.078002 2.497386 3.666336 2.221709 21 O 3.531978 3.303511 3.084425 5.414283 4.703211 22 O 2.504697 4.725114 5.587667 6.300839 5.642977 23 H 1.100718 4.838838 4.402045 4.439271 3.299758 16 17 18 19 20 16 H 0.000000 17 H 1.785977 0.000000 18 H 2.600534 2.416478 0.000000 19 H 3.790042 4.269606 2.524332 0.000000 20 H 4.467689 3.441312 4.416575 4.844200 0.000000 21 O 6.267786 5.742240 5.600871 4.689926 2.932117 22 O 5.444757 4.710395 3.120527 3.332413 4.523634 23 H 3.749668 2.310342 2.516987 4.087755 2.699196 21 22 23 21 O 0.000000 22 O 4.446399 0.000000 23 H 4.538193 2.908441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834187 -0.699852 -1.426531 2 6 0 -1.275600 -1.356043 -0.278830 3 6 0 -2.377891 -0.772677 0.537110 4 6 0 -2.406081 0.750488 0.476466 5 6 0 -1.316364 1.350328 -0.314382 6 6 0 -0.835261 0.697637 -1.437964 7 6 0 0.284433 -0.708739 1.039616 8 6 0 1.462929 -1.135973 0.230099 9 8 0 2.099643 0.012896 -0.283446 10 6 0 1.442186 1.149809 0.243903 11 6 0 0.281939 0.689790 1.051904 12 1 0 -0.335335 -1.258806 -2.232950 13 1 0 -1.113309 -2.441220 -0.170550 14 1 0 -3.350443 -1.179655 0.141746 15 1 0 -2.301067 -1.116545 1.602537 16 1 0 -3.376005 1.073798 0.000782 17 1 0 -2.397505 1.190612 1.490282 18 1 0 -1.165845 2.432609 -0.176998 19 1 0 -0.326577 1.249580 -2.242990 20 1 0 -0.104368 -1.351756 1.837445 21 8 0 1.960585 -2.212921 -0.057726 22 8 0 1.943867 2.233199 -0.010825 23 1 0 -0.118916 1.347401 1.838315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540812 0.8664873 0.6563908 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 469.2583593424 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.007026 -0.000586 -0.009123 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500730030061E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688986 -0.004690183 -0.000842115 2 6 0.000310652 -0.002020994 0.003515413 3 6 -0.001191581 0.002102243 -0.000373521 4 6 0.008104488 -0.006221017 0.007130818 5 6 -0.007075665 0.007058593 -0.001937956 6 6 -0.003006787 0.000581792 0.001889889 7 6 -0.000718692 -0.005685879 -0.005476498 8 6 -0.000666290 0.002214004 0.002505934 9 8 0.000704045 0.000760466 -0.002773757 10 6 -0.003045424 -0.004580515 -0.000927791 11 6 0.003355415 0.012170180 -0.003913462 12 1 -0.000191473 -0.000113374 -0.000043650 13 1 -0.000059011 -0.000203814 0.000341426 14 1 -0.000238764 0.000485008 -0.000082386 15 1 -0.000162742 0.000156903 0.000026839 16 1 0.000766039 -0.000158688 0.000710372 17 1 0.007652876 0.001095365 -0.009667108 18 1 -0.001657657 0.001357915 0.000867347 19 1 -0.000080425 -0.000218227 -0.000015068 20 1 -0.000871093 -0.000085607 0.002276893 21 8 0.000183994 0.001814937 0.000101677 22 8 0.000430614 -0.001872219 0.001929546 23 1 -0.001853533 -0.003946889 0.004757160 ------------------------------------------------------------------- Cartesian Forces: Max 0.012170180 RMS 0.003458253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010900231 RMS 0.001490114 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03627 -0.00280 0.00195 0.00532 0.00648 Eigenvalues --- 0.00831 0.00979 0.01123 0.01329 0.01530 Eigenvalues --- 0.01700 0.01712 0.01889 0.02045 0.02240 Eigenvalues --- 0.02367 0.02513 0.02736 0.02925 0.03216 Eigenvalues --- 0.03273 0.03340 0.03531 0.03648 0.03931 Eigenvalues --- 0.04058 0.04308 0.05022 0.05126 0.06778 Eigenvalues --- 0.07245 0.07875 0.08142 0.09613 0.09896 Eigenvalues --- 0.10065 0.12339 0.13694 0.15324 0.19235 Eigenvalues --- 0.21656 0.24554 0.25169 0.26717 0.28829 Eigenvalues --- 0.31045 0.31240 0.31896 0.32301 0.32838 Eigenvalues --- 0.33175 0.34819 0.35536 0.35704 0.35911 Eigenvalues --- 0.37227 0.37818 0.39742 0.42922 0.52053 Eigenvalues --- 0.63434 1.16261 1.171311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D88 D89 A57 1 0.45292 0.43714 -0.17201 -0.16294 0.15959 D96 R17 D97 A58 R7 1 0.15789 0.15732 0.14534 0.14250 0.13671 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05283 -0.01877 0.00245 -0.03627 2 R2 -0.03057 0.06025 0.00053 -0.00280 3 R3 -0.00347 0.00122 0.00016 0.00195 4 R4 0.02111 -0.02676 0.00051 0.00532 5 R5 -0.34806 0.45292 0.00004 0.00648 6 R6 0.00761 -0.00367 -0.00017 0.00831 7 R7 -0.05115 0.13671 -0.00005 0.00979 8 R8 -0.01244 -0.01238 0.00003 0.01123 9 R9 -0.00327 0.00173 -0.00085 0.01329 10 R10 -0.00144 -0.00055 0.00120 0.01530 11 R11 0.00869 0.00161 -0.00232 0.01700 12 R12 -0.00409 0.00524 -0.00310 0.01712 13 R13 -0.00114 0.00801 0.00079 0.01889 14 R14 0.05369 -0.07859 -0.00013 0.02045 15 R15 -0.38249 0.43714 0.00112 0.02240 16 R16 0.00825 -0.00937 0.00144 0.02367 17 R17 -0.06626 0.15732 -0.00252 0.02513 18 R18 -0.00343 0.00311 -0.00027 0.02736 19 R19 0.01349 0.00940 0.00039 0.02925 20 R20 0.10190 -0.06122 0.00121 0.03216 21 R21 0.01320 -0.04499 0.00018 0.03273 22 R22 -0.01391 -0.01112 -0.00026 0.03340 23 R23 -0.00050 -0.00122 0.00007 0.03531 24 R24 -0.01773 -0.00515 -0.00059 0.03648 25 R25 0.01397 0.00761 -0.00217 0.03931 26 R26 -0.00050 -0.00097 0.00021 0.04058 27 R27 0.01546 -0.07902 -0.00030 0.04308 28 R28 0.14729 0.11956 0.00056 0.05022 29 A1 -0.01560 0.00846 -0.00080 0.05126 30 A2 -0.00369 0.01157 -0.00041 0.06778 31 A3 0.02731 -0.02158 -0.00056 0.07245 32 A4 -0.03664 0.03309 0.00184 0.07875 33 A5 0.02549 -0.04412 -0.00167 0.08142 34 A6 -0.01724 0.01972 -0.00288 0.09613 35 A7 0.03411 -0.07135 -0.00005 0.09896 36 A8 0.06671 -0.03094 -0.00246 0.10065 37 A9 -0.00499 -0.01184 -0.00116 0.12339 38 A10 0.06006 -0.00923 -0.00205 0.13694 39 A11 0.05824 -0.02885 -0.00168 0.15324 40 A12 0.05315 -0.02703 0.00305 0.19235 41 A13 -0.00841 0.01217 0.01154 0.21656 42 A14 0.00656 -0.00287 -0.00171 0.24554 43 A15 -0.00722 -0.00442 -0.00099 0.25169 44 A16 0.00132 -0.02119 0.01077 0.26717 45 A17 0.00251 0.01341 -0.00022 0.28829 46 A18 0.00627 0.00156 0.00099 0.31045 47 A19 -0.01189 0.00905 0.00251 0.31240 48 A20 0.00647 -0.01325 0.00122 0.31896 49 A21 0.00887 0.02467 -0.00057 0.32301 50 A22 0.00691 -0.01091 0.00139 0.32838 51 A23 -0.01488 -0.00383 0.00046 0.33175 52 A24 0.00602 -0.00855 0.00152 0.34819 53 A25 -0.03104 0.04609 0.00051 0.35536 54 A26 0.06777 -0.02773 -0.00184 0.35704 55 A27 -0.00516 -0.00293 0.00522 0.35911 56 A28 0.05439 -0.00730 0.00101 0.37227 57 A29 0.03476 -0.04085 -0.00063 0.37818 58 A30 -0.02022 0.00148 0.00034 0.39742 59 A31 0.04675 -0.07899 0.00524 0.42922 60 A32 0.05839 -0.05743 -0.00148 0.52053 61 A33 0.05587 -0.04014 0.00582 0.63434 62 A34 -0.01579 -0.00055 -0.00053 1.16261 63 A35 0.02733 -0.01668 -0.00306 1.17131 64 A36 -0.00456 0.01606 0.000001000.00000 65 A37 -0.00113 0.02130 0.000001000.00000 66 A38 0.00709 -0.03278 0.000001000.00000 67 A39 0.13792 -0.13419 0.000001000.00000 68 A40 -0.02637 0.00282 0.000001000.00000 69 A41 0.01389 -0.00394 0.000001000.00000 70 A42 -0.06688 0.08279 0.000001000.00000 71 A43 0.02358 0.00826 0.000001000.00000 72 A44 -0.01321 -0.00724 0.000001000.00000 73 A45 -0.01041 -0.00100 0.000001000.00000 74 A46 0.00433 -0.02096 0.000001000.00000 75 A47 0.02121 0.00851 0.000001000.00000 76 A48 -0.00796 -0.00196 0.000001000.00000 77 A49 -0.01336 -0.00615 0.000001000.00000 78 A50 0.00955 -0.01156 0.000001000.00000 79 A51 -0.00480 0.01502 0.000001000.00000 80 A52 0.14455 -0.10664 0.000001000.00000 81 A53 -0.02159 0.00097 0.000001000.00000 82 A54 -0.07663 0.05481 0.000001000.00000 83 A55 0.02229 -0.00157 0.000001000.00000 84 A56 -0.02900 0.00065 0.000001000.00000 85 A57 -0.14597 0.15959 0.000001000.00000 86 A58 -0.15539 0.14250 0.000001000.00000 87 A59 -0.00918 -0.03022 0.000001000.00000 88 A60 -0.11480 0.09645 0.000001000.00000 89 D1 0.11023 -0.10074 0.000001000.00000 90 D2 0.02472 -0.04519 0.000001000.00000 91 D3 -0.05540 0.01100 0.000001000.00000 92 D4 0.02949 -0.06154 0.000001000.00000 93 D5 0.16269 -0.11259 0.000001000.00000 94 D6 0.07718 -0.05704 0.000001000.00000 95 D7 -0.00293 -0.00086 0.000001000.00000 96 D8 0.08196 -0.07340 0.000001000.00000 97 D9 0.00623 -0.01407 0.000001000.00000 98 D10 0.05291 -0.02039 0.000001000.00000 99 D11 -0.04271 -0.00583 0.000001000.00000 100 D12 0.00397 -0.01214 0.000001000.00000 101 D13 -0.11505 0.11620 0.000001000.00000 102 D14 -0.11421 0.09538 0.000001000.00000 103 D15 -0.10686 0.09324 0.000001000.00000 104 D16 -0.05209 0.05241 0.000001000.00000 105 D17 -0.05125 0.03159 0.000001000.00000 106 D18 -0.04390 0.02945 0.000001000.00000 107 D19 0.04706 0.00183 0.000001000.00000 108 D20 0.04791 -0.01899 0.000001000.00000 109 D21 0.05525 -0.02113 0.000001000.00000 110 D22 -0.04684 0.03469 0.000001000.00000 111 D23 -0.04599 0.01387 0.000001000.00000 112 D24 -0.03865 0.01174 0.000001000.00000 113 D25 0.02775 0.01218 0.000001000.00000 114 D26 0.00061 0.01431 0.000001000.00000 115 D27 -0.01250 0.03940 0.000001000.00000 116 D28 0.04680 -0.00734 0.000001000.00000 117 D29 0.01966 -0.00522 0.000001000.00000 118 D30 0.00655 0.01987 0.000001000.00000 119 D31 0.02984 0.01528 0.000001000.00000 120 D32 0.00270 0.01741 0.000001000.00000 121 D33 -0.01041 0.04250 0.000001000.00000 122 D34 -0.01274 0.04247 0.000001000.00000 123 D35 -0.02075 0.02819 0.000001000.00000 124 D36 0.01082 0.03222 0.000001000.00000 125 D37 0.01095 -0.02131 0.000001000.00000 126 D38 0.01670 -0.03883 0.000001000.00000 127 D39 0.03295 -0.04312 0.000001000.00000 128 D40 0.00720 -0.01114 0.000001000.00000 129 D41 0.01295 -0.02866 0.000001000.00000 130 D42 0.02920 -0.03296 0.000001000.00000 131 D43 -0.00262 -0.00832 0.000001000.00000 132 D44 0.00313 -0.02585 0.000001000.00000 133 D45 0.01939 -0.03014 0.000001000.00000 134 D46 0.10377 -0.07643 0.000001000.00000 135 D47 0.02814 -0.02054 0.000001000.00000 136 D48 -0.07064 0.05835 0.000001000.00000 137 D49 0.02260 0.00965 0.000001000.00000 138 D50 0.09811 -0.05761 0.000001000.00000 139 D51 0.02249 -0.00172 0.000001000.00000 140 D52 -0.07629 0.07718 0.000001000.00000 141 D53 0.01694 0.02847 0.000001000.00000 142 D54 0.09486 -0.04012 0.000001000.00000 143 D55 0.01923 0.01577 0.000001000.00000 144 D56 -0.07955 0.09467 0.000001000.00000 145 D57 0.01368 0.04596 0.000001000.00000 146 D58 0.00168 -0.02934 0.000001000.00000 147 D59 0.02171 -0.05600 0.000001000.00000 148 D60 0.01775 -0.03709 0.000001000.00000 149 D61 -0.11597 0.10656 0.000001000.00000 150 D62 -0.16612 0.11617 0.000001000.00000 151 D63 -0.02189 0.05886 0.000001000.00000 152 D64 -0.07205 0.06847 0.000001000.00000 153 D65 0.06512 -0.03538 0.000001000.00000 154 D66 0.01496 -0.02577 0.000001000.00000 155 D67 -0.03001 0.07449 0.000001000.00000 156 D68 -0.08017 0.08410 0.000001000.00000 157 D69 -0.01496 0.00506 0.000001000.00000 158 D70 -0.03759 0.00880 0.000001000.00000 159 D71 0.00743 -0.00846 0.000001000.00000 160 D72 -0.00099 -0.03038 0.000001000.00000 161 D73 -0.02361 -0.02664 0.000001000.00000 162 D74 0.02140 -0.04391 0.000001000.00000 163 D75 0.00040 -0.01143 0.000001000.00000 164 D76 -0.02222 -0.00769 0.000001000.00000 165 D77 0.02280 -0.02496 0.000001000.00000 166 D78 0.03365 -0.01555 0.000001000.00000 167 D79 0.00091 -0.02314 0.000001000.00000 168 D80 0.02172 -0.04559 0.000001000.00000 169 D81 -0.01101 -0.05318 0.000001000.00000 170 D82 0.00214 -0.00799 0.000001000.00000 171 D83 -0.03060 -0.01558 0.000001000.00000 172 D84 0.00733 -0.02562 0.000001000.00000 173 D85 -0.00532 -0.01655 0.000001000.00000 174 D86 0.00776 0.00078 0.000001000.00000 175 D87 -0.00489 0.00986 0.000001000.00000 176 D88 0.17259 -0.17201 0.000001000.00000 177 D89 0.15994 -0.16294 0.000001000.00000 178 D90 0.00000 -0.00488 0.000001000.00000 179 D91 0.01016 -0.01743 0.000001000.00000 180 D92 0.16511 -0.13142 0.000001000.00000 181 D93 -0.00944 0.00696 0.000001000.00000 182 D94 0.00072 -0.00559 0.000001000.00000 183 D95 0.15567 -0.11958 0.000001000.00000 184 D96 -0.15493 0.15789 0.000001000.00000 185 D97 -0.14478 0.14534 0.000001000.00000 186 D98 0.01018 0.03136 0.000001000.00000 187 D99 -0.08333 0.05632 0.000001000.00000 188 D100 0.09525 -0.11994 0.000001000.00000 189 D101 -0.01257 0.00322 0.000001000.00000 190 D102 -0.00247 -0.00398 0.000001000.00000 191 D103 0.01349 -0.00677 0.000001000.00000 192 D104 0.01074 0.00185 0.000001000.00000 193 D105 -0.01187 0.01466 0.000001000.00000 194 D106 -0.00922 0.00831 0.000001000.00000 195 D107 -0.18077 0.13003 0.000001000.00000 196 D108 -0.00883 0.00347 0.000001000.00000 197 D109 -0.00618 -0.00289 0.000001000.00000 198 D110 -0.17773 0.11883 0.000001000.00000 199 D111 -0.10718 0.08543 0.000001000.00000 200 D112 -0.15302 0.07838 0.000001000.00000 201 D113 0.07816 -0.04317 0.000001000.00000 202 D114 0.03233 -0.05022 0.000001000.00000 203 D115 0.00097 0.03085 0.000001000.00000 204 D116 0.12047 -0.04541 0.000001000.00000 RFO step: Lambda0=1.647412421D-04 Lambda=-3.49202805D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.03501701 RMS(Int)= 0.00104023 Iteration 2 RMS(Cart)= 0.00099009 RMS(Int)= 0.00067972 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00067972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 -0.00009 0.00000 -0.01118 -0.01088 2.62300 R2 2.64096 0.00359 0.00000 -0.00279 -0.00255 2.63841 R3 2.08007 0.00019 0.00000 0.00124 0.00124 2.08131 R4 2.81634 0.00235 0.00000 0.00712 0.00714 2.82347 R5 4.04905 0.00233 0.00000 -0.12241 -0.12331 3.92574 R6 2.08356 0.00017 0.00000 0.00167 0.00167 2.08523 R7 4.57080 0.00033 0.00000 0.02931 0.02890 4.59970 R8 2.88114 -0.00007 0.00000 -0.00394 -0.00391 2.87723 R9 2.12777 -0.00035 0.00000 -0.00069 -0.00069 2.12708 R10 2.12061 -0.00015 0.00000 -0.00015 -0.00015 2.12045 R11 2.78549 0.01090 0.00000 0.06722 0.06680 2.85229 R12 2.13092 0.00090 0.00000 -0.00073 -0.00073 2.13019 R13 2.08864 0.00970 0.00000 0.04609 0.04752 2.13616 R14 2.61841 0.00430 0.00000 0.01958 0.01949 2.63790 R15 4.16496 0.00067 0.00000 0.03383 0.03241 4.19737 R16 2.08116 0.00116 0.00000 -0.00091 -0.00091 2.08025 R17 4.65502 -0.00081 0.00000 -0.04699 -0.04680 4.60822 R18 2.07996 -0.00006 0.00000 -0.00105 -0.00105 2.07891 R19 2.81987 -0.00011 0.00000 -0.00376 -0.00404 2.81584 R20 2.64294 0.00464 0.00000 0.03090 0.03111 2.67405 R21 2.07110 -0.00138 0.00000 0.00711 0.00783 2.07893 R22 2.66514 -0.00175 0.00000 -0.01869 -0.01942 2.64572 R23 2.30695 -0.00167 0.00000 -0.00053 -0.00053 2.30643 R24 2.67443 -0.00270 0.00000 -0.00681 -0.00698 2.66744 R25 2.80970 0.00066 0.00000 0.00635 0.00695 2.81664 R26 2.30694 -0.00204 0.00000 -0.00042 -0.00042 2.30652 R27 2.08005 -0.00307 0.00000 -0.04363 -0.04409 2.03597 R28 4.36591 0.00196 0.00000 0.14500 0.14671 4.51262 A1 2.06835 0.00058 0.00000 0.00378 0.00371 2.07205 A2 2.10334 -0.00032 0.00000 -0.00094 -0.00085 2.10249 A3 2.09687 -0.00026 0.00000 -0.00307 -0.00312 2.09375 A4 2.09529 0.00073 0.00000 -0.00751 -0.00760 2.08769 A5 1.70507 0.00036 0.00000 0.03422 0.03496 1.74003 A6 2.09165 -0.00080 0.00000 -0.00926 -0.00983 2.08181 A7 2.17277 -0.00005 0.00000 0.03362 0.03294 2.20571 A8 1.65426 -0.00097 0.00000 0.00403 0.00304 1.65730 A9 2.02679 0.00023 0.00000 0.00121 0.00114 2.02793 A10 1.44893 -0.00066 0.00000 -0.00621 -0.00624 1.44269 A11 1.70090 0.00022 0.00000 0.00050 0.00057 1.70147 A12 1.41471 0.00040 0.00000 0.01191 0.01241 1.42712 A13 1.96379 0.00254 0.00000 0.01608 0.01578 1.97957 A14 1.88087 -0.00039 0.00000 -0.00340 -0.00324 1.87763 A15 1.92753 -0.00103 0.00000 -0.00434 -0.00430 1.92323 A16 1.90833 -0.00115 0.00000 -0.00649 -0.00638 1.90195 A17 1.92321 -0.00063 0.00000 -0.00440 -0.00432 1.91889 A18 1.85641 0.00054 0.00000 0.00171 0.00163 1.85804 A19 1.99788 -0.00242 0.00000 -0.01930 -0.01902 1.97887 A20 1.89560 0.00008 0.00000 -0.00619 -0.00642 1.88918 A21 1.94035 0.00121 0.00000 -0.00581 -0.00587 1.93447 A22 1.86804 0.00126 0.00000 -0.00205 -0.00268 1.86535 A23 1.90112 -0.00009 0.00000 0.03323 0.03327 1.93439 A24 1.85401 0.00014 0.00000 0.00122 0.00142 1.85543 A25 2.09447 -0.00030 0.00000 -0.01799 -0.01779 2.07668 A26 1.65244 -0.00097 0.00000 -0.00503 -0.00562 1.64682 A27 2.01975 0.00075 0.00000 0.01384 0.01364 2.03340 A28 1.46059 -0.00078 0.00000 0.01200 0.01134 1.47194 A29 1.68073 0.00041 0.00000 -0.00421 -0.00364 1.67709 A30 2.11369 -0.00028 0.00000 0.00829 0.00831 2.12200 A31 2.14040 -0.00018 0.00000 -0.01053 -0.01039 2.13001 A32 1.68915 0.00005 0.00000 -0.00265 -0.00299 1.68616 A33 1.39561 0.00080 0.00000 -0.00692 -0.00677 1.38884 A34 2.05406 -0.00053 0.00000 0.00385 0.00343 2.05749 A35 2.10258 0.00005 0.00000 -0.00236 -0.00216 2.10042 A36 2.11454 0.00047 0.00000 -0.00245 -0.00229 2.11224 A37 1.72612 0.00028 0.00000 -0.03158 -0.03155 1.69458 A38 1.88199 -0.00017 0.00000 0.01531 0.01523 1.89722 A39 1.58320 -0.00061 0.00000 0.07366 0.07494 1.65814 A40 1.86761 -0.00098 0.00000 0.01836 0.01848 1.88609 A41 2.10262 0.00081 0.00000 -0.01047 -0.01107 2.09155 A42 2.18910 0.00052 0.00000 -0.04280 -0.04461 2.14449 A43 1.89743 0.00121 0.00000 -0.00276 -0.00327 1.89416 A44 2.34960 0.00024 0.00000 0.00100 0.00125 2.35085 A45 2.03615 -0.00145 0.00000 0.00174 0.00200 2.03814 A46 1.88493 0.00014 0.00000 -0.00379 -0.00444 1.88049 A47 1.89279 0.00177 0.00000 0.02692 0.02771 1.92051 A48 2.03115 -0.00156 0.00000 -0.01710 -0.01753 2.01362 A49 2.35839 -0.00020 0.00000 -0.01031 -0.01074 2.34765 A50 1.87081 0.00020 0.00000 -0.01191 -0.01211 1.85870 A51 1.70751 0.00030 0.00000 -0.03918 -0.03872 1.66879 A52 1.57055 -0.00002 0.00000 -0.03104 -0.03061 1.53993 A53 1.87886 -0.00206 0.00000 -0.04051 -0.04199 1.83688 A54 2.21973 0.00007 0.00000 0.03536 0.03428 2.25402 A55 2.08014 0.00190 0.00000 0.04676 0.04514 2.12527 A56 1.74452 -0.00286 0.00000 -0.07942 -0.07763 1.66689 A57 1.08818 0.00098 0.00000 -0.07168 -0.07177 1.01641 A58 1.10781 0.00067 0.00000 0.03648 0.03646 1.14427 A59 0.91348 0.00404 0.00000 0.02650 0.02540 0.93888 A60 1.78339 0.00368 0.00000 0.03223 0.02989 1.81328 D1 0.60293 -0.00042 0.00000 0.02842 0.02822 0.63115 D2 -1.14412 0.00033 0.00000 0.00453 0.00521 -1.13891 D3 -2.94539 0.00006 0.00000 -0.01478 -0.01427 -2.95966 D4 -1.19695 -0.00005 0.00000 0.01826 0.01881 -1.17814 D5 -2.72131 -0.00041 0.00000 0.02666 0.02623 -2.69508 D6 1.81482 0.00034 0.00000 0.00277 0.00322 1.81804 D7 0.01356 0.00007 0.00000 -0.01654 -0.01626 -0.00270 D8 1.76199 -0.00004 0.00000 0.01650 0.01682 1.77881 D9 -0.03335 0.00010 0.00000 -0.01403 -0.01382 -0.04717 D10 2.94426 0.00002 0.00000 -0.02082 -0.02082 2.92343 D11 -2.99299 0.00010 0.00000 -0.01250 -0.01208 -3.00508 D12 -0.01538 0.00002 0.00000 -0.01929 -0.01909 -0.03447 D13 -0.53217 0.00036 0.00000 -0.01197 -0.01176 -0.54394 D14 1.57296 0.00024 0.00000 -0.01241 -0.01216 1.56080 D15 -2.68923 0.00011 0.00000 -0.01463 -0.01433 -2.70357 D16 1.24366 0.00034 0.00000 0.02910 0.02944 1.27310 D17 -2.93439 0.00022 0.00000 0.02865 0.02904 -2.90535 D18 -0.91339 0.00009 0.00000 0.02644 0.02687 -0.88653 D19 3.00159 0.00013 0.00000 0.03196 0.03185 3.03344 D20 -1.17647 0.00001 0.00000 0.03151 0.03145 -1.14501 D21 0.84453 -0.00012 0.00000 0.02930 0.02928 0.87381 D22 1.66751 0.00009 0.00000 0.02200 0.02130 1.68881 D23 -2.51055 -0.00004 0.00000 0.02155 0.02090 -2.48964 D24 -0.48955 -0.00017 0.00000 0.01933 0.01873 -0.47082 D25 -0.93327 0.00151 0.00000 -0.02698 -0.02728 -0.96055 D26 1.00723 0.00050 0.00000 -0.01529 -0.01579 0.99143 D27 -3.04539 0.00077 0.00000 -0.02690 -0.02601 -3.07140 D28 -3.04904 0.00090 0.00000 -0.02627 -0.02687 -3.07591 D29 -1.10854 -0.00011 0.00000 -0.01458 -0.01539 -1.12393 D30 1.12203 0.00016 0.00000 -0.02620 -0.02561 1.09642 D31 1.18917 0.00081 0.00000 -0.02836 -0.02871 1.16047 D32 3.12967 -0.00019 0.00000 -0.01667 -0.01722 3.11245 D33 -0.92294 0.00008 0.00000 -0.02828 -0.02744 -0.95039 D34 0.11575 0.00092 0.00000 -0.03027 -0.02978 0.08597 D35 -2.01126 0.00051 0.00000 -0.02586 -0.02509 -2.03635 D36 2.21368 0.00020 0.00000 -0.02599 -0.02499 2.18869 D37 -0.04688 -0.00008 0.00000 -0.01319 -0.01297 -0.05984 D38 2.03921 0.00001 0.00000 -0.03266 -0.03270 2.00651 D39 -2.21018 0.00093 0.00000 -0.03821 -0.03810 -2.24828 D40 -2.13614 -0.00044 0.00000 -0.01481 -0.01463 -2.15077 D41 -0.05006 -0.00034 0.00000 -0.03428 -0.03436 -0.08442 D42 1.98374 0.00057 0.00000 -0.03983 -0.03977 1.94398 D43 2.11259 -0.00006 0.00000 -0.01055 -0.01043 2.10216 D44 -2.08452 0.00004 0.00000 -0.03001 -0.03016 -2.11468 D45 -0.05072 0.00095 0.00000 -0.03556 -0.03556 -0.08628 D46 0.59691 -0.00084 0.00000 0.01969 0.01940 0.61631 D47 -1.14915 -0.00068 0.00000 0.03098 0.03009 -1.11907 D48 -2.89172 -0.00038 0.00000 0.03418 0.03408 -2.85764 D49 -1.57148 -0.00006 0.00000 0.02934 0.02922 -1.54226 D50 -1.50454 -0.00032 0.00000 0.04096 0.04078 -1.46377 D51 3.03258 -0.00016 0.00000 0.05224 0.05146 3.08404 D52 1.29001 0.00014 0.00000 0.05544 0.05546 1.34547 D53 2.61025 0.00046 0.00000 0.05060 0.05060 2.66084 D54 2.78101 -0.00109 0.00000 0.02423 0.02378 2.80479 D55 1.03495 -0.00094 0.00000 0.03551 0.03447 1.06942 D56 -0.70762 -0.00063 0.00000 0.03872 0.03847 -0.66915 D57 0.61262 -0.00031 0.00000 0.03388 0.03360 0.64622 D58 1.55026 -0.00102 0.00000 0.00166 0.00088 1.55113 D59 -0.66706 0.00130 0.00000 0.00608 0.00498 -0.66208 D60 -2.67380 -0.00019 0.00000 -0.00815 -0.00909 -2.68288 D61 -0.57595 0.00070 0.00000 -0.00960 -0.00959 -0.58553 D62 2.73081 0.00083 0.00000 -0.00277 -0.00255 2.72826 D63 1.15401 -0.00025 0.00000 -0.02172 -0.02179 1.13222 D64 -1.82242 -0.00012 0.00000 -0.01489 -0.01476 -1.83717 D65 2.93163 0.00001 0.00000 -0.02559 -0.02574 2.90589 D66 -0.04480 0.00014 0.00000 -0.01876 -0.01870 -0.06350 D67 1.21563 -0.00076 0.00000 -0.01472 -0.01512 1.20052 D68 -1.76079 -0.00064 0.00000 -0.00790 -0.00808 -1.76887 D69 1.10811 0.00051 0.00000 -0.01253 -0.01249 1.09562 D70 3.05033 -0.00155 0.00000 -0.07461 -0.07431 2.97602 D71 -1.14749 0.00040 0.00000 -0.03521 -0.03469 -1.18218 D72 -1.00232 0.00092 0.00000 0.00737 0.00715 -0.99516 D73 0.93990 -0.00114 0.00000 -0.05470 -0.05467 0.88523 D74 3.02527 0.00081 0.00000 -0.01530 -0.01506 3.01021 D75 -3.13945 0.00112 0.00000 0.00029 -0.00001 -3.13946 D76 -1.19723 -0.00094 0.00000 -0.06179 -0.06184 -1.25906 D77 0.88814 0.00100 0.00000 -0.02239 -0.02222 0.86592 D78 1.98795 0.00003 0.00000 -0.03373 -0.03347 1.95448 D79 -0.33493 -0.00023 0.00000 -0.00181 -0.00156 -0.33649 D80 -0.13742 0.00098 0.00000 -0.01724 -0.01686 -0.15428 D81 -2.46030 0.00071 0.00000 0.01467 0.01505 -2.44525 D82 -2.24301 0.00084 0.00000 -0.02094 -0.02079 -2.26380 D83 1.71730 0.00057 0.00000 0.01098 0.01111 1.72841 D84 1.89841 0.00026 0.00000 -0.04473 -0.04522 1.85319 D85 -1.24742 -0.00010 0.00000 -0.04968 -0.05026 -1.29768 D86 -0.05355 0.00061 0.00000 -0.05431 -0.05436 -0.10791 D87 3.08381 0.00026 0.00000 -0.05927 -0.05940 3.02440 D88 -2.70708 -0.00011 0.00000 0.02074 0.02145 -2.68563 D89 0.43027 -0.00046 0.00000 0.01579 0.01641 0.44668 D90 -0.01058 -0.00033 0.00000 0.01107 0.01163 0.00104 D91 -1.83214 0.00008 0.00000 0.07618 0.07482 -1.75732 D92 1.79674 -0.00016 0.00000 -0.02334 -0.02399 1.77275 D93 1.83186 -0.00049 0.00000 -0.01058 -0.00989 1.82196 D94 0.01030 -0.00008 0.00000 0.05453 0.05330 0.06360 D95 -2.64400 -0.00031 0.00000 -0.04499 -0.04551 -2.68952 D96 -1.82868 0.00034 0.00000 -0.07745 -0.07569 -1.90437 D97 2.63294 0.00075 0.00000 -0.01235 -0.01250 2.62045 D98 -0.02136 0.00052 0.00000 -0.11186 -0.11131 -0.13267 D99 -1.75871 -0.00007 0.00000 -0.00613 -0.00641 -1.76512 D100 1.96559 -0.00052 0.00000 0.06327 0.06061 2.02620 D101 0.07604 -0.00087 0.00000 0.03001 0.02983 0.10588 D102 -3.06217 -0.00059 0.00000 0.03396 0.03385 -3.02833 D103 -0.06953 0.00082 0.00000 0.00234 0.00227 -0.06726 D104 3.03442 0.00099 0.00000 -0.00875 -0.00873 3.02570 D105 -1.89967 -0.00025 0.00000 0.00181 0.00030 -1.89937 D106 0.03599 -0.00047 0.00000 -0.03738 -0.03618 -0.00019 D107 2.73609 -0.00074 0.00000 0.05171 0.05251 2.78860 D108 1.28972 -0.00044 0.00000 0.01581 0.01413 1.30386 D109 -3.05780 -0.00066 0.00000 -0.02339 -0.02235 -3.08015 D110 -0.35770 -0.00093 0.00000 0.06570 0.06634 -0.29135 D111 -1.95061 -0.00026 0.00000 0.03002 0.03165 -1.91896 D112 -1.31779 0.00243 0.00000 0.07202 0.07373 -1.24406 D113 1.72740 0.00050 0.00000 -0.05844 -0.06044 1.66696 D114 2.36022 0.00319 0.00000 -0.01644 -0.01836 2.34186 D115 0.45824 -0.00032 0.00000 -0.00263 -0.00181 0.45643 D116 -0.27387 -0.00111 0.00000 -0.05208 -0.05209 -0.32595 Item Value Threshold Converged? Maximum Force 0.010900 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.181353 0.001800 NO RMS Displacement 0.034936 0.001200 NO Predicted change in Energy=-1.758608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355565 -0.608504 0.510281 2 6 0 1.318478 -1.326090 -0.185782 3 6 0 2.716177 -0.803748 -0.263137 4 6 0 2.795996 0.716603 -0.243974 5 6 0 1.443872 1.387310 -0.233561 6 6 0 0.396083 0.786398 0.466171 7 6 0 0.818308 -0.788919 -2.129211 8 6 0 -0.611186 -1.205734 -2.073171 9 8 0 -1.407282 -0.056265 -2.001671 10 6 0 -0.560798 1.063301 -2.151700 11 6 0 0.860282 0.621529 -2.235191 12 1 0 -0.520229 -1.120070 0.939619 13 1 0 1.198980 -2.416799 -0.302810 14 1 0 3.280768 -1.211039 0.621356 15 1 0 3.228565 -1.202422 -1.178352 16 1 0 3.324214 1.030339 0.701142 17 1 0 3.426834 1.096977 -1.101400 18 1 0 1.423662 2.456201 -0.495990 19 1 0 -0.456949 1.378944 0.828765 20 1 0 1.561746 -1.445792 -2.604692 21 8 0 -1.193712 -2.278194 -2.084722 22 8 0 -1.128470 2.140393 -2.237607 23 1 0 1.625287 1.249101 -2.661438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388033 0.000000 3 C 2.491743 1.494117 0.000000 4 C 2.877588 2.521714 1.522566 0.000000 5 C 2.391859 2.716716 2.533845 1.509369 0.000000 6 C 1.396187 2.395508 2.905734 2.503749 1.395916 7 C 2.685814 2.077412 2.661645 3.119609 2.953098 8 C 2.822325 2.701912 3.809089 4.318591 3.785671 9 O 3.118093 3.512788 4.536975 4.621079 3.652287 10 C 3.274263 3.620180 4.217950 3.876555 2.793374 11 C 3.050465 2.864130 3.060189 2.778664 2.221153 12 H 1.101383 2.165598 3.467132 3.971348 3.394259 13 H 2.154622 1.103459 2.214812 3.517404 3.812612 14 H 2.988679 2.124922 1.125601 2.167858 3.294919 15 H 3.385018 2.156136 1.122096 2.177805 3.283972 16 H 3.396338 3.219063 2.159495 1.127249 2.129973 17 H 3.865085 3.339877 2.195558 1.130407 2.183936 18 H 3.397915 3.796448 3.514553 2.230025 1.100820 19 H 2.170612 3.390966 4.003139 3.488712 2.177550 20 H 3.443687 2.434057 2.688458 3.431081 3.696299 21 O 3.452850 3.289921 4.558442 5.317419 4.880530 22 O 4.160491 4.713178 5.229513 4.626358 3.346681 23 H 3.888791 3.585333 3.340071 2.738292 2.438565 6 7 8 9 10 6 C 0.000000 7 C 3.065274 0.000000 8 C 3.381041 1.490077 0.000000 9 O 3.170560 2.346550 1.400056 0.000000 10 C 2.800990 2.309363 2.270952 1.411549 0.000000 11 C 2.745910 1.415046 2.351671 2.378189 1.490504 12 H 2.167579 3.364381 3.015380 3.251112 3.784839 13 H 3.390641 2.476014 2.806699 3.905233 4.315820 14 H 3.512157 3.715847 4.733690 5.494687 5.255482 15 H 3.831816 2.623824 3.942639 4.845885 4.521081 16 H 2.947655 4.195255 5.308880 5.556344 4.820074 17 H 3.426250 3.378965 4.748939 5.050656 4.123769 18 H 2.184013 3.683024 4.476368 4.073549 2.935920 19 H 1.100113 3.882722 3.889162 3.312752 2.998930 20 H 3.971353 1.100121 2.249840 3.333098 3.317521 21 O 4.292579 2.503627 1.220509 2.233714 3.401567 22 O 3.386441 3.518887 3.389865 2.226816 1.220557 23 H 3.392194 2.255661 3.372549 3.366860 2.252404 11 12 13 14 15 11 C 0.000000 12 H 3.875357 0.000000 13 H 3.616662 2.486124 0.000000 14 H 4.168564 3.815383 2.577166 0.000000 15 H 3.170563 4.306511 2.522003 1.800486 0.000000 16 H 3.854885 4.411447 4.172206 2.243218 2.920080 17 H 2.845825 4.965920 4.236473 2.883776 2.309214 18 H 2.590027 4.316178 4.882000 4.259807 4.136280 19 H 3.420029 2.502271 4.293043 4.552094 4.926964 20 H 2.214136 4.123452 2.524503 3.662995 2.207251 21 O 3.556674 3.307790 2.986536 5.336915 4.640618 22 O 2.502417 4.592966 5.470691 6.232749 5.592869 23 H 1.077388 4.814958 4.379918 4.423759 3.283292 16 17 18 19 20 16 H 0.000000 17 H 1.806691 0.000000 18 H 2.660509 2.495338 0.000000 19 H 3.799342 4.346126 2.540109 0.000000 20 H 4.490663 3.493439 4.437481 4.882918 0.000000 21 O 6.254526 5.805873 5.638193 4.733486 2.925032 22 O 5.449300 4.809416 3.105856 3.230074 4.498082 23 H 3.773746 2.387976 2.487350 4.066212 2.696239 21 22 23 21 O 0.000000 22 O 4.421713 0.000000 23 H 4.552051 2.925272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748057 -0.652773 -1.444884 2 6 0 -1.146888 -1.367295 -0.323712 3 6 0 -2.309278 -0.887118 0.482926 4 6 0 -2.466638 0.627276 0.475653 5 6 0 -1.369322 1.339894 -0.276855 6 6 0 -0.831747 0.740629 -1.417239 7 6 0 0.290125 -0.723139 1.031166 8 6 0 1.485189 -1.095931 0.222971 9 8 0 2.056493 0.073894 -0.292080 10 6 0 1.365758 1.171483 0.265283 11 6 0 0.237636 0.688659 1.111346 12 1 0 -0.214668 -1.155602 -2.266896 13 1 0 -0.926117 -2.446851 -0.265065 14 1 0 -3.238369 -1.353674 0.051539 15 1 0 -2.227884 -1.258406 1.538682 16 1 0 -3.435566 0.878876 -0.042581 17 1 0 -2.556929 1.027224 1.529081 18 1 0 -1.267463 2.420081 -0.090775 19 1 0 -0.339664 1.342528 -2.195584 20 1 0 -0.045673 -1.380403 1.846953 21 8 0 2.038081 -2.147354 -0.057140 22 8 0 1.833166 2.269135 0.007503 23 1 0 -0.210252 1.310723 1.868444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575111 0.8814301 0.6673313 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 470.5433385625 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.011870 0.004999 -0.019865 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) = -0.482397174470E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010581958 0.008089719 0.006663434 2 6 0.011757350 -0.006130055 -0.008788231 3 6 0.000696573 0.000729109 0.000264689 4 6 -0.008856102 0.007648712 -0.000345816 5 6 0.011003551 -0.010913976 -0.006471987 6 6 0.003969898 0.000375623 -0.002344660 7 6 0.010393252 -0.002399007 -0.007335875 8 6 0.002248542 -0.000428126 0.000254142 9 8 -0.002199689 0.003501627 -0.002189197 10 6 0.000801256 0.005300660 -0.006793133 11 6 -0.018358186 -0.007528526 0.018708357 12 1 -0.000255521 0.000012256 0.000192806 13 1 0.001079769 -0.000900168 0.000559692 14 1 0.000157254 0.000019409 0.000077021 15 1 0.000071629 -0.000228022 0.000053388 16 1 -0.000354047 0.001199019 -0.001045400 17 1 -0.005539879 -0.002582845 0.003623244 18 1 -0.000271836 -0.000462949 0.002009278 19 1 0.000252814 0.000440474 0.000430962 20 1 -0.001728608 -0.000330889 0.003919726 21 8 -0.000100031 -0.001050527 0.000853666 22 8 -0.000488735 0.002800935 0.002101979 23 1 0.006302703 0.002837549 -0.004398086 ------------------------------------------------------------------- Cartesian Forces: Max 0.018708357 RMS 0.005503867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011401432 RMS 0.001827563 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 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 --- -0.03817 -0.00795 0.00195 0.00597 0.00678 Eigenvalues --- 0.00830 0.01084 0.01153 0.01339 0.01592 Eigenvalues --- 0.01696 0.01887 0.02037 0.02144 0.02300 Eigenvalues --- 0.02469 0.02743 0.02893 0.02929 0.03235 Eigenvalues --- 0.03279 0.03377 0.03531 0.03649 0.03947 Eigenvalues --- 0.04069 0.04337 0.05060 0.05162 0.06782 Eigenvalues --- 0.07303 0.07925 0.08338 0.09775 0.09894 Eigenvalues --- 0.10411 0.12510 0.13705 0.15340 0.19511 Eigenvalues --- 0.23205 0.24626 0.25079 0.27470 0.28842 Eigenvalues --- 0.31024 0.31308 0.31924 0.32306 0.32899 Eigenvalues --- 0.33217 0.35048 0.35542 0.35713 0.35978 Eigenvalues --- 0.37286 0.37868 0.39924 0.42926 0.52075 Eigenvalues --- 0.63496 1.16264 1.171971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D88 A57 R17 1 0.49424 0.40282 -0.18362 0.18281 0.17132 D96 D89 A39 D97 D100 1 0.16954 -0.16551 -0.16430 0.15046 -0.13577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05615 -0.03159 -0.00176 -0.03817 2 R2 -0.03089 0.06159 0.00050 -0.00795 3 R3 -0.00382 0.00149 0.00027 0.00195 4 R4 0.01952 -0.02584 -0.00044 0.00597 5 R5 -0.32030 0.49424 0.00081 0.00678 6 R6 0.00724 -0.00437 -0.00030 0.00830 7 R7 -0.06165 0.12464 0.00174 0.01084 8 R8 -0.01112 -0.01241 0.00202 0.01153 9 R9 -0.00312 0.00185 0.00018 0.01339 10 R10 -0.00141 -0.00059 -0.00207 0.01592 11 R11 -0.00800 0.00581 -0.00018 0.01696 12 R12 -0.00393 0.00450 -0.00046 0.01887 13 R13 -0.01410 0.00861 -0.00025 0.02037 14 R14 0.04808 -0.07533 0.00107 0.02144 15 R15 -0.38598 0.40282 0.00066 0.02300 16 R16 0.00855 -0.00870 0.00246 0.02469 17 R17 -0.05914 0.17132 -0.00031 0.02743 18 R18 -0.00318 0.00275 0.00493 0.02893 19 R19 0.01453 0.00602 0.00264 0.02929 20 R20 0.09371 -0.06263 -0.00099 0.03235 21 R21 0.01436 -0.04988 -0.00062 0.03279 22 R22 -0.00782 -0.01409 0.00220 0.03377 23 R23 -0.00037 -0.00109 -0.00001 0.03531 24 R24 -0.01498 -0.00442 0.00046 0.03649 25 R25 0.01144 0.01122 -0.00059 0.03947 26 R26 -0.00039 -0.00164 -0.00048 0.04069 27 R27 0.02751 -0.07239 0.00192 0.04337 28 R28 0.10940 0.04148 -0.00140 0.05060 29 A1 -0.01654 0.01099 -0.00225 0.05162 30 A2 -0.00350 0.01121 -0.00075 0.06782 31 A3 0.02816 -0.02334 -0.00227 0.07303 32 A4 -0.03731 0.03912 -0.00090 0.07925 33 A5 0.01825 -0.05870 -0.00412 0.08338 34 A6 -0.01777 0.02461 0.00282 0.09775 35 A7 0.02320 -0.07882 -0.00058 0.09894 36 A8 0.06654 -0.03237 0.00683 0.10411 37 A9 -0.00656 -0.01122 0.00528 0.12510 38 A10 0.06443 -0.01154 -0.00030 0.13705 39 A11 0.05792 -0.02947 -0.00010 0.15340 40 A12 0.05155 -0.03385 0.00534 0.19511 41 A13 -0.01203 0.01352 -0.01130 0.23205 42 A14 0.00665 -0.00437 -0.00597 0.24626 43 A15 -0.00569 -0.00487 0.00460 0.25079 44 A16 0.00298 -0.02095 -0.00786 0.27470 45 A17 0.00338 0.01304 -0.00064 0.28842 46 A18 0.00604 0.00221 -0.00032 0.31024 47 A19 -0.00857 0.00865 0.00268 0.31308 48 A20 0.00811 -0.00976 0.00301 0.31924 49 A21 0.01053 0.02900 0.00093 0.32306 50 A22 0.00869 -0.00658 -0.00304 0.32899 51 A23 -0.02238 -0.01554 -0.00355 0.33217 52 A24 0.00535 -0.00832 -0.00778 0.35048 53 A25 -0.02727 0.04755 -0.00129 0.35542 54 A26 0.07041 -0.03345 0.00263 0.35713 55 A27 -0.00776 -0.00702 -0.00250 0.35978 56 A28 0.05223 -0.02008 -0.00182 0.37286 57 A29 0.03664 -0.03312 0.00361 0.37868 58 A30 -0.02120 0.00008 0.00782 0.39924 59 A31 0.05335 -0.07171 0.00036 0.42926 60 A32 0.05944 -0.05250 0.00437 0.52075 61 A33 0.05565 -0.02969 -0.00199 0.63496 62 A34 -0.01776 0.00080 0.00102 1.16264 63 A35 0.02878 -0.01796 0.00331 1.17197 64 A36 -0.00341 0.01594 0.000001000.00000 65 A37 0.00668 0.03105 0.000001000.00000 66 A38 0.00586 -0.03970 0.000001000.00000 67 A39 0.12265 -0.16430 0.000001000.00000 68 A40 -0.03291 0.01120 0.000001000.00000 69 A41 0.01291 0.00118 0.000001000.00000 70 A42 -0.06222 0.09550 0.000001000.00000 71 A43 0.02460 0.00610 0.000001000.00000 72 A44 -0.01358 -0.00569 0.000001000.00000 73 A45 -0.01110 -0.00028 0.000001000.00000 74 A46 0.00586 -0.02006 0.000001000.00000 75 A47 0.01268 0.01064 0.000001000.00000 76 A48 -0.00282 -0.00320 0.000001000.00000 77 A49 -0.00983 -0.00693 0.000001000.00000 78 A50 0.00985 -0.00412 0.000001000.00000 79 A51 0.00568 0.02065 0.000001000.00000 80 A52 0.14879 -0.08640 0.000001000.00000 81 A53 -0.00768 -0.00611 0.000001000.00000 82 A54 -0.07978 0.04537 0.000001000.00000 83 A55 0.01846 -0.00794 0.000001000.00000 84 A56 -0.00747 0.02863 0.000001000.00000 85 A57 -0.12747 0.18281 0.000001000.00000 86 A58 -0.16402 0.12351 0.000001000.00000 87 A59 -0.01679 -0.02667 0.000001000.00000 88 A60 -0.11768 0.08730 0.000001000.00000 89 D1 0.10370 -0.11096 0.000001000.00000 90 D2 0.02435 -0.04781 0.000001000.00000 91 D3 -0.05027 0.01593 0.000001000.00000 92 D4 0.02546 -0.06897 0.000001000.00000 93 D5 0.15656 -0.12051 0.000001000.00000 94 D6 0.07721 -0.05735 0.000001000.00000 95 D7 0.00259 0.00639 0.000001000.00000 96 D8 0.07832 -0.07851 0.000001000.00000 97 D9 0.00966 -0.00492 0.000001000.00000 98 D10 0.05864 -0.01124 0.000001000.00000 99 D11 -0.03953 0.00085 0.000001000.00000 100 D12 0.00946 -0.00548 0.000001000.00000 101 D13 -0.11210 0.11572 0.000001000.00000 102 D14 -0.11128 0.09482 0.000001000.00000 103 D15 -0.10338 0.09244 0.000001000.00000 104 D16 -0.05889 0.03623 0.000001000.00000 105 D17 -0.05807 0.01534 0.000001000.00000 106 D18 -0.05017 0.01295 0.000001000.00000 107 D19 0.03975 -0.01585 0.000001000.00000 108 D20 0.04058 -0.03674 0.000001000.00000 109 D21 0.04848 -0.03913 0.000001000.00000 110 D22 -0.05511 0.02619 0.000001000.00000 111 D23 -0.05428 0.00530 0.000001000.00000 112 D24 -0.04638 0.00291 0.000001000.00000 113 D25 0.03475 0.01880 0.000001000.00000 114 D26 0.00324 0.03317 0.000001000.00000 115 D27 -0.00387 0.04456 0.000001000.00000 116 D28 0.05284 -0.00150 0.000001000.00000 117 D29 0.02133 0.01287 0.000001000.00000 118 D30 0.01422 0.02427 0.000001000.00000 119 D31 0.03716 0.02108 0.000001000.00000 120 D32 0.00565 0.03545 0.000001000.00000 121 D33 -0.00146 0.04685 0.000001000.00000 122 D34 -0.00353 0.05049 0.000001000.00000 123 D35 -0.01347 0.03335 0.000001000.00000 124 D36 0.01974 0.03476 0.000001000.00000 125 D37 0.01369 -0.01155 0.000001000.00000 126 D38 0.02476 -0.02103 0.000001000.00000 127 D39 0.04181 -0.02069 0.000001000.00000 128 D40 0.01095 -0.00014 0.000001000.00000 129 D41 0.02202 -0.00962 0.000001000.00000 130 D42 0.03907 -0.00928 0.000001000.00000 131 D43 0.00007 0.00190 0.000001000.00000 132 D44 0.01113 -0.00758 0.000001000.00000 133 D45 0.02818 -0.00724 0.000001000.00000 134 D46 0.09969 -0.08957 0.000001000.00000 135 D47 0.02154 -0.04013 0.000001000.00000 136 D48 -0.08084 0.03763 0.000001000.00000 137 D49 0.01276 -0.00550 0.000001000.00000 138 D50 0.08892 -0.07821 0.000001000.00000 139 D51 0.01076 -0.02877 0.000001000.00000 140 D52 -0.09161 0.04899 0.000001000.00000 141 D53 0.00198 0.00586 0.000001000.00000 142 D54 0.08921 -0.05657 0.000001000.00000 143 D55 0.01105 -0.00713 0.000001000.00000 144 D56 -0.09132 0.07063 0.000001000.00000 145 D57 0.00228 0.02750 0.000001000.00000 146 D58 0.00281 -0.02925 0.000001000.00000 147 D59 0.02307 -0.05083 0.000001000.00000 148 D60 0.02114 -0.03044 0.000001000.00000 149 D61 -0.11430 0.10914 0.000001000.00000 150 D62 -0.16693 0.11901 0.000001000.00000 151 D63 -0.01679 0.06034 0.000001000.00000 152 D64 -0.06942 0.07021 0.000001000.00000 153 D65 0.07318 -0.02401 0.000001000.00000 154 D66 0.02055 -0.01414 0.000001000.00000 155 D67 -0.02576 0.06731 0.000001000.00000 156 D68 -0.07839 0.07718 0.000001000.00000 157 D69 -0.01350 0.02453 0.000001000.00000 158 D70 -0.01776 0.02430 0.000001000.00000 159 D71 0.01530 0.00849 0.000001000.00000 160 D72 -0.00296 -0.01331 0.000001000.00000 161 D73 -0.00722 -0.01354 0.000001000.00000 162 D74 0.02584 -0.02936 0.000001000.00000 163 D75 -0.00077 0.00406 0.000001000.00000 164 D76 -0.00503 0.00383 0.000001000.00000 165 D77 0.02803 -0.01198 0.000001000.00000 166 D78 0.04164 -0.00264 0.000001000.00000 167 D79 0.00245 -0.01984 0.000001000.00000 168 D80 0.02582 -0.02812 0.000001000.00000 169 D81 -0.01336 -0.04533 0.000001000.00000 170 D82 0.00809 0.00163 0.000001000.00000 171 D83 -0.03110 -0.01558 0.000001000.00000 172 D84 0.02097 -0.00961 0.000001000.00000 173 D85 0.00904 0.00850 0.000001000.00000 174 D86 0.02075 0.01794 0.000001000.00000 175 D87 0.00882 0.03605 0.000001000.00000 176 D88 0.17204 -0.18362 0.000001000.00000 177 D89 0.16010 -0.16551 0.000001000.00000 178 D90 -0.00142 -0.02442 0.000001000.00000 179 D91 -0.00821 -0.04350 0.000001000.00000 180 D92 0.17412 -0.12537 0.000001000.00000 181 D93 -0.00558 -0.00105 0.000001000.00000 182 D94 -0.01238 -0.02013 0.000001000.00000 183 D95 0.16995 -0.10200 0.000001000.00000 184 D96 -0.13243 0.16954 0.000001000.00000 185 D97 -0.13923 0.15046 0.000001000.00000 186 D98 0.04310 0.06859 0.000001000.00000 187 D99 -0.08424 0.06230 0.000001000.00000 188 D100 0.07513 -0.13577 0.000001000.00000 189 D101 -0.01876 -0.01050 0.000001000.00000 190 D102 -0.00920 -0.02488 0.000001000.00000 191 D103 0.01398 -0.00296 0.000001000.00000 192 D104 0.01424 0.00568 0.000001000.00000 193 D105 -0.01206 0.01386 0.000001000.00000 194 D106 -0.00136 0.01495 0.000001000.00000 195 D107 -0.19351 0.10402 0.000001000.00000 196 D108 -0.01291 0.00258 0.000001000.00000 197 D109 -0.00221 0.00367 0.000001000.00000 198 D110 -0.19436 0.09273 0.000001000.00000 199 D111 -0.11919 0.06735 0.000001000.00000 200 D112 -0.17983 0.05693 0.000001000.00000 201 D113 0.09934 -0.02943 0.000001000.00000 202 D114 0.03870 -0.03985 0.000001000.00000 203 D115 0.00061 0.02725 0.000001000.00000 204 D116 0.13780 -0.03499 0.000001000.00000 RFO step: Lambda0=8.125667454D-05 Lambda=-8.02632933D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.02868437 RMS(Int)= 0.00076510 Iteration 2 RMS(Cart)= 0.00079886 RMS(Int)= 0.00047086 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00047086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.01140 0.00000 0.04460 0.04433 2.66733 R2 2.63841 -0.00255 0.00000 0.00112 0.00074 2.63915 R3 2.08131 0.00027 0.00000 -0.00167 -0.00167 2.07964 R4 2.82347 -0.00187 0.00000 0.00345 0.00376 2.82724 R5 3.92574 0.00042 0.00000 -0.01984 -0.01999 3.90575 R6 2.08523 0.00071 0.00000 0.00123 0.00123 2.08646 R7 4.59970 -0.00200 0.00000 0.01774 0.01737 4.61708 R8 2.87723 0.00003 0.00000 0.00301 0.00291 2.88014 R9 2.12708 0.00013 0.00000 -0.00072 -0.00072 2.12636 R10 2.12045 0.00007 0.00000 0.00088 0.00088 2.12134 R11 2.85229 -0.00995 0.00000 -0.04049 -0.04062 2.81167 R12 2.13019 -0.00071 0.00000 0.00291 0.00291 2.13310 R13 2.13616 -0.00565 0.00000 -0.01780 -0.01729 2.11887 R14 2.63790 -0.00314 0.00000 -0.01750 -0.01759 2.62031 R15 4.19737 -0.00121 0.00000 0.05659 0.05724 4.25462 R16 2.08025 -0.00092 0.00000 -0.00002 -0.00002 2.08023 R17 4.60822 -0.00015 0.00000 -0.04348 -0.04314 4.56509 R18 2.07891 0.00018 0.00000 0.00111 0.00111 2.08002 R19 2.81584 0.00034 0.00000 0.01798 0.01792 2.83376 R20 2.67405 -0.00069 0.00000 -0.01454 -0.01373 2.66032 R21 2.07893 -0.00098 0.00000 -0.00349 -0.00310 2.07582 R22 2.64572 0.00613 0.00000 0.02320 0.02288 2.66860 R23 2.30643 0.00096 0.00000 -0.00060 -0.00060 2.30582 R24 2.66744 0.00036 0.00000 -0.00296 -0.00318 2.66427 R25 2.81664 0.00002 0.00000 -0.02005 -0.01981 2.79683 R26 2.30652 0.00255 0.00000 0.00125 0.00125 2.30776 R27 2.03597 0.00547 0.00000 0.00071 0.00052 2.03649 R28 4.51262 -0.00319 0.00000 0.20457 0.20391 4.71653 A1 2.07205 -0.00325 0.00000 -0.00908 -0.00965 2.06241 A2 2.10249 0.00182 0.00000 0.00009 0.00032 2.10281 A3 2.09375 0.00148 0.00000 0.00762 0.00787 2.10162 A4 2.08769 -0.00151 0.00000 -0.01067 -0.01040 2.07730 A5 1.74003 -0.00076 0.00000 0.01877 0.01853 1.75856 A6 2.08181 0.00078 0.00000 -0.00285 -0.00335 2.07846 A7 2.20571 -0.00073 0.00000 0.01565 0.01539 2.22110 A8 1.65730 0.00086 0.00000 0.00075 0.00066 1.65796 A9 2.02793 0.00056 0.00000 -0.00065 -0.00093 2.02699 A10 1.44269 0.00132 0.00000 -0.00111 -0.00131 1.44138 A11 1.70147 0.00030 0.00000 0.01266 0.01288 1.71434 A12 1.42712 0.00006 0.00000 0.01767 0.01786 1.44498 A13 1.97957 -0.00145 0.00000 -0.00051 -0.00048 1.97908 A14 1.87763 0.00025 0.00000 0.00987 0.00979 1.88742 A15 1.92323 0.00063 0.00000 -0.00472 -0.00466 1.91857 A16 1.90195 0.00060 0.00000 -0.00129 -0.00118 1.90077 A17 1.91889 0.00034 0.00000 -0.00080 -0.00096 1.91792 A18 1.85804 -0.00029 0.00000 -0.00242 -0.00240 1.85564 A19 1.97887 0.00272 0.00000 -0.00187 -0.00298 1.97588 A20 1.88918 0.00017 0.00000 -0.00516 -0.00513 1.88406 A21 1.93447 -0.00227 0.00000 0.00144 0.00219 1.93666 A22 1.86535 -0.00116 0.00000 -0.01177 -0.01126 1.85409 A23 1.93439 0.00043 0.00000 0.01666 0.01674 1.95113 A24 1.85543 -0.00001 0.00000 -0.00039 -0.00080 1.85462 A25 2.07668 0.00070 0.00000 0.01865 0.01951 2.09619 A26 1.64682 0.00189 0.00000 0.03746 0.03752 1.68434 A27 2.03340 -0.00048 0.00000 0.00627 0.00640 2.03980 A28 1.47194 0.00096 0.00000 0.04371 0.04425 1.51619 A29 1.67709 -0.00038 0.00000 -0.03999 -0.04013 1.63697 A30 2.12200 -0.00078 0.00000 -0.01867 -0.01997 2.10203 A31 2.13001 0.00091 0.00000 -0.03904 -0.04039 2.08962 A32 1.68616 0.00022 0.00000 -0.01308 -0.01359 1.67258 A33 1.38884 -0.00046 0.00000 -0.02037 -0.02062 1.36822 A34 2.05749 0.00205 0.00000 -0.00449 -0.00483 2.05265 A35 2.10042 -0.00056 0.00000 0.00511 0.00519 2.10561 A36 2.11224 -0.00139 0.00000 0.00162 0.00177 2.11402 A37 1.69458 0.00155 0.00000 0.00974 0.00935 1.70392 A38 1.89722 -0.00051 0.00000 -0.01244 -0.01314 1.88408 A39 1.65814 -0.00105 0.00000 0.02110 0.02100 1.67914 A40 1.88609 -0.00293 0.00000 -0.04901 -0.04870 1.83739 A41 2.09155 0.00096 0.00000 -0.00155 -0.00163 2.08992 A42 2.14449 0.00210 0.00000 0.03813 0.03789 2.18238 A43 1.89416 0.00044 0.00000 0.01635 0.01599 1.91015 A44 2.35085 -0.00064 0.00000 -0.00727 -0.00749 2.34336 A45 2.03814 0.00019 0.00000 -0.00940 -0.00958 2.02856 A46 1.88049 0.00038 0.00000 0.00162 0.00131 1.88180 A47 1.92051 -0.00306 0.00000 -0.02933 -0.02910 1.89141 A48 2.01362 0.00218 0.00000 0.01805 0.01778 2.03140 A49 2.34765 0.00092 0.00000 0.01253 0.01228 2.35993 A50 1.85870 0.00039 0.00000 0.00805 0.00575 1.86446 A51 1.66879 0.00136 0.00000 0.05000 0.04862 1.71741 A52 1.53993 -0.00072 0.00000 -0.05101 -0.05054 1.48939 A53 1.83688 0.00532 0.00000 0.06169 0.06160 1.89848 A54 2.25402 -0.00296 0.00000 -0.02408 -0.02475 2.22926 A55 2.12527 -0.00281 0.00000 -0.03786 -0.03720 2.08807 A56 1.66689 0.00183 0.00000 -0.06595 -0.06562 1.60127 A57 1.01641 0.00102 0.00000 -0.01738 -0.01733 0.99908 A58 1.14427 -0.00061 0.00000 0.04697 0.04717 1.19144 A59 0.93888 -0.00270 0.00000 -0.02320 -0.02412 0.91476 A60 1.81328 -0.00186 0.00000 0.02250 0.02206 1.83534 D1 0.63115 -0.00035 0.00000 0.01515 0.01506 0.64621 D2 -1.13891 -0.00047 0.00000 0.00581 0.00609 -1.13283 D3 -2.95966 -0.00060 0.00000 -0.02003 -0.01977 -2.97943 D4 -1.17814 -0.00037 0.00000 0.01438 0.01471 -1.16343 D5 -2.69508 0.00007 0.00000 0.00753 0.00722 -2.68786 D6 1.81804 -0.00004 0.00000 -0.00182 -0.00176 1.81628 D7 -0.00270 -0.00018 0.00000 -0.02766 -0.02762 -0.03032 D8 1.77881 0.00006 0.00000 0.00675 0.00686 1.78568 D9 -0.04717 0.00025 0.00000 -0.03591 -0.03619 -0.08336 D10 2.92343 0.00076 0.00000 -0.02123 -0.02155 2.90188 D11 -3.00508 -0.00021 0.00000 -0.02752 -0.02753 -3.03260 D12 -0.03447 0.00030 0.00000 -0.01284 -0.01290 -0.04737 D13 -0.54394 0.00002 0.00000 0.02000 0.02007 -0.52387 D14 1.56080 0.00004 0.00000 0.02488 0.02509 1.58588 D15 -2.70357 0.00016 0.00000 0.02504 0.02523 -2.67834 D16 1.27310 -0.00070 0.00000 0.04001 0.03970 1.31280 D17 -2.90535 -0.00068 0.00000 0.04489 0.04472 -2.86063 D18 -0.88653 -0.00056 0.00000 0.04505 0.04486 -0.84167 D19 3.03344 0.00019 0.00000 0.05458 0.05441 3.08785 D20 -1.14501 0.00020 0.00000 0.05946 0.05943 -1.08558 D21 0.87381 0.00032 0.00000 0.05962 0.05958 0.93339 D22 1.68881 -0.00044 0.00000 0.03485 0.03453 1.72334 D23 -2.48964 -0.00043 0.00000 0.03973 0.03955 -2.45009 D24 -0.47082 -0.00031 0.00000 0.03989 0.03969 -0.43113 D25 -0.96055 0.00090 0.00000 -0.01134 -0.01114 -0.97169 D26 0.99143 -0.00178 0.00000 -0.06406 -0.06366 0.92777 D27 -3.07140 -0.00014 0.00000 -0.01564 -0.01567 -3.08708 D28 -3.07591 0.00240 0.00000 -0.00433 -0.00442 -3.08033 D29 -1.12393 -0.00029 0.00000 -0.05705 -0.05694 -1.18087 D30 1.09642 0.00136 0.00000 -0.00863 -0.00895 1.08747 D31 1.16047 0.00161 0.00000 -0.00590 -0.00578 1.15469 D32 3.11245 -0.00108 0.00000 -0.05863 -0.05830 3.05415 D33 -0.95039 0.00057 0.00000 -0.01020 -0.01031 -0.96069 D34 0.08597 -0.00021 0.00000 -0.01845 -0.01866 0.06731 D35 -2.03635 0.00090 0.00000 -0.00866 -0.00893 -2.04527 D36 2.18869 0.00064 0.00000 -0.00432 -0.00436 2.18432 D37 -0.05984 -0.00010 0.00000 -0.03263 -0.03276 -0.09260 D38 2.00651 0.00022 0.00000 -0.05191 -0.05190 1.95461 D39 -2.24828 -0.00095 0.00000 -0.05461 -0.05466 -2.30294 D40 -2.15077 0.00011 0.00000 -0.04391 -0.04403 -2.19481 D41 -0.08442 0.00043 0.00000 -0.06319 -0.06318 -0.14760 D42 1.94398 -0.00075 0.00000 -0.06588 -0.06594 1.87804 D43 2.10216 -0.00007 0.00000 -0.03980 -0.03993 2.06222 D44 -2.11468 0.00025 0.00000 -0.05909 -0.05908 -2.17376 D45 -0.08628 -0.00093 0.00000 -0.06178 -0.06184 -0.14812 D46 0.61631 0.00178 0.00000 0.03317 0.03356 0.64987 D47 -1.11907 0.00102 0.00000 0.05472 0.05460 -1.06446 D48 -2.85764 -0.00014 0.00000 0.04904 0.04909 -2.80855 D49 -1.54226 -0.00004 0.00000 0.04799 0.04813 -1.49413 D50 -1.46377 0.00074 0.00000 0.04849 0.04895 -1.41481 D51 3.08404 -0.00002 0.00000 0.07003 0.07000 -3.12914 D52 1.34547 -0.00118 0.00000 0.06436 0.06448 1.40995 D53 2.66084 -0.00107 0.00000 0.06330 0.06352 2.72437 D54 2.80479 0.00120 0.00000 0.04699 0.04774 2.85254 D55 1.06942 0.00043 0.00000 0.06854 0.06879 1.13821 D56 -0.66915 -0.00073 0.00000 0.06286 0.06327 -0.60588 D57 0.64622 -0.00062 0.00000 0.06181 0.06232 0.70853 D58 1.55113 0.00207 0.00000 -0.00830 -0.00770 1.54344 D59 -0.66208 -0.00010 0.00000 -0.01961 -0.01841 -0.68050 D60 -2.68288 0.00107 0.00000 -0.01392 -0.01312 -2.69601 D61 -0.58553 -0.00105 0.00000 0.00582 0.00579 -0.57974 D62 2.72826 -0.00165 0.00000 -0.00932 -0.00926 2.71900 D63 1.13222 0.00105 0.00000 0.02974 0.02933 1.16155 D64 -1.83717 0.00046 0.00000 0.01461 0.01428 -1.82289 D65 2.90589 0.00089 0.00000 -0.01629 -0.01584 2.89004 D66 -0.06350 0.00029 0.00000 -0.03142 -0.03090 -0.09440 D67 1.20052 0.00144 0.00000 0.05259 0.05189 1.25240 D68 -1.76887 0.00084 0.00000 0.03745 0.03683 -1.73204 D69 1.09562 -0.00267 0.00000 -0.06948 -0.06997 1.02566 D70 2.97602 0.00352 0.00000 0.01472 0.01515 2.99117 D71 -1.18218 0.00066 0.00000 -0.02703 -0.02753 -1.20971 D72 -0.99516 -0.00364 0.00000 -0.08872 -0.08920 -1.08437 D73 0.88523 0.00255 0.00000 -0.00452 -0.00408 0.88115 D74 3.01021 -0.00031 0.00000 -0.04628 -0.04676 2.96345 D75 -3.13946 -0.00280 0.00000 -0.05864 -0.05919 3.08454 D76 -1.25906 0.00339 0.00000 0.02555 0.02593 -1.23313 D77 0.86592 0.00053 0.00000 -0.01620 -0.01675 0.84917 D78 1.95448 0.00126 0.00000 -0.00961 -0.00970 1.94478 D79 -0.33649 0.00033 0.00000 -0.01361 -0.01314 -0.34963 D80 -0.15428 -0.00046 0.00000 -0.05133 -0.05076 -0.20504 D81 -2.44525 -0.00139 0.00000 -0.05533 -0.05420 -2.49945 D82 -2.26380 0.00061 0.00000 -0.01025 -0.01072 -2.27452 D83 1.72841 -0.00032 0.00000 -0.01426 -0.01416 1.71425 D84 1.85319 0.00088 0.00000 -0.00482 -0.00543 1.84776 D85 -1.29768 0.00021 0.00000 -0.05029 -0.05047 -1.34815 D86 -0.10791 0.00160 0.00000 0.01792 0.01779 -0.09012 D87 3.02440 0.00093 0.00000 -0.02755 -0.02725 2.99715 D88 -2.68563 0.00080 0.00000 0.02550 0.02458 -2.66105 D89 0.44668 0.00013 0.00000 -0.01997 -0.02046 0.42623 D90 0.00104 0.00190 0.00000 0.07457 0.07399 0.07503 D91 -1.75732 -0.00160 0.00000 -0.00465 -0.00561 -1.76293 D92 1.77275 -0.00012 0.00000 0.00050 -0.00003 1.77272 D93 1.82196 0.00218 0.00000 0.05917 0.05913 1.88110 D94 0.06360 -0.00132 0.00000 -0.02005 -0.02046 0.04314 D95 -2.68952 0.00016 0.00000 -0.01490 -0.01488 -2.70440 D96 -1.90437 0.00248 0.00000 0.03434 0.03389 -1.87049 D97 2.62045 -0.00102 0.00000 -0.04488 -0.04571 2.57474 D98 -0.13267 0.00046 0.00000 -0.03973 -0.04013 -0.17280 D99 -1.76512 -0.00138 0.00000 -0.02378 -0.02332 -1.78844 D100 2.02620 -0.00058 0.00000 0.01619 0.01687 2.04307 D101 0.10588 -0.00076 0.00000 -0.00375 -0.00394 0.10193 D102 -3.02833 -0.00022 0.00000 0.03248 0.03202 -2.99630 D103 -0.06726 0.00008 0.00000 -0.00667 -0.00664 -0.07390 D104 3.02570 0.00070 0.00000 0.01525 0.01496 3.04066 D105 -1.89937 -0.00105 0.00000 -0.02024 -0.02189 -1.92127 D106 -0.00019 0.00085 0.00000 0.01646 0.01717 0.01698 D107 2.78860 -0.00073 0.00000 0.01324 0.01307 2.80167 D108 1.30386 -0.00184 0.00000 -0.04779 -0.04915 1.25470 D109 -3.08015 0.00006 0.00000 -0.01109 -0.01009 -3.09023 D110 -0.29135 -0.00151 0.00000 -0.01431 -0.01419 -0.30554 D111 -1.91896 0.00087 0.00000 0.03933 0.03920 -1.87976 D112 -1.24406 -0.00173 0.00000 0.02738 0.02701 -1.21705 D113 1.66696 0.00107 0.00000 0.02616 0.02636 1.69332 D114 2.34186 -0.00153 0.00000 0.01421 0.01417 2.35603 D115 0.45643 -0.00075 0.00000 0.01524 0.01492 0.47135 D116 -0.32595 0.00080 0.00000 -0.00801 -0.00827 -0.33423 Item Value Threshold Converged? Maximum Force 0.011401 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.129753 0.001800 NO RMS Displacement 0.028639 0.001200 NO Predicted change in Energy=-3.221708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359071 -0.579499 0.526381 2 6 0 1.321367 -1.319598 -0.193723 3 6 0 2.722943 -0.802541 -0.274812 4 6 0 2.811175 0.717981 -0.218984 5 6 0 1.480222 1.383057 -0.221526 6 6 0 0.417324 0.814459 0.463772 7 6 0 0.828297 -0.808039 -2.134598 8 6 0 -0.611744 -1.223976 -2.090351 9 8 0 -1.431149 -0.075425 -2.030227 10 6 0 -0.600369 1.055059 -2.170011 11 6 0 0.806049 0.596932 -2.220652 12 1 0 -0.515016 -1.081290 0.968278 13 1 0 1.200511 -2.413425 -0.283124 14 1 0 3.305672 -1.233410 0.585942 15 1 0 3.216335 -1.179629 -1.209969 16 1 0 3.304081 1.002252 0.755897 17 1 0 3.474661 1.111446 -1.032738 18 1 0 1.455861 2.446337 -0.505465 19 1 0 -0.427101 1.427540 0.813939 20 1 0 1.568611 -1.458041 -2.620487 21 8 0 -1.190294 -2.296998 -2.142922 22 8 0 -1.163298 2.135851 -2.249829 23 1 0 1.562984 1.244478 -2.631867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411492 0.000000 3 C 2.505903 1.496108 0.000000 4 C 2.872601 2.524261 1.524103 0.000000 5 C 2.380750 2.707463 2.514764 1.487874 0.000000 6 C 1.396579 2.409106 2.911370 2.491181 1.386610 7 C 2.711681 2.066835 2.654905 3.151209 2.980898 8 C 2.864458 2.709845 3.820200 4.357704 3.829549 9 O 3.161522 3.535117 4.568004 4.680534 3.724869 10 C 3.295882 3.638376 4.252866 3.944459 2.869326 11 C 3.021584 2.836738 3.069088 2.835817 2.251445 12 H 1.100497 2.186169 3.479562 3.963649 3.386682 13 H 2.174075 1.104108 2.216487 3.521939 3.807270 14 H 3.018874 2.133723 1.125219 2.168032 3.290923 15 H 3.396914 2.154821 1.122563 2.178791 3.249380 16 H 3.350775 3.197487 2.158092 1.128787 2.104003 17 H 3.872602 3.354191 2.191547 1.121260 2.170167 18 H 3.379843 3.781208 3.494840 2.214985 1.100808 19 H 2.174618 3.408708 4.010165 3.472296 2.170725 20 H 3.483906 2.443251 2.695246 3.470771 3.719498 21 O 3.532069 3.326128 4.586574 5.366879 4.936215 22 O 4.171100 4.726654 5.257158 4.683067 3.415978 23 H 3.840681 3.546464 3.330390 2.767161 2.415739 6 7 8 9 10 6 C 0.000000 7 C 3.090780 0.000000 8 C 3.426039 1.499560 0.000000 9 O 3.229361 2.377543 1.412164 0.000000 10 C 2.833796 2.348079 2.280455 1.409868 0.000000 11 C 2.721131 1.407779 2.311454 2.343796 1.480019 12 H 2.172015 3.392196 3.063483 3.292733 3.797384 13 H 3.404478 2.478662 2.822256 3.929917 4.339803 14 H 3.542773 3.704007 4.744342 5.533782 5.299955 15 H 3.822598 2.587613 3.928260 4.846772 4.525786 16 H 2.907570 4.214454 5.328311 5.598774 4.879391 17 H 3.416877 3.449893 4.824049 5.144961 4.231128 18 H 2.163563 3.693084 4.500894 4.125410 2.989055 19 H 1.100700 3.907392 3.936944 3.369910 3.012096 20 H 4.000296 1.098479 2.256053 3.355383 3.350086 21 O 4.365828 2.508342 1.220189 2.237432 3.403680 22 O 3.407062 3.556151 3.408530 2.238238 1.221216 23 H 3.328728 2.236038 3.334058 3.327002 2.220200 11 12 13 14 15 11 C 0.000000 12 H 3.838087 0.000000 13 H 3.601648 2.506715 0.000000 14 H 4.180340 3.842782 2.565036 0.000000 15 H 3.160242 4.321736 2.538669 1.798936 0.000000 16 H 3.906955 4.355657 4.143841 2.242114 2.938186 17 H 2.966034 4.972894 4.261267 2.854301 2.312395 18 H 2.604692 4.301212 4.871542 4.260693 4.091848 19 H 3.379247 2.515110 4.313430 4.589797 4.916113 20 H 2.228067 4.166854 2.551768 3.653632 2.186794 21 O 3.516569 3.407860 3.031229 5.365783 4.640828 22 O 2.499489 4.596354 5.491032 6.274170 5.590608 23 H 1.077666 4.763226 4.362136 4.419410 3.260622 16 17 18 19 20 16 H 0.000000 17 H 1.800066 0.000000 18 H 2.663143 2.476995 0.000000 19 H 3.755790 4.328266 2.514820 0.000000 20 H 4.523811 3.571588 4.441869 4.909657 0.000000 21 O 6.283917 5.883180 5.672974 4.816397 2.922922 22 O 5.502445 4.903201 3.162152 3.229607 4.529544 23 H 3.816679 2.495881 2.444898 3.983407 2.702549 21 22 23 21 O 0.000000 22 O 4.434220 0.000000 23 H 4.512389 2.893633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773189 -0.592740 -1.470620 2 6 0 -1.140813 -1.361232 -0.345194 3 6 0 -2.302862 -0.919456 0.487162 4 6 0 -2.503242 0.591406 0.493191 5 6 0 -1.429667 1.328173 -0.226794 6 6 0 -0.876126 0.797214 -1.381941 7 6 0 0.293974 -0.762056 1.016489 8 6 0 1.501842 -1.099638 0.194435 9 8 0 2.082526 0.089607 -0.298221 10 6 0 1.391425 1.176727 0.274737 11 6 0 0.270472 0.644045 1.081067 12 1 0 -0.249720 -1.059647 -2.318602 13 1 0 -0.921874 -2.443400 -0.339447 14 1 0 -3.231055 -1.408725 0.080724 15 1 0 -2.184062 -1.293139 1.539016 16 1 0 -3.463473 0.817140 -0.055590 17 1 0 -2.641539 0.973552 1.538209 18 1 0 -1.322289 2.399667 0.001564 19 1 0 -0.398184 1.444228 -2.133263 20 1 0 -0.020742 -1.435902 1.824908 21 8 0 2.082636 -2.137128 -0.079706 22 8 0 1.837697 2.288735 0.038835 23 1 0 -0.180806 1.261860 1.840025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595629 0.8651525 0.6561033 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 469.2942104162 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011327 -0.003289 -0.003995 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.479130970601E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004672454 -0.004973806 -0.006186413 2 6 -0.002667537 0.006156207 0.004410112 3 6 -0.000233531 -0.000459905 -0.000719287 4 6 -0.001219062 -0.001628273 0.003957164 5 6 0.002333294 0.002997382 -0.011854785 6 6 -0.002070966 -0.007327097 0.003167129 7 6 -0.011397831 -0.000518119 -0.000052927 8 6 -0.001465831 0.000654587 -0.003256044 9 8 0.000702449 -0.004015479 -0.002241781 10 6 -0.001494842 -0.003752571 -0.000313929 11 6 0.005304064 0.007302881 0.009766283 12 1 0.000481925 -0.000181229 -0.000368802 13 1 0.000417949 0.000713009 0.000228028 14 1 -0.000517391 -0.000076764 0.000265571 15 1 0.000344809 -0.000164305 0.000252743 16 1 0.000939374 0.001111019 -0.000734283 17 1 -0.002709668 -0.000821974 -0.001217236 18 1 0.000672211 0.001189223 0.001386674 19 1 0.000106173 -0.000212795 0.000324690 20 1 -0.000940014 0.000685706 0.004268398 21 8 -0.000090140 0.000000519 0.002596857 22 8 0.000126706 -0.000472728 0.001243851 23 1 0.008705405 0.003794511 -0.004922012 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854785 RMS 0.003634451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009776341 RMS 0.001411752 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 --- -0.03806 -0.00430 0.00244 0.00646 0.00785 Eigenvalues --- 0.00834 0.01054 0.01131 0.01375 0.01609 Eigenvalues --- 0.01847 0.01888 0.02046 0.02131 0.02321 Eigenvalues --- 0.02472 0.02749 0.02926 0.03195 0.03241 Eigenvalues --- 0.03280 0.03374 0.03554 0.03675 0.03953 Eigenvalues --- 0.04086 0.04346 0.05072 0.05270 0.06796 Eigenvalues --- 0.07347 0.07931 0.08831 0.09831 0.09890 Eigenvalues --- 0.10668 0.12867 0.13707 0.15345 0.19499 Eigenvalues --- 0.23408 0.24582 0.25156 0.27551 0.28844 Eigenvalues --- 0.31067 0.31365 0.32121 0.32342 0.32925 Eigenvalues --- 0.33322 0.35270 0.35547 0.35924 0.35995 Eigenvalues --- 0.37320 0.37973 0.40772 0.42923 0.52113 Eigenvalues --- 0.63489 1.16265 1.172141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 A57 D88 R17 1 0.49946 0.39109 0.18625 -0.18623 0.17547 A39 D96 D89 D97 D100 1 -0.16982 0.16653 -0.16264 0.15808 -0.14348 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04413 -0.03710 -0.00212 -0.03806 2 R2 -0.02987 0.06115 -0.00014 -0.00430 3 R3 -0.00330 0.00163 -0.00104 0.00244 4 R4 0.01712 -0.02638 -0.00027 0.00646 5 R5 -0.30980 0.49946 -0.00374 0.00785 6 R6 0.00675 -0.00454 0.00103 0.00834 7 R7 -0.06401 0.12243 -0.00194 0.01054 8 R8 -0.01271 -0.01265 0.00124 0.01131 9 R9 -0.00286 0.00198 -0.00156 0.01375 10 R10 -0.00160 -0.00070 -0.00045 0.01609 11 R11 0.00433 0.00558 0.00331 0.01847 12 R12 -0.00458 0.00414 -0.00016 0.01888 13 R13 -0.00878 0.00831 0.00012 0.02046 14 R14 0.05098 -0.07242 0.00040 0.02131 15 R15 -0.39287 0.39109 -0.00097 0.02321 16 R16 0.00835 -0.00860 -0.00047 0.02472 17 R17 -0.04142 0.17547 -0.00178 0.02749 18 R18 -0.00339 0.00266 0.00010 0.02926 19 R19 0.01013 0.00357 -0.00180 0.03195 20 R20 0.09754 -0.06172 0.00025 0.03241 21 R21 0.01605 -0.05157 -0.00024 0.03280 22 R22 -0.01504 -0.01579 0.00086 0.03374 23 R23 -0.00021 -0.00101 0.00095 0.03554 24 R24 -0.01548 -0.00343 -0.00119 0.03675 25 R25 0.01698 0.01332 -0.00045 0.03953 26 R26 -0.00070 -0.00175 -0.00105 0.04086 27 R27 0.02240 -0.06816 0.00206 0.04346 28 R28 0.05578 0.01402 0.00021 0.05072 29 A1 -0.01234 0.01026 -0.00197 0.05270 30 A2 -0.00392 0.01197 0.00097 0.06796 31 A3 0.02503 -0.02323 0.00113 0.07347 32 A4 -0.03427 0.04107 -0.00148 0.07931 33 A5 0.01352 -0.06316 0.00616 0.08831 34 A6 -0.01883 0.02782 0.00087 0.09831 35 A7 0.01789 -0.08093 -0.00060 0.09890 36 A8 0.06557 -0.03279 -0.00237 0.10668 37 A9 -0.00835 -0.00975 -0.00466 0.12867 38 A10 0.06449 -0.01207 0.00175 0.13707 39 A11 0.05296 -0.03002 -0.00158 0.15345 40 A12 0.04600 -0.03612 0.00234 0.19499 41 A13 -0.01087 0.01298 0.00105 0.23408 42 A14 0.00424 -0.00582 -0.00262 0.24582 43 A15 -0.00509 -0.00366 0.00346 0.25156 44 A16 0.00248 -0.02031 -0.00306 0.27551 45 A17 0.00381 0.01317 -0.00088 0.28844 46 A18 0.00666 0.00241 -0.00276 0.31067 47 A19 -0.00776 0.00952 -0.00206 0.31365 48 A20 0.00913 -0.00938 -0.00446 0.32121 49 A21 0.00950 0.02978 -0.00283 0.32342 50 A22 0.01125 -0.00396 0.00100 0.32925 51 A23 -0.02472 -0.02077 0.00322 0.33322 52 A24 0.00491 -0.00782 0.00223 0.35270 53 A25 -0.03257 0.04710 0.00062 0.35547 54 A26 0.06078 -0.03782 0.00479 0.35924 55 A27 -0.01036 -0.00722 -0.00320 0.35995 56 A28 0.04039 -0.02559 0.00244 0.37320 57 A29 0.04347 -0.02721 -0.00325 0.37973 58 A30 -0.01014 -0.00282 -0.01111 0.40772 59 A31 0.06283 -0.06741 -0.00094 0.42923 60 A32 0.06206 -0.05104 0.00082 0.52113 61 A33 0.05887 -0.02631 -0.00172 0.63489 62 A34 -0.01686 0.00178 0.00007 1.16265 63 A35 0.02703 -0.01873 -0.00059 1.17214 64 A36 -0.00378 0.01551 0.000001000.00000 65 A37 0.00161 0.03110 0.000001000.00000 66 A38 0.00757 -0.03515 0.000001000.00000 67 A39 0.11711 -0.16982 0.000001000.00000 68 A40 -0.01898 0.01554 0.000001000.00000 69 A41 0.01102 0.00519 0.000001000.00000 70 A42 -0.07353 0.09538 0.000001000.00000 71 A43 0.02152 0.00403 0.000001000.00000 72 A44 -0.01165 -0.00426 0.000001000.00000 73 A45 -0.00988 0.00119 0.000001000.00000 74 A46 0.00461 -0.01974 0.000001000.00000 75 A47 0.02149 0.01307 0.000001000.00000 76 A48 -0.00783 -0.00486 0.000001000.00000 77 A49 -0.01381 -0.00799 0.000001000.00000 78 A50 0.00969 -0.00499 0.000001000.00000 79 A51 -0.00552 0.01354 0.000001000.00000 80 A52 0.15974 -0.07908 0.000001000.00000 81 A53 -0.02658 -0.01157 0.000001000.00000 82 A54 -0.06726 0.04448 0.000001000.00000 83 A55 0.02648 -0.00223 0.000001000.00000 84 A56 0.00993 0.03750 0.000001000.00000 85 A57 -0.12153 0.18625 0.000001000.00000 86 A58 -0.17618 0.11797 0.000001000.00000 87 A59 -0.01095 -0.02296 0.000001000.00000 88 A60 -0.12460 0.08639 0.000001000.00000 89 D1 0.09691 -0.11303 0.000001000.00000 90 D2 0.02166 -0.04862 0.000001000.00000 91 D3 -0.04366 0.01740 0.000001000.00000 92 D4 0.02027 -0.07185 0.000001000.00000 93 D5 0.15073 -0.12143 0.000001000.00000 94 D6 0.07548 -0.05701 0.000001000.00000 95 D7 0.01017 0.00900 0.000001000.00000 96 D8 0.07409 -0.08024 0.000001000.00000 97 D9 0.01854 -0.00012 0.000001000.00000 98 D10 0.06359 -0.00887 0.000001000.00000 99 D11 -0.03193 0.00424 0.000001000.00000 100 D12 0.01311 -0.00451 0.000001000.00000 101 D13 -0.11362 0.11313 0.000001000.00000 102 D14 -0.11448 0.09170 0.000001000.00000 103 D15 -0.10690 0.08936 0.000001000.00000 104 D16 -0.06684 0.02960 0.000001000.00000 105 D17 -0.06770 0.00817 0.000001000.00000 106 D18 -0.06012 0.00582 0.000001000.00000 107 D19 0.02547 -0.02322 0.000001000.00000 108 D20 0.02461 -0.04465 0.000001000.00000 109 D21 0.03219 -0.04699 0.000001000.00000 110 D22 -0.06296 0.02199 0.000001000.00000 111 D23 -0.06383 0.00056 0.000001000.00000 112 D24 -0.05625 -0.00178 0.000001000.00000 113 D25 0.03899 0.02061 0.000001000.00000 114 D26 0.02100 0.04062 0.000001000.00000 115 D27 0.00125 0.04656 0.000001000.00000 116 D28 0.05381 0.00043 0.000001000.00000 117 D29 0.03582 0.02044 0.000001000.00000 118 D30 0.01607 0.02638 0.000001000.00000 119 D31 0.03956 0.02244 0.000001000.00000 120 D32 0.02157 0.04245 0.000001000.00000 121 D33 0.00182 0.04839 0.000001000.00000 122 D34 0.00229 0.05418 0.000001000.00000 123 D35 -0.01107 0.03559 0.000001000.00000 124 D36 0.02095 0.03539 0.000001000.00000 125 D37 0.02277 -0.00934 0.000001000.00000 126 D38 0.03806 -0.01475 0.000001000.00000 127 D39 0.05451 -0.01333 0.000001000.00000 128 D40 0.02273 0.00386 0.000001000.00000 129 D41 0.03802 -0.00155 0.000001000.00000 130 D42 0.05446 -0.00012 0.000001000.00000 131 D43 0.01119 0.00520 0.000001000.00000 132 D44 0.02648 -0.00022 0.000001000.00000 133 D45 0.04292 0.00121 0.000001000.00000 134 D46 0.09008 -0.09409 0.000001000.00000 135 D47 0.00898 -0.04877 0.000001000.00000 136 D48 -0.09211 0.03108 0.000001000.00000 137 D49 -0.00148 -0.01124 0.000001000.00000 138 D50 0.07602 -0.08539 0.000001000.00000 139 D51 -0.00509 -0.04007 0.000001000.00000 140 D52 -0.10617 0.03978 0.000001000.00000 141 D53 -0.01554 -0.00254 0.000001000.00000 142 D54 0.07631 -0.06311 0.000001000.00000 143 D55 -0.00480 -0.01779 0.000001000.00000 144 D56 -0.10588 0.06206 0.000001000.00000 145 D57 -0.01525 0.01974 0.000001000.00000 146 D58 0.00701 -0.02709 0.000001000.00000 147 D59 0.02929 -0.04715 0.000001000.00000 148 D60 0.02571 -0.02721 0.000001000.00000 149 D61 -0.11345 0.10832 0.000001000.00000 150 D62 -0.16162 0.12035 0.000001000.00000 151 D63 -0.02184 0.05570 0.000001000.00000 152 D64 -0.07001 0.06773 0.000001000.00000 153 D65 0.07552 -0.02099 0.000001000.00000 154 D66 0.02734 -0.00896 0.000001000.00000 155 D67 -0.03488 0.05751 0.000001000.00000 156 D68 -0.08305 0.06954 0.000001000.00000 157 D69 0.00302 0.03395 0.000001000.00000 158 D70 -0.02514 0.02526 0.000001000.00000 159 D71 0.02142 0.01309 0.000001000.00000 160 D72 0.01980 -0.00375 0.000001000.00000 161 D73 -0.00837 -0.01244 0.000001000.00000 162 D74 0.03819 -0.02461 0.000001000.00000 163 D75 0.01452 0.01055 0.000001000.00000 164 D76 -0.01364 0.00186 0.000001000.00000 165 D77 0.03292 -0.01031 0.000001000.00000 166 D78 0.04390 -0.00196 0.000001000.00000 167 D79 0.00564 -0.01822 0.000001000.00000 168 D80 0.03725 -0.02080 0.000001000.00000 169 D81 -0.00101 -0.03705 0.000001000.00000 170 D82 0.01242 0.00182 0.000001000.00000 171 D83 -0.02585 -0.01444 0.000001000.00000 172 D84 0.01990 -0.00624 0.000001000.00000 173 D85 0.01939 0.01735 0.000001000.00000 174 D86 0.01599 0.01667 0.000001000.00000 175 D87 0.01548 0.04026 0.000001000.00000 176 D88 0.16183 -0.18623 0.000001000.00000 177 D89 0.16131 -0.16264 0.000001000.00000 178 D90 -0.01728 -0.03783 0.000001000.00000 179 D91 -0.00444 -0.04629 0.000001000.00000 180 D92 0.17551 -0.12892 0.000001000.00000 181 D93 -0.02034 -0.00970 0.000001000.00000 182 D94 -0.00750 -0.01815 0.000001000.00000 183 D95 0.17245 -0.10078 0.000001000.00000 184 D96 -0.13869 0.16653 0.000001000.00000 185 D97 -0.12585 0.15808 0.000001000.00000 186 D98 0.05410 0.07545 0.000001000.00000 187 D99 -0.07586 0.06566 0.000001000.00000 188 D100 0.07335 -0.14348 0.000001000.00000 189 D101 -0.01783 -0.01110 0.000001000.00000 190 D102 -0.01714 -0.02972 0.000001000.00000 191 D103 0.01442 -0.00113 0.000001000.00000 192 D104 0.00961 0.00543 0.000001000.00000 193 D105 -0.00514 0.01615 0.000001000.00000 194 D106 -0.00455 0.01304 0.000001000.00000 195 D107 -0.19094 0.10045 0.000001000.00000 196 D108 0.00062 0.00760 0.000001000.00000 197 D109 0.00122 0.00450 0.000001000.00000 198 D110 -0.18517 0.09190 0.000001000.00000 199 D111 -0.12707 0.06134 0.000001000.00000 200 D112 -0.18637 0.05460 0.000001000.00000 201 D113 0.08329 -0.02893 0.000001000.00000 202 D114 0.02399 -0.03567 0.000001000.00000 203 D115 -0.00370 0.02435 0.000001000.00000 204 D116 0.13977 -0.03403 0.000001000.00000 RFO step: Lambda0=1.178819676D-04 Lambda=-4.46209185D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02932774 RMS(Int)= 0.00268325 Iteration 2 RMS(Cart)= 0.00260138 RMS(Int)= 0.00033515 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00033513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 -0.00978 0.00000 -0.01043 -0.01036 2.65697 R2 2.63915 -0.00137 0.00000 0.00112 0.00107 2.64022 R3 2.07964 -0.00045 0.00000 0.00014 0.00014 2.07978 R4 2.82724 -0.00006 0.00000 -0.00211 -0.00181 2.82542 R5 3.90575 -0.00007 0.00000 0.05960 0.05972 3.96547 R6 2.08646 -0.00077 0.00000 -0.00172 -0.00172 2.08474 R7 4.61708 -0.00184 0.00000 -0.02998 -0.03015 4.58693 R8 2.88014 0.00014 0.00000 -0.00065 -0.00031 2.87983 R9 2.12636 -0.00004 0.00000 0.00083 0.00083 2.12718 R10 2.12134 0.00000 0.00000 -0.00008 -0.00008 2.12126 R11 2.81167 -0.00154 0.00000 0.00422 0.00398 2.81565 R12 2.13310 0.00006 0.00000 -0.00252 -0.00252 2.13058 R13 2.11887 -0.00015 0.00000 0.00499 0.00546 2.12434 R14 2.62031 0.00529 0.00000 0.00649 0.00637 2.62669 R15 4.25462 -0.00346 0.00000 -0.07331 -0.07364 4.18098 R16 2.08023 0.00078 0.00000 0.00106 0.00106 2.08129 R17 4.56509 -0.00068 0.00000 -0.00118 -0.00091 4.56417 R18 2.08002 -0.00010 0.00000 0.00002 0.00002 2.08004 R19 2.83376 -0.00023 0.00000 -0.00717 -0.00721 2.82655 R20 2.66032 0.00227 0.00000 -0.00415 -0.00446 2.65585 R21 2.07582 -0.00155 0.00000 -0.00353 -0.00325 2.07257 R22 2.66860 -0.00393 0.00000 0.00114 0.00117 2.66977 R23 2.30582 -0.00007 0.00000 0.00027 0.00027 2.30609 R24 2.66427 0.00166 0.00000 0.00039 0.00043 2.66470 R25 2.79683 0.00133 0.00000 0.00509 0.00509 2.80192 R26 2.30776 -0.00056 0.00000 -0.00049 -0.00049 2.30727 R27 2.03649 0.00794 0.00000 0.00778 0.00774 2.04423 R28 4.71653 -0.00162 0.00000 -0.24265 -0.24291 4.47362 A1 2.06241 0.00135 0.00000 0.00023 0.00000 2.06240 A2 2.10281 -0.00110 0.00000 0.00161 0.00169 2.10450 A3 2.10162 -0.00017 0.00000 -0.00045 -0.00035 2.10127 A4 2.07730 0.00100 0.00000 0.00429 0.00411 2.08141 A5 1.75856 -0.00034 0.00000 -0.02726 -0.02698 1.73158 A6 2.07846 -0.00061 0.00000 0.01155 0.01113 2.08960 A7 2.22110 -0.00051 0.00000 -0.02283 -0.02307 2.19803 A8 1.65796 0.00039 0.00000 -0.00167 -0.00202 1.65594 A9 2.02699 -0.00042 0.00000 0.00085 0.00082 2.02781 A10 1.44138 0.00031 0.00000 0.00356 0.00359 1.44498 A11 1.71434 0.00003 0.00000 -0.00624 -0.00621 1.70813 A12 1.44498 0.00009 0.00000 -0.01559 -0.01540 1.42958 A13 1.97908 0.00039 0.00000 0.00592 0.00584 1.98492 A14 1.88742 -0.00094 0.00000 -0.00599 -0.00582 1.88160 A15 1.91857 0.00052 0.00000 -0.00148 -0.00161 1.91696 A16 1.90077 0.00021 0.00000 -0.00043 -0.00048 1.90030 A17 1.91792 -0.00030 0.00000 0.00011 0.00022 1.91814 A18 1.85564 0.00008 0.00000 0.00152 0.00150 1.85714 A19 1.97588 -0.00053 0.00000 -0.00009 -0.00100 1.97488 A20 1.88406 -0.00020 0.00000 0.00997 0.01000 1.89405 A21 1.93666 0.00112 0.00000 -0.00944 -0.00866 1.92801 A22 1.85409 0.00093 0.00000 0.00997 0.01042 1.86451 A23 1.95113 -0.00092 0.00000 -0.01034 -0.01062 1.94051 A24 1.85462 -0.00039 0.00000 0.00195 0.00165 1.85627 A25 2.09619 -0.00220 0.00000 0.00222 0.00267 2.09886 A26 1.68434 0.00151 0.00000 -0.01939 -0.01971 1.66463 A27 2.03980 0.00042 0.00000 -0.00529 -0.00513 2.03466 A28 1.51619 0.00083 0.00000 -0.03991 -0.04004 1.47615 A29 1.63697 -0.00122 0.00000 0.02222 0.02233 1.65930 A30 2.10203 0.00153 0.00000 -0.00377 -0.00459 2.09744 A31 2.08962 0.00090 0.00000 0.02972 0.02903 2.11865 A32 1.67258 0.00053 0.00000 0.01811 0.01818 1.69075 A33 1.36822 -0.00068 0.00000 0.03025 0.03072 1.39894 A34 2.05265 -0.00009 0.00000 0.00566 0.00527 2.05792 A35 2.10561 -0.00015 0.00000 -0.00325 -0.00311 2.10250 A36 2.11402 0.00027 0.00000 -0.00359 -0.00339 2.11063 A37 1.70392 0.00021 0.00000 0.00665 0.00689 1.71082 A38 1.88408 -0.00037 0.00000 -0.00215 -0.00283 1.88125 A39 1.67914 -0.00054 0.00000 -0.04662 -0.04629 1.63285 A40 1.83739 0.00263 0.00000 0.01059 0.01049 1.84788 A41 2.08992 -0.00102 0.00000 0.01267 0.01233 2.10225 A42 2.18238 -0.00113 0.00000 0.00646 0.00563 2.18800 A43 1.91015 -0.00042 0.00000 -0.00324 -0.00344 1.90671 A44 2.34336 0.00053 0.00000 0.00388 0.00395 2.34731 A45 2.02856 -0.00006 0.00000 -0.00008 -0.00001 2.02855 A46 1.88180 0.00047 0.00000 0.00142 0.00128 1.88308 A47 1.89141 0.00146 0.00000 0.00131 0.00121 1.89262 A48 2.03140 -0.00100 0.00000 0.00075 0.00079 2.03220 A49 2.35993 -0.00046 0.00000 -0.00194 -0.00190 2.35804 A50 1.86446 -0.00003 0.00000 0.01040 0.01022 1.87468 A51 1.71741 0.00165 0.00000 0.00161 0.00162 1.71902 A52 1.48939 -0.00028 0.00000 0.03257 0.03296 1.52235 A53 1.89848 -0.00408 0.00000 -0.00702 -0.00706 1.89142 A54 2.22926 0.00123 0.00000 -0.01998 -0.02063 2.20863 A55 2.08807 0.00261 0.00000 0.00912 0.00859 2.09667 A56 1.60127 0.00118 0.00000 0.06436 0.06460 1.66587 A57 0.99908 0.00068 0.00000 0.04169 0.04180 1.04088 A58 1.19144 -0.00172 0.00000 -0.03591 -0.03601 1.15543 A59 0.91476 -0.00040 0.00000 0.02606 0.02534 0.94011 A60 1.83534 -0.00164 0.00000 0.00113 0.00048 1.83582 D1 0.64621 -0.00003 0.00000 -0.02582 -0.02594 0.62027 D2 -1.13283 -0.00060 0.00000 -0.00862 -0.00845 -1.14128 D3 -2.97943 -0.00020 0.00000 0.01197 0.01229 -2.96714 D4 -1.16343 -0.00102 0.00000 -0.01771 -0.01754 -1.18097 D5 -2.68786 0.00042 0.00000 -0.01774 -0.01804 -2.70590 D6 1.81628 -0.00015 0.00000 -0.00055 -0.00054 1.81574 D7 -0.03032 0.00025 0.00000 0.02005 0.02020 -0.01012 D8 1.78568 -0.00057 0.00000 -0.00964 -0.00963 1.77605 D9 -0.08336 0.00020 0.00000 0.03636 0.03616 -0.04720 D10 2.90188 0.00047 0.00000 0.02759 0.02732 2.92920 D11 -3.03260 -0.00014 0.00000 0.02805 0.02804 -3.00457 D12 -0.04737 0.00012 0.00000 0.01929 0.01920 -0.02817 D13 -0.52387 -0.00004 0.00000 -0.02049 -0.02035 -0.54422 D14 1.58588 -0.00018 0.00000 -0.02144 -0.02131 1.56458 D15 -2.67834 -0.00032 0.00000 -0.02378 -0.02362 -2.70196 D16 1.31280 0.00004 0.00000 -0.05231 -0.05212 1.26068 D17 -2.86063 -0.00009 0.00000 -0.05326 -0.05308 -2.91371 D18 -0.84167 -0.00024 0.00000 -0.05560 -0.05539 -0.89706 D19 3.08785 0.00019 0.00000 -0.06007 -0.06003 3.02782 D20 -1.08558 0.00006 0.00000 -0.06102 -0.06099 -1.14657 D21 0.93339 -0.00009 0.00000 -0.06335 -0.06331 0.87008 D22 1.72334 -0.00017 0.00000 -0.04400 -0.04420 1.67914 D23 -2.45009 -0.00030 0.00000 -0.04495 -0.04515 -2.49525 D24 -0.43113 -0.00045 0.00000 -0.04729 -0.04747 -0.47860 D25 -0.97169 -0.00033 0.00000 0.02068 0.02085 -0.95084 D26 0.92777 0.00250 0.00000 0.03417 0.03416 0.96193 D27 -3.08708 0.00079 0.00000 0.01661 0.01678 -3.07029 D28 -3.08033 -0.00141 0.00000 0.02254 0.02265 -3.05768 D29 -1.18087 0.00142 0.00000 0.03602 0.03595 -1.14491 D30 1.08747 -0.00029 0.00000 0.01847 0.01858 1.10605 D31 1.15469 -0.00107 0.00000 0.02310 0.02328 1.17797 D32 3.05415 0.00177 0.00000 0.03658 0.03659 3.09074 D33 -0.96069 0.00006 0.00000 0.01903 0.01922 -0.94148 D34 0.06731 0.00095 0.00000 0.01970 0.01965 0.08697 D35 -2.04527 -0.00044 0.00000 0.01825 0.01842 -2.02685 D36 2.18432 0.00008 0.00000 0.01481 0.01504 2.19937 D37 -0.09260 -0.00125 0.00000 0.04669 0.04677 -0.04583 D38 1.95461 -0.00054 0.00000 0.06543 0.06569 2.02030 D39 -2.30294 -0.00051 0.00000 0.06844 0.06872 -2.23422 D40 -2.19481 -0.00046 0.00000 0.05074 0.05070 -2.14411 D41 -0.14760 0.00025 0.00000 0.06949 0.06962 -0.07799 D42 1.87804 0.00027 0.00000 0.07249 0.07264 1.95068 D43 2.06222 -0.00051 0.00000 0.04910 0.04905 2.11127 D44 -2.17376 0.00019 0.00000 0.06784 0.06797 -2.10579 D45 -0.14812 0.00022 0.00000 0.07085 0.07099 -0.07712 D46 0.64987 -0.00054 0.00000 -0.04294 -0.04286 0.60700 D47 -1.06446 0.00041 0.00000 -0.05777 -0.05767 -1.12213 D48 -2.80855 -0.00108 0.00000 -0.06696 -0.06687 -2.87542 D49 -1.49413 -0.00149 0.00000 -0.05304 -0.05241 -1.54655 D50 -1.41481 -0.00060 0.00000 -0.06151 -0.06138 -1.47620 D51 -3.12914 0.00036 0.00000 -0.07634 -0.07619 3.07785 D52 1.40995 -0.00114 0.00000 -0.08553 -0.08539 1.32456 D53 2.72437 -0.00154 0.00000 -0.07161 -0.07093 2.65344 D54 2.85254 -0.00020 0.00000 -0.06433 -0.06388 2.78866 D55 1.13821 0.00076 0.00000 -0.07916 -0.07869 1.05952 D56 -0.60588 -0.00074 0.00000 -0.08836 -0.08789 -0.69377 D57 0.70853 -0.00114 0.00000 -0.07444 -0.07343 0.63510 D58 1.54344 0.00033 0.00000 0.01326 0.01414 1.55758 D59 -0.68050 0.00086 0.00000 0.02906 0.03036 -0.65014 D60 -2.69601 0.00045 0.00000 0.02133 0.02246 -2.67355 D61 -0.57974 -0.00018 0.00000 -0.00310 -0.00300 -0.58274 D62 2.71900 -0.00040 0.00000 0.00566 0.00585 2.72486 D63 1.16155 0.00049 0.00000 -0.01205 -0.01213 1.14942 D64 -1.82289 0.00026 0.00000 -0.00328 -0.00328 -1.82617 D65 2.89004 0.00062 0.00000 0.02201 0.02191 2.91195 D66 -0.09440 0.00039 0.00000 0.03078 0.03076 -0.06364 D67 1.25240 0.00000 0.00000 -0.03399 -0.03459 1.21782 D68 -1.73204 -0.00022 0.00000 -0.02522 -0.02573 -1.75777 D69 1.02566 0.00076 0.00000 0.04167 0.04176 1.06742 D70 2.99117 -0.00303 0.00000 0.03767 0.03769 3.02886 D71 -1.20971 -0.00044 0.00000 0.05090 0.05081 -1.15891 D72 -1.08437 0.00298 0.00000 0.03840 0.03831 -1.04605 D73 0.88115 -0.00080 0.00000 0.03440 0.03424 0.91539 D74 2.96345 0.00178 0.00000 0.04762 0.04736 3.01081 D75 3.08454 0.00155 0.00000 0.03617 0.03616 3.12070 D76 -1.23313 -0.00223 0.00000 0.03217 0.03209 -1.20104 D77 0.84917 0.00035 0.00000 0.04539 0.04521 0.89438 D78 1.94478 0.00013 0.00000 0.03778 0.03773 1.98251 D79 -0.34963 0.00014 0.00000 0.01786 0.01835 -0.33128 D80 -0.20504 0.00194 0.00000 0.05179 0.05227 -0.15277 D81 -2.49945 0.00195 0.00000 0.03186 0.03290 -2.46655 D82 -2.27452 0.00046 0.00000 0.03756 0.03690 -2.23762 D83 1.71425 0.00048 0.00000 0.01764 0.01753 1.73178 D84 1.84776 0.00049 0.00000 0.03579 0.03533 1.88309 D85 -1.34815 0.00142 0.00000 0.04958 0.04928 -1.29886 D86 -0.09012 0.00016 0.00000 0.03317 0.03326 -0.05686 D87 2.99715 0.00108 0.00000 0.04695 0.04721 3.04437 D88 -2.66105 -0.00027 0.00000 -0.01190 -0.01211 -2.67316 D89 0.42623 0.00066 0.00000 0.00188 0.00185 0.42807 D90 0.07503 -0.00081 0.00000 -0.03466 -0.03482 0.04021 D91 -1.76293 -0.00101 0.00000 -0.03816 -0.03818 -1.80111 D92 1.77272 -0.00071 0.00000 0.00901 0.00836 1.78108 D93 1.88110 0.00034 0.00000 -0.02382 -0.02399 1.85710 D94 0.04314 0.00015 0.00000 -0.02732 -0.02734 0.01579 D95 -2.70440 0.00045 0.00000 0.01985 0.01919 -2.68521 D96 -1.87049 0.00096 0.00000 0.02715 0.02727 -1.84322 D97 2.57474 0.00076 0.00000 0.02365 0.02391 2.59865 D98 -0.17280 0.00106 0.00000 0.07082 0.07045 -0.10235 D99 -1.78844 0.00032 0.00000 0.01757 0.01758 -1.77086 D100 2.04307 -0.00148 0.00000 -0.03903 -0.03946 2.00361 D101 0.10193 -0.00063 0.00000 -0.02583 -0.02581 0.07613 D102 -2.99630 -0.00139 0.00000 -0.03700 -0.03707 -3.03337 D103 -0.07390 0.00061 0.00000 0.00822 0.00828 -0.06562 D104 3.04066 0.00059 0.00000 0.01177 0.01170 3.05236 D105 -1.92127 -0.00002 0.00000 0.00320 0.00330 -1.91797 D106 0.01698 -0.00053 0.00000 0.01323 0.01311 0.03009 D107 2.80167 -0.00100 0.00000 -0.03676 -0.03731 2.76436 D108 1.25470 0.00000 0.00000 -0.00140 -0.00113 1.25358 D109 -3.09023 -0.00052 0.00000 0.00864 0.00868 -3.08155 D110 -0.30554 -0.00098 0.00000 -0.04136 -0.04173 -0.34727 D111 -1.87976 0.00006 0.00000 -0.03563 -0.03472 -1.91448 D112 -1.21705 -0.00052 0.00000 -0.03348 -0.03341 -1.25046 D113 1.69332 0.00171 0.00000 0.02009 0.02078 1.71410 D114 2.35603 0.00113 0.00000 0.02224 0.02210 2.37813 D115 0.47135 -0.00040 0.00000 -0.02551 -0.02562 0.44573 D116 -0.33423 0.00076 0.00000 0.00740 0.00707 -0.32716 Item Value Threshold Converged? Maximum Force 0.009776 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.153726 0.001800 NO RMS Displacement 0.030125 0.001200 NO Predicted change in Energy=-2.449762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357177 -0.614417 0.526863 2 6 0 1.335616 -1.340597 -0.174696 3 6 0 2.727829 -0.801449 -0.255506 4 6 0 2.797272 0.720888 -0.248090 5 6 0 1.455567 1.368418 -0.224154 6 6 0 0.406674 0.780828 0.473422 7 6 0 0.818819 -0.794624 -2.133846 8 6 0 -0.621042 -1.197258 -2.089827 9 8 0 -1.428005 -0.038048 -2.058179 10 6 0 -0.581290 1.082748 -2.181720 11 6 0 0.823544 0.609043 -2.203790 12 1 0 -0.519131 -1.124526 0.954802 13 1 0 1.229083 -2.432656 -0.289156 14 1 0 3.301856 -1.196552 0.628514 15 1 0 3.239169 -1.202827 -1.170644 16 1 0 3.335403 1.050308 0.686281 17 1 0 3.411348 1.090584 -1.114086 18 1 0 1.420937 2.439860 -0.476792 19 1 0 -0.440769 1.383534 0.834190 20 1 0 1.567079 -1.455334 -2.588207 21 8 0 -1.211524 -2.264999 -2.111471 22 8 0 -1.128770 2.170514 -2.269829 23 1 0 1.599350 1.230082 -2.631154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406010 0.000000 3 C 2.503412 1.495148 0.000000 4 C 2.887499 2.528151 1.523938 0.000000 5 C 2.387911 2.712120 2.515542 1.489979 0.000000 6 C 1.397145 2.404878 2.902189 2.497826 1.389983 7 C 2.706466 2.098437 2.678158 3.125241 2.954848 8 C 2.853714 2.741676 3.838794 4.330837 3.791535 9 O 3.193981 3.589115 4.593840 4.658902 3.695508 10 C 3.331292 3.684465 4.267408 3.909546 2.839448 11 C 3.028336 2.860164 3.067833 2.780805 2.212478 12 H 1.100573 2.182324 3.480227 3.981336 3.391776 13 H 2.175339 1.103196 2.215448 3.522179 3.808370 14 H 3.003390 2.128848 1.125658 2.167859 3.273361 15 H 3.396120 2.152768 1.122520 2.178775 3.269309 16 H 3.415633 3.233706 2.164512 1.127453 2.112786 17 H 3.863638 3.331930 2.187269 1.124150 2.166622 18 H 3.386372 3.793468 3.501859 2.213926 1.101369 19 H 2.173241 3.405038 4.000200 3.477836 2.171731 20 H 3.445964 2.427299 2.686336 3.424247 3.684394 21 O 3.485118 3.330697 4.594027 5.334619 4.886416 22 O 4.217269 4.773958 5.269100 4.647864 3.392188 23 H 3.862413 3.565408 3.323295 2.715380 2.415255 6 7 8 9 10 6 C 0.000000 7 C 3.074047 0.000000 8 C 3.396950 1.495745 0.000000 9 O 3.231966 2.371993 1.412784 0.000000 10 C 2.849036 2.342461 2.282203 1.410096 0.000000 11 C 2.714913 1.405417 2.315716 2.347212 1.482715 12 H 2.172376 3.382114 3.047202 3.329345 3.835843 13 H 3.403581 2.500869 2.862095 3.990451 4.383755 14 H 3.509440 3.735994 4.772684 5.561658 5.307678 15 H 3.828952 2.636756 3.968143 4.891517 4.565308 16 H 2.948793 4.205958 5.330271 5.604162 4.854582 17 H 3.412360 3.363797 4.737770 5.058108 4.132925 18 H 2.164260 3.683784 4.472157 4.093566 2.959298 19 H 1.100712 3.891038 3.904211 3.370657 3.034129 20 H 3.964913 1.096756 2.258951 3.355616 3.350012 21 O 4.310139 2.506950 1.220331 2.238083 3.407277 22 O 3.437184 3.550160 3.410583 2.238768 1.220955 23 H 3.355994 2.226203 3.333940 3.331866 2.231343 11 12 13 14 15 11 C 0.000000 12 H 3.845093 0.000000 13 H 3.616935 2.512944 0.000000 14 H 4.174225 3.835570 2.581949 0.000000 15 H 3.191475 4.318388 2.515939 1.800261 0.000000 16 H 3.854434 4.433896 4.185582 2.247852 2.921309 17 H 2.848871 4.963434 4.225637 2.877435 2.300560 18 H 2.586752 4.303275 4.879900 4.240642 4.129960 19 H 3.380481 2.512181 4.314350 4.550427 4.924487 20 H 2.227617 4.124878 2.520920 3.663839 2.206611 21 O 3.522804 3.343967 3.050492 5.386994 4.671406 22 O 2.500816 4.650504 5.538204 6.274390 5.627302 23 H 1.081760 4.784477 4.363221 4.405964 3.277369 16 17 18 19 20 16 H 0.000000 17 H 1.802418 0.000000 18 H 2.636053 2.487655 0.000000 19 H 3.793730 4.326709 2.510070 0.000000 20 H 4.486367 3.472184 4.433054 4.878876 0.000000 21 O 6.284363 5.798764 5.633624 4.752134 2.933167 22 O 5.470126 4.807771 3.128663 3.275304 4.529430 23 H 3.748543 2.367339 2.477229 4.024207 2.685954 21 22 23 21 O 0.000000 22 O 4.439110 0.000000 23 H 4.515161 2.908196 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788976 -0.650801 -1.454403 2 6 0 -1.200750 -1.365333 -0.315653 3 6 0 -2.341456 -0.846296 0.499736 4 6 0 -2.456493 0.673289 0.495936 5 6 0 -1.368262 1.341256 -0.271926 6 6 0 -0.849714 0.744471 -1.415170 7 6 0 0.281371 -0.735984 1.029960 8 6 0 1.477308 -1.116431 0.216175 9 8 0 2.095700 0.053734 -0.278057 10 6 0 1.414993 1.164468 0.261646 11 6 0 0.266838 0.669071 1.058366 12 1 0 -0.270648 -1.162616 -2.279413 13 1 0 -1.011215 -2.450290 -0.252508 14 1 0 -3.290534 -1.284460 0.082162 15 1 0 -2.256826 -1.220455 1.554674 16 1 0 -3.428103 0.957663 -0.000306 17 1 0 -2.511464 1.065959 1.547841 18 1 0 -1.238690 2.422051 -0.104275 19 1 0 -0.357557 1.346612 -2.194128 20 1 0 -0.074671 -1.390855 1.834480 21 8 0 2.020725 -2.172756 -0.063259 22 8 0 1.883829 2.263621 0.011071 23 1 0 -0.171477 1.293338 1.825422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562295 0.8677766 0.6573542 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 469.3688823271 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.011765 0.000396 0.011446 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499852018331E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004162730 -0.002742448 -0.004207753 2 6 -0.001816131 0.005936050 0.002632151 3 6 -0.000290852 -0.000966867 0.000055651 4 6 -0.001533908 -0.000856986 0.001612777 5 6 0.001904239 0.001174794 -0.007806107 6 6 -0.000641232 -0.005736551 0.001640849 7 6 -0.007630304 -0.003398385 0.001086960 8 6 -0.001563461 0.001068828 -0.002675113 9 8 0.001016732 -0.003239126 -0.001844661 10 6 -0.001442310 -0.003419665 -0.000228395 11 6 0.003941496 0.007795709 0.005672223 12 1 0.000447107 -0.000094433 -0.000157394 13 1 0.000101534 0.000489876 0.000652250 14 1 -0.000323412 -0.000129088 0.000094358 15 1 0.000254522 -0.000037796 0.000172547 16 1 0.000465781 0.000575344 -0.000563298 17 1 -0.002694566 -0.000797428 0.000580390 18 1 0.000444478 0.000746736 0.000849241 19 1 0.000187305 -0.000105427 0.000303140 20 1 -0.001231781 0.000324587 0.002565173 21 8 -0.000035269 0.000398583 0.001796144 22 8 0.000046997 -0.000577616 0.001135049 23 1 0.006230305 0.003591307 -0.003366183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007806107 RMS 0.002701909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007539498 RMS 0.001114002 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 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00004 0.00224 0.00396 0.00671 Eigenvalues --- 0.00835 0.00883 0.01133 0.01399 0.01553 Eigenvalues --- 0.01875 0.01947 0.02036 0.02121 0.02312 Eigenvalues --- 0.02538 0.02708 0.02926 0.03212 0.03270 Eigenvalues --- 0.03348 0.03365 0.03624 0.03773 0.04022 Eigenvalues --- 0.04077 0.04343 0.05074 0.05199 0.06807 Eigenvalues --- 0.07351 0.07937 0.09188 0.09848 0.09900 Eigenvalues --- 0.10729 0.13051 0.13796 0.15427 0.19633 Eigenvalues --- 0.23525 0.24781 0.25174 0.27673 0.28891 Eigenvalues --- 0.31108 0.31399 0.32238 0.32488 0.32967 Eigenvalues --- 0.33385 0.35313 0.35575 0.35985 0.36080 Eigenvalues --- 0.37322 0.38100 0.41201 0.43029 0.52153 Eigenvalues --- 0.63587 1.16267 1.172231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D88 A57 R17 1 0.49387 0.39653 -0.18552 0.18539 0.18077 A39 D96 D97 D89 D100 1 -0.16552 0.16537 0.16195 -0.15881 -0.14368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04774 -0.04072 -0.00148 -0.03836 2 R2 -0.03094 0.06211 -0.00155 0.00004 3 R3 -0.00342 0.00176 -0.00165 0.00224 4 R4 0.01820 -0.02608 -0.00373 0.00396 5 R5 -0.32915 0.49387 0.00007 0.00671 6 R6 0.00737 -0.00440 0.00054 0.00835 7 R7 -0.05890 0.12031 0.00029 0.00883 8 R8 -0.01196 -0.01320 0.00049 0.01133 9 R9 -0.00314 0.00189 -0.00017 0.01399 10 R10 -0.00162 -0.00073 -0.00004 0.01553 11 R11 0.00325 0.01129 0.00099 0.01875 12 R12 -0.00403 0.00424 0.00144 0.01947 13 R13 -0.01018 0.01019 0.00013 0.02036 14 R14 0.05104 -0.07069 0.00027 0.02121 15 R15 -0.38485 0.39653 0.00062 0.02312 16 R16 0.00828 -0.00870 -0.00004 0.02538 17 R17 -0.04509 0.18077 -0.00081 0.02708 18 R18 -0.00348 0.00242 0.00011 0.02926 19 R19 0.01180 0.00285 -0.00047 0.03212 20 R20 0.09902 -0.06250 -0.00004 0.03270 21 R21 0.01518 -0.04844 -0.00015 0.03348 22 R22 -0.01489 -0.01751 0.00084 0.03365 23 R23 -0.00028 -0.00096 0.00051 0.03624 24 R24 -0.01511 -0.00271 -0.00141 0.03773 25 R25 0.01589 0.01464 0.00066 0.04022 26 R26 -0.00059 -0.00185 -0.00033 0.04077 27 R27 0.02283 -0.06696 0.00122 0.04343 28 R28 0.11859 0.03304 -0.00003 0.05074 29 A1 -0.01341 0.01212 -0.00053 0.05199 30 A2 -0.00440 0.01120 0.00054 0.06807 31 A3 0.02606 -0.02431 0.00042 0.07351 32 A4 -0.03485 0.04202 -0.00089 0.07937 33 A5 0.02071 -0.06242 -0.00414 0.09188 34 A6 -0.01990 0.02376 -0.00087 0.09848 35 A7 0.02707 -0.08408 0.00054 0.09900 36 A8 0.06642 -0.03298 0.00140 0.10729 37 A9 -0.00678 -0.01149 -0.00296 0.13051 38 A10 0.06232 -0.01097 0.00190 0.13796 39 A11 0.05632 -0.02990 -0.00224 0.15427 40 A12 0.05054 -0.03401 0.00377 0.19633 41 A13 -0.01366 0.01207 0.00090 0.23525 42 A14 0.00594 -0.00619 -0.00290 0.24781 43 A15 -0.00423 -0.00287 0.00110 0.25174 44 A16 0.00347 -0.01961 -0.00327 0.27673 45 A17 0.00366 0.01283 0.00040 0.28891 46 A18 0.00627 0.00255 -0.00175 0.31108 47 A19 -0.00707 0.01035 -0.00138 0.31399 48 A20 0.00685 -0.00939 -0.00197 0.32238 49 A21 0.01115 0.03035 -0.00409 0.32488 50 A22 0.00834 -0.00476 0.00172 0.32967 51 A23 -0.02304 -0.02043 0.00279 0.33385 52 A24 0.00525 -0.00857 0.00102 0.35313 53 A25 -0.03317 0.04231 0.00074 0.35575 54 A26 0.06567 -0.03685 0.00217 0.35985 55 A27 -0.00969 -0.00771 0.00335 0.36080 56 A28 0.05022 -0.02186 0.00118 0.37322 57 A29 0.03973 -0.02753 -0.00312 0.38100 58 A30 -0.01337 0.00535 -0.00825 0.41201 59 A31 0.05554 -0.06676 -0.00257 0.43029 60 A32 0.05882 -0.05203 0.00130 0.52153 61 A33 0.05382 -0.03034 -0.00228 0.63587 62 A34 -0.01778 0.00064 0.00013 1.16267 63 A35 0.02797 -0.01852 -0.00086 1.17223 64 A36 -0.00309 0.01643 0.000001000.00000 65 A37 0.00291 0.02999 0.000001000.00000 66 A38 0.00763 -0.03350 0.000001000.00000 67 A39 0.12705 -0.16552 0.000001000.00000 68 A40 -0.02090 0.01903 0.000001000.00000 69 A41 0.01048 -0.00031 0.000001000.00000 70 A42 -0.07151 0.08488 0.000001000.00000 71 A43 0.02114 0.00253 0.000001000.00000 72 A44 -0.01228 -0.00395 0.000001000.00000 73 A45 -0.00897 0.00223 0.000001000.00000 74 A46 0.00502 -0.02018 0.000001000.00000 75 A47 0.02091 0.01477 0.000001000.00000 76 A48 -0.00778 -0.00610 0.000001000.00000 77 A49 -0.01329 -0.00855 0.000001000.00000 78 A50 0.00857 -0.00793 0.000001000.00000 79 A51 -0.00509 0.01182 0.000001000.00000 80 A52 0.15499 -0.07851 0.000001000.00000 81 A53 -0.02507 -0.01571 0.000001000.00000 82 A54 -0.06807 0.05099 0.000001000.00000 83 A55 0.01966 0.00096 0.000001000.00000 84 A56 -0.00761 0.03633 0.000001000.00000 85 A57 -0.13325 0.18539 0.000001000.00000 86 A58 -0.16927 0.11661 0.000001000.00000 87 A59 -0.01658 -0.02720 0.000001000.00000 88 A60 -0.12641 0.08156 0.000001000.00000 89 D1 0.10607 -0.11249 0.000001000.00000 90 D2 0.02486 -0.04754 0.000001000.00000 91 D3 -0.04920 0.02011 0.000001000.00000 92 D4 0.02652 -0.07079 0.000001000.00000 93 D5 0.15900 -0.12108 0.000001000.00000 94 D6 0.07780 -0.05614 0.000001000.00000 95 D7 0.00374 0.01152 0.000001000.00000 96 D8 0.07945 -0.07938 0.000001000.00000 97 D9 0.00923 -0.00102 0.000001000.00000 98 D10 0.05681 -0.00917 0.000001000.00000 99 D11 -0.04027 0.00367 0.000001000.00000 100 D12 0.00731 -0.00449 0.000001000.00000 101 D13 -0.11211 0.11844 0.000001000.00000 102 D14 -0.11225 0.09697 0.000001000.00000 103 D15 -0.10376 0.09506 0.000001000.00000 104 D16 -0.05605 0.03521 0.000001000.00000 105 D17 -0.05618 0.01374 0.000001000.00000 106 D18 -0.04769 0.01182 0.000001000.00000 107 D19 0.04075 -0.01778 0.000001000.00000 108 D20 0.04061 -0.03925 0.000001000.00000 109 D21 0.04910 -0.04117 0.000001000.00000 110 D22 -0.05170 0.02407 0.000001000.00000 111 D23 -0.05183 0.00261 0.000001000.00000 112 D24 -0.04334 0.00069 0.000001000.00000 113 D25 0.03173 0.01979 0.000001000.00000 114 D26 0.01225 0.04328 0.000001000.00000 115 D27 -0.00526 0.04897 0.000001000.00000 116 D28 0.04774 -0.00347 0.000001000.00000 117 D29 0.02826 0.02003 0.000001000.00000 118 D30 0.01075 0.02571 0.000001000.00000 119 D31 0.03198 0.01988 0.000001000.00000 120 D32 0.01251 0.04338 0.000001000.00000 121 D33 -0.00500 0.04906 0.000001000.00000 122 D34 -0.00500 0.05534 0.000001000.00000 123 D35 -0.01664 0.03485 0.000001000.00000 124 D36 0.01558 0.03680 0.000001000.00000 125 D37 0.01091 -0.01631 0.000001000.00000 126 D38 0.02156 -0.02218 0.000001000.00000 127 D39 0.03808 -0.02103 0.000001000.00000 128 D40 0.00981 -0.00241 0.000001000.00000 129 D41 0.02046 -0.00829 0.000001000.00000 130 D42 0.03698 -0.00714 0.000001000.00000 131 D43 -0.00175 -0.00144 0.000001000.00000 132 D44 0.00890 -0.00731 0.000001000.00000 133 D45 0.02542 -0.00617 0.000001000.00000 134 D46 0.10260 -0.08893 0.000001000.00000 135 D47 0.02247 -0.04229 0.000001000.00000 136 D48 -0.07695 0.03755 0.000001000.00000 137 D49 0.01360 -0.00711 0.000001000.00000 138 D50 0.09278 -0.08026 0.000001000.00000 139 D51 0.01265 -0.03361 0.000001000.00000 140 D52 -0.08677 0.04622 0.000001000.00000 141 D53 0.00378 0.00156 0.000001000.00000 142 D54 0.09374 -0.05665 0.000001000.00000 143 D55 0.01361 -0.01001 0.000001000.00000 144 D56 -0.08581 0.06983 0.000001000.00000 145 D57 0.00474 0.02517 0.000001000.00000 146 D58 0.00161 -0.03031 0.000001000.00000 147 D59 0.01971 -0.05153 0.000001000.00000 148 D60 0.01864 -0.03044 0.000001000.00000 149 D61 -0.11567 0.10865 0.000001000.00000 150 D62 -0.16655 0.12032 0.000001000.00000 151 D63 -0.02076 0.05659 0.000001000.00000 152 D64 -0.07164 0.06826 0.000001000.00000 153 D65 0.06982 -0.02021 0.000001000.00000 154 D66 0.01894 -0.00854 0.000001000.00000 155 D67 -0.03015 0.06110 0.000001000.00000 156 D68 -0.08103 0.07277 0.000001000.00000 157 D69 -0.00579 0.03326 0.000001000.00000 158 D70 -0.03261 0.01861 0.000001000.00000 159 D71 0.00952 0.00859 0.000001000.00000 160 D72 0.01093 0.00063 0.000001000.00000 161 D73 -0.01589 -0.01402 0.000001000.00000 162 D74 0.02624 -0.02403 0.000001000.00000 163 D75 0.00645 0.00974 0.000001000.00000 164 D76 -0.02037 -0.00491 0.000001000.00000 165 D77 0.02176 -0.01492 0.000001000.00000 166 D78 0.03460 -0.00410 0.000001000.00000 167 D79 0.00132 -0.02041 0.000001000.00000 168 D80 0.02604 -0.02224 0.000001000.00000 169 D81 -0.00724 -0.03855 0.000001000.00000 170 D82 0.00131 -0.00056 0.000001000.00000 171 D83 -0.03196 -0.01687 0.000001000.00000 172 D84 0.01222 -0.00804 0.000001000.00000 173 D85 0.00884 0.01867 0.000001000.00000 174 D86 0.00844 0.01211 0.000001000.00000 175 D87 0.00507 0.03882 0.000001000.00000 176 D88 0.16686 -0.18552 0.000001000.00000 177 D89 0.16349 -0.15881 0.000001000.00000 178 D90 -0.01074 -0.03859 0.000001000.00000 179 D91 0.00179 -0.04201 0.000001000.00000 180 D92 0.17073 -0.12606 0.000001000.00000 181 D93 -0.01305 -0.01002 0.000001000.00000 182 D94 -0.00051 -0.01344 0.000001000.00000 183 D95 0.16843 -0.09749 0.000001000.00000 184 D96 -0.14834 0.16537 0.000001000.00000 185 D97 -0.13580 0.16195 0.000001000.00000 186 D98 0.03314 0.07789 0.000001000.00000 187 D99 -0.08315 0.06621 0.000001000.00000 188 D100 0.08447 -0.14368 0.000001000.00000 189 D101 -0.01263 -0.00755 0.000001000.00000 190 D102 -0.00970 -0.02863 0.000001000.00000 191 D103 0.01274 -0.00157 0.000001000.00000 192 D104 0.00655 0.00277 0.000001000.00000 193 D105 -0.00795 0.01851 0.000001000.00000 194 D106 -0.00802 0.01017 0.000001000.00000 195 D107 -0.18931 0.10315 0.000001000.00000 196 D108 -0.00037 0.01284 0.000001000.00000 197 D109 -0.00045 0.00450 0.000001000.00000 198 D110 -0.18173 0.09748 0.000001000.00000 199 D111 -0.11559 0.05956 0.000001000.00000 200 D112 -0.17583 0.04962 0.000001000.00000 201 D113 0.08460 -0.03178 0.000001000.00000 202 D114 0.02436 -0.04172 0.000001000.00000 203 D115 0.00294 0.02864 0.000001000.00000 204 D116 0.13902 -0.02849 0.000001000.00000 RFO step: Lambda0=5.715181507D-05 Lambda=-4.00169182D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.03999529 RMS(Int)= 0.00178565 Iteration 2 RMS(Cart)= 0.00194705 RMS(Int)= 0.00064483 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00064481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65697 -0.00754 0.00000 -0.03428 -0.03412 2.62285 R2 2.64022 -0.00205 0.00000 -0.00655 -0.00643 2.63379 R3 2.07978 -0.00037 0.00000 0.00024 0.00024 2.08002 R4 2.82542 -0.00059 0.00000 -0.00715 -0.00721 2.81821 R5 3.96547 0.00007 0.00000 0.09806 0.09762 4.06309 R6 2.08474 -0.00056 0.00000 0.00082 0.00082 2.08556 R7 4.58693 -0.00109 0.00000 -0.07445 -0.07461 4.51232 R8 2.87983 0.00038 0.00000 -0.00138 -0.00121 2.87862 R9 2.12718 -0.00005 0.00000 -0.00052 -0.00052 2.12667 R10 2.12126 -0.00001 0.00000 0.00061 0.00061 2.12187 R11 2.81565 -0.00209 0.00000 -0.00371 -0.00346 2.81219 R12 2.13058 -0.00008 0.00000 -0.00020 -0.00020 2.13038 R13 2.12434 -0.00130 0.00000 -0.01582 -0.01595 2.10839 R14 2.62669 0.00255 0.00000 0.00600 0.00595 2.63264 R15 4.18098 -0.00238 0.00000 -0.10349 -0.10336 4.07762 R16 2.08129 0.00052 0.00000 0.00384 0.00384 2.08513 R17 4.56417 -0.00041 0.00000 -0.11193 -0.11163 4.45254 R18 2.08004 -0.00010 0.00000 -0.00120 -0.00120 2.07885 R19 2.82655 -0.00016 0.00000 -0.00844 -0.00867 2.81788 R20 2.65585 0.00368 0.00000 0.02723 0.02722 2.68308 R21 2.07257 -0.00137 0.00000 -0.00667 -0.00584 2.06673 R22 2.66977 -0.00352 0.00000 -0.01789 -0.01830 2.65148 R23 2.30609 -0.00036 0.00000 0.00053 0.00053 2.30662 R24 2.66470 0.00088 0.00000 -0.00297 -0.00302 2.66167 R25 2.80192 0.00093 0.00000 0.00950 0.00990 2.81183 R26 2.30727 -0.00062 0.00000 -0.00151 -0.00151 2.30576 R27 2.04423 0.00580 0.00000 0.02367 0.02337 2.06760 R28 4.47362 -0.00119 0.00000 -0.09388 -0.09411 4.37951 A1 2.06240 0.00116 0.00000 0.00457 0.00479 2.06719 A2 2.10450 -0.00086 0.00000 -0.00180 -0.00197 2.10253 A3 2.10127 -0.00023 0.00000 -0.00102 -0.00114 2.10013 A4 2.08141 0.00047 0.00000 0.02542 0.02497 2.10638 A5 1.73158 -0.00001 0.00000 -0.03123 -0.03052 1.70105 A6 2.08960 -0.00050 0.00000 -0.01547 -0.01545 2.07414 A7 2.19803 -0.00024 0.00000 -0.02274 -0.02384 2.17420 A8 1.65594 0.00052 0.00000 -0.01216 -0.01220 1.64374 A9 2.02781 -0.00015 0.00000 -0.00101 -0.00078 2.02702 A10 1.44498 0.00055 0.00000 -0.01339 -0.01215 1.43282 A11 1.70813 -0.00010 0.00000 0.02406 0.02371 1.73184 A12 1.42958 0.00002 0.00000 0.01542 0.01554 1.44512 A13 1.98492 -0.00008 0.00000 -0.01267 -0.01294 1.97197 A14 1.88160 -0.00058 0.00000 0.00244 0.00250 1.88410 A15 1.91696 0.00052 0.00000 0.00797 0.00806 1.92502 A16 1.90030 0.00014 0.00000 0.01020 0.01043 1.91073 A17 1.91814 0.00001 0.00000 -0.00341 -0.00343 1.91471 A18 1.85714 -0.00002 0.00000 -0.00384 -0.00389 1.85325 A19 1.97488 -0.00013 0.00000 0.00505 0.00510 1.97998 A20 1.89405 -0.00043 0.00000 -0.00216 -0.00203 1.89202 A21 1.92801 0.00108 0.00000 0.01029 0.01022 1.93823 A22 1.86451 0.00059 0.00000 0.00281 0.00277 1.86728 A23 1.94051 -0.00082 0.00000 -0.01842 -0.01841 1.92211 A24 1.85627 -0.00032 0.00000 0.00235 0.00226 1.85853 A25 2.09886 -0.00179 0.00000 -0.00436 -0.00491 2.09395 A26 1.66463 0.00121 0.00000 0.02033 0.02036 1.68499 A27 2.03466 0.00045 0.00000 0.00601 0.00558 2.04024 A28 1.47615 0.00076 0.00000 0.00735 0.00697 1.48311 A29 1.65930 -0.00062 0.00000 0.01214 0.01223 1.67153 A30 2.09744 0.00108 0.00000 -0.01741 -0.01767 2.07977 A31 2.11865 0.00089 0.00000 0.03022 0.03067 2.14932 A32 1.69075 0.00020 0.00000 0.01364 0.01366 1.70441 A33 1.39894 -0.00067 0.00000 0.00963 0.00977 1.40871 A34 2.05792 0.00024 0.00000 -0.00566 -0.00565 2.05227 A35 2.10250 -0.00017 0.00000 0.00522 0.00515 2.10766 A36 2.11063 -0.00001 0.00000 0.00251 0.00249 2.11312 A37 1.71082 0.00060 0.00000 0.07905 0.07826 1.78907 A38 1.88125 -0.00069 0.00000 -0.01737 -0.01797 1.86328 A39 1.63285 -0.00026 0.00000 -0.08869 -0.08701 1.54585 A40 1.84788 0.00156 0.00000 0.01709 0.01687 1.86476 A41 2.10225 -0.00083 0.00000 -0.02946 -0.02763 2.07462 A42 2.18800 -0.00052 0.00000 0.03417 0.03154 2.21955 A43 1.90671 -0.00008 0.00000 -0.00011 -0.00149 1.90523 A44 2.34731 0.00040 0.00000 0.00132 0.00202 2.34933 A45 2.02855 -0.00030 0.00000 -0.00126 -0.00061 2.02794 A46 1.88308 0.00073 0.00000 0.00526 0.00347 1.88655 A47 1.89262 0.00126 0.00000 0.01629 0.01557 1.90818 A48 2.03220 -0.00099 0.00000 -0.00990 -0.01001 2.02218 A49 2.35804 -0.00027 0.00000 -0.00528 -0.00537 2.35267 A50 1.87468 -0.00034 0.00000 0.00719 0.00718 1.88186 A51 1.71902 0.00146 0.00000 0.07176 0.07211 1.79113 A52 1.52235 -0.00033 0.00000 -0.01547 -0.01546 1.50689 A53 1.89142 -0.00342 0.00000 -0.03082 -0.03163 1.85979 A54 2.20863 0.00132 0.00000 0.01169 0.01134 2.21997 A55 2.09667 0.00199 0.00000 -0.00539 -0.00573 2.09093 A56 1.66587 0.00125 0.00000 0.00881 0.00881 1.67469 A57 1.04088 0.00046 0.00000 0.07933 0.07926 1.12014 A58 1.15543 -0.00113 0.00000 -0.00222 -0.00258 1.15285 A59 0.94011 -0.00080 0.00000 0.01317 0.01351 0.95362 A60 1.83582 -0.00163 0.00000 0.01412 0.01415 1.84997 D1 0.62027 0.00018 0.00000 -0.02200 -0.02210 0.59817 D2 -1.14128 -0.00056 0.00000 0.00417 0.00471 -1.13657 D3 -2.96714 -0.00028 0.00000 0.00008 0.00012 -2.96702 D4 -1.18097 -0.00086 0.00000 -0.00800 -0.00808 -1.18905 D5 -2.70590 0.00057 0.00000 -0.01145 -0.01169 -2.71759 D6 1.81574 -0.00017 0.00000 0.01472 0.01512 1.83085 D7 -0.01012 0.00011 0.00000 0.01064 0.01052 0.00040 D8 1.77605 -0.00047 0.00000 0.00255 0.00233 1.77837 D9 -0.04720 0.00004 0.00000 0.00756 0.00728 -0.03992 D10 2.92920 0.00042 0.00000 0.02176 0.02156 2.95077 D11 -3.00457 -0.00028 0.00000 -0.00288 -0.00303 -3.00759 D12 -0.02817 0.00011 0.00000 0.01132 0.01126 -0.01691 D13 -0.54422 -0.00003 0.00000 0.04062 0.04079 -0.50342 D14 1.56458 -0.00031 0.00000 0.04718 0.04747 1.61205 D15 -2.70196 -0.00038 0.00000 0.04818 0.04852 -2.65344 D16 1.26068 0.00037 0.00000 0.00254 0.00275 1.26343 D17 -2.91371 0.00009 0.00000 0.00909 0.00943 -2.90428 D18 -0.89706 0.00002 0.00000 0.01010 0.01048 -0.88658 D19 3.02782 0.00051 0.00000 0.02323 0.02305 3.05087 D20 -1.14657 0.00022 0.00000 0.02978 0.02972 -1.11684 D21 0.87008 0.00015 0.00000 0.03078 0.03078 0.90086 D22 1.67914 0.00016 0.00000 0.01254 0.01160 1.69074 D23 -2.49525 -0.00013 0.00000 0.01910 0.01827 -2.47697 D24 -0.47860 -0.00020 0.00000 0.02010 0.01933 -0.45927 D25 -0.95084 -0.00023 0.00000 -0.01382 -0.01439 -0.96523 D26 0.96193 0.00150 0.00000 0.03099 0.02991 0.99184 D27 -3.07029 0.00058 0.00000 0.02175 0.02317 -3.04712 D28 -3.05768 -0.00084 0.00000 -0.03103 -0.03182 -3.08950 D29 -1.14491 0.00089 0.00000 0.01378 0.01249 -1.13243 D30 1.10605 -0.00003 0.00000 0.00454 0.00574 1.11180 D31 1.17797 -0.00078 0.00000 -0.03159 -0.03241 1.14557 D32 3.09074 0.00096 0.00000 0.01321 0.01190 3.10264 D33 -0.94148 0.00003 0.00000 0.00397 0.00516 -0.93632 D34 0.08697 0.00069 0.00000 0.02555 0.02688 0.11384 D35 -2.02685 -0.00027 0.00000 0.01021 0.01125 -2.01561 D36 2.19937 0.00001 0.00000 0.01157 0.01279 2.21216 D37 -0.04583 -0.00088 0.00000 -0.04120 -0.04127 -0.08709 D38 2.02030 -0.00051 0.00000 -0.03603 -0.03604 1.98426 D39 -2.23422 -0.00055 0.00000 -0.02872 -0.02877 -2.26299 D40 -2.14411 -0.00019 0.00000 -0.04327 -0.04331 -2.18742 D41 -0.07799 0.00018 0.00000 -0.03810 -0.03808 -0.11607 D42 1.95068 0.00014 0.00000 -0.03079 -0.03081 1.91987 D43 2.11127 -0.00025 0.00000 -0.04258 -0.04265 2.06862 D44 -2.10579 0.00012 0.00000 -0.03741 -0.03743 -2.14322 D45 -0.07712 0.00009 0.00000 -0.03010 -0.03015 -0.10727 D46 0.60700 -0.00035 0.00000 0.01847 0.01879 0.62580 D47 -1.12213 -0.00001 0.00000 -0.00726 -0.00692 -1.12905 D48 -2.87542 -0.00095 0.00000 -0.03455 -0.03450 -2.90992 D49 -1.54655 -0.00141 0.00000 -0.02095 -0.02080 -1.56735 D50 -1.47620 -0.00013 0.00000 0.01631 0.01645 -1.45974 D51 3.07785 0.00021 0.00000 -0.00942 -0.00926 3.06860 D52 1.32456 -0.00074 0.00000 -0.03671 -0.03684 1.28772 D53 2.65344 -0.00119 0.00000 -0.02311 -0.02314 2.63030 D54 2.78866 0.00034 0.00000 0.02150 0.02171 2.81037 D55 1.05952 0.00067 0.00000 -0.00424 -0.00399 1.05553 D56 -0.69377 -0.00027 0.00000 -0.03153 -0.03158 -0.72535 D57 0.63510 -0.00072 0.00000 -0.01792 -0.01788 0.61722 D58 1.55758 0.00049 0.00000 0.02060 0.02039 1.57797 D59 -0.65014 0.00046 0.00000 0.02001 0.01989 -0.63025 D60 -2.67355 0.00037 0.00000 0.02480 0.02472 -2.64883 D61 -0.58274 -0.00011 0.00000 -0.00009 0.00007 -0.58267 D62 2.72486 -0.00048 0.00000 -0.01463 -0.01452 2.71033 D63 1.14942 0.00060 0.00000 0.03029 0.03039 1.17981 D64 -1.82617 0.00023 0.00000 0.01575 0.01580 -1.81037 D65 2.91195 0.00067 0.00000 0.05017 0.04996 2.96192 D66 -0.06364 0.00029 0.00000 0.03563 0.03537 -0.02827 D67 1.21782 0.00023 0.00000 0.02919 0.02910 1.24692 D68 -1.75777 -0.00014 0.00000 0.01465 0.01451 -1.74326 D69 1.06742 0.00064 0.00000 0.01818 0.01783 1.08525 D70 3.02886 -0.00259 0.00000 0.01550 0.01566 3.04452 D71 -1.15891 -0.00058 0.00000 0.01000 0.01005 -1.14886 D72 -1.04605 0.00238 0.00000 0.01737 0.01711 -1.02894 D73 0.91539 -0.00086 0.00000 0.01470 0.01494 0.93033 D74 3.01081 0.00116 0.00000 0.00919 0.00933 3.02014 D75 3.12070 0.00136 0.00000 0.03040 0.03016 -3.13232 D76 -1.20104 -0.00188 0.00000 0.02772 0.02800 -1.17305 D77 0.89438 0.00014 0.00000 0.02222 0.02238 0.91676 D78 1.98251 -0.00015 0.00000 0.01598 0.01616 1.99867 D79 -0.33128 0.00015 0.00000 0.00456 0.00470 -0.32657 D80 -0.15277 0.00126 0.00000 0.00809 0.00829 -0.14447 D81 -2.46655 0.00156 0.00000 -0.00334 -0.00316 -2.46972 D82 -2.23762 0.00026 0.00000 0.01845 0.01835 -2.21927 D83 1.73178 0.00055 0.00000 0.00702 0.00689 1.73867 D84 1.88309 -0.00002 0.00000 0.07789 0.07925 1.96234 D85 -1.29886 0.00069 0.00000 0.07612 0.07692 -1.22195 D86 -0.05686 0.00010 0.00000 0.06363 0.06323 0.00637 D87 3.04437 0.00081 0.00000 0.06186 0.06089 3.10526 D88 -2.67316 -0.00015 0.00000 0.01479 0.01635 -2.65681 D89 0.42807 0.00055 0.00000 0.01302 0.01401 0.44208 D90 0.04021 -0.00067 0.00000 -0.02585 -0.02490 0.01530 D91 -1.80111 -0.00075 0.00000 -0.09742 -0.09609 -1.89720 D92 1.78108 -0.00079 0.00000 -0.03529 -0.03452 1.74656 D93 1.85710 0.00037 0.00000 0.06265 0.06259 1.91970 D94 0.01579 0.00029 0.00000 -0.00892 -0.00860 0.00720 D95 -2.68521 0.00024 0.00000 0.05321 0.05298 -2.63223 D96 -1.84322 0.00057 0.00000 0.08934 0.09083 -1.75239 D97 2.59865 0.00049 0.00000 0.01777 0.01964 2.61830 D98 -0.10235 0.00044 0.00000 0.07990 0.08122 -0.02113 D99 -1.77086 -0.00039 0.00000 -0.03313 -0.03570 -1.80657 D100 2.00361 -0.00131 0.00000 -0.08072 -0.08267 1.92095 D101 0.07613 -0.00053 0.00000 -0.09479 -0.09415 -0.01802 D102 -3.03337 -0.00111 0.00000 -0.09344 -0.09237 -3.12574 D103 -0.06562 0.00064 0.00000 0.08767 0.08826 0.02263 D104 3.05236 0.00065 0.00000 0.12672 0.12776 -3.10307 D105 -1.91797 0.00011 0.00000 -0.07731 -0.07615 -1.99411 D106 0.03009 -0.00066 0.00000 -0.04857 -0.04863 -0.01854 D107 2.76436 -0.00069 0.00000 -0.10033 -0.09898 2.66539 D108 1.25358 0.00011 0.00000 -0.12687 -0.12625 1.12733 D109 -3.08155 -0.00066 0.00000 -0.09813 -0.09874 3.10290 D110 -0.34727 -0.00070 0.00000 -0.14989 -0.14908 -0.49636 D111 -1.91448 0.00041 0.00000 0.00032 0.00054 -1.91394 D112 -1.25046 -0.00018 0.00000 0.00264 0.00291 -1.24755 D113 1.71410 0.00157 0.00000 0.07386 0.07413 1.78823 D114 2.37813 0.00098 0.00000 0.07617 0.07650 2.45463 D115 0.44573 -0.00017 0.00000 -0.00267 -0.00284 0.44289 D116 -0.32716 0.00048 0.00000 0.00478 0.00475 -0.32241 Item Value Threshold Converged? Maximum Force 0.007539 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.348066 0.001800 NO RMS Displacement 0.039757 0.001200 NO Predicted change in Energy=-2.525450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388672 -0.621468 0.558805 2 6 0 1.361866 -1.341893 -0.119649 3 6 0 2.747426 -0.807528 -0.256589 4 6 0 2.800525 0.714844 -0.256955 5 6 0 1.456807 1.354150 -0.239739 6 6 0 0.417158 0.769770 0.480292 7 6 0 0.781624 -0.785729 -2.113865 8 6 0 -0.654593 -1.184611 -2.155367 9 8 0 -1.450290 -0.032227 -2.242367 10 6 0 -0.598184 1.089254 -2.234805 11 6 0 0.816460 0.632562 -2.169839 12 1 0 -0.475904 -1.135339 1.006000 13 1 0 1.252679 -2.436982 -0.202489 14 1 0 3.358479 -1.204095 0.601221 15 1 0 3.226850 -1.203299 -1.191628 16 1 0 3.337864 1.052476 0.674809 17 1 0 3.395500 1.094917 -1.120875 18 1 0 1.414623 2.433502 -0.464937 19 1 0 -0.427201 1.371446 0.848008 20 1 0 1.533947 -1.480831 -2.497202 21 8 0 -1.247956 -2.251225 -2.167651 22 8 0 -1.149959 2.177152 -2.263245 23 1 0 1.609797 1.258676 -2.589010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387955 0.000000 3 C 2.502640 1.491333 0.000000 4 C 2.875453 2.513714 1.523298 0.000000 5 C 2.383621 2.700386 2.517704 1.488148 0.000000 6 C 1.393743 2.389879 2.908782 2.495393 1.393131 7 C 2.706393 2.150093 2.704501 3.126627 2.923578 8 C 2.961800 2.869668 3.914241 4.376041 3.817453 9 O 3.402286 3.758907 4.707996 4.750727 3.792595 10 C 3.421215 3.771758 4.324839 3.950101 2.876360 11 C 3.033330 2.898141 3.076202 2.757247 2.157782 12 H 1.100699 2.164983 3.477276 3.969033 3.388922 13 H 2.149922 1.103632 2.211858 3.511809 3.796806 14 H 3.026715 2.127229 1.125383 2.174880 3.296692 15 H 3.384936 2.155577 1.122844 2.175922 3.252643 16 H 3.393122 3.204487 2.162345 1.127347 2.113239 17 H 3.848158 3.328087 2.187759 1.115710 2.145258 18 H 3.381341 3.791519 3.510562 2.217603 1.103401 19 H 2.172785 3.391066 4.005786 3.474231 2.175541 20 H 3.374810 2.387818 2.635568 3.382886 3.624805 21 O 3.573265 3.439821 4.658272 5.370151 4.902175 22 O 4.261881 4.825759 5.303263 4.665820 3.401050 23 H 3.864561 3.594743 3.317166 2.674336 2.356183 6 7 8 9 10 6 C 0.000000 7 C 3.046648 0.000000 8 C 3.451804 1.491157 0.000000 9 O 3.397563 2.359178 1.403101 0.000000 10 C 2.916289 2.331108 2.275952 1.408496 0.000000 11 C 2.683554 1.419823 2.338017 2.363336 1.487954 12 H 2.168725 3.381888 3.166796 3.566255 3.932758 13 H 3.383421 2.569414 3.003306 4.153310 4.471056 14 H 3.544309 3.766550 4.868665 5.708198 5.381233 15 H 3.818728 2.646509 3.999342 4.934682 4.579836 16 H 2.940796 4.205956 5.380907 5.710771 4.894862 17 H 3.397055 3.369749 4.761268 5.099988 4.146129 18 H 2.157869 3.671935 4.497772 4.176937 2.998471 19 H 1.100078 3.858414 3.950366 3.545057 3.100420 20 H 3.895882 1.093665 2.234794 3.327020 3.349653 21 O 4.348634 2.503950 1.220613 2.229456 3.403750 22 O 3.458841 3.540056 3.399776 2.229796 1.220158 23 H 3.328969 2.256375 3.359339 3.339270 2.242621 11 12 13 14 15 11 C 0.000000 12 H 3.857672 0.000000 13 H 3.671900 2.478451 0.000000 14 H 4.184966 3.856302 2.569116 0.000000 15 H 3.183906 4.306341 2.529372 1.797675 0.000000 16 H 3.824373 4.409200 4.158602 2.257864 2.929920 17 H 2.822330 4.948274 4.231953 2.872706 2.305481 18 H 2.551054 4.298182 4.880238 4.259973 4.127779 19 H 3.346646 2.512231 4.292978 4.585377 4.913401 20 H 2.255745 4.053553 2.501808 3.606345 2.155798 21 O 3.546553 3.451569 3.185834 5.475616 4.698367 22 O 2.502256 4.702649 5.595499 6.321709 5.633140 23 H 1.094124 4.796411 4.413718 4.393257 3.260193 16 17 18 19 20 16 H 0.000000 17 H 1.797110 0.000000 18 H 2.627757 2.479100 0.000000 19 H 3.782519 4.308830 2.498820 0.000000 20 H 4.442231 3.463255 4.412068 4.813732 0.000000 21 O 6.326434 5.818427 5.651126 4.784515 2.905356 22 O 5.480658 4.810140 3.142724 3.294152 4.543009 23 H 3.698817 2.317536 2.435158 3.996895 2.742095 21 22 23 21 O 0.000000 22 O 4.430492 0.000000 23 H 4.545734 2.926769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880099 -0.656689 -1.457962 2 6 0 -1.288899 -1.358384 -0.332384 3 6 0 -2.372089 -0.826819 0.544094 4 6 0 -2.451755 0.694368 0.535219 5 6 0 -1.363825 1.339666 -0.248736 6 6 0 -0.892516 0.736260 -1.412602 7 6 0 0.295556 -0.730933 0.978610 8 6 0 1.517455 -1.120695 0.217954 9 8 0 2.197882 0.038113 -0.185626 10 6 0 1.461620 1.154234 0.257153 11 6 0 0.264618 0.688244 1.008183 12 1 0 -0.402584 -1.181149 -2.299663 13 1 0 -1.126256 -2.449393 -0.297020 14 1 0 -3.349234 -1.255829 0.186849 15 1 0 -2.235951 -1.192666 1.596901 16 1 0 -3.426604 0.996950 0.056655 17 1 0 -2.469435 1.100849 1.574099 18 1 0 -1.228200 2.426331 -0.113612 19 1 0 -0.413528 1.329301 -2.205725 20 1 0 -0.096268 -1.416328 1.735453 21 8 0 2.040819 -2.183161 -0.077258 22 8 0 1.908787 2.245314 -0.056490 23 1 0 -0.172253 1.324286 1.783878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2653147 0.8419110 0.6412930 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6720151281 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002670 -0.005351 0.004120 Ang= 0.83 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) = -0.505103193888E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007285043 0.002294314 0.003825503 2 6 0.004897980 -0.006837783 -0.004668635 3 6 -0.000103439 0.001103516 -0.001397478 4 6 -0.000817575 -0.000849183 0.004933308 5 6 -0.003845715 0.004092932 -0.003441331 6 6 0.000208632 -0.000431622 0.002585259 7 6 0.000056616 0.006549303 0.002004643 8 6 0.003124096 -0.001534113 -0.002129963 9 8 -0.002511284 0.002545893 0.000999268 10 6 -0.000139050 0.000685075 0.003116005 11 6 0.002002786 -0.007981136 0.000921325 12 1 -0.000422706 -0.000039563 0.000180735 13 1 0.000886981 0.000018945 -0.001475824 14 1 -0.000349101 0.000523438 0.000411090 15 1 -0.000036531 -0.000496094 0.000245450 16 1 0.000447146 0.000716275 -0.000243611 17 1 0.001773343 -0.000342433 -0.003523025 18 1 0.001367474 -0.000217286 0.000004992 19 1 -0.000039557 0.000105659 -0.000072917 20 1 0.000844911 0.001930937 -0.000567218 21 8 0.000059752 -0.000906921 0.001165222 22 8 -0.000152620 0.001646025 -0.001491776 23 1 0.000032905 -0.002576177 -0.001381021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981136 RMS 0.002535858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008296291 RMS 0.001070658 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 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04007 -0.00187 0.00196 0.00630 0.00685 Eigenvalues --- 0.00835 0.01026 0.01148 0.01509 0.01630 Eigenvalues --- 0.01885 0.01964 0.02040 0.02194 0.02310 Eigenvalues --- 0.02533 0.02719 0.02928 0.03250 0.03288 Eigenvalues --- 0.03360 0.03411 0.03643 0.03795 0.04038 Eigenvalues --- 0.04139 0.04377 0.05086 0.05296 0.06810 Eigenvalues --- 0.07357 0.07940 0.09202 0.09905 0.09930 Eigenvalues --- 0.10797 0.13074 0.13864 0.15426 0.19682 Eigenvalues --- 0.23613 0.25043 0.25443 0.27850 0.28991 Eigenvalues --- 0.31132 0.31458 0.32261 0.32644 0.33031 Eigenvalues --- 0.33488 0.35369 0.35599 0.36069 0.36109 Eigenvalues --- 0.37405 0.38240 0.41423 0.43166 0.52241 Eigenvalues --- 0.63677 1.16275 1.172381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D88 A57 1 0.47846 0.40796 0.20906 -0.18434 0.17760 D97 D89 D96 A39 D100 1 0.16637 -0.15847 0.15420 -0.15070 -0.14174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05596 -0.04603 -0.00221 -0.04007 2 R2 -0.02841 0.06158 -0.00039 -0.00187 3 R3 -0.00347 0.00194 -0.00034 0.00196 4 R4 0.01902 -0.02407 -0.00041 0.00630 5 R5 -0.35158 0.47846 -0.00013 0.00685 6 R6 0.00713 -0.00398 0.00022 0.00835 7 R7 -0.03785 0.12662 0.00097 0.01026 8 R8 -0.01291 -0.01131 0.00075 0.01148 9 R9 -0.00300 0.00203 -0.00106 0.01509 10 R10 -0.00178 -0.00125 0.00175 0.01630 11 R11 0.00565 0.00969 0.00076 0.01885 12 R12 -0.00397 0.00418 0.00022 0.01964 13 R13 -0.00554 0.00740 0.00016 0.02040 14 R14 0.05072 -0.07353 -0.00160 0.02194 15 R15 -0.35957 0.40796 -0.00063 0.02310 16 R16 0.00726 -0.00856 -0.00070 0.02533 17 R17 -0.01504 0.20906 0.00102 0.02719 18 R18 -0.00316 0.00248 0.00034 0.02928 19 R19 0.01458 0.00411 -0.00079 0.03250 20 R20 0.09481 -0.06036 0.00122 0.03288 21 R21 0.01288 -0.04217 0.00025 0.03360 22 R22 -0.01231 -0.01918 -0.00018 0.03411 23 R23 -0.00042 -0.00085 -0.00053 0.03643 24 R24 -0.01622 -0.00106 -0.00073 0.03795 25 R25 0.01403 0.01289 -0.00098 0.04038 26 R26 -0.00020 -0.00215 0.00189 0.04139 27 R27 0.01526 -0.06369 0.00048 0.04377 28 R28 0.14136 0.02016 0.00076 0.05086 29 A1 -0.01480 0.01325 -0.00314 0.05296 30 A2 -0.00384 0.01067 -0.00043 0.06810 31 A3 0.02612 -0.02500 -0.00039 0.07357 32 A4 -0.03959 0.03911 -0.00006 0.07940 33 A5 0.02635 -0.05408 0.00002 0.09202 34 A6 -0.01337 0.02111 -0.00029 0.09905 35 A7 0.03646 -0.08383 -0.00072 0.09930 36 A8 0.07036 -0.03223 0.00141 0.10797 37 A9 -0.00741 -0.00954 -0.00022 0.13074 38 A10 0.06265 -0.00323 -0.00096 0.13864 39 A11 0.05051 -0.03644 0.00126 0.15426 40 A12 0.04490 -0.03905 -0.00364 0.19682 41 A13 -0.00870 0.00863 -0.00325 0.23613 42 A14 0.00442 -0.00722 0.00173 0.25043 43 A15 -0.00644 -0.00058 0.00272 0.25443 44 A16 -0.00004 -0.01926 0.00344 0.27850 45 A17 0.00432 0.01439 -0.00257 0.28991 46 A18 0.00749 0.00304 -0.00092 0.31132 47 A19 -0.00725 0.01028 0.00108 0.31458 48 A20 0.00655 -0.00934 0.00120 0.32261 49 A21 0.00710 0.03376 0.00319 0.32644 50 A22 0.00739 -0.00332 -0.00367 0.33031 51 A23 -0.01718 -0.02412 -0.00408 0.33488 52 A24 0.00470 -0.00982 -0.00083 0.35369 53 A25 -0.03403 0.04421 -0.00167 0.35599 54 A26 0.06136 -0.04472 0.00163 0.36069 55 A27 -0.01424 -0.00598 -0.00208 0.36109 56 A28 0.04782 -0.02685 0.00124 0.37405 57 A29 0.03582 -0.02237 0.00476 0.38240 58 A30 -0.01159 0.00921 -0.00458 0.41423 59 A31 0.04812 -0.06629 0.00574 0.43166 60 A32 0.05517 -0.05362 -0.00113 0.52241 61 A33 0.05103 -0.03003 0.00204 0.63677 62 A34 -0.01457 -0.00159 0.00051 1.16275 63 A35 0.02555 -0.01798 0.00180 1.17238 64 A36 -0.00502 0.01829 0.000001000.00000 65 A37 -0.01474 0.01704 0.000001000.00000 66 A38 0.01194 -0.03116 0.000001000.00000 67 A39 0.14464 -0.15070 0.000001000.00000 68 A40 -0.02616 0.01784 0.000001000.00000 69 A41 0.01725 0.00221 0.000001000.00000 70 A42 -0.07110 0.07356 0.000001000.00000 71 A43 0.02153 0.00217 0.000001000.00000 72 A44 -0.01284 -0.00413 0.000001000.00000 73 A45 -0.00873 0.00279 0.000001000.00000 74 A46 0.00486 -0.01877 0.000001000.00000 75 A47 0.01779 0.01332 0.000001000.00000 76 A48 -0.00484 -0.00701 0.000001000.00000 77 A49 -0.01263 -0.00624 0.000001000.00000 78 A50 0.00610 -0.01217 0.000001000.00000 79 A51 -0.02161 -0.00055 0.000001000.00000 80 A52 0.15738 -0.06700 0.000001000.00000 81 A53 -0.01782 -0.01413 0.000001000.00000 82 A54 -0.07114 0.05295 0.000001000.00000 83 A55 0.01143 0.00499 0.000001000.00000 84 A56 -0.00968 0.04967 0.000001000.00000 85 A57 -0.15403 0.17760 0.000001000.00000 86 A58 -0.16827 0.10990 0.000001000.00000 87 A59 -0.02004 -0.03235 0.000001000.00000 88 A60 -0.12896 0.07124 0.000001000.00000 89 D1 0.11235 -0.10851 0.000001000.00000 90 D2 0.02165 -0.04563 0.000001000.00000 91 D3 -0.04990 0.02396 0.000001000.00000 92 D4 0.02805 -0.07294 0.000001000.00000 93 D5 0.16331 -0.11799 0.000001000.00000 94 D6 0.07261 -0.05511 0.000001000.00000 95 D7 0.00106 0.01448 0.000001000.00000 96 D8 0.07901 -0.08242 0.000001000.00000 97 D9 0.00894 -0.00092 0.000001000.00000 98 D10 0.05244 -0.00875 0.000001000.00000 99 D11 -0.03887 0.00488 0.000001000.00000 100 D12 0.00464 -0.00296 0.000001000.00000 101 D13 -0.12369 0.10871 0.000001000.00000 102 D14 -0.12622 0.08495 0.000001000.00000 103 D15 -0.11823 0.08418 0.000001000.00000 104 D16 -0.05665 0.03253 0.000001000.00000 105 D17 -0.05918 0.00877 0.000001000.00000 106 D18 -0.05119 0.00800 0.000001000.00000 107 D19 0.03549 -0.02706 0.000001000.00000 108 D20 0.03297 -0.05082 0.000001000.00000 109 D21 0.04095 -0.05159 0.000001000.00000 110 D22 -0.05087 0.01686 0.000001000.00000 111 D23 -0.05340 -0.00690 0.000001000.00000 112 D24 -0.04541 -0.00767 0.000001000.00000 113 D25 0.03545 0.02738 0.000001000.00000 114 D26 0.00474 0.04290 0.000001000.00000 115 D27 -0.01565 0.05968 0.000001000.00000 116 D28 0.05751 0.00284 0.000001000.00000 117 D29 0.02680 0.01836 0.000001000.00000 118 D30 0.00642 0.03515 0.000001000.00000 119 D31 0.04119 0.02581 0.000001000.00000 120 D32 0.01048 0.04133 0.000001000.00000 121 D33 -0.00991 0.05811 0.000001000.00000 122 D34 -0.01640 0.06622 0.000001000.00000 123 D35 -0.02238 0.04232 0.000001000.00000 124 D36 0.00882 0.04275 0.000001000.00000 125 D37 0.02106 -0.00489 0.000001000.00000 126 D38 0.03027 -0.00903 0.000001000.00000 127 D39 0.04389 -0.00742 0.000001000.00000 128 D40 0.02121 0.01205 0.000001000.00000 129 D41 0.03042 0.00791 0.000001000.00000 130 D42 0.04404 0.00952 0.000001000.00000 131 D43 0.00974 0.01122 0.000001000.00000 132 D44 0.01895 0.00708 0.000001000.00000 133 D45 0.03257 0.00869 0.000001000.00000 134 D46 0.09628 -0.09392 0.000001000.00000 135 D47 0.02447 -0.05033 0.000001000.00000 136 D48 -0.06875 0.03662 0.000001000.00000 137 D49 0.01828 -0.01091 0.000001000.00000 138 D50 0.08750 -0.08621 0.000001000.00000 139 D51 0.01569 -0.04263 0.000001000.00000 140 D52 -0.07753 0.04433 0.000001000.00000 141 D53 0.00951 -0.00320 0.000001000.00000 142 D54 0.08667 -0.06044 0.000001000.00000 143 D55 0.01486 -0.01686 0.000001000.00000 144 D56 -0.07836 0.07010 0.000001000.00000 145 D57 0.00868 0.02257 0.000001000.00000 146 D58 -0.00231 -0.03583 0.000001000.00000 147 D59 0.01476 -0.05615 0.000001000.00000 148 D60 0.01214 -0.03468 0.000001000.00000 149 D61 -0.11469 0.10714 0.000001000.00000 150 D62 -0.16112 0.11831 0.000001000.00000 151 D63 -0.02820 0.05055 0.000001000.00000 152 D64 -0.07463 0.06173 0.000001000.00000 153 D65 0.05480 -0.02319 0.000001000.00000 154 D66 0.00837 -0.01202 0.000001000.00000 155 D67 -0.03791 0.05460 0.000001000.00000 156 D68 -0.08434 0.06577 0.000001000.00000 157 D69 -0.01067 0.04017 0.000001000.00000 158 D70 -0.03775 0.01963 0.000001000.00000 159 D71 0.00765 0.00989 0.000001000.00000 160 D72 0.00569 0.00765 0.000001000.00000 161 D73 -0.02139 -0.01290 0.000001000.00000 162 D74 0.02401 -0.02264 0.000001000.00000 163 D75 -0.00097 0.01354 0.000001000.00000 164 D76 -0.02805 -0.00700 0.000001000.00000 165 D77 0.01735 -0.01675 0.000001000.00000 166 D78 0.03218 -0.00669 0.000001000.00000 167 D79 0.00073 -0.02117 0.000001000.00000 168 D80 0.02457 -0.02102 0.000001000.00000 169 D81 -0.00687 -0.03550 0.000001000.00000 170 D82 -0.00325 -0.00095 0.000001000.00000 171 D83 -0.03469 -0.01543 0.000001000.00000 172 D84 -0.00987 -0.01775 0.000001000.00000 173 D85 -0.01100 0.00812 0.000001000.00000 174 D86 -0.00746 0.00314 0.000001000.00000 175 D87 -0.00860 0.02902 0.000001000.00000 176 D88 0.15626 -0.18434 0.000001000.00000 177 D89 0.15513 -0.15847 0.000001000.00000 178 D90 -0.00522 -0.03940 0.000001000.00000 179 D91 0.02465 -0.02723 0.000001000.00000 180 D92 0.17768 -0.11496 0.000001000.00000 181 D93 -0.02785 -0.02586 0.000001000.00000 182 D94 0.00203 -0.01369 0.000001000.00000 183 D95 0.15506 -0.10142 0.000001000.00000 184 D96 -0.17583 0.15420 0.000001000.00000 185 D97 -0.14596 0.16637 0.000001000.00000 186 D98 0.00707 0.07864 0.000001000.00000 187 D99 -0.06608 0.06476 0.000001000.00000 188 D100 0.11292 -0.14174 0.000001000.00000 189 D101 0.00972 0.00965 0.000001000.00000 190 D102 0.01091 -0.01069 0.000001000.00000 191 D103 -0.00829 -0.01822 0.000001000.00000 192 D104 -0.02471 -0.02221 0.000001000.00000 193 D105 0.01272 0.03892 0.000001000.00000 194 D106 0.00380 0.01997 0.000001000.00000 195 D107 -0.16327 0.11704 0.000001000.00000 196 D108 0.03376 0.04403 0.000001000.00000 197 D109 0.02484 0.02507 0.000001000.00000 198 D110 -0.14224 0.12215 0.000001000.00000 199 D111 -0.11654 0.05718 0.000001000.00000 200 D112 -0.18004 0.04448 0.000001000.00000 201 D113 0.06584 -0.03868 0.000001000.00000 202 D114 0.00234 -0.05138 0.000001000.00000 203 D115 0.00269 0.03095 0.000001000.00000 204 D116 0.13838 -0.02248 0.000001000.00000 RFO step: Lambda0=1.215658622D-04 Lambda=-2.14860879D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.03891609 RMS(Int)= 0.00231547 Iteration 2 RMS(Cart)= 0.00235028 RMS(Int)= 0.00040951 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00040950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62285 0.00830 0.00000 0.00033 0.00038 2.62323 R2 2.63379 0.00156 0.00000 -0.00087 -0.00100 2.63279 R3 2.08002 0.00042 0.00000 -0.00007 -0.00007 2.07995 R4 2.81821 -0.00055 0.00000 0.00083 0.00100 2.81921 R5 4.06309 -0.00107 0.00000 -0.01684 -0.01701 4.04608 R6 2.08556 0.00000 0.00000 -0.00021 -0.00021 2.08535 R7 4.51232 -0.00070 0.00000 0.00323 0.00330 4.51563 R8 2.87862 -0.00098 0.00000 0.00172 0.00197 2.88059 R9 2.12667 -0.00006 0.00000 0.00138 0.00138 2.12804 R10 2.12187 -0.00005 0.00000 -0.00166 -0.00166 2.12021 R11 2.81219 0.00144 0.00000 -0.00519 -0.00490 2.80729 R12 2.13038 0.00023 0.00000 -0.00216 -0.00216 2.12821 R13 2.10839 0.00308 0.00000 0.00608 0.00715 2.11554 R14 2.63264 0.00305 0.00000 -0.00001 -0.00019 2.63244 R15 4.07762 -0.00072 0.00000 -0.00199 -0.00168 4.07593 R16 2.08513 -0.00027 0.00000 -0.00009 -0.00009 2.08504 R17 4.45254 0.00051 0.00000 0.08378 0.08354 4.53608 R18 2.07885 0.00006 0.00000 0.00073 0.00073 2.07958 R19 2.81788 -0.00084 0.00000 0.00012 0.00009 2.81796 R20 2.68308 -0.00584 0.00000 -0.00210 -0.00224 2.68084 R21 2.06673 0.00036 0.00000 0.00682 0.00687 2.07360 R22 2.65148 0.00345 0.00000 0.00116 0.00117 2.65265 R23 2.30662 0.00075 0.00000 0.00053 0.00053 2.30716 R24 2.66167 0.00016 0.00000 0.00229 0.00233 2.66400 R25 2.81183 0.00103 0.00000 -0.00033 -0.00032 2.81151 R26 2.30576 0.00157 0.00000 0.00022 0.00022 2.30599 R27 2.06760 -0.00066 0.00000 -0.00058 -0.00105 2.06655 R28 4.37951 -0.00024 0.00000 -0.23294 -0.23348 4.14603 A1 2.06719 -0.00211 0.00000 -0.00500 -0.00534 2.06184 A2 2.10253 0.00128 0.00000 0.00381 0.00394 2.10647 A3 2.10013 0.00078 0.00000 0.00252 0.00269 2.10283 A4 2.10638 0.00018 0.00000 -0.00785 -0.00803 2.09835 A5 1.70105 -0.00058 0.00000 0.00305 0.00333 1.70438 A6 2.07414 0.00043 0.00000 0.01032 0.01016 2.08430 A7 2.17420 -0.00039 0.00000 0.00262 0.00253 2.17673 A8 1.64374 -0.00027 0.00000 0.01208 0.01171 1.65545 A9 2.02702 -0.00039 0.00000 0.00177 0.00214 2.02916 A10 1.43282 -0.00048 0.00000 0.02720 0.02708 1.45991 A11 1.73184 0.00034 0.00000 -0.02633 -0.02630 1.70554 A12 1.44512 0.00020 0.00000 -0.04020 -0.04008 1.40504 A13 1.97197 0.00081 0.00000 0.00559 0.00472 1.97669 A14 1.88410 -0.00026 0.00000 -0.00998 -0.00969 1.87441 A15 1.92502 -0.00042 0.00000 -0.00109 -0.00092 1.92410 A16 1.91073 0.00021 0.00000 -0.00671 -0.00645 1.90428 A17 1.91471 -0.00061 0.00000 0.00593 0.00619 1.92090 A18 1.85325 0.00024 0.00000 0.00595 0.00581 1.85906 A19 1.97998 0.00033 0.00000 -0.00253 -0.00431 1.97567 A20 1.89202 0.00095 0.00000 0.00724 0.00749 1.89951 A21 1.93823 -0.00176 0.00000 -0.00737 -0.00636 1.93187 A22 1.86728 -0.00016 0.00000 0.01396 0.01470 1.88198 A23 1.92211 0.00055 0.00000 -0.00838 -0.00806 1.91405 A24 1.85853 0.00016 0.00000 -0.00167 -0.00238 1.85616 A25 2.09395 0.00021 0.00000 0.00867 0.00920 2.10315 A26 1.68499 -0.00051 0.00000 -0.04188 -0.04241 1.64258 A27 2.04024 -0.00048 0.00000 -0.00445 -0.00447 2.03578 A28 1.48311 -0.00054 0.00000 -0.05167 -0.05163 1.43148 A29 1.67153 0.00008 0.00000 0.02981 0.02987 1.70140 A30 2.07977 0.00028 0.00000 -0.00220 -0.00268 2.07709 A31 2.14932 -0.00011 0.00000 0.02364 0.02292 2.17224 A32 1.70441 0.00041 0.00000 0.00640 0.00663 1.71105 A33 1.40871 0.00046 0.00000 0.02164 0.02196 1.43067 A34 2.05227 0.00014 0.00000 0.00514 0.00458 2.05685 A35 2.10766 -0.00004 0.00000 -0.00259 -0.00234 2.10531 A36 2.11312 -0.00020 0.00000 -0.00316 -0.00286 2.11026 A37 1.78907 -0.00119 0.00000 -0.03356 -0.03342 1.75565 A38 1.86328 0.00138 0.00000 0.00625 0.00591 1.86920 A39 1.54585 0.00005 0.00000 0.00819 0.00828 1.55413 A40 1.86476 0.00056 0.00000 0.00000 0.00004 1.86479 A41 2.07462 0.00053 0.00000 0.00699 0.00709 2.08171 A42 2.21955 -0.00129 0.00000 0.00134 0.00112 2.22066 A43 1.90523 0.00004 0.00000 -0.00032 -0.00070 1.90453 A44 2.34933 -0.00061 0.00000 -0.00078 -0.00060 2.34873 A45 2.02794 0.00059 0.00000 0.00140 0.00157 2.02951 A46 1.88655 -0.00168 0.00000 0.00089 0.00044 1.88699 A47 1.90818 -0.00061 0.00000 -0.00169 -0.00217 1.90601 A48 2.02218 0.00096 0.00000 0.00132 0.00129 2.02348 A49 2.35267 -0.00034 0.00000 0.00094 0.00091 2.35358 A50 1.88186 0.00086 0.00000 -0.00433 -0.00488 1.87698 A51 1.79113 -0.00180 0.00000 -0.04845 -0.04835 1.74278 A52 1.50689 0.00075 0.00000 0.04540 0.04563 1.55252 A53 1.85979 0.00169 0.00000 0.00242 0.00212 1.86191 A54 2.21997 -0.00153 0.00000 -0.00513 -0.00561 2.21436 A55 2.09093 -0.00027 0.00000 0.00265 0.00344 2.09437 A56 1.67469 -0.00086 0.00000 0.08175 0.08276 1.75745 A57 1.12014 -0.00022 0.00000 -0.00962 -0.00971 1.11044 A58 1.15285 -0.00055 0.00000 -0.03693 -0.03672 1.11613 A59 0.95362 0.00107 0.00000 0.01339 0.01158 0.96520 A60 1.84997 0.00046 0.00000 -0.01847 -0.01978 1.83019 D1 0.59817 -0.00010 0.00000 -0.00099 -0.00124 0.59693 D2 -1.13657 0.00055 0.00000 -0.01541 -0.01527 -1.15184 D3 -2.96702 0.00039 0.00000 0.01080 0.01086 -2.95616 D4 -1.18905 0.00075 0.00000 -0.03538 -0.03531 -1.22436 D5 -2.71759 -0.00037 0.00000 0.00788 0.00756 -2.71003 D6 1.83085 0.00027 0.00000 -0.00654 -0.00647 1.82438 D7 0.00040 0.00011 0.00000 0.01967 0.01967 0.02007 D8 1.77837 0.00047 0.00000 -0.02651 -0.02651 1.75187 D9 -0.03992 0.00051 0.00000 0.03270 0.03250 -0.00742 D10 2.95077 -0.00025 0.00000 0.02789 0.02770 2.97847 D11 -3.00759 0.00074 0.00000 0.02371 0.02359 -2.98400 D12 -0.01691 -0.00002 0.00000 0.01890 0.01879 0.00188 D13 -0.50342 -0.00044 0.00000 -0.06299 -0.06294 -0.56636 D14 1.61205 0.00017 0.00000 -0.07480 -0.07474 1.53731 D15 -2.65344 0.00008 0.00000 -0.07392 -0.07376 -2.72719 D16 1.26343 -0.00126 0.00000 -0.05342 -0.05341 1.21002 D17 -2.90428 -0.00065 0.00000 -0.06522 -0.06522 -2.96950 D18 -0.88658 -0.00074 0.00000 -0.06435 -0.06423 -0.95081 D19 3.05087 -0.00110 0.00000 -0.07655 -0.07664 2.97423 D20 -1.11684 -0.00049 0.00000 -0.08836 -0.08845 -1.20529 D21 0.90086 -0.00057 0.00000 -0.08748 -0.08746 0.81340 D22 1.69074 -0.00117 0.00000 -0.04471 -0.04487 1.64586 D23 -2.47697 -0.00056 0.00000 -0.05652 -0.05668 -2.53365 D24 -0.45927 -0.00065 0.00000 -0.05564 -0.05569 -0.51497 D25 -0.96523 0.00008 0.00000 0.04154 0.04165 -0.92358 D26 0.99184 0.00071 0.00000 0.02987 0.03003 1.02187 D27 -3.04712 -0.00036 0.00000 0.03559 0.03560 -3.01152 D28 -3.08950 0.00005 0.00000 0.04664 0.04690 -3.04260 D29 -1.13243 0.00068 0.00000 0.03497 0.03528 -1.09715 D30 1.11180 -0.00039 0.00000 0.04070 0.04085 1.15265 D31 1.14557 0.00046 0.00000 0.04654 0.04664 1.19220 D32 3.10264 0.00109 0.00000 0.03487 0.03501 3.13765 D33 -0.93632 0.00001 0.00000 0.04059 0.04058 -0.89574 D34 0.11384 -0.00046 0.00000 0.04311 0.04320 0.15704 D35 -2.01561 -0.00022 0.00000 0.03242 0.03250 -1.98311 D36 2.21216 0.00012 0.00000 0.02748 0.02779 2.23995 D37 -0.08709 -0.00005 0.00000 0.08453 0.08461 -0.00248 D38 1.98426 0.00060 0.00000 0.10534 0.10550 2.08976 D39 -2.26299 0.00037 0.00000 0.10348 0.10347 -2.15952 D40 -2.18742 -0.00040 0.00000 0.09821 0.09830 -2.08912 D41 -0.11607 0.00024 0.00000 0.11903 0.11919 0.00312 D42 1.91987 0.00001 0.00000 0.11717 0.11716 2.03703 D43 2.06862 -0.00047 0.00000 0.09151 0.09148 2.16010 D44 -2.14322 0.00017 0.00000 0.11232 0.11237 -2.03084 D45 -0.10727 -0.00006 0.00000 0.11046 0.11034 0.00307 D46 0.62580 0.00097 0.00000 -0.05765 -0.05762 0.56818 D47 -1.12905 0.00114 0.00000 -0.06919 -0.06871 -1.19775 D48 -2.90992 0.00105 0.00000 -0.05276 -0.05272 -2.96264 D49 -1.56735 0.00138 0.00000 -0.05511 -0.05466 -1.62200 D50 -1.45974 -0.00030 0.00000 -0.07451 -0.07431 -1.53406 D51 3.06860 -0.00013 0.00000 -0.08604 -0.08541 2.98319 D52 1.28772 -0.00021 0.00000 -0.06961 -0.06941 1.21831 D53 2.63030 0.00012 0.00000 -0.07197 -0.07135 2.55894 D54 2.81037 -0.00069 0.00000 -0.07593 -0.07540 2.73497 D55 1.05553 -0.00051 0.00000 -0.08746 -0.08649 0.96904 D56 -0.72535 -0.00060 0.00000 -0.07103 -0.07050 -0.79585 D57 0.61722 -0.00027 0.00000 -0.07339 -0.07244 0.54479 D58 1.57797 -0.00021 0.00000 0.00496 0.00590 1.58387 D59 -0.63025 0.00025 0.00000 0.02000 0.02201 -0.60824 D60 -2.64883 0.00008 0.00000 0.00870 0.01007 -2.63876 D61 -0.58267 -0.00051 0.00000 -0.00745 -0.00727 -0.58994 D62 2.71033 0.00024 0.00000 -0.00268 -0.00251 2.70783 D63 1.17981 -0.00102 0.00000 -0.03667 -0.03691 1.14291 D64 -1.81037 -0.00027 0.00000 -0.03189 -0.03214 -1.84252 D65 2.96192 -0.00043 0.00000 -0.01204 -0.01197 2.94994 D66 -0.02827 0.00032 0.00000 -0.00726 -0.00721 -0.03548 D67 1.24692 -0.00119 0.00000 -0.05550 -0.05572 1.19121 D68 -1.74326 -0.00044 0.00000 -0.05072 -0.05095 -1.79422 D69 1.08525 -0.00081 0.00000 0.05100 0.05064 1.13589 D70 3.04452 0.00061 0.00000 0.03080 0.03091 3.07543 D71 -1.14886 0.00040 0.00000 0.04094 0.04056 -1.10830 D72 -1.02894 -0.00095 0.00000 0.04415 0.04404 -0.98490 D73 0.93033 0.00047 0.00000 0.02396 0.02430 0.95463 D74 3.02014 0.00026 0.00000 0.03410 0.03395 3.05409 D75 -3.13232 -0.00133 0.00000 0.03873 0.03853 -3.09379 D76 -1.17305 0.00009 0.00000 0.01853 0.01879 -1.15426 D77 0.91676 -0.00012 0.00000 0.02868 0.02844 0.94520 D78 1.99867 0.00016 0.00000 0.01981 0.02000 2.01867 D79 -0.32657 -0.00006 0.00000 0.01821 0.01887 -0.30770 D80 -0.14447 0.00032 0.00000 0.03884 0.03919 -0.10529 D81 -2.46972 0.00011 0.00000 0.03724 0.03806 -2.43166 D82 -2.21927 -0.00029 0.00000 0.02321 0.02285 -2.19642 D83 1.73867 -0.00051 0.00000 0.02161 0.02172 1.76039 D84 1.96234 0.00058 0.00000 -0.02508 -0.02516 1.93718 D85 -1.22195 0.00128 0.00000 -0.01564 -0.01567 -1.23762 D86 0.00637 -0.00065 0.00000 -0.01801 -0.01803 -0.01167 D87 3.10526 0.00005 0.00000 -0.00858 -0.00854 3.09672 D88 -2.65681 0.00010 0.00000 -0.03282 -0.03291 -2.68972 D89 0.44208 0.00080 0.00000 -0.02339 -0.02342 0.41866 D90 0.01530 -0.00016 0.00000 -0.03551 -0.03552 -0.02022 D91 -1.89720 0.00075 0.00000 0.02027 0.02022 -1.87698 D92 1.74656 0.00086 0.00000 0.01915 0.01883 1.76539 D93 1.91970 -0.00068 0.00000 -0.07069 -0.07066 1.84904 D94 0.00720 0.00023 0.00000 -0.01491 -0.01493 -0.00773 D95 -2.63223 0.00034 0.00000 -0.01603 -0.01631 -2.64854 D96 -1.75239 -0.00078 0.00000 -0.05227 -0.05210 -1.80449 D97 2.61830 0.00013 0.00000 0.00351 0.00363 2.62193 D98 -0.02113 0.00024 0.00000 0.00239 0.00225 -0.01888 D99 -1.80657 0.00128 0.00000 0.03315 0.03299 -1.77358 D100 1.92095 0.00148 0.00000 0.01487 0.01452 1.93547 D101 -0.01802 0.00083 0.00000 0.04520 0.04522 0.02720 D102 -3.12574 0.00030 0.00000 0.03777 0.03773 -3.08801 D103 0.02263 -0.00071 0.00000 -0.05481 -0.05477 -0.03214 D104 -3.10307 -0.00125 0.00000 -0.08465 -0.08465 3.09547 D105 -1.99411 -0.00058 0.00000 0.06748 0.06748 -1.92663 D106 -0.01854 0.00025 0.00000 0.04326 0.04324 0.02470 D107 2.66539 -0.00034 0.00000 0.04159 0.04142 2.70681 D108 1.12733 0.00012 0.00000 0.10531 0.10538 1.23271 D109 3.10290 0.00095 0.00000 0.08110 0.08114 -3.09915 D110 -0.49636 0.00035 0.00000 0.07943 0.07932 -0.41704 D111 -1.91394 -0.00137 0.00000 -0.02900 -0.02850 -1.94244 D112 -1.24755 -0.00083 0.00000 -0.02687 -0.02724 -1.27479 D113 1.78823 -0.00166 0.00000 -0.02977 -0.02924 1.75900 D114 2.45463 -0.00112 0.00000 -0.02764 -0.02798 2.42665 D115 0.44289 -0.00043 0.00000 -0.02586 -0.02586 0.41703 D116 -0.32241 -0.00013 0.00000 -0.00357 -0.00365 -0.32606 Item Value Threshold Converged? Maximum Force 0.008296 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.166666 0.001800 NO RMS Displacement 0.039232 0.001200 NO Predicted change in Energy=-1.348378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373701 -0.655062 0.542814 2 6 0 1.360699 -1.354085 -0.138487 3 6 0 2.742147 -0.799421 -0.236512 4 6 0 2.777097 0.723733 -0.285439 5 6 0 1.427565 1.342139 -0.228788 6 6 0 0.402330 0.737020 0.494574 7 6 0 0.795445 -0.783963 -2.123360 8 6 0 -0.647324 -1.160861 -2.116399 9 8 0 -1.427452 0.005504 -2.154171 10 6 0 -0.557507 1.112752 -2.221502 11 6 0 0.850051 0.632411 -2.181975 12 1 0 -0.492174 -1.181152 0.972863 13 1 0 1.262876 -2.446030 -0.264362 14 1 0 3.311653 -1.152317 0.668614 15 1 0 3.268931 -1.225365 -1.130869 16 1 0 3.367175 1.102356 0.595913 17 1 0 3.315653 1.077778 -1.200796 18 1 0 1.370305 2.424567 -0.434856 19 1 0 -0.438373 1.328958 0.886809 20 1 0 1.533526 -1.493751 -2.517700 21 8 0 -1.256521 -2.218908 -2.115101 22 8 0 -1.091452 2.206317 -2.311439 23 1 0 1.647842 1.240900 -2.616907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388154 0.000000 3 C 2.497544 1.491864 0.000000 4 C 2.891952 2.518949 1.524340 0.000000 5 C 2.386380 2.698565 2.512860 1.485554 0.000000 6 C 1.393211 2.385783 2.893075 2.499623 1.393029 7 C 2.702401 2.141091 2.711103 3.094841 2.917069 8 C 2.893051 2.825177 3.892702 4.316337 3.759422 9 O 3.309718 3.699358 4.659493 4.656848 3.693889 10 C 3.410829 3.755496 4.299337 3.875468 2.822063 11 C 3.051060 2.895301 3.068386 2.705308 2.156890 12 H 1.100660 2.167520 3.474066 3.987486 3.390629 13 H 2.156324 1.103520 2.213671 3.512934 3.791914 14 H 2.982390 2.120930 1.126111 2.171527 3.252296 15 H 3.392465 2.154702 1.121964 2.180741 3.285796 16 H 3.471631 3.255670 2.168028 1.126201 2.121253 17 H 3.833796 3.296104 2.186922 1.119495 2.139991 18 H 3.381297 3.790269 3.509329 2.212289 1.103355 19 H 2.171205 3.389191 3.988428 3.475588 2.174042 20 H 3.378660 2.389567 2.673327 3.383296 3.645904 21 O 3.488231 3.391867 4.640408 5.317600 4.841854 22 O 4.298944 4.838515 5.294927 4.611767 3.380781 23 H 3.898967 3.599855 3.320646 2.641669 2.400392 6 7 8 9 10 6 C 0.000000 7 C 3.053115 0.000000 8 C 3.394246 1.491202 0.000000 9 O 3.301373 2.359126 1.403722 0.000000 10 C 2.905087 2.331874 2.277812 1.409728 0.000000 11 C 2.715752 1.418637 2.337147 2.362372 1.487786 12 H 2.169858 3.376732 3.093222 3.472930 3.933222 13 H 3.383538 2.537092 2.954753 4.101129 4.450743 14 H 3.473333 3.776521 4.840441 5.636291 5.334201 15 H 3.835417 2.701483 4.038872 4.961673 4.614964 16 H 2.988987 4.191234 5.347428 5.635112 4.831259 17 H 3.387897 3.266290 4.642739 4.955375 4.005550 18 H 2.156068 3.670991 4.444515 4.078646 2.937588 19 H 1.100464 3.879158 3.906676 3.460833 3.118098 20 H 3.915321 1.097300 2.242313 3.338759 3.354699 21 O 4.277815 2.503937 1.220895 2.231312 3.405862 22 O 3.501989 3.540837 3.401938 2.231862 1.220275 23 H 3.389175 2.251719 3.359576 3.346305 2.244177 11 12 13 14 15 11 C 0.000000 12 H 3.878605 0.000000 13 H 3.650269 2.492155 0.000000 14 H 4.167805 3.816084 2.596464 0.000000 15 H 3.226009 4.309705 2.503022 1.801472 0.000000 16 H 3.778018 4.500119 4.214165 2.256527 2.899950 17 H 2.690773 4.932251 4.184259 2.909988 2.304677 18 H 2.556348 4.295545 4.874764 4.216702 4.172675 19 H 3.400390 2.512161 4.297671 4.501892 4.933528 20 H 2.258410 4.047865 2.461224 3.664821 2.237624 21 O 3.545721 3.346145 3.134355 5.454806 4.736619 22 O 2.502673 4.756125 5.601581 6.288757 5.673017 23 H 1.093570 4.830367 4.390458 4.392084 3.304345 16 17 18 19 20 16 H 0.000000 17 H 1.797615 0.000000 18 H 2.607339 2.486943 0.000000 19 H 3.823371 4.302778 2.493687 0.000000 20 H 4.449340 3.394551 4.440506 4.842185 0.000000 21 O 6.305470 5.710418 5.593326 4.718918 2.910722 22 O 5.436062 4.682916 3.103134 3.380098 4.541317 23 H 3.646575 2.193985 2.497887 4.078734 2.738836 21 22 23 21 O 0.000000 22 O 4.432653 0.000000 23 H 4.545042 2.920457 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857261 -0.721363 -1.431301 2 6 0 -1.295489 -1.357642 -0.278012 3 6 0 -2.389156 -0.758550 0.540915 4 6 0 -2.394388 0.765567 0.515405 5 6 0 -1.306844 1.340613 -0.317326 6 6 0 -0.857327 0.671670 -1.453540 7 6 0 0.278710 -0.709982 1.020721 8 6 0 1.473636 -1.129030 0.233171 9 8 0 2.139769 0.014369 -0.235167 10 6 0 1.452440 1.148664 0.242627 11 6 0 0.262801 0.708566 1.020174 12 1 0 -0.376780 -1.292671 -2.240127 13 1 0 -1.141622 -2.444709 -0.166805 14 1 0 -3.365642 -1.137493 0.127388 15 1 0 -2.327154 -1.125505 1.599359 16 1 0 -3.376376 1.118730 0.091962 17 1 0 -2.332238 1.178720 1.554015 18 1 0 -1.146932 2.429515 -0.239151 19 1 0 -0.379228 1.219176 -2.279784 20 1 0 -0.112739 -1.378067 1.798214 21 8 0 1.981152 -2.203375 -0.047535 22 8 0 1.943403 2.229113 -0.041375 23 1 0 -0.158616 1.360374 1.790531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583036 0.8584684 0.6523951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8157054595 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.012262 0.001872 0.008243 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511260192444E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006834545 0.003211809 0.004858579 2 6 0.005932277 -0.006621756 -0.007833784 3 6 0.000123360 0.000563714 0.000658694 4 6 0.001962980 -0.002253439 0.002600071 5 6 -0.002994599 0.005100940 -0.004795840 6 6 -0.001486761 -0.000593363 0.002572453 7 6 0.001577110 0.003119909 0.002586108 8 6 0.002423886 -0.001113941 -0.001829001 9 8 -0.002181451 0.002382608 -0.000354833 10 6 -0.000254528 -0.000411282 -0.000179440 11 6 -0.000687304 -0.005942162 0.002443468 12 1 -0.000326139 -0.000030702 0.000148145 13 1 0.000883109 -0.000064448 0.000180205 14 1 0.000136898 0.000140999 -0.000166019 15 1 -0.000130840 0.000034215 -0.000062882 16 1 -0.000050110 0.000274625 0.000171573 17 1 0.001714318 -0.000652575 -0.001522913 18 1 0.001114902 0.000059300 -0.000233129 19 1 -0.000061218 0.000058898 -0.000267092 20 1 -0.000797208 0.003768206 0.000149961 21 8 0.000155417 -0.000387801 0.001064524 22 8 -0.000081171 0.001104890 0.000437650 23 1 -0.000138382 -0.001748644 -0.000626500 ------------------------------------------------------------------- Cartesian Forces: Max 0.007833784 RMS 0.002455030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009059692 RMS 0.001006786 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 24 25 26 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 --- -0.04267 -0.00027 0.00296 0.00587 0.00660 Eigenvalues --- 0.00810 0.01053 0.01139 0.01494 0.01598 Eigenvalues --- 0.01861 0.01963 0.02027 0.02130 0.02277 Eigenvalues --- 0.02508 0.02742 0.02911 0.03262 0.03312 Eigenvalues --- 0.03354 0.03395 0.03638 0.03778 0.04015 Eigenvalues --- 0.04156 0.04360 0.05110 0.05333 0.06817 Eigenvalues --- 0.07384 0.07937 0.09229 0.09895 0.09953 Eigenvalues --- 0.10830 0.13145 0.13828 0.15457 0.19733 Eigenvalues --- 0.23891 0.25099 0.25386 0.27840 0.28954 Eigenvalues --- 0.31138 0.31472 0.32265 0.32638 0.33094 Eigenvalues --- 0.33620 0.35364 0.35618 0.36101 0.36193 Eigenvalues --- 0.37387 0.38376 0.41543 0.43534 0.52217 Eigenvalues --- 0.63660 1.16272 1.172501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D88 A57 1 0.47023 0.40723 0.21308 -0.18494 0.16882 D97 D89 D96 A39 D100 1 0.16868 -0.15494 0.15420 -0.14462 -0.13952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05612 -0.06236 -0.00302 -0.04267 2 R2 -0.02806 0.06134 0.00023 -0.00027 3 R3 -0.00345 0.00248 0.00050 0.00296 4 R4 0.01891 -0.01844 0.00002 0.00587 5 R5 -0.34682 0.47023 0.00019 0.00660 6 R6 0.00718 -0.00331 -0.00050 0.00810 7 R7 -0.03797 0.13589 -0.00043 0.01053 8 R8 -0.01354 -0.00741 -0.00005 0.01139 9 R9 -0.00336 0.00211 -0.00060 0.01494 10 R10 -0.00134 -0.00154 0.00017 0.01598 11 R11 0.00441 -0.00159 -0.00006 0.01861 12 R12 -0.00340 0.00447 -0.00025 0.01963 13 R13 -0.00856 0.01005 0.00029 0.02027 14 R14 0.05066 -0.08252 -0.00052 0.02130 15 R15 -0.36074 0.40723 -0.00002 0.02277 16 R16 0.00728 -0.00813 -0.00060 0.02508 17 R17 -0.03745 0.21308 0.00036 0.02742 18 R18 -0.00335 0.00309 -0.00013 0.02911 19 R19 0.01429 0.00518 -0.00043 0.03262 20 R20 0.09388 -0.05542 -0.00105 0.03312 21 R21 0.01108 -0.02966 0.00039 0.03354 22 R22 -0.01152 -0.02106 0.00059 0.03395 23 R23 -0.00056 -0.00050 -0.00072 0.03638 24 R24 -0.01595 -0.00010 -0.00042 0.03778 25 R25 0.01371 0.01215 -0.00080 0.04015 26 R26 -0.00025 -0.00231 0.00150 0.04156 27 R27 0.01918 -0.06362 -0.00003 0.04360 28 R28 0.20517 0.05301 0.00065 0.05110 29 A1 -0.01410 0.01661 -0.00202 0.05333 30 A2 -0.00497 0.01056 -0.00087 0.06817 31 A3 0.02580 -0.02790 -0.00170 0.07384 32 A4 -0.03846 0.03936 -0.00021 0.07937 33 A5 0.02582 -0.04885 0.00137 0.09229 34 A6 -0.01481 0.01991 -0.00017 0.09895 35 A7 0.03572 -0.07648 -0.00074 0.09953 36 A8 0.06696 -0.04236 -0.00059 0.10830 37 A9 -0.00637 -0.00701 0.00031 0.13145 38 A10 0.05596 -0.01564 -0.00005 0.13828 39 A11 0.05740 -0.03963 0.00079 0.15457 40 A12 0.05532 -0.04104 -0.00291 0.19733 41 A13 -0.01174 0.01035 -0.00152 0.23891 42 A14 0.00747 -0.00740 0.00288 0.25099 43 A15 -0.00559 -0.00206 0.00093 0.25386 44 A16 0.00244 -0.02098 0.00294 0.27840 45 A17 0.00304 0.01571 -0.00180 0.28954 46 A18 0.00566 0.00299 -0.00048 0.31138 47 A19 -0.00509 0.00740 0.00001 0.31472 48 A20 0.00454 -0.00847 0.00097 0.32265 49 A21 0.00909 0.03073 0.00229 0.32638 50 A22 0.00289 -0.00568 -0.00231 0.33094 51 A23 -0.01695 -0.01513 -0.00410 0.33620 52 A24 0.00634 -0.01098 -0.00045 0.35364 53 A25 -0.03488 0.04212 -0.00187 0.35618 54 A26 0.07106 -0.04051 0.00004 0.36101 55 A27 -0.01120 -0.00800 -0.00279 0.36193 56 A28 0.06143 -0.02222 0.00128 0.37387 57 A29 0.02923 -0.02248 0.00449 0.38376 58 A30 -0.01307 0.01032 -0.00378 0.41543 59 A31 0.04017 -0.06380 0.00797 0.43534 60 A32 0.05263 -0.05199 -0.00119 0.52217 61 A33 0.04569 -0.03101 0.00214 0.63660 62 A34 -0.01602 -0.00051 0.00041 1.16272 63 A35 0.02610 -0.02057 0.00092 1.17250 64 A36 -0.00379 0.01960 0.000001000.00000 65 A37 -0.00625 0.01049 0.000001000.00000 66 A38 0.00978 -0.03335 0.000001000.00000 67 A39 0.14276 -0.14462 0.000001000.00000 68 A40 -0.02590 0.01606 0.000001000.00000 69 A41 0.01920 0.00158 0.000001000.00000 70 A42 -0.07231 0.07371 0.000001000.00000 71 A43 0.02149 0.00160 0.000001000.00000 72 A44 -0.01264 -0.00394 0.000001000.00000 73 A45 -0.00894 0.00308 0.000001000.00000 74 A46 0.00425 -0.01583 0.000001000.00000 75 A47 0.01801 0.01061 0.000001000.00000 76 A48 -0.00564 -0.00668 0.000001000.00000 77 A49 -0.01253 -0.00406 0.000001000.00000 78 A50 0.00808 -0.01229 0.000001000.00000 79 A51 -0.01211 -0.00364 0.000001000.00000 80 A52 0.14827 -0.06545 0.000001000.00000 81 A53 -0.01769 -0.01294 0.000001000.00000 82 A54 -0.07349 0.05611 0.000001000.00000 83 A55 0.01350 0.00026 0.000001000.00000 84 A56 -0.03219 0.03831 0.000001000.00000 85 A57 -0.15109 0.16882 0.000001000.00000 86 A58 -0.15863 0.10585 0.000001000.00000 87 A59 -0.02230 -0.03919 0.000001000.00000 88 A60 -0.12393 0.06583 0.000001000.00000 89 D1 0.11193 -0.11401 0.000001000.00000 90 D2 0.02614 -0.04333 0.000001000.00000 91 D3 -0.05335 0.02789 0.000001000.00000 92 D4 0.03653 -0.06589 0.000001000.00000 93 D5 0.16023 -0.12162 0.000001000.00000 94 D6 0.07444 -0.05093 0.000001000.00000 95 D7 -0.00505 0.02029 0.000001000.00000 96 D8 0.08483 -0.07349 0.000001000.00000 97 D9 -0.00112 -0.00229 0.000001000.00000 98 D10 0.04358 -0.01110 0.000001000.00000 99 D11 -0.04629 0.00152 0.000001000.00000 100 D12 -0.00158 -0.00729 0.000001000.00000 101 D13 -0.10717 0.12693 0.000001000.00000 102 D14 -0.10626 0.10201 0.000001000.00000 103 D15 -0.09829 0.10034 0.000001000.00000 104 D16 -0.04378 0.05172 0.000001000.00000 105 D17 -0.04286 0.02679 0.000001000.00000 106 D18 -0.03490 0.02512 0.000001000.00000 107 D19 0.05470 -0.01635 0.000001000.00000 108 D20 0.05561 -0.04127 0.000001000.00000 109 D21 0.06358 -0.04295 0.000001000.00000 110 D22 -0.03985 0.03716 0.000001000.00000 111 D23 -0.03894 0.01223 0.000001000.00000 112 D24 -0.03098 0.01056 0.000001000.00000 113 D25 0.02436 0.02647 0.000001000.00000 114 D26 -0.00336 0.03756 0.000001000.00000 115 D27 -0.02405 0.05368 0.000001000.00000 116 D28 0.04509 0.00385 0.000001000.00000 117 D29 0.01737 0.01494 0.000001000.00000 118 D30 -0.00332 0.03107 0.000001000.00000 119 D31 0.02893 0.02591 0.000001000.00000 120 D32 0.00121 0.03700 0.000001000.00000 121 D33 -0.01948 0.05313 0.000001000.00000 122 D34 -0.02574 0.05763 0.000001000.00000 123 D35 -0.03061 0.04376 0.000001000.00000 124 D36 0.00182 0.03830 0.000001000.00000 125 D37 -0.00106 -0.02625 0.000001000.00000 126 D38 0.00247 -0.03452 0.000001000.00000 127 D39 0.01802 -0.03534 0.000001000.00000 128 D40 -0.00464 -0.00905 0.000001000.00000 129 D41 -0.00112 -0.01733 0.000001000.00000 130 D42 0.01443 -0.01815 0.000001000.00000 131 D43 -0.01462 -0.00941 0.000001000.00000 132 D44 -0.01109 -0.01769 0.000001000.00000 133 D45 0.00445 -0.01851 0.000001000.00000 134 D46 0.11098 -0.07783 0.000001000.00000 135 D47 0.03953 -0.03449 0.000001000.00000 136 D48 -0.05545 0.04702 0.000001000.00000 137 D49 0.03365 0.00130 0.000001000.00000 138 D50 0.10647 -0.06793 0.000001000.00000 139 D51 0.03503 -0.02459 0.000001000.00000 140 D52 -0.05995 0.05692 0.000001000.00000 141 D53 0.02915 0.01120 0.000001000.00000 142 D54 0.10629 -0.04385 0.000001000.00000 143 D55 0.03485 -0.00050 0.000001000.00000 144 D56 -0.06014 0.08100 0.000001000.00000 145 D57 0.02896 0.03528 0.000001000.00000 146 D58 -0.00712 -0.04680 0.000001000.00000 147 D59 0.00516 -0.06722 0.000001000.00000 148 D60 0.00686 -0.04694 0.000001000.00000 149 D61 -0.11309 0.10209 0.000001000.00000 150 D62 -0.16072 0.11469 0.000001000.00000 151 D63 -0.01894 0.04992 0.000001000.00000 152 D64 -0.06657 0.06252 0.000001000.00000 153 D65 0.05697 -0.02190 0.000001000.00000 154 D66 0.00934 -0.00930 0.000001000.00000 155 D67 -0.02431 0.05749 0.000001000.00000 156 D68 -0.07194 0.07009 0.000001000.00000 157 D69 -0.02206 0.03871 0.000001000.00000 158 D70 -0.04382 0.01930 0.000001000.00000 159 D71 -0.00281 0.00680 0.000001000.00000 160 D72 -0.00531 0.00740 0.000001000.00000 161 D73 -0.02708 -0.01201 0.000001000.00000 162 D74 0.01394 -0.02451 0.000001000.00000 163 D75 -0.01133 0.01449 0.000001000.00000 164 D76 -0.03310 -0.00493 0.000001000.00000 165 D77 0.00792 -0.01742 0.000001000.00000 166 D78 0.02565 -0.00549 0.000001000.00000 167 D79 -0.00501 -0.02629 0.000001000.00000 168 D80 0.01428 -0.02521 0.000001000.00000 169 D81 -0.01638 -0.04601 0.000001000.00000 170 D82 -0.01129 -0.00120 0.000001000.00000 171 D83 -0.04195 -0.02201 0.000001000.00000 172 D84 -0.00299 -0.02212 0.000001000.00000 173 D85 -0.00684 0.00788 0.000001000.00000 174 D86 -0.00286 0.00498 0.000001000.00000 175 D87 -0.00671 0.03497 0.000001000.00000 176 D88 0.16500 -0.18494 0.000001000.00000 177 D89 0.16115 -0.15494 0.000001000.00000 178 D90 0.00190 -0.03305 0.000001000.00000 179 D91 0.01963 -0.01857 0.000001000.00000 180 D92 0.17177 -0.10380 0.000001000.00000 181 D93 -0.01186 -0.02831 0.000001000.00000 182 D94 0.00588 -0.01383 0.000001000.00000 183 D95 0.15802 -0.09906 0.000001000.00000 184 D96 -0.16362 0.15420 0.000001000.00000 185 D97 -0.14589 0.16868 0.000001000.00000 186 D98 0.00625 0.08345 0.000001000.00000 187 D99 -0.07590 0.07005 0.000001000.00000 188 D100 0.10811 -0.13952 0.000001000.00000 189 D101 -0.00125 0.00630 0.000001000.00000 190 D102 0.00202 -0.01738 0.000001000.00000 191 D103 0.00479 -0.01524 0.000001000.00000 192 D104 -0.00439 -0.02300 0.000001000.00000 193 D105 -0.00548 0.03725 0.000001000.00000 194 D106 -0.00687 0.01848 0.000001000.00000 195 D107 -0.17555 0.11629 0.000001000.00000 196 D108 0.00599 0.04708 0.000001000.00000 197 D109 0.00460 0.02831 0.000001000.00000 198 D110 -0.16407 0.12611 0.000001000.00000 199 D111 -0.10860 0.05264 0.000001000.00000 200 D112 -0.16947 0.02957 0.000001000.00000 201 D113 0.07382 -0.04243 0.000001000.00000 202 D114 0.01295 -0.06550 0.000001000.00000 203 D115 0.01059 0.03612 0.000001000.00000 204 D116 0.13859 -0.00946 0.000001000.00000 RFO step: Lambda0=2.132260851D-04 Lambda=-1.03975516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06072814 RMS(Int)= 0.00221791 Iteration 2 RMS(Cart)= 0.00255719 RMS(Int)= 0.00072156 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00072155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 0.00906 0.00000 0.03645 0.03718 2.66041 R2 2.63279 0.00115 0.00000 0.01575 0.01633 2.64912 R3 2.07995 0.00033 0.00000 -0.00086 -0.00086 2.07909 R4 2.81921 -0.00020 0.00000 -0.01160 -0.01120 2.80801 R5 4.04608 -0.00061 0.00000 0.08137 0.08107 4.12714 R6 2.08535 -0.00004 0.00000 -0.00384 -0.00384 2.08151 R7 4.51563 -0.00127 0.00000 0.01458 0.01547 4.53110 R8 2.88059 -0.00119 0.00000 -0.01417 -0.01495 2.86564 R9 2.12804 -0.00011 0.00000 0.00141 0.00141 2.12945 R10 2.12021 -0.00002 0.00000 -0.00028 -0.00028 2.11992 R11 2.80729 0.00323 0.00000 0.02130 0.02044 2.82773 R12 2.12821 0.00020 0.00000 0.00119 0.00119 2.12941 R13 2.11554 0.00151 0.00000 0.00829 0.00853 2.12407 R14 2.63244 0.00374 0.00000 0.00129 0.00109 2.63354 R15 4.07593 -0.00073 0.00000 0.06373 0.06234 4.13828 R16 2.08504 0.00004 0.00000 -0.00293 -0.00293 2.08211 R17 4.53608 -0.00026 0.00000 0.05468 0.05428 4.59036 R18 2.07958 -0.00002 0.00000 -0.00044 -0.00044 2.07913 R19 2.81796 -0.00061 0.00000 -0.00487 -0.00504 2.81292 R20 2.68084 -0.00466 0.00000 -0.02303 -0.02325 2.65758 R21 2.07360 -0.00154 0.00000 -0.04504 -0.04436 2.02923 R22 2.65265 0.00284 0.00000 0.00905 0.00942 2.66207 R23 2.30716 0.00026 0.00000 -0.00118 -0.00118 2.30597 R24 2.66400 -0.00024 0.00000 -0.00459 -0.00419 2.65981 R25 2.81151 0.00075 0.00000 0.00422 0.00411 2.81562 R26 2.30599 0.00099 0.00000 0.00030 0.00030 2.30629 R27 2.06655 -0.00005 0.00000 -0.00485 -0.00400 2.06255 R28 4.14603 0.00060 0.00000 0.10242 0.10268 4.24871 A1 2.06184 -0.00168 0.00000 -0.00162 -0.00196 2.05989 A2 2.10647 0.00100 0.00000 -0.00077 -0.00076 2.10570 A3 2.10283 0.00061 0.00000 0.00119 0.00139 2.10421 A4 2.09835 0.00025 0.00000 -0.00316 -0.00332 2.09503 A5 1.70438 -0.00067 0.00000 -0.02377 -0.02318 1.68120 A6 2.08430 0.00027 0.00000 0.00741 0.00774 2.09205 A7 2.17673 -0.00088 0.00000 -0.03006 -0.03190 2.14483 A8 1.65545 0.00011 0.00000 0.01607 0.01489 1.67034 A9 2.02916 -0.00051 0.00000 -0.00424 -0.00432 2.02484 A10 1.45991 -0.00003 0.00000 -0.01684 -0.01630 1.44361 A11 1.70554 0.00055 0.00000 0.00836 0.00875 1.71429 A12 1.40504 0.00070 0.00000 0.04735 0.04790 1.45295 A13 1.97669 0.00054 0.00000 0.00256 0.00086 1.97755 A14 1.87441 -0.00003 0.00000 -0.00420 -0.00384 1.87057 A15 1.92410 -0.00019 0.00000 -0.00088 -0.00029 1.92381 A16 1.90428 0.00037 0.00000 -0.00988 -0.00906 1.89522 A17 1.92090 -0.00077 0.00000 0.00900 0.00922 1.93012 A18 1.85906 0.00009 0.00000 0.00291 0.00265 1.86171 A19 1.97567 0.00053 0.00000 0.00803 0.00640 1.98207 A20 1.89951 0.00061 0.00000 -0.00331 -0.00254 1.89697 A21 1.93187 -0.00134 0.00000 0.01733 0.01786 1.94974 A22 1.88198 -0.00018 0.00000 -0.00332 -0.00294 1.87903 A23 1.91405 0.00016 0.00000 -0.01324 -0.01316 1.90089 A24 1.85616 0.00024 0.00000 -0.00690 -0.00707 1.84909 A25 2.10315 0.00006 0.00000 0.01965 0.01999 2.12314 A26 1.64258 -0.00035 0.00000 0.00841 0.00771 1.65030 A27 2.03578 -0.00024 0.00000 -0.01896 -0.01869 2.01709 A28 1.43148 -0.00041 0.00000 0.03860 0.03802 1.46951 A29 1.70140 -0.00003 0.00000 -0.02953 -0.02905 1.67235 A30 2.07709 0.00017 0.00000 0.01761 0.01590 2.09299 A31 2.17224 0.00000 0.00000 -0.04087 -0.04183 2.13041 A32 1.71105 0.00040 0.00000 -0.02616 -0.02613 1.68491 A33 1.43067 0.00033 0.00000 -0.05295 -0.05204 1.37863 A34 2.05685 -0.00022 0.00000 -0.00558 -0.00694 2.04991 A35 2.10531 0.00018 0.00000 0.00133 0.00161 2.10692 A36 2.11026 -0.00004 0.00000 0.00087 0.00159 2.11184 A37 1.75565 -0.00032 0.00000 -0.01583 -0.01449 1.74115 A38 1.86920 0.00102 0.00000 0.01842 0.01736 1.88656 A39 1.55413 -0.00002 0.00000 -0.02029 -0.02037 1.53376 A40 1.86479 0.00022 0.00000 0.00197 0.00114 1.86593 A41 2.08171 0.00047 0.00000 0.03664 0.03698 2.11869 A42 2.22066 -0.00104 0.00000 -0.02800 -0.02747 2.19319 A43 1.90453 0.00026 0.00000 0.00279 0.00207 1.90660 A44 2.34873 -0.00050 0.00000 -0.00119 -0.00085 2.34788 A45 2.02951 0.00024 0.00000 -0.00150 -0.00113 2.02839 A46 1.88699 -0.00162 0.00000 -0.00996 -0.01011 1.87688 A47 1.90601 -0.00020 0.00000 0.00277 0.00214 1.90815 A48 2.02348 0.00055 0.00000 0.00172 0.00195 2.02543 A49 2.35358 -0.00035 0.00000 -0.00421 -0.00398 2.34960 A50 1.87698 0.00100 0.00000 -0.01809 -0.01980 1.85718 A51 1.74278 -0.00101 0.00000 0.00351 0.00456 1.74734 A52 1.55252 0.00022 0.00000 0.00004 0.00023 1.55275 A53 1.86191 0.00133 0.00000 0.00256 0.00212 1.86403 A54 2.21436 -0.00156 0.00000 -0.00230 -0.00148 2.21288 A55 2.09437 0.00005 0.00000 0.00752 0.00722 2.10159 A56 1.75745 -0.00073 0.00000 0.03146 0.02997 1.78742 A57 1.11044 0.00026 0.00000 0.03336 0.03339 1.14382 A58 1.11613 -0.00024 0.00000 0.00732 0.00679 1.12292 A59 0.96520 0.00107 0.00000 -0.01635 -0.01621 0.94898 A60 1.83019 0.00056 0.00000 -0.05393 -0.05573 1.77446 D1 0.59693 0.00036 0.00000 -0.00378 -0.00344 0.59349 D2 -1.15184 0.00058 0.00000 -0.00737 -0.00604 -1.15788 D3 -2.95616 0.00027 0.00000 -0.00471 -0.00415 -2.96031 D4 -1.22436 0.00086 0.00000 0.04669 0.04629 -1.17807 D5 -2.71003 -0.00005 0.00000 -0.01183 -0.01217 -2.72220 D6 1.82438 0.00017 0.00000 -0.01542 -0.01477 1.80962 D7 0.02007 -0.00015 0.00000 -0.01276 -0.01288 0.00719 D8 1.75187 0.00045 0.00000 0.03864 0.03756 1.78943 D9 -0.00742 0.00017 0.00000 0.01564 0.01473 0.00731 D10 2.97847 -0.00033 0.00000 -0.00860 -0.00996 2.96850 D11 -2.98400 0.00054 0.00000 0.02387 0.02366 -2.96034 D12 0.00188 0.00004 0.00000 -0.00037 -0.00103 0.00085 D13 -0.56636 -0.00051 0.00000 -0.05683 -0.05689 -0.62325 D14 1.53731 0.00026 0.00000 -0.07048 -0.07028 1.46703 D15 -2.72719 0.00025 0.00000 -0.06983 -0.06943 -2.79662 D16 1.21002 -0.00118 0.00000 -0.07559 -0.07574 1.13428 D17 -2.96950 -0.00040 0.00000 -0.08924 -0.08913 -3.05863 D18 -0.95081 -0.00042 0.00000 -0.08860 -0.08828 -1.03909 D19 2.97423 -0.00059 0.00000 -0.05857 -0.05894 2.91528 D20 -1.20529 0.00019 0.00000 -0.07222 -0.07234 -1.27763 D21 0.81340 0.00017 0.00000 -0.07158 -0.07148 0.74191 D22 1.64586 -0.00150 0.00000 -0.10452 -0.10582 1.54004 D23 -2.53365 -0.00073 0.00000 -0.11817 -0.11921 -2.65287 D24 -0.51497 -0.00074 0.00000 -0.11753 -0.11836 -0.63333 D25 -0.92358 0.00008 0.00000 -0.05945 -0.05952 -0.98309 D26 1.02187 0.00053 0.00000 -0.05777 -0.05871 0.96316 D27 -3.01152 -0.00036 0.00000 -0.09131 -0.09219 -3.10371 D28 -3.04260 -0.00008 0.00000 -0.05526 -0.05486 -3.09745 D29 -1.09715 0.00037 0.00000 -0.05358 -0.05405 -1.15120 D30 1.15265 -0.00052 0.00000 -0.08712 -0.08753 1.06512 D31 1.19220 0.00033 0.00000 -0.05548 -0.05503 1.13718 D32 3.13765 0.00078 0.00000 -0.05379 -0.05422 3.08342 D33 -0.89574 -0.00011 0.00000 -0.08733 -0.08770 -0.98344 D34 0.15704 -0.00052 0.00000 -0.11332 -0.11219 0.04485 D35 -1.98311 -0.00054 0.00000 -0.08734 -0.08764 -2.07075 D36 2.23995 0.00013 0.00000 -0.07695 -0.07676 2.16319 D37 -0.00248 -0.00004 0.00000 0.09900 0.09884 0.09635 D38 2.08976 0.00049 0.00000 0.09766 0.09745 2.18721 D39 -2.15952 0.00039 0.00000 0.09722 0.09757 -2.06195 D40 -2.08912 -0.00061 0.00000 0.10948 0.10933 -1.97979 D41 0.00312 -0.00007 0.00000 0.10814 0.10795 0.11107 D42 2.03703 -0.00018 0.00000 0.10769 0.10806 2.14509 D43 2.16010 -0.00049 0.00000 0.10658 0.10620 2.26630 D44 -2.03084 0.00005 0.00000 0.10524 0.10482 -1.92603 D45 0.00307 -0.00006 0.00000 0.10480 0.10493 0.10800 D46 0.56818 0.00097 0.00000 -0.08855 -0.08846 0.47972 D47 -1.19775 0.00121 0.00000 -0.06272 -0.06271 -1.26046 D48 -2.96264 0.00099 0.00000 -0.03427 -0.03413 -2.99677 D49 -1.62200 0.00122 0.00000 -0.06899 -0.06849 -1.69049 D50 -1.53406 0.00000 0.00000 -0.08714 -0.08724 -1.62130 D51 2.98319 0.00024 0.00000 -0.06131 -0.06149 2.92170 D52 1.21831 0.00001 0.00000 -0.03286 -0.03291 1.18540 D53 2.55894 0.00024 0.00000 -0.06758 -0.06727 2.49167 D54 2.73497 -0.00027 0.00000 -0.07019 -0.07055 2.66442 D55 0.96904 -0.00003 0.00000 -0.04435 -0.04480 0.92424 D56 -0.79585 -0.00025 0.00000 -0.01590 -0.01622 -0.81207 D57 0.54479 -0.00003 0.00000 -0.05062 -0.05058 0.49421 D58 1.58387 0.00015 0.00000 0.07214 0.07033 1.65421 D59 -0.60824 0.00031 0.00000 0.05907 0.05899 -0.54925 D60 -2.63876 0.00031 0.00000 0.07340 0.07265 -2.56611 D61 -0.58994 -0.00022 0.00000 0.03544 0.03575 -0.55419 D62 2.70783 0.00027 0.00000 0.05971 0.06051 2.76834 D63 1.14291 -0.00064 0.00000 0.03163 0.03093 1.17384 D64 -1.84252 -0.00016 0.00000 0.05590 0.05570 -1.78682 D65 2.94994 -0.00015 0.00000 -0.01214 -0.01343 2.93652 D66 -0.03548 0.00034 0.00000 0.01213 0.01134 -0.02414 D67 1.19121 -0.00075 0.00000 0.07611 0.07387 1.26508 D68 -1.79422 -0.00027 0.00000 0.10038 0.09864 -1.69558 D69 1.13589 -0.00117 0.00000 -0.07416 -0.07395 1.06194 D70 3.07543 0.00018 0.00000 -0.07552 -0.07591 2.99952 D71 -1.10830 0.00019 0.00000 -0.06757 -0.06812 -1.17643 D72 -0.98490 -0.00116 0.00000 -0.09104 -0.09106 -1.07596 D73 0.95463 0.00019 0.00000 -0.09240 -0.09301 0.86162 D74 3.05409 0.00020 0.00000 -0.08445 -0.08523 2.96886 D75 -3.09379 -0.00143 0.00000 -0.09594 -0.09553 3.09386 D76 -1.15426 -0.00008 0.00000 -0.09729 -0.09748 -1.25174 D77 0.94520 -0.00006 0.00000 -0.08935 -0.08970 0.85550 D78 2.01867 0.00002 0.00000 -0.05760 -0.05828 1.96039 D79 -0.30770 0.00009 0.00000 0.02805 0.02808 -0.27962 D80 -0.10529 0.00024 0.00000 -0.09917 -0.09788 -0.20317 D81 -2.43166 0.00031 0.00000 -0.01352 -0.01152 -2.44318 D82 -2.19642 -0.00021 0.00000 -0.07389 -0.07561 -2.27202 D83 1.76039 -0.00014 0.00000 0.01176 0.01076 1.77115 D84 1.93718 0.00072 0.00000 -0.05246 -0.05325 1.88394 D85 -1.23762 0.00102 0.00000 -0.04873 -0.04920 -1.28682 D86 -0.01167 -0.00034 0.00000 -0.06689 -0.06677 -0.07843 D87 3.09672 -0.00004 0.00000 -0.06316 -0.06272 3.03400 D88 -2.68972 0.00062 0.00000 -0.07674 -0.07774 -2.76746 D89 0.41866 0.00092 0.00000 -0.07300 -0.07369 0.34497 D90 -0.02022 -0.00021 0.00000 0.07605 0.07567 0.05545 D91 -1.87698 -0.00004 0.00000 0.07836 0.07767 -1.79931 D92 1.76539 0.00016 0.00000 0.05985 0.05887 1.82426 D93 1.84904 -0.00006 0.00000 0.06664 0.06698 1.91602 D94 -0.00773 0.00012 0.00000 0.06896 0.06899 0.06126 D95 -2.64854 0.00031 0.00000 0.05045 0.05018 -2.59836 D96 -1.80449 -0.00054 0.00000 0.10121 0.10159 -1.70291 D97 2.62193 -0.00037 0.00000 0.10352 0.10359 2.72551 D98 -0.01888 -0.00018 0.00000 0.08501 0.08478 0.06590 D99 -1.77358 0.00033 0.00000 0.02616 0.02573 -1.74785 D100 1.93547 0.00101 0.00000 -0.00034 -0.00081 1.93466 D101 0.02720 0.00041 0.00000 0.03538 0.03476 0.06196 D102 -3.08801 0.00019 0.00000 0.03243 0.03155 -3.05645 D103 -0.03214 -0.00031 0.00000 0.00820 0.00860 -0.02354 D104 3.09547 -0.00038 0.00000 0.02520 0.02586 3.12133 D105 -1.92663 -0.00094 0.00000 -0.03236 -0.03116 -1.95780 D106 0.02470 0.00015 0.00000 -0.04988 -0.05027 -0.02558 D107 2.70681 -0.00061 0.00000 -0.03615 -0.03578 2.67103 D108 1.23271 -0.00086 0.00000 -0.05403 -0.05304 1.17966 D109 -3.09915 0.00024 0.00000 -0.07155 -0.07215 3.11188 D110 -0.41704 -0.00053 0.00000 -0.05781 -0.05766 -0.47470 D111 -1.94244 -0.00102 0.00000 0.02374 0.02548 -1.91696 D112 -1.27479 -0.00028 0.00000 0.06714 0.06667 -1.20812 D113 1.75900 -0.00103 0.00000 0.00478 0.00611 1.76511 D114 2.42665 -0.00029 0.00000 0.04818 0.04731 2.47396 D115 0.41703 -0.00002 0.00000 -0.03245 -0.03340 0.38363 D116 -0.32606 -0.00010 0.00000 -0.09672 -0.09682 -0.42287 Item Value Threshold Converged? Maximum Force 0.009060 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.313432 0.001800 NO RMS Displacement 0.060519 0.001200 NO Predicted change in Energy=-6.279466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349720 -0.625376 0.532956 2 6 0 1.355625 -1.356298 -0.127266 3 6 0 2.743331 -0.828018 -0.183837 4 6 0 2.805785 0.681629 -0.312770 5 6 0 1.467503 1.345350 -0.225570 6 6 0 0.412907 0.774203 0.484190 7 6 0 0.808054 -0.745150 -2.151241 8 6 0 -0.614741 -1.182195 -2.170590 9 8 0 -1.449334 -0.048333 -2.123045 10 6 0 -0.621435 1.089416 -2.157544 11 6 0 0.804884 0.660427 -2.197218 12 1 0 -0.543416 -1.131608 0.928543 13 1 0 1.247409 -2.444791 -0.256696 14 1 0 3.252954 -1.127988 0.775388 15 1 0 3.311550 -1.318955 -1.017249 16 1 0 3.444479 1.089130 0.521358 17 1 0 3.307305 0.996981 -1.267980 18 1 0 1.455021 2.422661 -0.456268 19 1 0 -0.427987 1.387516 0.840910 20 1 0 1.593656 -1.381568 -2.513041 21 8 0 -1.177015 -2.262839 -2.242088 22 8 0 -1.192189 2.168099 -2.145577 23 1 0 1.562125 1.301229 -2.652440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407830 0.000000 3 C 2.506836 1.485937 0.000000 4 C 2.907880 2.508092 1.516430 0.000000 5 C 2.389259 2.705750 2.520518 1.496372 0.000000 6 C 1.401852 2.408657 2.905899 2.523803 1.393607 7 C 2.725679 2.183989 2.760950 3.067019 2.917752 8 C 2.923934 2.843910 3.917816 4.315708 3.808849 9 O 3.259434 3.682621 4.684749 4.681450 3.748427 10 C 3.335032 3.743302 4.346691 3.913479 2.856867 11 C 3.051935 2.941971 3.166504 2.748672 2.189881 12 H 1.100206 2.184394 3.483140 4.005725 3.392801 13 H 2.177078 1.101490 2.203870 3.493735 3.796654 14 H 2.956376 2.113473 1.126858 2.158416 3.210475 15 H 3.414179 2.149210 1.121814 2.180465 3.335534 16 H 3.537964 3.280875 2.159714 1.126834 2.128845 17 H 3.823966 3.263159 2.196373 1.124009 2.143094 18 H 3.389806 3.794556 3.507261 2.208246 1.101806 19 H 2.179770 3.412792 4.001994 3.505215 2.175325 20 H 3.375988 2.397753 2.655817 3.250728 3.561534 21 O 3.565540 3.421777 4.654484 5.315530 4.907021 22 O 4.165996 4.794404 5.321040 4.642475 3.381909 23 H 3.915160 3.671729 3.467412 2.721149 2.429115 6 7 8 9 10 6 C 0.000000 7 C 3.067584 0.000000 8 C 3.454187 1.488533 0.000000 9 O 3.307896 2.362657 1.408704 0.000000 10 C 2.854466 2.325750 2.271658 1.407509 0.000000 11 C 2.712294 1.406333 2.326220 2.364179 1.489963 12 H 2.178100 3.385393 3.100366 3.362493 3.803021 13 H 3.406938 2.582850 2.953768 4.061858 4.426785 14 H 3.430596 3.832657 4.862180 5.628328 5.341335 15 H 3.877855 2.807611 4.094467 5.050077 4.750673 16 H 3.048112 4.178289 5.374269 5.677683 4.869103 17 H 3.390762 3.171975 4.576675 4.944636 4.029251 18 H 2.165151 3.650552 4.496421 4.161638 2.997257 19 H 1.100229 3.876729 3.963259 3.448164 3.019438 20 H 3.876197 1.073823 2.243666 3.345056 3.337479 21 O 4.379962 2.500426 1.220269 2.234360 3.399034 22 O 3.381561 3.533840 3.399785 2.231412 1.220434 23 H 3.381849 2.237743 3.337412 3.342224 2.248937 11 12 13 14 15 11 C 0.000000 12 H 3.847035 0.000000 13 H 3.688337 2.517200 0.000000 14 H 4.245923 3.799460 2.611776 0.000000 15 H 3.404945 4.322264 2.471158 1.803732 0.000000 16 H 3.813384 4.582661 4.233329 2.239827 2.860744 17 H 2.690513 4.917688 4.136624 2.948525 2.329473 18 H 2.561065 4.306307 4.875964 4.166132 4.214391 19 H 3.358399 2.523289 4.324149 4.458854 4.976130 20 H 2.211707 4.058824 2.518219 3.692064 2.278700 21 O 3.532056 3.425497 3.138905 5.478839 4.747458 22 O 2.502807 4.556225 5.549619 6.257437 5.806577 23 H 1.091452 4.814087 4.457724 4.528797 3.549606 16 17 18 19 20 16 H 0.000000 17 H 1.796953 0.000000 18 H 2.586890 2.474348 0.000000 19 H 3.897068 4.307243 2.509963 0.000000 20 H 4.328680 3.185006 4.326858 4.796233 0.000000 21 O 6.342754 5.628893 5.663098 4.836425 2.920046 22 O 5.456684 4.731505 3.150601 3.180003 4.527261 23 H 3.696111 2.248322 2.468249 4.021378 2.686601 21 22 23 21 O 0.000000 22 O 4.432015 0.000000 23 H 4.513741 2.931658 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811323 -0.593662 -1.483708 2 6 0 -1.274271 -1.347990 -0.388878 3 6 0 -2.410833 -0.851139 0.429275 4 6 0 -2.419104 0.656532 0.591822 5 6 0 -1.362074 1.350311 -0.208481 6 6 0 -0.862362 0.804068 -1.389179 7 6 0 0.286016 -0.727651 1.007722 8 6 0 1.492020 -1.132613 0.234877 9 8 0 2.142042 0.019801 -0.248714 10 6 0 1.449606 1.138591 0.251209 11 6 0 0.288717 0.677573 1.063483 12 1 0 -0.274575 -1.079099 -2.312385 13 1 0 -1.093139 -2.433963 -0.355196 14 1 0 -3.358865 -1.161087 -0.095106 15 1 0 -2.417444 -1.355953 1.431066 16 1 0 -3.418705 1.050787 0.252536 17 1 0 -2.317481 0.959123 1.669555 18 1 0 -1.244008 2.427291 -0.008103 19 1 0 -0.367936 1.436661 -2.141426 20 1 0 -0.159049 -1.382106 1.733464 21 8 0 2.020087 -2.200441 -0.029591 22 8 0 1.900002 2.229854 -0.058225 23 1 0 -0.104196 1.300514 1.868984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589550 0.8518162 0.6490721 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2371661172 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 -0.022622 0.001822 -0.006207 Ang= -2.70 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) = -0.502017092351E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013403478 -0.008193015 -0.008965091 2 6 -0.015974530 0.007322205 0.012469519 3 6 -0.000086938 -0.000644409 -0.000843544 4 6 -0.005055989 0.007657426 0.000952920 5 6 -0.000012389 0.000120880 0.002381725 6 6 0.007710858 -0.003119367 -0.004651436 7 6 -0.008063589 0.011332913 -0.000482285 8 6 -0.000289234 -0.002263892 0.001837689 9 8 0.001360827 -0.000910907 -0.001581182 10 6 0.000064496 0.002920014 0.000860009 11 6 -0.002757606 -0.003711682 0.000002376 12 1 0.000564705 0.000158596 -0.000312649 13 1 -0.001085352 0.000019107 -0.000401144 14 1 0.000434928 -0.001018275 -0.000155599 15 1 0.000180982 0.000518577 -0.000399639 16 1 -0.000626371 0.000547101 -0.000044774 17 1 0.000056125 -0.002797706 0.000320468 18 1 -0.000017830 0.000688564 0.000943542 19 1 0.000399540 -0.000273834 0.000237112 20 1 0.009293932 -0.009059278 -0.004329476 21 8 -0.000408717 -0.000864885 0.000998348 22 8 -0.000320080 0.001201046 -0.000618717 23 1 0.001228752 0.000370822 0.001781829 ------------------------------------------------------------------- Cartesian Forces: Max 0.015974530 RMS 0.004539569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018046354 RMS 0.001809909 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 --- -0.04341 -0.00142 0.00290 0.00598 0.00702 Eigenvalues --- 0.00803 0.01049 0.01152 0.01503 0.01598 Eigenvalues --- 0.01860 0.01966 0.02024 0.02135 0.02270 Eigenvalues --- 0.02492 0.02741 0.02915 0.03280 0.03314 Eigenvalues --- 0.03384 0.03422 0.03628 0.03777 0.04028 Eigenvalues --- 0.04127 0.04345 0.05103 0.05293 0.06806 Eigenvalues --- 0.07352 0.07941 0.09228 0.09812 0.09945 Eigenvalues --- 0.10805 0.13119 0.13792 0.15438 0.19734 Eigenvalues --- 0.23893 0.24997 0.25752 0.27890 0.28950 Eigenvalues --- 0.31164 0.31445 0.32266 0.32622 0.33106 Eigenvalues --- 0.33641 0.35347 0.35619 0.36079 0.36222 Eigenvalues --- 0.37393 0.38423 0.41558 0.43928 0.52199 Eigenvalues --- 0.63616 1.16271 1.172521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D88 D97 1 0.47597 0.40598 0.21622 -0.19535 0.17346 A57 D89 D96 A39 R7 1 0.17314 -0.16493 0.16136 -0.14857 0.14068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04382 -0.06866 0.00244 -0.04341 2 R2 -0.03039 0.06162 -0.00086 -0.00142 3 R3 -0.00303 0.00254 0.00031 0.00290 4 R4 0.01803 -0.01448 -0.00045 0.00598 5 R5 -0.35278 0.47597 -0.00150 0.00702 6 R6 0.00770 -0.00340 -0.00033 0.00803 7 R7 -0.03252 0.14068 -0.00026 0.01049 8 R8 -0.00981 -0.00710 0.00094 0.01152 9 R9 -0.00350 0.00231 0.00056 0.01503 10 R10 -0.00119 -0.00169 0.00049 0.01598 11 R11 -0.00182 -0.00607 0.00017 0.01860 12 R12 -0.00349 0.00449 0.00032 0.01966 13 R13 -0.01413 0.01047 -0.00012 0.02024 14 R14 0.04723 -0.08545 -0.00186 0.02135 15 R15 -0.35893 0.40598 0.00049 0.02270 16 R16 0.00756 -0.00780 -0.00036 0.02492 17 R17 -0.04108 0.21622 0.00014 0.02741 18 R18 -0.00304 0.00315 -0.00114 0.02915 19 R19 0.01443 0.00554 0.00106 0.03280 20 R20 0.09560 -0.05433 0.00043 0.03314 21 R21 0.02092 -0.02548 -0.00118 0.03384 22 R22 -0.01456 -0.02104 -0.00237 0.03422 23 R23 -0.00024 -0.00049 0.00098 0.03628 24 R24 -0.01464 -0.00101 0.00091 0.03777 25 R25 0.01289 0.01222 -0.00325 0.04028 26 R26 -0.00031 -0.00226 0.00020 0.04127 27 R27 0.02117 -0.06488 -0.00068 0.04345 28 R28 0.17762 0.06055 0.00094 0.05103 29 A1 -0.01260 0.01702 -0.00179 0.05293 30 A2 -0.00428 0.01103 0.00101 0.06806 31 A3 0.02397 -0.02902 -0.00061 0.07352 32 A4 -0.03417 0.03585 0.00136 0.07941 33 A5 0.02853 -0.04922 -0.00168 0.09228 34 A6 -0.01653 0.02282 0.00001 0.09812 35 A7 0.03993 -0.07456 0.00166 0.09945 36 A8 0.06049 -0.04134 -0.00077 0.10805 37 A9 -0.00539 -0.00677 0.00010 0.13119 38 A10 0.05899 -0.01822 -0.00206 0.13792 39 A11 0.05202 -0.03911 0.00166 0.15438 40 A12 0.03974 -0.03867 -0.00100 0.19734 41 A13 -0.01354 0.01389 -0.00187 0.23893 42 A14 0.00920 -0.00988 -0.00497 0.24997 43 A15 -0.00496 -0.00205 0.00883 0.25752 44 A16 0.00503 -0.02263 -0.00790 0.27890 45 A17 0.00154 0.01506 -0.00229 0.28950 46 A18 0.00425 0.00373 0.00196 0.31164 47 A19 -0.00262 0.00456 0.00280 0.31445 48 A20 0.00441 -0.00771 -0.00109 0.32266 49 A21 0.00314 0.03280 -0.00088 0.32622 50 A22 0.00180 -0.00526 0.00209 0.33106 51 A23 -0.01411 -0.01408 0.00490 0.33641 52 A24 0.00835 -0.01284 0.00033 0.35347 53 A25 -0.03558 0.04188 0.00214 0.35619 54 A26 0.06691 -0.03709 0.00068 0.36079 55 A27 -0.00403 -0.01091 0.00504 0.36222 56 A28 0.05136 -0.01797 0.00150 0.37393 57 A29 0.03129 -0.02558 -0.00631 0.38423 58 A30 -0.01201 0.00808 0.00508 0.41558 59 A31 0.04486 -0.06777 -0.01676 0.43928 60 A32 0.05633 -0.05434 0.00147 0.52199 61 A33 0.05540 -0.03423 -0.00291 0.63616 62 A34 -0.01304 0.00009 0.00035 1.16271 63 A35 0.02472 -0.02184 0.00184 1.17252 64 A36 -0.00373 0.01952 0.000001000.00000 65 A37 -0.01336 0.00961 0.000001000.00000 66 A38 0.00526 -0.03177 0.000001000.00000 67 A39 0.14850 -0.14857 0.000001000.00000 68 A40 -0.02421 0.01413 0.000001000.00000 69 A41 0.01391 0.00279 0.000001000.00000 70 A42 -0.06260 0.07149 0.000001000.00000 71 A43 0.02070 0.00279 0.000001000.00000 72 A44 -0.01216 -0.00436 0.000001000.00000 73 A45 -0.00864 0.00223 0.000001000.00000 74 A46 0.00559 -0.01558 0.000001000.00000 75 A47 0.01816 0.01003 0.000001000.00000 76 A48 -0.00631 -0.00618 0.000001000.00000 77 A49 -0.01180 -0.00382 0.000001000.00000 78 A50 0.01255 -0.01240 0.000001000.00000 79 A51 -0.02064 -0.00243 0.000001000.00000 80 A52 0.14546 -0.06368 0.000001000.00000 81 A53 -0.01930 -0.01119 0.000001000.00000 82 A54 -0.06684 0.05302 0.000001000.00000 83 A55 0.01388 -0.00118 0.000001000.00000 84 A56 -0.03524 0.04172 0.000001000.00000 85 A57 -0.16001 0.17314 0.000001000.00000 86 A58 -0.15644 0.10376 0.000001000.00000 87 A59 -0.02033 -0.03925 0.000001000.00000 88 A60 -0.10270 0.05733 0.000001000.00000 89 D1 0.10571 -0.11292 0.000001000.00000 90 D2 0.02472 -0.04222 0.000001000.00000 91 D3 -0.05011 0.02855 0.000001000.00000 92 D4 0.02134 -0.06161 0.000001000.00000 93 D5 0.15385 -0.12206 0.000001000.00000 94 D6 0.07286 -0.05137 0.000001000.00000 95 D7 -0.00197 0.01941 0.000001000.00000 96 D8 0.06948 -0.07076 0.000001000.00000 97 D9 -0.00380 -0.00206 0.000001000.00000 98 D10 0.04457 -0.01365 0.000001000.00000 99 D11 -0.04895 0.00292 0.000001000.00000 100 D12 -0.00059 -0.00867 0.000001000.00000 101 D13 -0.08707 0.12003 0.000001000.00000 102 D14 -0.08278 0.09359 0.000001000.00000 103 D15 -0.07519 0.09144 0.000001000.00000 104 D16 -0.02405 0.04469 0.000001000.00000 105 D17 -0.01976 0.01825 0.000001000.00000 106 D18 -0.01216 0.01610 0.000001000.00000 107 D19 0.06519 -0.02247 0.000001000.00000 108 D20 0.06948 -0.04892 0.000001000.00000 109 D21 0.07707 -0.05106 0.000001000.00000 110 D22 -0.01201 0.02943 0.000001000.00000 111 D23 -0.00772 0.00299 0.000001000.00000 112 D24 -0.00012 0.00084 0.000001000.00000 113 D25 0.04441 0.01691 0.000001000.00000 114 D26 0.01389 0.02649 0.000001000.00000 115 D27 0.00450 0.04009 0.000001000.00000 116 D28 0.06263 -0.00287 0.000001000.00000 117 D29 0.03211 0.00671 0.000001000.00000 118 D30 0.02273 0.02031 0.000001000.00000 119 D31 0.04545 0.02028 0.000001000.00000 120 D32 0.01493 0.02986 0.000001000.00000 121 D33 0.00555 0.04346 0.000001000.00000 122 D34 0.00635 0.04554 0.000001000.00000 123 D35 -0.00183 0.03241 0.000001000.00000 124 D36 0.02365 0.02779 0.000001000.00000 125 D37 -0.02426 -0.01709 0.000001000.00000 126 D38 -0.02060 -0.02620 0.000001000.00000 127 D39 -0.00589 -0.02769 0.000001000.00000 128 D40 -0.03078 0.00200 0.000001000.00000 129 D41 -0.02712 -0.00711 0.000001000.00000 130 D42 -0.01240 -0.00859 0.000001000.00000 131 D43 -0.03976 0.00232 0.000001000.00000 132 D44 -0.03610 -0.00679 0.000001000.00000 133 D45 -0.02138 -0.00827 0.000001000.00000 134 D46 0.12687 -0.08738 0.000001000.00000 135 D47 0.05354 -0.04105 0.000001000.00000 136 D48 -0.04227 0.04006 0.000001000.00000 137 D49 0.04834 -0.00557 0.000001000.00000 138 D50 0.12173 -0.07689 0.000001000.00000 139 D51 0.04839 -0.03057 0.000001000.00000 140 D52 -0.04741 0.05055 0.000001000.00000 141 D53 0.04320 0.00492 0.000001000.00000 142 D54 0.11814 -0.05199 0.000001000.00000 143 D55 0.04481 -0.00567 0.000001000.00000 144 D56 -0.05100 0.07545 0.000001000.00000 145 D57 0.03961 0.02982 0.000001000.00000 146 D58 -0.02403 -0.03957 0.000001000.00000 147 D59 -0.01238 -0.05848 0.000001000.00000 148 D60 -0.01200 -0.03898 0.000001000.00000 149 D61 -0.11588 0.10429 0.000001000.00000 150 D62 -0.16749 0.12043 0.000001000.00000 151 D63 -0.02326 0.05212 0.000001000.00000 152 D64 -0.07487 0.06826 0.000001000.00000 153 D65 0.05924 -0.02543 0.000001000.00000 154 D66 0.00763 -0.00928 0.000001000.00000 155 D67 -0.03571 0.05848 0.000001000.00000 156 D68 -0.08732 0.07462 0.000001000.00000 157 D69 -0.00326 0.02955 0.000001000.00000 158 D70 -0.02832 0.01269 0.000001000.00000 159 D71 0.01271 -0.00126 0.000001000.00000 160 D72 0.01649 -0.00263 0.000001000.00000 161 D73 -0.00858 -0.01949 0.000001000.00000 162 D74 0.03245 -0.03344 0.000001000.00000 163 D75 0.01208 0.00431 0.000001000.00000 164 D76 -0.01299 -0.01255 0.000001000.00000 165 D77 0.02804 -0.02650 0.000001000.00000 166 D78 0.03858 -0.01292 0.000001000.00000 167 D79 -0.01277 -0.02268 0.000001000.00000 168 D80 0.03319 -0.03128 0.000001000.00000 169 D81 -0.01816 -0.04103 0.000001000.00000 170 D82 0.00844 -0.01200 0.000001000.00000 171 D83 -0.04291 -0.02176 0.000001000.00000 172 D84 0.00463 -0.02510 0.000001000.00000 173 D85 -0.00033 0.00532 0.000001000.00000 174 D86 0.01177 0.00130 0.000001000.00000 175 D87 0.00682 0.03172 0.000001000.00000 176 D88 0.17597 -0.19535 0.000001000.00000 177 D89 0.17102 -0.16493 0.000001000.00000 178 D90 -0.01367 -0.02597 0.000001000.00000 179 D91 0.01197 -0.01387 0.000001000.00000 180 D92 0.15962 -0.09681 0.000001000.00000 181 D93 -0.03704 -0.02217 0.000001000.00000 182 D94 -0.01140 -0.01007 0.000001000.00000 183 D95 0.13626 -0.09301 0.000001000.00000 184 D96 -0.18408 0.16136 0.000001000.00000 185 D97 -0.15844 0.17346 0.000001000.00000 186 D98 -0.01079 0.09052 0.000001000.00000 187 D99 -0.07639 0.07963 0.000001000.00000 188 D100 0.10390 -0.13507 0.000001000.00000 189 D101 -0.00674 0.00627 0.000001000.00000 190 D102 -0.00262 -0.01778 0.000001000.00000 191 D103 0.00168 -0.01321 0.000001000.00000 192 D104 -0.01206 -0.02003 0.000001000.00000 193 D105 0.00617 0.03245 0.000001000.00000 194 D106 0.00589 0.01459 0.000001000.00000 195 D107 -0.15644 0.10944 0.000001000.00000 196 D108 0.02356 0.04107 0.000001000.00000 197 D109 0.02328 0.02321 0.000001000.00000 198 D110 -0.13905 0.11806 0.000001000.00000 199 D111 -0.11392 0.05272 0.000001000.00000 200 D112 -0.17943 0.03213 0.000001000.00000 201 D113 0.06384 -0.04081 0.000001000.00000 202 D114 -0.00167 -0.06140 0.000001000.00000 203 D115 0.01935 0.03199 0.000001000.00000 204 D116 0.16224 -0.02431 0.000001000.00000 RFO step: Lambda0=1.363305453D-04 Lambda=-3.37012675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05267939 RMS(Int)= 0.00247187 Iteration 2 RMS(Cart)= 0.00250334 RMS(Int)= 0.00106270 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00106270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66041 -0.01805 0.00000 -0.07334 -0.07301 2.58741 R2 2.64912 0.00062 0.00000 0.00067 0.00212 2.65123 R3 2.07909 -0.00064 0.00000 0.00162 0.00162 2.08070 R4 2.80801 0.00082 0.00000 0.02520 0.02507 2.83308 R5 4.12714 -0.00034 0.00000 0.06110 0.06015 4.18729 R6 2.08151 0.00013 0.00000 -0.00389 -0.00389 2.07763 R7 4.53110 0.00296 0.00000 0.05182 0.05322 4.58431 R8 2.86564 0.00226 0.00000 0.02089 0.02035 2.88599 R9 2.12945 0.00034 0.00000 0.00107 0.00107 2.13053 R10 2.11992 0.00016 0.00000 -0.00110 -0.00110 2.11882 R11 2.82773 -0.00660 0.00000 -0.04173 -0.04332 2.78441 R12 2.12941 -0.00019 0.00000 -0.00112 -0.00112 2.12829 R13 2.12407 -0.00054 0.00000 -0.00666 -0.00656 2.11751 R14 2.63354 -0.00688 0.00000 -0.02101 -0.01994 2.61360 R15 4.13828 0.00001 0.00000 -0.05658 -0.05857 4.07970 R16 2.08211 0.00048 0.00000 0.00392 0.00392 2.08603 R17 4.59036 -0.00082 0.00000 0.00959 0.00962 4.59998 R18 2.07913 -0.00038 0.00000 0.00189 0.00189 2.08102 R19 2.81292 0.00053 0.00000 -0.00241 -0.00221 2.81071 R20 2.65758 -0.00073 0.00000 -0.01093 -0.01142 2.64617 R21 2.02923 0.01033 0.00000 0.04145 0.04123 2.07046 R22 2.66207 -0.00021 0.00000 0.00692 0.00647 2.66853 R23 2.30597 0.00090 0.00000 0.00014 0.00014 2.30611 R24 2.65981 0.00086 0.00000 -0.00513 -0.00563 2.65418 R25 2.81562 0.00062 0.00000 0.00487 0.00499 2.82062 R26 2.30629 0.00121 0.00000 -0.00013 -0.00013 2.30616 R27 2.06255 0.00092 0.00000 0.02332 0.02387 2.08642 R28 4.24871 0.00041 0.00000 0.00032 0.00183 4.25055 A1 2.05989 0.00210 0.00000 0.01453 0.01355 2.07343 A2 2.10570 -0.00120 0.00000 0.00576 0.00626 2.11196 A3 2.10421 -0.00085 0.00000 -0.02129 -0.02095 2.08327 A4 2.09503 -0.00083 0.00000 -0.05142 -0.05053 2.04450 A5 1.68120 -0.00002 0.00000 0.02765 0.02626 1.70746 A6 2.09205 0.00022 0.00000 0.04253 0.04212 2.13416 A7 2.14483 0.00219 0.00000 0.03437 0.02884 2.17367 A8 1.67034 -0.00001 0.00000 -0.04687 -0.04738 1.62296 A9 2.02484 0.00064 0.00000 0.01940 0.01894 2.04377 A10 1.44361 -0.00085 0.00000 -0.07046 -0.07061 1.37300 A11 1.71429 -0.00005 0.00000 -0.00985 -0.00998 1.70431 A12 1.45295 -0.00125 0.00000 0.01540 0.01631 1.46926 A13 1.97755 -0.00050 0.00000 0.01771 0.01593 1.99348 A14 1.87057 -0.00022 0.00000 -0.00887 -0.00730 1.86327 A15 1.92381 0.00060 0.00000 0.00587 0.00541 1.92923 A16 1.89522 0.00019 0.00000 -0.00129 -0.00136 1.89385 A17 1.93012 0.00014 0.00000 -0.01141 -0.01031 1.91982 A18 1.86171 -0.00022 0.00000 -0.00328 -0.00361 1.85810 A19 1.98207 -0.00044 0.00000 0.00067 0.00017 1.98225 A20 1.89697 0.00010 0.00000 0.01154 0.01207 1.90904 A21 1.94974 -0.00025 0.00000 -0.03222 -0.03206 1.91767 A22 1.87903 -0.00025 0.00000 -0.00259 -0.00260 1.87644 A23 1.90089 0.00072 0.00000 0.02497 0.02426 1.92515 A24 1.84909 0.00016 0.00000 -0.00172 -0.00112 1.84797 A25 2.12314 -0.00168 0.00000 -0.02978 -0.02929 2.09385 A26 1.65030 0.00148 0.00000 -0.00057 -0.00275 1.64755 A27 2.01709 -0.00007 0.00000 -0.00257 -0.00286 2.01423 A28 1.46951 0.00126 0.00000 0.02031 0.01870 1.48821 A29 1.67235 -0.00166 0.00000 -0.00001 0.00049 1.67285 A30 2.09299 0.00176 0.00000 0.02474 0.02444 2.11743 A31 2.13041 -0.00120 0.00000 0.00258 0.00284 2.13325 A32 1.68491 0.00019 0.00000 0.02333 0.02391 1.70882 A33 1.37863 0.00002 0.00000 0.00025 0.00108 1.37971 A34 2.04991 0.00153 0.00000 0.03427 0.03396 2.08387 A35 2.10692 -0.00093 0.00000 -0.02638 -0.02636 2.08056 A36 2.11184 -0.00060 0.00000 -0.01032 -0.01019 2.10165 A37 1.74115 -0.00109 0.00000 -0.08333 -0.08167 1.65948 A38 1.88656 0.00006 0.00000 0.00997 0.00675 1.89331 A39 1.53376 -0.00055 0.00000 -0.01082 -0.00937 1.52439 A40 1.86593 0.00080 0.00000 -0.00473 -0.00541 1.86053 A41 2.11869 -0.00078 0.00000 0.03980 0.03683 2.15552 A42 2.19319 0.00067 0.00000 0.00536 0.00547 2.19866 A43 1.90660 -0.00106 0.00000 0.00038 0.00040 1.90700 A44 2.34788 0.00052 0.00000 0.00713 0.00711 2.35499 A45 2.02839 0.00054 0.00000 -0.00758 -0.00755 2.02083 A46 1.87688 0.00119 0.00000 0.00647 0.00549 1.88237 A47 1.90815 -0.00110 0.00000 -0.01197 -0.01207 1.89608 A48 2.02543 0.00089 0.00000 0.00743 0.00743 2.03286 A49 2.34960 0.00021 0.00000 0.00449 0.00451 2.35411 A50 1.85718 -0.00053 0.00000 0.00551 0.00336 1.86054 A51 1.74734 0.00079 0.00000 0.01747 0.01822 1.76556 A52 1.55275 -0.00066 0.00000 0.02692 0.02760 1.58035 A53 1.86403 0.00027 0.00000 0.01313 0.01307 1.87711 A54 2.21288 0.00098 0.00000 -0.03475 -0.03420 2.17868 A55 2.10159 -0.00104 0.00000 -0.00328 -0.00480 2.09679 A56 1.78742 -0.00035 0.00000 0.02538 0.02165 1.80907 A57 1.14382 -0.00166 0.00000 0.00652 0.00532 1.14914 A58 1.12292 0.00035 0.00000 -0.03179 -0.03242 1.09049 A59 0.94898 -0.00124 0.00000 -0.00290 -0.00377 0.94521 A60 1.77446 -0.00032 0.00000 -0.08595 -0.08802 1.68644 D1 0.59349 -0.00041 0.00000 0.00666 0.00673 0.60022 D2 -1.15788 -0.00020 0.00000 0.05617 0.05729 -1.10059 D3 -2.96031 -0.00019 0.00000 0.04015 0.04059 -2.91972 D4 -1.17807 -0.00017 0.00000 0.11996 0.12259 -1.05548 D5 -2.72220 -0.00018 0.00000 -0.00186 -0.00269 -2.72489 D6 1.80962 0.00002 0.00000 0.04765 0.04788 1.85750 D7 0.00719 0.00004 0.00000 0.03163 0.03117 0.03836 D8 1.78943 0.00006 0.00000 0.11144 0.11318 1.90261 D9 0.00731 0.00015 0.00000 0.01159 0.01142 0.01873 D10 2.96850 0.00008 0.00000 -0.00424 -0.00489 2.96361 D11 -2.96034 -0.00004 0.00000 0.01730 0.01792 -2.94242 D12 0.00085 -0.00010 0.00000 0.00146 0.00161 0.00246 D13 -0.62325 0.00027 0.00000 -0.05680 -0.05693 -0.68018 D14 1.46703 0.00006 0.00000 -0.05370 -0.05399 1.41304 D15 -2.79662 -0.00001 0.00000 -0.05948 -0.05955 -2.85617 D16 1.13428 0.00007 0.00000 -0.06363 -0.06261 1.07167 D17 -3.05863 -0.00015 0.00000 -0.06054 -0.05967 -3.11830 D18 -1.03909 -0.00022 0.00000 -0.06632 -0.06523 -1.10432 D19 2.91528 0.00014 0.00000 -0.09517 -0.09543 2.81986 D20 -1.27763 -0.00007 0.00000 -0.09207 -0.09249 -1.37012 D21 0.74191 -0.00014 0.00000 -0.09785 -0.09805 0.64386 D22 1.54004 0.00214 0.00000 -0.07142 -0.07052 1.46952 D23 -2.65287 0.00193 0.00000 -0.06832 -0.06758 -2.72045 D24 -0.63333 0.00186 0.00000 -0.07410 -0.07314 -0.70647 D25 -0.98309 -0.00125 0.00000 -0.08756 -0.08703 -1.07012 D26 0.96316 -0.00081 0.00000 -0.12453 -0.12393 0.83923 D27 -3.10371 -0.00029 0.00000 -0.12092 -0.12031 3.05916 D28 -3.09745 -0.00040 0.00000 -0.03115 -0.03081 -3.12826 D29 -1.15120 0.00004 0.00000 -0.06812 -0.06771 -1.21891 D30 1.06512 0.00056 0.00000 -0.06451 -0.06410 1.00102 D31 1.13718 -0.00104 0.00000 -0.03919 -0.03925 1.09793 D32 3.08342 -0.00060 0.00000 -0.07616 -0.07615 3.00728 D33 -0.98344 -0.00009 0.00000 -0.07255 -0.07253 -1.05597 D34 0.04485 -0.00028 0.00000 -0.14231 -0.14403 -0.09919 D35 -2.07075 0.00077 0.00000 -0.04032 -0.04026 -2.11101 D36 2.16319 -0.00031 0.00000 -0.07117 -0.07095 2.09224 D37 0.09635 -0.00018 0.00000 0.07520 0.07626 0.17262 D38 2.18721 -0.00071 0.00000 0.08039 0.08155 2.26876 D39 -2.06195 -0.00060 0.00000 0.06679 0.06903 -1.99292 D40 -1.97979 0.00028 0.00000 0.07617 0.07642 -1.90337 D41 0.11107 -0.00025 0.00000 0.08136 0.08170 0.19278 D42 2.14509 -0.00014 0.00000 0.06776 0.06918 2.21428 D43 2.26630 0.00035 0.00000 0.08735 0.08730 2.35360 D44 -1.92603 -0.00018 0.00000 0.09254 0.09259 -1.83344 D45 0.10800 -0.00007 0.00000 0.07893 0.08007 0.18807 D46 0.47972 -0.00128 0.00000 -0.06111 -0.06105 0.41867 D47 -1.26046 0.00005 0.00000 -0.05518 -0.05468 -1.31514 D48 -2.99677 -0.00089 0.00000 -0.08062 -0.07961 -3.07638 D49 -1.69049 -0.00018 0.00000 -0.06910 -0.06808 -1.75857 D50 -1.62130 -0.00096 0.00000 -0.07424 -0.07454 -1.69584 D51 2.92170 0.00038 0.00000 -0.06832 -0.06817 2.85354 D52 1.18540 -0.00056 0.00000 -0.09376 -0.09311 1.09229 D53 2.49167 0.00014 0.00000 -0.08224 -0.08157 2.41011 D54 2.66442 -0.00138 0.00000 -0.08350 -0.08427 2.58015 D55 0.92424 -0.00004 0.00000 -0.07757 -0.07790 0.84634 D56 -0.81207 -0.00098 0.00000 -0.10301 -0.10283 -0.91490 D57 0.49421 -0.00028 0.00000 -0.09149 -0.09130 0.40291 D58 1.65421 0.00023 0.00000 0.09439 0.09392 1.74813 D59 -0.54925 0.00045 0.00000 0.09802 0.09901 -0.45024 D60 -2.56611 0.00031 0.00000 0.08992 0.09079 -2.47532 D61 -0.55419 -0.00026 0.00000 0.00191 0.00229 -0.55190 D62 2.76834 -0.00016 0.00000 0.01953 0.02049 2.78882 D63 1.17384 0.00011 0.00000 -0.00476 -0.00637 1.16747 D64 -1.78682 0.00021 0.00000 0.01286 0.01183 -1.77499 D65 2.93652 -0.00029 0.00000 0.02796 0.02789 2.96440 D66 -0.02414 -0.00019 0.00000 0.04557 0.04608 0.02194 D67 1.26508 -0.00077 0.00000 0.00895 0.00746 1.27254 D68 -1.69558 -0.00066 0.00000 0.02657 0.02566 -1.66992 D69 1.06194 0.00062 0.00000 -0.08066 -0.07982 0.98212 D70 2.99952 0.00106 0.00000 -0.05801 -0.05732 2.94220 D71 -1.17643 -0.00007 0.00000 -0.05457 -0.05432 -1.23074 D72 -1.07596 0.00235 0.00000 -0.05025 -0.04965 -1.12561 D73 0.86162 0.00278 0.00000 -0.02760 -0.02714 0.83448 D74 2.96886 0.00165 0.00000 -0.02416 -0.02414 2.94472 D75 3.09386 0.00083 0.00000 -0.07996 -0.07964 3.01423 D76 -1.25174 0.00126 0.00000 -0.05732 -0.05713 -1.30887 D77 0.85550 0.00014 0.00000 -0.05388 -0.05413 0.80137 D78 1.96039 0.00053 0.00000 -0.05039 -0.05086 1.90953 D79 -0.27962 0.00006 0.00000 0.05154 0.05166 -0.22797 D80 -0.20317 0.00207 0.00000 -0.02886 -0.02894 -0.23210 D81 -2.44318 0.00160 0.00000 0.07308 0.07357 -2.36960 D82 -2.27202 0.00011 0.00000 -0.05866 -0.05902 -2.33104 D83 1.77115 -0.00036 0.00000 0.04328 0.04349 1.81465 D84 1.88394 0.00096 0.00000 0.01703 0.01625 1.90018 D85 -1.28682 0.00080 0.00000 0.01399 0.01386 -1.27296 D86 -0.07843 0.00107 0.00000 0.04095 0.04111 -0.03732 D87 3.03400 0.00091 0.00000 0.03791 0.03872 3.07272 D88 -2.76746 -0.00054 0.00000 -0.03933 -0.04173 -2.80919 D89 0.34497 -0.00070 0.00000 -0.04236 -0.04413 0.30085 D90 0.05545 0.00098 0.00000 0.11120 0.11081 0.16626 D91 -1.79931 0.00021 0.00000 0.08429 0.08368 -1.71563 D92 1.82426 0.00011 0.00000 0.13580 0.13418 1.95844 D93 1.91602 0.00012 0.00000 0.01907 0.01940 1.93542 D94 0.06126 -0.00065 0.00000 -0.00784 -0.00773 0.05353 D95 -2.59836 -0.00075 0.00000 0.04367 0.04277 -2.55559 D96 -1.70291 0.00134 0.00000 0.11503 0.11522 -1.58769 D97 2.72551 0.00057 0.00000 0.08813 0.08809 2.81360 D98 0.06590 0.00047 0.00000 0.13964 0.13859 0.20449 D99 -1.74785 0.00167 0.00000 0.10159 0.10139 -1.64646 D100 1.93466 -0.00018 0.00000 0.00559 0.00264 1.93730 D101 0.06196 -0.00101 0.00000 -0.05720 -0.05806 0.00391 D102 -3.05645 -0.00089 0.00000 -0.05504 -0.05642 -3.11288 D103 -0.02354 0.00055 0.00000 0.05229 0.05280 0.02926 D104 3.12133 0.00049 0.00000 0.06411 0.06470 -3.09715 D105 -1.95780 0.00029 0.00000 -0.04403 -0.04291 -2.00071 D106 -0.02558 0.00010 0.00000 -0.02721 -0.02768 -0.05325 D107 2.67103 0.00083 0.00000 -0.08565 -0.08547 2.58556 D108 1.17966 0.00035 0.00000 -0.05895 -0.05795 1.12171 D109 3.11188 0.00016 0.00000 -0.04213 -0.04272 3.06916 D110 -0.47470 0.00090 0.00000 -0.10057 -0.10051 -0.57521 D111 -1.91696 0.00095 0.00000 -0.01953 -0.01645 -1.93341 D112 -1.20812 -0.00018 0.00000 0.03260 0.03413 -1.17399 D113 1.76511 0.00042 0.00000 0.03602 0.03709 1.80220 D114 2.47396 -0.00071 0.00000 0.08816 0.08767 2.56162 D115 0.38363 -0.00091 0.00000 -0.07405 -0.07393 0.30970 D116 -0.42287 -0.00063 0.00000 -0.12371 -0.12042 -0.54329 Item Value Threshold Converged? Maximum Force 0.018046 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.225266 0.001800 NO RMS Displacement 0.052590 0.001200 NO Predicted change in Energy=-2.568804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353270 -0.622659 0.530140 2 6 0 1.292820 -1.378912 -0.117954 3 6 0 2.693604 -0.845896 -0.154049 4 6 0 2.783859 0.665375 -0.354681 5 6 0 1.485204 1.352891 -0.245769 6 6 0 0.456155 0.775476 0.475687 7 6 0 0.857116 -0.698565 -2.181240 8 6 0 -0.546003 -1.191972 -2.189110 9 8 0 -1.427670 -0.089781 -2.145061 10 6 0 -0.652260 1.080915 -2.114786 11 6 0 0.789361 0.700085 -2.182373 12 1 0 -0.560524 -1.081251 0.938807 13 1 0 1.162681 -2.457158 -0.288839 14 1 0 3.165329 -1.104214 0.836829 15 1 0 3.295120 -1.373567 -0.939480 16 1 0 3.466893 1.105752 0.425031 17 1 0 3.261340 0.890602 -1.343058 18 1 0 1.505070 2.437670 -0.449259 19 1 0 -0.379137 1.390572 0.845349 20 1 0 1.712125 -1.301763 -2.506110 21 8 0 -1.072796 -2.291010 -2.251038 22 8 0 -1.261313 2.134734 -2.026372 23 1 0 1.515946 1.366196 -2.679743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369196 0.000000 3 C 2.448492 1.499202 0.000000 4 C 2.889585 2.541328 1.527199 0.000000 5 C 2.405432 2.741550 2.510638 1.473446 0.000000 6 C 1.402972 2.386170 2.834006 2.473831 1.383058 7 C 2.758841 2.215820 2.739325 2.984793 2.889466 8 C 2.920125 2.775950 3.841392 4.231175 3.791926 9 O 3.257669 3.629337 4.639045 4.638178 3.764764 10 C 3.302861 3.717718 4.330346 3.882983 2.852359 11 C 3.049190 2.972798 3.182813 2.705492 2.158886 12 H 1.101061 2.154119 3.440796 3.988572 3.393121 13 H 2.165932 1.099433 2.226671 3.518916 3.823918 14 H 2.869430 2.119755 1.127426 2.167178 3.167365 15 H 3.373148 2.164288 1.121232 2.181894 3.345236 16 H 3.562738 3.345891 2.177668 1.126241 2.106690 17 H 3.775672 3.244479 2.179791 1.120537 2.138320 18 H 3.413426 3.836810 3.504506 2.187527 1.103879 19 H 2.165381 3.375416 3.929672 3.459845 2.160492 20 H 3.395068 2.425914 2.589075 3.105945 3.493970 21 O 3.542882 3.313323 4.546592 5.216337 4.882877 22 O 4.092169 4.744614 5.294442 4.617032 3.365291 23 H 3.951039 3.761405 3.557999 2.739464 2.434204 6 7 8 9 10 6 C 0.000000 7 C 3.064772 0.000000 8 C 3.460681 1.487365 0.000000 9 O 3.341524 2.364778 1.412127 0.000000 10 C 2.834154 2.334348 2.276583 1.404531 0.000000 11 C 2.679925 1.400291 2.315842 2.353829 1.492606 12 H 2.166922 3.448310 3.129909 3.353386 3.742701 13 H 3.396116 2.601385 2.851548 3.969881 4.375621 14 H 3.317120 3.821143 4.789362 5.569235 5.297245 15 H 3.831554 2.818060 4.043362 5.040464 4.794543 16 H 3.029223 4.105989 5.311930 5.656096 4.839288 17 H 3.345168 3.001381 4.421399 4.857074 3.993501 18 H 2.172243 3.640819 4.517552 4.226667 3.044476 19 H 1.101229 3.879827 3.988147 3.497630 2.988793 20 H 3.844932 1.095641 2.282912 3.384904 3.379439 21 O 4.379048 2.503062 1.220341 2.232169 3.400779 22 O 3.325293 3.541088 3.406629 2.233882 1.220367 23 H 3.380657 2.223915 3.322134 3.327255 2.258690 11 12 13 14 15 11 C 0.000000 12 H 3.838895 0.000000 13 H 3.700409 2.523821 0.000000 14 H 4.244561 3.727319 2.666118 0.000000 15 H 3.481903 4.298768 2.478871 1.801296 0.000000 16 H 3.759295 4.611620 4.302713 2.268143 2.835211 17 H 2.617522 4.868444 4.089406 2.956419 2.300103 18 H 2.556388 4.310013 4.909410 4.117697 4.239118 19 H 3.318021 2.480230 4.297513 4.334429 4.932164 20 H 2.227935 4.132918 2.559905 3.650488 2.228309 21 O 3.524060 3.449790 2.979125 5.376348 4.651944 22 O 2.507552 4.430118 5.475421 6.187395 5.852401 23 H 1.104085 4.836902 4.523191 4.603223 3.701389 16 17 18 19 20 16 H 0.000000 17 H 1.792952 0.000000 18 H 2.527279 2.505350 0.000000 19 H 3.879399 4.276934 2.514491 0.000000 20 H 4.179345 2.925614 4.272805 4.780620 0.000000 21 O 6.269619 5.452689 5.679103 4.860332 2.966389 22 O 5.424400 4.740166 3.198738 3.094962 4.569573 23 H 3.676091 2.249292 2.474516 4.002275 2.680791 21 22 23 21 O 0.000000 22 O 4.435451 0.000000 23 H 4.501170 2.954778 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808906 -0.539964 -1.492791 2 6 0 -1.223292 -1.347262 -0.467485 3 6 0 -2.380409 -0.867254 0.356093 4 6 0 -2.369244 0.633788 0.637314 5 6 0 -1.356968 1.371241 -0.138898 6 6 0 -0.887054 0.851493 -1.331329 7 6 0 0.266718 -0.706627 1.042255 8 6 0 1.449385 -1.148153 0.255739 9 8 0 2.142952 -0.013512 -0.219296 10 6 0 1.460729 1.128277 0.231918 11 6 0 0.301511 0.693041 1.065378 12 1 0 -0.264601 -0.953591 -2.355914 13 1 0 -1.003299 -2.424169 -0.442436 14 1 0 -3.316023 -1.116221 -0.221602 15 1 0 -2.440760 -1.437441 1.319630 16 1 0 -3.375883 1.069397 0.381693 17 1 0 -2.226281 0.814869 1.733843 18 1 0 -1.278696 2.448743 0.087843 19 1 0 -0.403889 1.506520 -2.073081 20 1 0 -0.257777 -1.349299 1.758012 21 8 0 1.940524 -2.228343 -0.029225 22 8 0 1.903204 2.205757 -0.132157 23 1 0 -0.041045 1.318488 1.908275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554060 0.8702574 0.6589359 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 469.5678565776 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006468 -0.000998 0.003516 Ang= -0.85 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) = -0.490893904251E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016238579 0.003421645 0.005938574 2 6 0.023231810 -0.002142311 -0.000143611 3 6 0.001286470 -0.002520804 -0.001146545 4 6 0.011361889 -0.009151207 -0.000315511 5 6 -0.004766947 0.007589171 0.005430597 6 6 -0.006189042 0.006281910 0.001764690 7 6 -0.004403485 0.003523938 -0.005066790 8 6 0.000270431 -0.003133239 -0.001411628 9 8 -0.000117806 -0.002170603 0.000595104 10 6 0.001545911 0.000830106 0.000871354 11 6 0.004471384 0.002035252 -0.012719298 12 1 -0.001108796 0.000051931 0.000215807 13 1 -0.000166790 -0.000535723 0.000074228 14 1 -0.000202298 -0.000396495 -0.000633237 15 1 -0.000364049 0.000388394 -0.000417436 16 1 0.000707264 -0.001369042 0.000881946 17 1 0.001078469 -0.000106440 -0.001898681 18 1 -0.002492713 -0.000377081 0.000613540 19 1 -0.000088404 0.000558224 0.000950487 20 1 -0.004676003 -0.000117034 -0.000053583 21 8 0.000098924 -0.000915937 0.000679636 22 8 0.000184674 0.000188501 -0.001620946 23 1 -0.003422312 -0.001933157 0.007411300 ------------------------------------------------------------------- Cartesian Forces: Max 0.023231810 RMS 0.004885577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018354138 RMS 0.002104213 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 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 --- -0.04311 -0.00391 0.00321 0.00662 0.00774 Eigenvalues --- 0.00818 0.01097 0.01145 0.01494 0.01665 Eigenvalues --- 0.01879 0.01992 0.02028 0.02206 0.02343 Eigenvalues --- 0.02490 0.02753 0.02929 0.03279 0.03303 Eigenvalues --- 0.03404 0.03424 0.03613 0.03775 0.04001 Eigenvalues --- 0.04131 0.04323 0.05098 0.05389 0.06801 Eigenvalues --- 0.07338 0.07945 0.09317 0.09790 0.09941 Eigenvalues --- 0.10765 0.13123 0.13848 0.15427 0.19759 Eigenvalues --- 0.23984 0.24736 0.25933 0.27981 0.28977 Eigenvalues --- 0.31186 0.31417 0.32270 0.32637 0.33117 Eigenvalues --- 0.33646 0.35374 0.35619 0.36056 0.36289 Eigenvalues --- 0.37358 0.38487 0.41654 0.44594 0.52183 Eigenvalues --- 0.63644 1.16275 1.172481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D88 D97 1 0.49130 0.39543 0.21831 -0.20374 0.18871 D96 A57 D89 A39 R7 1 0.18025 0.17475 -0.17383 -0.14958 0.14669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05882 -0.07450 0.00564 -0.04311 2 R2 -0.03053 0.06117 -0.00106 -0.00391 3 R3 -0.00323 0.00272 -0.00051 0.00321 4 R4 0.00689 -0.00643 0.00139 0.00662 5 R5 -0.35329 0.49130 0.00092 0.00774 6 R6 0.00815 -0.00431 -0.00128 0.00818 7 R7 -0.03145 0.14669 0.00221 0.01097 8 R8 -0.01556 -0.00418 -0.00005 0.01145 9 R9 -0.00355 0.00249 0.00039 0.01494 10 R10 -0.00087 -0.00179 -0.00211 0.01665 11 R11 0.00626 -0.01094 0.00125 0.01879 12 R12 -0.00303 0.00427 -0.00138 0.01992 13 R13 -0.01685 0.01148 0.00052 0.02028 14 R14 0.04689 -0.08507 0.00157 0.02206 15 R15 -0.33403 0.39543 0.00318 0.02343 16 R16 0.00622 -0.00748 0.00075 0.02490 17 R17 -0.03216 0.21831 0.00008 0.02753 18 R18 -0.00330 0.00344 0.00091 0.02929 19 R19 0.01358 0.00634 0.00043 0.03279 20 R20 0.09613 -0.05526 0.00001 0.03303 21 R21 0.00894 -0.02245 -0.00086 0.03404 22 R22 -0.01725 -0.02005 -0.00208 0.03424 23 R23 -0.00025 -0.00051 0.00110 0.03613 24 R24 -0.01322 -0.00326 -0.00011 0.03775 25 R25 0.01254 0.01221 0.00106 0.04001 26 R26 -0.00027 -0.00237 -0.00178 0.04131 27 R27 0.01872 -0.06456 -0.00022 0.04323 28 R28 0.17989 0.05700 0.00085 0.05098 29 A1 -0.01537 0.01971 0.00459 0.05389 30 A2 -0.00509 0.01113 -0.00066 0.06801 31 A3 0.02762 -0.03180 0.00049 0.07338 32 A4 -0.01901 0.02477 -0.00095 0.07945 33 A5 0.02237 -0.04683 0.00524 0.09317 34 A6 -0.02802 0.03282 -0.00184 0.09790 35 A7 0.03310 -0.07128 0.00123 0.09941 36 A8 0.06978 -0.04852 -0.00212 0.10765 37 A9 -0.00470 -0.00820 -0.00388 0.13123 38 A10 0.07549 -0.03096 0.00395 0.13848 39 A11 0.04983 -0.03943 0.00096 0.15427 40 A12 0.03076 -0.03320 -0.00534 0.19759 41 A13 -0.02119 0.02257 0.00707 0.23984 42 A14 0.01155 -0.01278 0.00234 0.24736 43 A15 -0.00430 -0.00320 0.00043 0.25933 44 A16 0.00668 -0.02480 0.00754 0.27981 45 A17 0.00532 0.01151 0.00357 0.28977 46 A18 0.00408 0.00410 -0.00067 0.31186 47 A19 0.00241 0.00009 -0.00382 0.31417 48 A20 0.00076 -0.00502 0.00125 0.32270 49 A21 0.00799 0.03123 0.00139 0.32637 50 A22 0.00012 -0.00390 -0.00020 0.33117 51 A23 -0.02084 -0.00924 -0.00404 0.33646 52 A24 0.01014 -0.01523 0.00272 0.35374 53 A25 -0.02568 0.03738 0.00020 0.35619 54 A26 0.06778 -0.03761 -0.00053 0.36056 55 A27 -0.00578 -0.00925 -0.00605 0.36289 56 A28 0.04942 -0.01493 -0.00438 0.37358 57 A29 0.02762 -0.02334 0.00501 0.38487 58 A30 -0.01926 0.01230 -0.00675 0.41654 59 A31 0.03812 -0.06616 0.01886 0.44594 60 A32 0.04653 -0.05144 -0.00032 0.52183 61 A33 0.05067 -0.03385 0.00754 0.63644 62 A34 -0.02325 0.00807 -0.00032 1.16275 63 A35 0.03095 -0.02671 0.00078 1.17248 64 A36 0.00068 0.01619 0.000001000.00000 65 A37 -0.00504 -0.00180 0.000001000.00000 66 A38 0.00294 -0.02956 0.000001000.00000 67 A39 0.14832 -0.14958 0.000001000.00000 68 A40 -0.01902 0.00898 0.000001000.00000 69 A41 0.01825 -0.00162 0.000001000.00000 70 A42 -0.06095 0.06858 0.000001000.00000 71 A43 0.01863 0.00556 0.000001000.00000 72 A44 -0.01266 -0.00467 0.000001000.00000 73 A45 -0.00608 -0.00019 0.000001000.00000 74 A46 0.00477 -0.01562 0.000001000.00000 75 A47 0.02187 0.00793 0.000001000.00000 76 A48 -0.00834 -0.00501 0.000001000.00000 77 A49 -0.01322 -0.00285 0.000001000.00000 78 A50 0.01469 -0.01419 0.000001000.00000 79 A51 -0.03247 0.00019 0.000001000.00000 80 A52 0.13883 -0.05636 0.000001000.00000 81 A53 -0.02569 -0.00628 0.000001000.00000 82 A54 -0.05691 0.04527 0.000001000.00000 83 A55 0.01222 0.00108 0.000001000.00000 84 A56 -0.03392 0.04923 0.000001000.00000 85 A57 -0.15745 0.17475 0.000001000.00000 86 A58 -0.14628 0.09598 0.000001000.00000 87 A59 -0.02255 -0.03809 0.000001000.00000 88 A60 -0.07565 0.03671 0.000001000.00000 89 D1 0.09756 -0.10910 0.000001000.00000 90 D2 0.00980 -0.03370 0.000001000.00000 91 D3 -0.05792 0.03666 0.000001000.00000 92 D4 -0.00879 -0.04488 0.000001000.00000 93 D5 0.14517 -0.11843 0.000001000.00000 94 D6 0.05740 -0.04304 0.000001000.00000 95 D7 -0.01032 0.02733 0.000001000.00000 96 D8 0.03881 -0.05421 0.000001000.00000 97 D9 -0.00558 -0.00099 0.000001000.00000 98 D10 0.04213 -0.01304 0.000001000.00000 99 D11 -0.04898 0.00370 0.000001000.00000 100 D12 -0.00127 -0.00834 0.000001000.00000 101 D13 -0.06922 0.10673 0.000001000.00000 102 D14 -0.06570 0.08051 0.000001000.00000 103 D15 -0.05663 0.07660 0.000001000.00000 104 D16 -0.00964 0.03155 0.000001000.00000 105 D17 -0.00612 0.00532 0.000001000.00000 106 D18 0.00295 0.00142 0.000001000.00000 107 D19 0.08305 -0.03997 0.000001000.00000 108 D20 0.08657 -0.06620 0.000001000.00000 109 D21 0.09564 -0.07011 0.000001000.00000 110 D22 0.00264 0.01381 0.000001000.00000 111 D23 0.00616 -0.01242 0.000001000.00000 112 D24 0.01523 -0.01632 0.000001000.00000 113 D25 0.06696 -0.00070 0.000001000.00000 114 D26 0.04518 0.00199 0.000001000.00000 115 D27 0.03740 0.01228 0.000001000.00000 116 D28 0.07057 -0.01084 0.000001000.00000 117 D29 0.04879 -0.00815 0.000001000.00000 118 D30 0.04101 0.00214 0.000001000.00000 119 D31 0.05634 0.01133 0.000001000.00000 120 D32 0.03457 0.01403 0.000001000.00000 121 D33 0.02678 0.02432 0.000001000.00000 122 D34 0.04309 0.01903 0.000001000.00000 123 D35 0.01250 0.01686 0.000001000.00000 124 D36 0.04348 0.00884 0.000001000.00000 125 D37 -0.04064 -0.00078 0.000001000.00000 126 D38 -0.03836 -0.00924 0.000001000.00000 127 D39 -0.02119 -0.01279 0.000001000.00000 128 D40 -0.04654 0.01847 0.000001000.00000 129 D41 -0.04426 0.01001 0.000001000.00000 130 D42 -0.02709 0.00645 0.000001000.00000 131 D43 -0.05816 0.02133 0.000001000.00000 132 D44 -0.05588 0.01286 0.000001000.00000 133 D45 -0.03872 0.00931 0.000001000.00000 134 D46 0.13203 -0.09791 0.000001000.00000 135 D47 0.06376 -0.05467 0.000001000.00000 136 D48 -0.02116 0.02326 0.000001000.00000 137 D49 0.06242 -0.02058 0.000001000.00000 138 D50 0.12946 -0.08891 0.000001000.00000 139 D51 0.06119 -0.04567 0.000001000.00000 140 D52 -0.02374 0.03227 0.000001000.00000 141 D53 0.05985 -0.01158 0.000001000.00000 142 D54 0.12822 -0.06386 0.000001000.00000 143 D55 0.05995 -0.02062 0.000001000.00000 144 D56 -0.02498 0.05732 0.000001000.00000 145 D57 0.05861 0.01347 0.000001000.00000 146 D58 -0.04668 -0.02094 0.000001000.00000 147 D59 -0.04063 -0.03691 0.000001000.00000 148 D60 -0.03598 -0.01935 0.000001000.00000 149 D61 -0.11139 0.10630 0.000001000.00000 150 D62 -0.16311 0.12343 0.000001000.00000 151 D63 -0.02044 0.05544 0.000001000.00000 152 D64 -0.07216 0.07256 0.000001000.00000 153 D65 0.04839 -0.01820 0.000001000.00000 154 D66 -0.00334 -0.00107 0.000001000.00000 155 D67 -0.03359 0.06503 0.000001000.00000 156 D68 -0.08531 0.08216 0.000001000.00000 157 D69 0.01708 0.00998 0.000001000.00000 158 D70 -0.01925 -0.00158 0.000001000.00000 159 D71 0.02182 -0.01372 0.000001000.00000 160 D72 0.02784 -0.01829 0.000001000.00000 161 D73 -0.00848 -0.02986 0.000001000.00000 162 D74 0.03259 -0.04200 0.000001000.00000 163 D75 0.03149 -0.01470 0.000001000.00000 164 D76 -0.00484 -0.02627 0.000001000.00000 165 D77 0.03624 -0.03841 0.000001000.00000 166 D78 0.04832 -0.02550 0.000001000.00000 167 D79 -0.02581 -0.01266 0.000001000.00000 168 D80 0.03361 -0.04048 0.000001000.00000 169 D81 -0.04052 -0.02763 0.000001000.00000 170 D82 0.01980 -0.02472 0.000001000.00000 171 D83 -0.05432 -0.01188 0.000001000.00000 172 D84 -0.00339 -0.02251 0.000001000.00000 173 D85 -0.00766 0.00740 0.000001000.00000 174 D86 -0.00075 0.00771 0.000001000.00000 175 D87 -0.00502 0.03762 0.000001000.00000 176 D88 0.17330 -0.20374 0.000001000.00000 177 D89 0.16903 -0.17383 0.000001000.00000 178 D90 -0.03650 -0.00886 0.000001000.00000 179 D91 0.00450 -0.00040 0.000001000.00000 180 D92 0.12955 -0.07243 0.000001000.00000 181 D93 -0.04867 -0.01825 0.000001000.00000 182 D94 -0.00767 -0.00979 0.000001000.00000 183 D95 0.11738 -0.08182 0.000001000.00000 184 D96 -0.20625 0.18025 0.000001000.00000 185 D97 -0.16525 0.18871 0.000001000.00000 186 D98 -0.04020 0.11667 0.000001000.00000 187 D99 -0.09195 0.10094 0.000001000.00000 188 D100 0.10242 -0.13509 0.000001000.00000 189 D101 0.00882 -0.00324 0.000001000.00000 190 D102 0.01241 -0.02664 0.000001000.00000 191 D103 -0.01167 -0.00310 0.000001000.00000 192 D104 -0.02907 -0.00696 0.000001000.00000 193 D105 0.01829 0.02557 0.000001000.00000 194 D106 0.01223 0.00790 0.000001000.00000 195 D107 -0.13015 0.09211 0.000001000.00000 196 D108 0.04045 0.03046 0.000001000.00000 197 D109 0.03438 0.01279 0.000001000.00000 198 D110 -0.10799 0.09699 0.000001000.00000 199 D111 -0.10655 0.04745 0.000001000.00000 200 D112 -0.17514 0.03313 0.000001000.00000 201 D113 0.04706 -0.03336 0.000001000.00000 202 D114 -0.02152 -0.04767 0.000001000.00000 203 D115 0.03753 0.01789 0.000001000.00000 204 D116 0.18889 -0.05362 0.000001000.00000 RFO step: Lambda0=7.247242388D-04 Lambda=-5.41982077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.05656841 RMS(Int)= 0.00315869 Iteration 2 RMS(Cart)= 0.00324734 RMS(Int)= 0.00116027 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00116025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58741 0.01835 0.00000 0.08254 0.08399 2.67139 R2 2.65123 0.00266 0.00000 -0.00082 0.00082 2.65205 R3 2.08070 0.00098 0.00000 -0.00209 -0.00209 2.07861 R4 2.83308 -0.00122 0.00000 -0.03499 -0.03459 2.79849 R5 4.18729 0.00509 0.00000 -0.06177 -0.06115 4.12614 R6 2.07763 0.00053 0.00000 0.00308 0.00308 2.08071 R7 4.58431 0.00111 0.00000 0.00741 0.00731 4.59163 R8 2.88599 -0.00194 0.00000 -0.01562 -0.01589 2.87010 R9 2.13053 -0.00055 0.00000 -0.00041 -0.00041 2.13012 R10 2.11882 -0.00009 0.00000 0.00041 0.00041 2.11923 R11 2.78441 0.01422 0.00000 0.06280 0.06069 2.84510 R12 2.12829 0.00050 0.00000 -0.00393 -0.00393 2.12435 R13 2.11751 0.00102 0.00000 0.01582 0.01735 2.13486 R14 2.61360 0.00420 0.00000 0.03153 0.03156 2.64516 R15 4.07970 0.00480 0.00000 -0.02172 -0.02433 4.05538 R16 2.08603 -0.00053 0.00000 -0.00317 -0.00317 2.08286 R17 4.59998 0.00095 0.00000 -0.13994 -0.14108 4.45890 R18 2.08102 0.00070 0.00000 0.00064 0.00064 2.08166 R19 2.81071 -0.00029 0.00000 -0.00779 -0.00764 2.80307 R20 2.64617 0.00045 0.00000 -0.00980 -0.01090 2.63527 R21 2.07046 -0.00288 0.00000 -0.01437 -0.01447 2.05599 R22 2.66853 -0.00001 0.00000 0.00778 0.00781 2.67635 R23 2.30611 0.00075 0.00000 0.00070 0.00070 2.30682 R24 2.65418 0.00316 0.00000 0.01418 0.01407 2.66825 R25 2.82062 -0.00104 0.00000 -0.00012 -0.00025 2.82037 R26 2.30616 -0.00005 0.00000 0.00070 0.00070 2.30686 R27 2.08642 -0.00558 0.00000 -0.01434 -0.01403 2.07239 R28 4.25055 0.00139 0.00000 -0.06802 -0.06558 4.18497 A1 2.07343 -0.00195 0.00000 -0.03892 -0.03836 2.03507 A2 2.11196 0.00146 0.00000 0.01189 0.01157 2.12353 A3 2.08327 0.00053 0.00000 0.02990 0.02955 2.11281 A4 2.04450 0.00298 0.00000 0.04130 0.04047 2.08497 A5 1.70746 -0.00071 0.00000 0.00101 0.00106 1.70852 A6 2.13416 -0.00114 0.00000 -0.05520 -0.05499 2.07917 A7 2.17367 -0.00149 0.00000 -0.00298 -0.00332 2.17035 A8 1.62296 0.00058 0.00000 0.03768 0.03612 1.65908 A9 2.04377 -0.00164 0.00000 0.00555 0.00594 2.04972 A10 1.37300 0.00047 0.00000 0.01293 0.01256 1.38557 A11 1.70431 -0.00031 0.00000 -0.01104 -0.01154 1.69277 A12 1.46926 0.00003 0.00000 0.01974 0.01976 1.48902 A13 1.99348 -0.00040 0.00000 -0.03000 -0.03238 1.96109 A14 1.86327 0.00025 0.00000 0.00365 0.00426 1.86753 A15 1.92923 -0.00020 0.00000 0.00969 0.01050 1.93973 A16 1.89385 0.00007 0.00000 0.01426 0.01468 1.90853 A17 1.91982 0.00030 0.00000 0.00354 0.00451 1.92433 A18 1.85810 0.00000 0.00000 0.00107 0.00058 1.85869 A19 1.98225 0.00074 0.00000 -0.00369 -0.00466 1.97759 A20 1.90904 -0.00060 0.00000 -0.00224 -0.00247 1.90657 A21 1.91767 -0.00014 0.00000 -0.01012 -0.00775 1.90992 A22 1.87644 0.00055 0.00000 0.01673 0.01750 1.89393 A23 1.92515 -0.00109 0.00000 -0.01263 -0.01543 1.90972 A24 1.84797 0.00054 0.00000 0.01394 0.01458 1.86255 A25 2.09385 0.00173 0.00000 0.02652 0.02730 2.12116 A26 1.64755 -0.00296 0.00000 -0.00246 -0.00472 1.64283 A27 2.01423 0.00104 0.00000 -0.00024 -0.00069 2.01354 A28 1.48821 -0.00215 0.00000 0.02302 0.02187 1.51008 A29 1.67285 0.00214 0.00000 -0.00876 -0.00781 1.66504 A30 2.11743 -0.00253 0.00000 -0.03037 -0.03025 2.08718 A31 2.13325 0.00053 0.00000 -0.00654 -0.00848 2.12478 A32 1.70882 0.00008 0.00000 0.02417 0.02434 1.73317 A33 1.37971 0.00123 0.00000 -0.00721 -0.00664 1.37308 A34 2.08387 -0.00224 0.00000 -0.01611 -0.01718 2.06669 A35 2.08056 0.00133 0.00000 0.02276 0.02306 2.10362 A36 2.10165 0.00100 0.00000 -0.00209 -0.00171 2.09994 A37 1.65948 0.00101 0.00000 -0.00822 -0.00712 1.65236 A38 1.89331 -0.00035 0.00000 0.01179 0.01045 1.90376 A39 1.52439 -0.00119 0.00000 0.03622 0.03644 1.56083 A40 1.86053 0.00202 0.00000 0.03389 0.03359 1.89412 A41 2.15552 -0.00180 0.00000 -0.03965 -0.03989 2.11563 A42 2.19866 -0.00006 0.00000 -0.01391 -0.01447 2.18419 A43 1.90700 -0.00159 0.00000 -0.02281 -0.02282 1.88418 A44 2.35499 0.00027 0.00000 0.01079 0.01076 2.36574 A45 2.02083 0.00132 0.00000 0.01165 0.01162 2.03245 A46 1.88237 0.00073 0.00000 0.00486 0.00451 1.88687 A47 1.89608 -0.00046 0.00000 0.00450 0.00408 1.90016 A48 2.03286 0.00052 0.00000 -0.00025 -0.00005 2.03281 A49 2.35411 -0.00005 0.00000 -0.00435 -0.00415 2.34996 A50 1.86054 0.00084 0.00000 -0.02677 -0.02637 1.83416 A51 1.76556 -0.00055 0.00000 0.09132 0.09144 1.85700 A52 1.58035 -0.00041 0.00000 -0.06159 -0.06069 1.51967 A53 1.87711 -0.00066 0.00000 -0.01911 -0.01864 1.85846 A54 2.17868 -0.00019 0.00000 0.04459 0.04204 2.22072 A55 2.09679 0.00096 0.00000 -0.02162 -0.01902 2.07777 A56 1.80907 0.00012 0.00000 0.01224 0.00853 1.81760 A57 1.14914 0.00205 0.00000 -0.03274 -0.03262 1.11652 A58 1.09049 0.00187 0.00000 0.04931 0.04874 1.13923 A59 0.94521 0.00271 0.00000 0.03794 0.03748 0.98270 A60 1.68644 0.00235 0.00000 -0.01345 -0.02222 1.66422 D1 0.60022 0.00011 0.00000 0.03224 0.03220 0.63242 D2 -1.10059 -0.00078 0.00000 -0.01985 -0.01930 -1.11989 D3 -2.91972 0.00042 0.00000 0.00960 0.00942 -2.91030 D4 -1.05548 -0.00185 0.00000 -0.01374 -0.01313 -1.06860 D5 -2.72489 0.00047 0.00000 0.05324 0.05301 -2.67187 D6 1.85750 -0.00043 0.00000 0.00115 0.00151 1.85900 D7 0.03836 0.00077 0.00000 0.03060 0.03023 0.06859 D8 1.90261 -0.00150 0.00000 0.00726 0.00768 1.91029 D9 0.01873 0.00015 0.00000 0.01919 0.01944 0.03817 D10 2.96361 0.00076 0.00000 0.04487 0.04463 3.00825 D11 -2.94242 -0.00031 0.00000 0.00031 0.00063 -2.94179 D12 0.00246 0.00031 0.00000 0.02599 0.02582 0.02828 D13 -0.68018 0.00071 0.00000 -0.09224 -0.09260 -0.77278 D14 1.41304 0.00073 0.00000 -0.09005 -0.09089 1.32215 D15 -2.85617 0.00077 0.00000 -0.08179 -0.08232 -2.93849 D16 1.07167 0.00065 0.00000 -0.06503 -0.06383 1.00784 D17 -3.11830 0.00067 0.00000 -0.06284 -0.06212 3.10277 D18 -1.10432 0.00071 0.00000 -0.05457 -0.05355 -1.15787 D19 2.81986 0.00038 0.00000 -0.05679 -0.05658 2.76328 D20 -1.37012 0.00040 0.00000 -0.05459 -0.05487 -1.42498 D21 0.64386 0.00044 0.00000 -0.04633 -0.04630 0.59757 D22 1.46952 -0.00045 0.00000 -0.08543 -0.08493 1.38459 D23 -2.72045 -0.00043 0.00000 -0.08324 -0.08322 -2.80367 D24 -0.70647 -0.00039 0.00000 -0.07498 -0.07465 -0.78112 D25 -1.07012 -0.00017 0.00000 -0.04899 -0.04941 -1.11953 D26 0.83923 0.00232 0.00000 -0.01322 -0.01372 0.82551 D27 3.05916 0.00173 0.00000 -0.01192 -0.01224 3.04692 D28 -3.12826 -0.00322 0.00000 -0.09808 -0.09809 3.05683 D29 -1.21891 -0.00073 0.00000 -0.06231 -0.06240 -1.28131 D30 1.00102 -0.00132 0.00000 -0.06100 -0.06092 0.94010 D31 1.09793 -0.00162 0.00000 -0.10906 -0.10905 0.98887 D32 3.00728 0.00087 0.00000 -0.07329 -0.07337 2.93391 D33 -1.05597 0.00028 0.00000 -0.07198 -0.07188 -1.12786 D34 -0.09919 0.00217 0.00000 -0.01413 -0.01447 -0.11366 D35 -2.11101 -0.00162 0.00000 -0.07277 -0.07183 -2.18284 D36 2.09224 0.00021 0.00000 -0.06996 -0.06994 2.02231 D37 0.17262 -0.00026 0.00000 0.09646 0.09529 0.26790 D38 2.26876 0.00050 0.00000 0.11378 0.11276 2.38152 D39 -1.99292 0.00074 0.00000 0.12357 0.12451 -1.86841 D40 -1.90337 -0.00037 0.00000 0.10082 0.10029 -1.80308 D41 0.19278 0.00039 0.00000 0.11814 0.11777 0.31055 D42 2.21428 0.00062 0.00000 0.12792 0.12952 2.34380 D43 2.35360 -0.00058 0.00000 0.08947 0.08853 2.44213 D44 -1.83344 0.00018 0.00000 0.10678 0.10601 -1.72743 D45 0.18807 0.00041 0.00000 0.11657 0.11775 0.30582 D46 0.41867 0.00073 0.00000 -0.06512 -0.06687 0.35180 D47 -1.31514 -0.00030 0.00000 -0.05801 -0.05945 -1.37459 D48 -3.07638 0.00090 0.00000 -0.08381 -0.08425 3.12255 D49 -1.75857 0.00096 0.00000 -0.08009 -0.08046 -1.83902 D50 -1.69584 0.00064 0.00000 -0.07169 -0.07308 -1.76892 D51 2.85354 -0.00040 0.00000 -0.06458 -0.06567 2.78787 D52 1.09229 0.00081 0.00000 -0.09038 -0.09046 1.00183 D53 2.41011 0.00087 0.00000 -0.08666 -0.08667 2.32344 D54 2.58015 0.00026 0.00000 -0.09095 -0.09192 2.48823 D55 0.84634 -0.00078 0.00000 -0.08384 -0.08451 0.76183 D56 -0.91490 0.00043 0.00000 -0.10964 -0.10931 -1.02421 D57 0.40291 0.00049 0.00000 -0.10592 -0.10551 0.29740 D58 1.74813 -0.00035 0.00000 0.10368 0.10104 1.84917 D59 -0.45024 -0.00042 0.00000 0.12473 0.12305 -0.32719 D60 -2.47532 -0.00083 0.00000 0.10365 0.10224 -2.37308 D61 -0.55190 0.00160 0.00000 0.01587 0.01630 -0.53560 D62 2.78882 0.00095 0.00000 -0.01295 -0.01169 2.77713 D63 1.16747 -0.00025 0.00000 0.01279 0.01103 1.17850 D64 -1.77499 -0.00090 0.00000 -0.01603 -0.01695 -1.79194 D65 2.96440 0.00062 0.00000 0.02857 0.02767 2.99207 D66 0.02194 -0.00003 0.00000 -0.00025 -0.00032 0.02162 D67 1.27254 0.00037 0.00000 0.06448 0.06302 1.33556 D68 -1.66992 -0.00029 0.00000 0.03566 0.03503 -1.63489 D69 0.98212 -0.00024 0.00000 -0.05052 -0.04920 0.93292 D70 2.94220 -0.00090 0.00000 -0.04363 -0.04258 2.89963 D71 -1.23074 -0.00008 0.00000 -0.06856 -0.06795 -1.29869 D72 -1.12561 -0.00183 0.00000 -0.07574 -0.07502 -1.20063 D73 0.83448 -0.00249 0.00000 -0.06886 -0.06839 0.76608 D74 2.94472 -0.00167 0.00000 -0.09379 -0.09377 2.85095 D75 3.01423 0.00027 0.00000 -0.04750 -0.04702 2.96721 D76 -1.30887 -0.00040 0.00000 -0.04061 -0.04039 -1.34927 D77 0.80137 0.00042 0.00000 -0.06554 -0.06577 0.73560 D78 1.90953 -0.00123 0.00000 -0.06397 -0.06395 1.84559 D79 -0.22797 0.00006 0.00000 0.05748 0.05769 -0.17027 D80 -0.23210 -0.00200 0.00000 -0.11037 -0.11000 -0.34210 D81 -2.36960 -0.00072 0.00000 0.01108 0.01164 -2.35796 D82 -2.33104 0.00017 0.00000 -0.06882 -0.06909 -2.40013 D83 1.81465 0.00146 0.00000 0.05264 0.05255 1.86720 D84 1.90018 0.00072 0.00000 0.05044 0.04964 1.94983 D85 -1.27296 0.00083 0.00000 0.03493 0.03448 -1.23848 D86 -0.03732 0.00031 0.00000 0.03369 0.03385 -0.00347 D87 3.07272 0.00042 0.00000 0.01818 0.01869 3.09141 D88 -2.80919 -0.00021 0.00000 0.08494 0.08448 -2.72471 D89 0.30085 -0.00011 0.00000 0.06944 0.06933 0.37017 D90 0.16626 -0.00282 0.00000 0.04851 0.04732 0.21358 D91 -1.71563 -0.00229 0.00000 -0.03510 -0.03646 -1.75210 D92 1.95844 -0.00278 0.00000 -0.03202 -0.03516 1.92327 D93 1.93542 -0.00101 0.00000 0.05727 0.05726 1.99268 D94 0.05353 -0.00048 0.00000 -0.02633 -0.02653 0.02700 D95 -2.55559 -0.00097 0.00000 -0.02325 -0.02523 -2.58082 D96 -1.58769 -0.00093 0.00000 -0.00227 -0.00218 -1.58987 D97 2.81360 -0.00040 0.00000 -0.08587 -0.08597 2.72763 D98 0.20449 -0.00089 0.00000 -0.08279 -0.08467 0.11982 D99 -1.64646 -0.00041 0.00000 -0.01391 -0.01368 -1.66014 D100 1.93730 -0.00136 0.00000 0.03915 0.03707 1.97438 D101 0.00391 0.00003 0.00000 -0.02732 -0.02706 -0.02315 D102 -3.11288 -0.00005 0.00000 -0.01526 -0.01534 -3.12821 D103 0.02926 -0.00035 0.00000 0.01055 0.01073 0.03999 D104 -3.09715 -0.00055 0.00000 0.01636 0.01626 -3.08089 D105 -2.00071 0.00014 0.00000 0.00938 0.00889 -1.99182 D106 -0.05325 0.00061 0.00000 0.01163 0.01131 -0.04194 D107 2.58556 0.00069 0.00000 0.03271 0.03232 2.61788 D108 1.12171 0.00039 0.00000 0.00212 0.00200 1.12371 D109 3.06916 0.00087 0.00000 0.00436 0.00442 3.07359 D110 -0.57521 0.00095 0.00000 0.02545 0.02543 -0.54977 D111 -1.93341 -0.00070 0.00000 0.06726 0.06993 -1.86349 D112 -1.17399 0.00220 0.00000 0.16516 0.16500 -1.00899 D113 1.80220 -0.00074 0.00000 0.06639 0.06798 1.87018 D114 2.56162 0.00216 0.00000 0.16429 0.16305 2.72467 D115 0.30970 0.00135 0.00000 -0.07290 -0.07510 0.23460 D116 -0.54329 -0.00102 0.00000 -0.18903 -0.18952 -0.73281 Item Value Threshold Converged? Maximum Force 0.018354 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.205713 0.001800 NO RMS Displacement 0.056462 0.001200 NO Predicted change in Energy=-4.116145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310514 -0.589313 0.542805 2 6 0 1.295762 -1.342800 -0.135369 3 6 0 2.701111 -0.875872 -0.130635 4 6 0 2.815132 0.616256 -0.390019 5 6 0 1.510224 1.350052 -0.230423 6 6 0 0.449843 0.806625 0.504159 7 6 0 0.867466 -0.643779 -2.159087 8 6 0 -0.497218 -1.223551 -2.200913 9 8 0 -1.425806 -0.154230 -2.209493 10 6 0 -0.701861 1.056260 -2.143960 11 6 0 0.758088 0.746399 -2.147522 12 1 0 -0.600389 -1.057760 0.943692 13 1 0 1.117310 -2.413029 -0.322729 14 1 0 3.123205 -1.111278 0.887710 15 1 0 3.319561 -1.447113 -0.871477 16 1 0 3.563518 1.059855 0.321930 17 1 0 3.217047 0.786953 -1.431935 18 1 0 1.558031 2.439196 -0.392674 19 1 0 -0.343795 1.459382 0.901017 20 1 0 1.728335 -1.201274 -2.522145 21 8 0 -0.963938 -2.349538 -2.267750 22 8 0 -1.360998 2.081506 -2.076009 23 1 0 1.455050 1.470575 -2.586247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413639 0.000000 3 C 2.500119 1.480895 0.000000 4 C 2.932008 2.492234 1.518791 0.000000 5 C 2.407971 2.703051 2.526443 1.505562 0.000000 6 C 1.403407 2.396791 2.881314 2.535821 1.399761 7 C 2.759236 2.183461 2.744220 2.917309 2.847498 8 C 2.929620 2.737785 3.825734 4.199510 3.812621 9 O 3.283176 3.622378 4.676951 4.678642 3.847057 10 C 3.309308 3.712199 4.400777 3.954638 2.939601 11 C 3.036825 2.950018 3.236501 2.708725 2.146013 12 H 1.099953 2.200229 3.476660 4.030744 3.410394 13 H 2.173938 1.101062 2.215440 3.473282 3.784664 14 H 2.881430 2.107094 1.127211 2.170685 3.148028 15 H 3.433712 2.156037 1.121447 2.178013 3.392460 16 H 3.653844 3.335355 2.166934 1.124158 2.146002 17 H 3.773810 3.147740 2.173606 1.129718 2.161934 18 H 3.406359 3.799800 3.516386 2.214367 1.102200 19 H 2.180272 3.408000 3.973559 3.515175 2.174740 20 H 3.432001 2.429784 2.602211 3.005080 3.436398 21 O 3.552723 3.266009 4.491274 5.157827 4.894808 22 O 4.097000 4.748718 5.388070 4.735988 3.490720 23 H 3.917151 3.734602 3.617806 2.720865 2.359550 6 7 8 9 10 6 C 0.000000 7 C 3.061202 0.000000 8 C 3.512257 1.483323 0.000000 9 O 3.435870 2.345484 1.416262 0.000000 10 C 2.898494 2.313688 2.289686 1.411976 0.000000 11 C 2.670216 1.394522 2.336524 2.363126 1.492473 12 H 2.184515 3.457342 3.150662 3.382344 3.743390 13 H 3.390491 2.562201 2.747568 3.889664 4.319980 14 H 3.312451 3.819671 4.760216 5.585885 5.340448 15 H 3.899614 2.883757 4.047861 5.097091 4.904888 16 H 3.129266 4.040608 5.297948 5.724985 4.926874 17 H 3.377316 2.845395 4.292926 4.800677 3.992160 18 H 2.167412 3.619645 4.572689 4.350859 3.175945 19 H 1.101566 3.905723 4.104099 3.667391 3.092345 20 H 3.850288 1.087984 2.248727 3.338063 3.338464 21 O 4.432113 2.505087 1.220714 2.244125 3.418109 22 O 3.400254 3.521382 3.418350 2.240654 1.220740 23 H 3.316908 2.235669 3.349350 3.328854 2.240433 11 12 13 14 15 11 C 0.000000 12 H 3.828322 0.000000 13 H 3.666182 2.528055 0.000000 14 H 4.272866 3.724399 2.680174 0.000000 15 H 3.605680 4.337331 2.466582 1.801688 0.000000 16 H 3.750585 4.712642 4.296561 2.286439 2.787226 17 H 2.561287 4.859978 3.984861 2.998807 2.305575 18 H 2.566118 4.321267 4.872700 4.085954 4.293674 19 H 3.319048 2.530546 4.316010 4.316082 5.000962 20 H 2.207975 4.177988 2.584402 3.685224 2.305893 21 O 3.544666 3.480549 2.849339 5.309892 4.594813 22 O 2.505623 4.421776 5.423729 6.251846 5.984119 23 H 1.096662 4.803933 4.507767 4.638652 3.863902 16 17 18 19 20 16 H 0.000000 17 H 1.808469 0.000000 18 H 2.536772 2.561699 0.000000 19 H 3.970146 4.309805 2.500123 0.000000 20 H 4.070549 2.712539 4.220980 4.805294 0.000000 21 O 6.231233 5.293090 5.727845 4.993349 2.937952 22 O 5.571780 4.800957 3.388553 3.206933 4.529863 23 H 3.615497 2.214589 2.400124 3.923899 2.686554 21 22 23 21 O 0.000000 22 O 4.452928 0.000000 23 H 4.532793 2.926381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799063 -0.448147 -1.538406 2 6 0 -1.239558 -1.274942 -0.479750 3 6 0 -2.412223 -0.863937 0.325844 4 6 0 -2.367320 0.606540 0.703218 5 6 0 -1.372934 1.398467 -0.103481 6 6 0 -0.897520 0.937176 -1.336576 7 6 0 0.238507 -0.669000 1.008759 8 6 0 1.398282 -1.196182 0.248991 9 8 0 2.172149 -0.093241 -0.187413 10 6 0 1.530209 1.089680 0.239540 11 6 0 0.319004 0.723023 1.030756 12 1 0 -0.262846 -0.858354 -2.406794 13 1 0 -0.983994 -2.345838 -0.494099 14 1 0 -3.328115 -1.060867 -0.301025 15 1 0 -2.513414 -1.497849 1.245387 16 1 0 -3.386361 1.057910 0.556411 17 1 0 -2.123388 0.705308 1.801855 18 1 0 -1.325745 2.474646 0.129878 19 1 0 -0.459839 1.640882 -2.062303 20 1 0 -0.274132 -1.278484 1.750001 21 8 0 1.826794 -2.304950 -0.028773 22 8 0 2.037626 2.142167 -0.114021 23 1 0 -0.019031 1.394764 1.828981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517734 0.8581621 0.6524953 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5062039197 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.008518 0.000016 0.013162 Ang= -1.80 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) = -0.482106884866E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018427447 -0.000353475 -0.012036564 2 6 -0.022204863 0.005229710 0.010237147 3 6 0.002047509 0.002046468 0.001339882 4 6 -0.006117518 0.006603870 -0.001522729 5 6 0.001786492 -0.006313250 0.003929808 6 6 0.005725841 -0.004906436 -0.002446856 7 6 0.004501361 -0.015486857 0.001423825 8 6 -0.004258256 0.007094402 -0.005272824 9 8 0.001346062 -0.000252927 0.001827088 10 6 -0.003254114 -0.001929761 0.003859244 11 6 -0.002083730 0.013970107 -0.002350586 12 1 0.001441354 0.000142720 -0.001256985 13 1 0.000668506 -0.000997675 0.000551084 14 1 0.000857536 0.000052056 -0.000083202 15 1 -0.000525242 0.000155676 -0.000691556 16 1 -0.000992133 0.000434417 0.000097964 17 1 -0.000852625 0.000554859 0.004186436 18 1 -0.000294465 -0.000284688 -0.000346942 19 1 0.000763884 -0.000775220 -0.000115364 20 1 0.002447326 -0.003324980 -0.001125805 21 8 0.000434005 0.002020160 0.001606236 22 8 0.000289231 -0.001889662 -0.002124214 23 1 -0.000153609 -0.001789514 0.000314913 ------------------------------------------------------------------- Cartesian Forces: Max 0.022204863 RMS 0.005366735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020435020 RMS 0.002245601 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 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 --- -0.04287 -0.00182 0.00318 0.00700 0.00764 Eigenvalues --- 0.00838 0.01099 0.01148 0.01490 0.01658 Eigenvalues --- 0.01875 0.01997 0.02054 0.02205 0.02356 Eigenvalues --- 0.02511 0.02806 0.02918 0.03287 0.03311 Eigenvalues --- 0.03403 0.03454 0.03615 0.03785 0.04014 Eigenvalues --- 0.04142 0.04327 0.05100 0.05373 0.06803 Eigenvalues --- 0.07320 0.07946 0.09453 0.09866 0.09979 Eigenvalues --- 0.10830 0.13211 0.13844 0.15453 0.19914 Eigenvalues --- 0.23886 0.24809 0.25829 0.27934 0.28991 Eigenvalues --- 0.31164 0.31351 0.32272 0.32652 0.33127 Eigenvalues --- 0.33765 0.35371 0.35592 0.36013 0.36325 Eigenvalues --- 0.37371 0.38667 0.41702 0.45463 0.52239 Eigenvalues --- 0.63726 1.16276 1.172651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D88 D97 1 0.49454 0.38908 0.21594 -0.20047 0.18626 D96 A57 D89 A39 R7 1 0.17884 0.17651 -0.17602 -0.15344 0.14752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03592 -0.06696 0.00156 -0.04287 2 R2 -0.02821 0.06172 0.00017 -0.00182 3 R3 -0.00254 0.00268 -0.00099 0.00318 4 R4 0.00996 -0.00701 -0.00053 0.00700 5 R5 -0.32170 0.49454 0.00108 0.00764 6 R6 0.00686 -0.00464 -0.00065 0.00838 7 R7 -0.02158 0.14752 0.00015 0.01099 8 R8 -0.01520 -0.00591 -0.00017 0.01148 9 R9 -0.00319 0.00260 -0.00022 0.01490 10 R10 -0.00089 -0.00160 -0.00042 0.01658 11 R11 -0.00691 -0.00718 0.00140 0.01875 12 R12 -0.00196 0.00414 -0.00007 0.01997 13 R13 -0.02494 0.01542 -0.00140 0.02054 14 R14 0.03744 -0.08253 0.00002 0.02205 15 R15 -0.30660 0.38908 -0.00028 0.02356 16 R16 0.00641 -0.00765 -0.00004 0.02511 17 R17 0.01221 0.21594 0.00280 0.02806 18 R18 -0.00318 0.00373 0.00089 0.02918 19 R19 0.01558 0.00507 0.00131 0.03287 20 R20 0.09809 -0.06123 0.00117 0.03311 21 R21 0.01174 -0.02554 0.00002 0.03403 22 R22 -0.02152 -0.01714 0.00096 0.03454 23 R23 -0.00038 -0.00046 -0.00037 0.03615 24 R24 -0.01880 -0.00023 0.00100 0.03785 25 R25 0.01323 0.01160 0.00045 0.04014 26 R26 -0.00040 -0.00227 -0.00037 0.04142 27 R27 0.01952 -0.06094 0.00099 0.04327 28 R28 0.18960 0.05386 -0.00019 0.05100 29 A1 -0.00614 0.01373 0.00000 0.05373 30 A2 -0.00717 0.01404 0.00077 0.06803 31 A3 0.01894 -0.02878 0.00055 0.07320 32 A4 -0.02860 0.03275 0.00052 0.07946 33 A5 0.01787 -0.04747 -0.00463 0.09453 34 A6 -0.01274 0.02780 0.00142 0.09866 35 A7 0.02579 -0.06976 -0.00087 0.09979 36 A8 0.05972 -0.04813 0.00303 0.10830 37 A9 -0.00785 -0.00776 0.00461 0.13211 38 A10 0.07185 -0.03265 -0.00008 0.13844 39 A11 0.04792 -0.03893 -0.00420 0.15453 40 A12 0.02404 -0.03370 0.00773 0.19914 41 A13 -0.01115 0.02314 0.00369 0.23886 42 A14 0.00930 -0.01383 -0.00812 0.24809 43 A15 -0.00673 -0.00237 -0.00302 0.25829 44 A16 0.00192 -0.02313 -0.00545 0.27934 45 A17 0.00398 0.00977 0.00138 0.28991 46 A18 0.00379 0.00401 0.00155 0.31164 47 A19 0.00612 -0.00274 0.00053 0.31351 48 A20 -0.00001 -0.00409 -0.00116 0.32272 49 A21 0.00564 0.03251 -0.00246 0.32652 50 A22 -0.00517 -0.00244 0.00244 0.33127 51 A23 -0.01332 -0.00849 0.00787 0.33765 52 A24 0.00678 -0.01600 -0.00185 0.35371 53 A25 -0.03029 0.04006 0.00108 0.35592 54 A26 0.06806 -0.03667 0.00113 0.36013 55 A27 -0.00652 -0.00805 0.00381 0.36325 56 A28 0.04446 -0.01337 0.00181 0.37371 57 A29 0.02295 -0.02335 -0.00887 0.38667 58 A30 -0.01092 0.00975 0.00519 0.41702 59 A31 0.03728 -0.07055 -0.02106 0.45463 60 A32 0.03780 -0.05234 0.00442 0.52239 61 A33 0.04495 -0.03182 -0.00834 0.63726 62 A34 -0.01605 0.00687 0.00015 1.16276 63 A35 0.02285 -0.02549 -0.00326 1.17265 64 A36 -0.00065 0.01641 0.000001000.00000 65 A37 -0.01309 -0.00432 0.000001000.00000 66 A38 0.00298 -0.03011 0.000001000.00000 67 A39 0.14123 -0.15344 0.000001000.00000 68 A40 -0.02742 0.01442 0.000001000.00000 69 A41 0.02699 -0.00091 0.000001000.00000 70 A42 -0.06073 0.07429 0.000001000.00000 71 A43 0.02498 0.00114 0.000001000.00000 72 A44 -0.01523 -0.00204 0.000001000.00000 73 A45 -0.00983 0.00175 0.000001000.00000 74 A46 0.00245 -0.01474 0.000001000.00000 75 A47 0.02366 0.00650 0.000001000.00000 76 A48 -0.00973 -0.00409 0.000001000.00000 77 A49 -0.01351 -0.00240 0.000001000.00000 78 A50 0.01635 -0.01307 0.000001000.00000 79 A51 -0.05564 0.00100 0.000001000.00000 80 A52 0.14642 -0.05482 0.000001000.00000 81 A53 -0.02316 -0.00696 0.000001000.00000 82 A54 -0.05358 0.04213 0.000001000.00000 83 A55 0.01169 0.00405 0.000001000.00000 84 A56 -0.02494 0.05027 0.000001000.00000 85 A57 -0.14715 0.17651 0.000001000.00000 86 A58 -0.15385 0.09708 0.000001000.00000 87 A59 -0.03402 -0.03738 0.000001000.00000 88 A60 -0.05551 0.03021 0.000001000.00000 89 D1 0.08378 -0.10849 0.000001000.00000 90 D2 0.00994 -0.03152 0.000001000.00000 91 D3 -0.05375 0.03541 0.000001000.00000 92 D4 -0.01047 -0.04248 0.000001000.00000 93 D5 0.12416 -0.11819 0.000001000.00000 94 D6 0.05031 -0.04121 0.000001000.00000 95 D7 -0.01337 0.02571 0.000001000.00000 96 D8 0.02991 -0.05218 0.000001000.00000 97 D9 -0.00809 -0.00187 0.000001000.00000 98 D10 0.03223 -0.01471 0.000001000.00000 99 D11 -0.04561 0.00353 0.000001000.00000 100 D12 -0.00530 -0.00932 0.000001000.00000 101 D13 -0.04495 0.10339 0.000001000.00000 102 D14 -0.04311 0.07955 0.000001000.00000 103 D15 -0.03676 0.07510 0.000001000.00000 104 D16 0.00550 0.02616 0.000001000.00000 105 D17 0.00734 0.00232 0.000001000.00000 106 D18 0.01370 -0.00213 0.000001000.00000 107 D19 0.09130 -0.04598 0.000001000.00000 108 D20 0.09314 -0.06982 0.000001000.00000 109 D21 0.09949 -0.07427 0.000001000.00000 110 D22 0.02040 0.00944 0.000001000.00000 111 D23 0.02224 -0.01440 0.000001000.00000 112 D24 0.02859 -0.01885 0.000001000.00000 113 D25 0.07980 -0.00344 0.000001000.00000 114 D26 0.04552 0.00368 0.000001000.00000 115 D27 0.04054 0.01139 0.000001000.00000 116 D28 0.09308 -0.01796 0.000001000.00000 117 D29 0.05880 -0.01084 0.000001000.00000 118 D30 0.05382 -0.00314 0.000001000.00000 119 D31 0.08188 0.00550 0.000001000.00000 120 D32 0.04760 0.01262 0.000001000.00000 121 D33 0.04262 0.02032 0.000001000.00000 122 D34 0.04701 0.01838 0.000001000.00000 123 D35 0.02927 0.01152 0.000001000.00000 124 D36 0.05787 0.00434 0.000001000.00000 125 D37 -0.05711 0.00202 0.000001000.00000 126 D38 -0.05964 -0.00585 0.000001000.00000 127 D39 -0.04830 -0.00900 0.000001000.00000 128 D40 -0.06302 0.02011 0.000001000.00000 129 D41 -0.06555 0.01224 0.000001000.00000 130 D42 -0.05422 0.00908 0.000001000.00000 131 D43 -0.07106 0.02324 0.000001000.00000 132 D44 -0.07359 0.01536 0.000001000.00000 133 D45 -0.06225 0.01221 0.000001000.00000 134 D46 0.13749 -0.10105 0.000001000.00000 135 D47 0.07236 -0.05697 0.000001000.00000 136 D48 -0.00295 0.02151 0.000001000.00000 137 D49 0.07111 -0.01946 0.000001000.00000 138 D50 0.13716 -0.09231 0.000001000.00000 139 D51 0.07203 -0.04823 0.000001000.00000 140 D52 -0.00328 0.03025 0.000001000.00000 141 D53 0.07078 -0.01072 0.000001000.00000 142 D54 0.13921 -0.06725 0.000001000.00000 143 D55 0.07409 -0.02316 0.000001000.00000 144 D56 -0.00122 0.05531 0.000001000.00000 145 D57 0.07284 0.01434 0.000001000.00000 146 D58 -0.06248 -0.01925 0.000001000.00000 147 D59 -0.06499 -0.03197 0.000001000.00000 148 D60 -0.05571 -0.01587 0.000001000.00000 149 D61 -0.10649 0.10731 0.000001000.00000 150 D62 -0.14911 0.12438 0.000001000.00000 151 D63 -0.01670 0.05634 0.000001000.00000 152 D64 -0.05932 0.07341 0.000001000.00000 153 D65 0.03905 -0.01701 0.000001000.00000 154 D66 -0.00357 0.00006 0.000001000.00000 155 D67 -0.03668 0.06275 0.000001000.00000 156 D68 -0.07930 0.07982 0.000001000.00000 157 D69 0.02268 0.00785 0.000001000.00000 158 D70 -0.01936 -0.00518 0.000001000.00000 159 D71 0.03216 -0.01777 0.000001000.00000 160 D72 0.03938 -0.02365 0.000001000.00000 161 D73 -0.00266 -0.03669 0.000001000.00000 162 D74 0.04887 -0.04928 0.000001000.00000 163 D75 0.03705 -0.01696 0.000001000.00000 164 D76 -0.00499 -0.02999 0.000001000.00000 165 D77 0.04653 -0.04258 0.000001000.00000 166 D78 0.05884 -0.02986 0.000001000.00000 167 D79 -0.03577 -0.01188 0.000001000.00000 168 D80 0.05074 -0.04391 0.000001000.00000 169 D81 -0.04387 -0.02593 0.000001000.00000 170 D82 0.03317 -0.02940 0.000001000.00000 171 D83 -0.06145 -0.01141 0.000001000.00000 172 D84 -0.01768 -0.01760 0.000001000.00000 173 D85 -0.02000 0.00684 0.000001000.00000 174 D86 -0.00962 0.01334 0.000001000.00000 175 D87 -0.01194 0.03779 0.000001000.00000 176 D88 0.14297 -0.20047 0.000001000.00000 177 D89 0.14065 -0.17602 0.000001000.00000 178 D90 -0.03926 -0.01066 0.000001000.00000 179 D91 0.02574 -0.00324 0.000001000.00000 180 D92 0.14570 -0.07715 0.000001000.00000 181 D93 -0.06454 -0.02197 0.000001000.00000 182 D94 0.00046 -0.01454 0.000001000.00000 183 D95 0.12042 -0.08846 0.000001000.00000 184 D96 -0.19775 0.17884 0.000001000.00000 185 D97 -0.13275 0.18626 0.000001000.00000 186 D98 -0.01279 0.11235 0.000001000.00000 187 D99 -0.07168 0.09832 0.000001000.00000 188 D100 0.09366 -0.13312 0.000001000.00000 189 D101 0.01462 -0.00629 0.000001000.00000 190 D102 0.01683 -0.02530 0.000001000.00000 191 D103 -0.01351 -0.00268 0.000001000.00000 192 D104 -0.03024 -0.00342 0.000001000.00000 193 D105 0.02385 0.02809 0.000001000.00000 194 D106 0.00801 0.01074 0.000001000.00000 195 D107 -0.12280 0.09170 0.000001000.00000 196 D108 0.04513 0.02903 0.000001000.00000 197 D109 0.02929 0.01168 0.000001000.00000 198 D110 -0.10153 0.09264 0.000001000.00000 199 D111 -0.12530 0.05185 0.000001000.00000 200 D112 -0.20917 0.03632 0.000001000.00000 201 D113 0.02019 -0.02937 0.000001000.00000 202 D114 -0.06368 -0.04490 0.000001000.00000 203 D115 0.05108 0.01701 0.000001000.00000 204 D116 0.22692 -0.06442 0.000001000.00000 RFO step: Lambda0=5.685898903D-05 Lambda=-3.97589754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05753280 RMS(Int)= 0.00268287 Iteration 2 RMS(Cart)= 0.00299910 RMS(Int)= 0.00086447 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00086445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67139 -0.02044 0.00000 -0.03604 -0.03520 2.63619 R2 2.65205 -0.00495 0.00000 -0.00809 -0.00693 2.64512 R3 2.07861 -0.00171 0.00000 0.00077 0.00077 2.07938 R4 2.79849 0.00319 0.00000 0.01427 0.01453 2.81302 R5 4.12614 -0.00095 0.00000 -0.01054 -0.01086 4.11528 R6 2.08071 0.00077 0.00000 0.00080 0.00080 2.08151 R7 4.59163 0.00087 0.00000 -0.02325 -0.02343 4.56819 R8 2.87010 0.00265 0.00000 0.00768 0.00748 2.87758 R9 2.13012 0.00024 0.00000 -0.00072 -0.00072 2.12941 R10 2.11923 0.00009 0.00000 0.00033 0.00033 2.11955 R11 2.84510 -0.00853 0.00000 -0.02185 -0.02319 2.82191 R12 2.12435 -0.00043 0.00000 0.00223 0.00223 2.12658 R13 2.13486 -0.00290 0.00000 -0.01117 -0.00990 2.12496 R14 2.64516 -0.00855 0.00000 -0.01291 -0.01266 2.63251 R15 4.05538 0.00002 0.00000 0.02288 0.02175 4.07713 R16 2.08286 -0.00024 0.00000 0.00100 0.00100 2.08385 R17 4.45890 -0.00058 0.00000 0.05058 0.04964 4.50854 R18 2.08166 -0.00105 0.00000 -0.00111 -0.00111 2.08055 R19 2.80307 0.00086 0.00000 0.00634 0.00640 2.80947 R20 2.63527 0.00895 0.00000 0.01769 0.01679 2.65206 R21 2.05599 0.00241 0.00000 0.00629 0.00656 2.06255 R22 2.67635 -0.00295 0.00000 -0.00827 -0.00819 2.66816 R23 2.30682 -0.00212 0.00000 -0.00024 -0.00024 2.30658 R24 2.66825 -0.00314 0.00000 -0.00598 -0.00600 2.66225 R25 2.82037 0.00198 0.00000 -0.00201 -0.00209 2.81828 R26 2.30686 -0.00186 0.00000 -0.00025 -0.00025 2.30662 R27 2.07239 -0.00126 0.00000 -0.00392 -0.00366 2.06873 R28 4.18497 0.00047 0.00000 0.03130 0.03300 4.21797 A1 2.03507 0.00562 0.00000 0.02094 0.02050 2.05557 A2 2.12353 -0.00354 0.00000 -0.01031 -0.01011 2.11342 A3 2.11281 -0.00198 0.00000 -0.01161 -0.01142 2.10140 A4 2.08497 -0.00334 0.00000 -0.00595 -0.00616 2.07881 A5 1.70852 0.00054 0.00000 -0.00831 -0.00752 1.70100 A6 2.07917 0.00149 0.00000 0.01565 0.01575 2.09492 A7 2.17035 0.00097 0.00000 -0.00098 -0.00123 2.16912 A8 1.65908 0.00025 0.00000 -0.00272 -0.00431 1.65477 A9 2.04972 0.00171 0.00000 -0.00903 -0.00872 2.04100 A10 1.38557 0.00075 0.00000 0.02214 0.02159 1.40715 A11 1.69277 -0.00045 0.00000 0.00905 0.00926 1.70203 A12 1.48902 -0.00082 0.00000 -0.02646 -0.02596 1.46306 A13 1.96109 -0.00105 0.00000 0.01808 0.01562 1.97671 A14 1.86753 0.00090 0.00000 0.00015 0.00104 1.86857 A15 1.93973 -0.00008 0.00000 -0.01002 -0.00942 1.93031 A16 1.90853 -0.00112 0.00000 -0.00696 -0.00633 1.90220 A17 1.92433 0.00148 0.00000 -0.00353 -0.00265 1.92168 A18 1.85869 -0.00013 0.00000 0.00147 0.00103 1.85972 A19 1.97759 -0.00041 0.00000 0.00472 0.00333 1.98091 A20 1.90657 -0.00032 0.00000 -0.00074 -0.00069 1.90588 A21 1.90992 0.00109 0.00000 0.00236 0.00419 1.91411 A22 1.89393 -0.00045 0.00000 -0.01189 -0.01097 1.88296 A23 1.90972 0.00018 0.00000 0.01100 0.00918 1.91891 A24 1.86255 -0.00009 0.00000 -0.00627 -0.00587 1.85667 A25 2.12116 -0.00142 0.00000 -0.01348 -0.01309 2.10806 A26 1.64283 0.00193 0.00000 0.01096 0.00899 1.65183 A27 2.01354 -0.00016 0.00000 0.00460 0.00459 2.01813 A28 1.51008 0.00172 0.00000 -0.01914 -0.02039 1.48969 A29 1.66504 -0.00076 0.00000 0.00380 0.00480 1.66984 A30 2.08718 0.00148 0.00000 0.00853 0.00846 2.09565 A31 2.12478 -0.00077 0.00000 0.01012 0.00951 2.13428 A32 1.73317 -0.00092 0.00000 -0.01474 -0.01452 1.71864 A33 1.37308 -0.00061 0.00000 0.01382 0.01451 1.38759 A34 2.06669 0.00070 0.00000 0.00263 0.00155 2.06824 A35 2.10362 -0.00058 0.00000 -0.00629 -0.00584 2.09778 A36 2.09994 -0.00013 0.00000 0.00275 0.00330 2.10324 A37 1.65236 0.00185 0.00000 0.03465 0.03589 1.68824 A38 1.90376 -0.00184 0.00000 -0.00760 -0.00910 1.89466 A39 1.56083 0.00036 0.00000 -0.00898 -0.00896 1.55187 A40 1.89412 -0.00387 0.00000 -0.01957 -0.01953 1.87458 A41 2.11563 0.00161 0.00000 0.00431 0.00391 2.11954 A42 2.18419 0.00224 0.00000 0.00899 0.00944 2.19363 A43 1.88418 0.00329 0.00000 0.01418 0.01405 1.89823 A44 2.36574 -0.00119 0.00000 -0.00892 -0.00892 2.35682 A45 2.03245 -0.00203 0.00000 -0.00463 -0.00461 2.02783 A46 1.88687 0.00053 0.00000 -0.00210 -0.00233 1.88454 A47 1.90016 0.00137 0.00000 0.00162 0.00130 1.90146 A48 2.03281 -0.00169 0.00000 -0.00241 -0.00231 2.03050 A49 2.34996 0.00033 0.00000 0.00114 0.00125 2.35120 A50 1.83416 -0.00141 0.00000 0.02146 0.02028 1.85444 A51 1.85700 0.00114 0.00000 -0.05613 -0.05521 1.80179 A52 1.51967 -0.00004 0.00000 0.01698 0.01700 1.53666 A53 1.85846 -0.00134 0.00000 0.00677 0.00704 1.86550 A54 2.22072 0.00141 0.00000 -0.01033 -0.01079 2.20993 A55 2.07777 0.00025 0.00000 0.00935 0.00984 2.08762 A56 1.81760 0.00050 0.00000 -0.02238 -0.02624 1.79136 A57 1.11652 -0.00085 0.00000 0.00496 0.00484 1.12136 A58 1.13923 0.00029 0.00000 -0.01050 -0.01070 1.12853 A59 0.98270 -0.00243 0.00000 -0.01357 -0.01423 0.96847 A60 1.66422 -0.00040 0.00000 0.07067 0.06572 1.72994 D1 0.63242 -0.00097 0.00000 -0.02089 -0.02140 0.61102 D2 -1.11989 -0.00076 0.00000 -0.01126 -0.01043 -1.13032 D3 -2.91030 -0.00095 0.00000 -0.02107 -0.02097 -2.93128 D4 -1.06860 -0.00009 0.00000 -0.04624 -0.04565 -1.11426 D5 -2.67187 -0.00045 0.00000 -0.02854 -0.02930 -2.70118 D6 1.85900 -0.00025 0.00000 -0.01891 -0.01833 1.84067 D7 0.06859 -0.00043 0.00000 -0.02872 -0.02888 0.03972 D8 1.91029 0.00043 0.00000 -0.05389 -0.05356 1.85673 D9 0.03817 0.00026 0.00000 -0.01724 -0.01731 0.02087 D10 3.00825 0.00023 0.00000 -0.02297 -0.02337 2.98488 D11 -2.94179 -0.00009 0.00000 -0.00974 -0.00956 -2.95135 D12 0.02828 -0.00012 0.00000 -0.01548 -0.01563 0.01266 D13 -0.77278 0.00144 0.00000 0.08973 0.08994 -0.68284 D14 1.32215 0.00002 0.00000 0.09194 0.09213 1.41427 D15 -2.93849 0.00034 0.00000 0.08850 0.08901 -2.84949 D16 1.00784 0.00150 0.00000 0.07715 0.07738 1.08522 D17 3.10277 0.00009 0.00000 0.07936 0.07957 -3.10085 D18 -1.15787 0.00041 0.00000 0.07592 0.07645 -1.08143 D19 2.76328 0.00144 0.00000 0.08432 0.08398 2.84726 D20 -1.42498 0.00003 0.00000 0.08653 0.08617 -1.33881 D21 0.59757 0.00035 0.00000 0.08309 0.08305 0.68062 D22 1.38459 0.00247 0.00000 0.09996 0.09952 1.48412 D23 -2.80367 0.00106 0.00000 0.10217 0.10171 -2.70195 D24 -0.78112 0.00138 0.00000 0.09873 0.09859 -0.68253 D25 -1.11953 0.00063 0.00000 0.07025 0.06981 -1.04973 D26 0.82551 -0.00322 0.00000 0.06138 0.06098 0.88648 D27 3.04692 -0.00109 0.00000 0.06541 0.06526 3.11218 D28 3.05683 0.00391 0.00000 0.07848 0.07836 3.13519 D29 -1.28131 0.00006 0.00000 0.06960 0.06953 -1.21178 D30 0.94010 0.00219 0.00000 0.07363 0.07381 1.01392 D31 0.98887 0.00219 0.00000 0.08669 0.08655 1.07542 D32 2.93391 -0.00166 0.00000 0.07782 0.07772 3.01163 D33 -1.12786 0.00047 0.00000 0.08185 0.08200 -1.04585 D34 -0.11366 -0.00138 0.00000 0.07858 0.07836 -0.03529 D35 -2.18284 0.00204 0.00000 0.07103 0.07139 -2.11145 D36 2.02231 0.00020 0.00000 0.07789 0.07828 2.10058 D37 0.26790 0.00029 0.00000 -0.10795 -0.10839 0.15951 D38 2.38152 -0.00079 0.00000 -0.12052 -0.12067 2.26085 D39 -1.86841 -0.00046 0.00000 -0.12714 -0.12576 -1.99417 D40 -1.80308 0.00056 0.00000 -0.11484 -0.11526 -1.91834 D41 0.31055 -0.00052 0.00000 -0.12741 -0.12754 0.18300 D42 2.34380 -0.00019 0.00000 -0.13403 -0.13263 2.21117 D43 2.44213 0.00052 0.00000 -0.11048 -0.11128 2.33085 D44 -1.72743 -0.00056 0.00000 -0.12304 -0.12356 -1.85099 D45 0.30582 -0.00022 0.00000 -0.12966 -0.12865 0.17717 D46 0.35180 -0.00129 0.00000 0.08485 0.08398 0.43579 D47 -1.37459 -0.00137 0.00000 0.07569 0.07498 -1.29961 D48 3.12255 -0.00127 0.00000 0.08591 0.08593 -3.07471 D49 -1.83902 -0.00105 0.00000 0.09091 0.09096 -1.74806 D50 -1.76892 -0.00029 0.00000 0.09114 0.09046 -1.67847 D51 2.78787 -0.00037 0.00000 0.08198 0.08146 2.86933 D52 1.00183 -0.00027 0.00000 0.09220 0.09240 1.09423 D53 2.32344 -0.00005 0.00000 0.09720 0.09744 2.42088 D54 2.48823 -0.00003 0.00000 0.09923 0.09861 2.58684 D55 0.76183 -0.00011 0.00000 0.09008 0.08961 0.85145 D56 -1.02421 -0.00002 0.00000 0.10029 0.10056 -0.92365 D57 0.29740 0.00020 0.00000 0.10530 0.10560 0.40300 D58 1.84917 0.00012 0.00000 -0.10068 -0.10193 1.74724 D59 -0.32719 -0.00022 0.00000 -0.11560 -0.11530 -0.44249 D60 -2.37308 0.00027 0.00000 -0.10382 -0.10383 -2.47691 D61 -0.53560 -0.00081 0.00000 -0.02181 -0.02115 -0.55675 D62 2.77713 -0.00073 0.00000 -0.01516 -0.01414 2.76300 D63 1.17850 0.00074 0.00000 -0.00886 -0.00997 1.16853 D64 -1.79194 0.00082 0.00000 -0.00222 -0.00296 -1.79490 D65 2.99207 -0.00045 0.00000 -0.02183 -0.02210 2.96997 D66 0.02162 -0.00037 0.00000 -0.01519 -0.01509 0.00653 D67 1.33556 -0.00016 0.00000 -0.05225 -0.05347 1.28208 D68 -1.63489 -0.00008 0.00000 -0.04561 -0.04646 -1.68135 D69 0.93292 0.00143 0.00000 0.06615 0.06653 0.99945 D70 2.89963 -0.00021 0.00000 0.05970 0.05972 2.95935 D71 -1.29869 0.00016 0.00000 0.06872 0.06909 -1.22960 D72 -1.20063 0.00268 0.00000 0.07755 0.07765 -1.12298 D73 0.76608 0.00104 0.00000 0.07110 0.07084 0.83693 D74 2.85095 0.00141 0.00000 0.08012 0.08021 2.93116 D75 2.96721 0.00153 0.00000 0.07087 0.07078 3.03798 D76 -1.34927 -0.00011 0.00000 0.06442 0.06397 -1.28530 D77 0.73560 0.00027 0.00000 0.07344 0.07334 0.80894 D78 1.84559 0.00102 0.00000 0.06669 0.06639 1.91198 D79 -0.17027 -0.00013 0.00000 -0.05777 -0.05707 -0.22734 D80 -0.34210 0.00182 0.00000 0.09329 0.09369 -0.24841 D81 -2.35796 0.00067 0.00000 -0.03118 -0.02977 -2.38773 D82 -2.40013 0.00052 0.00000 0.07399 0.07371 -2.32642 D83 1.86720 -0.00063 0.00000 -0.05048 -0.04975 1.81744 D84 1.94983 -0.00268 0.00000 -0.01555 -0.01662 1.93321 D85 -1.23848 -0.00079 0.00000 0.00273 0.00174 -1.23673 D86 -0.00347 -0.00056 0.00000 -0.01666 -0.01615 -0.01962 D87 3.09141 0.00133 0.00000 0.00162 0.00221 3.09362 D88 -2.72471 -0.00096 0.00000 -0.00452 -0.00464 -2.72935 D89 0.37017 0.00093 0.00000 0.01376 0.01372 0.38389 D90 0.21358 0.00102 0.00000 -0.07752 -0.07815 0.13543 D91 -1.75210 0.00091 0.00000 -0.02662 -0.02774 -1.77984 D92 1.92327 0.00038 0.00000 -0.04188 -0.04382 1.87945 D93 1.99268 0.00072 0.00000 -0.04959 -0.04947 1.94321 D94 0.02700 0.00061 0.00000 0.00132 0.00094 0.02794 D95 -2.58082 0.00008 0.00000 -0.01394 -0.01514 -2.59596 D96 -1.58987 0.00086 0.00000 -0.06415 -0.06373 -1.65360 D97 2.72763 0.00075 0.00000 -0.01325 -0.01332 2.71431 D98 0.11982 0.00021 0.00000 -0.02850 -0.02940 0.09041 D99 -1.66014 -0.00246 0.00000 -0.03528 -0.03679 -1.69693 D100 1.97438 -0.00139 0.00000 -0.01378 -0.01564 1.95874 D101 -0.02315 0.00020 0.00000 0.02569 0.02531 0.00216 D102 -3.12821 -0.00128 0.00000 0.01165 0.01110 -3.11711 D103 0.03999 0.00024 0.00000 -0.02513 -0.02478 0.01521 D104 -3.08089 -0.00033 0.00000 -0.03966 -0.03900 -3.11989 D105 -1.99182 0.00112 0.00000 0.01164 0.01250 -1.97933 D106 -0.04194 -0.00055 0.00000 0.01437 0.01440 -0.02754 D107 2.61788 0.00041 0.00000 0.02105 0.02170 2.63958 D108 1.12371 0.00180 0.00000 0.02985 0.03037 1.15408 D109 3.07359 0.00013 0.00000 0.03259 0.03228 3.10586 D110 -0.54977 0.00109 0.00000 0.03927 0.03958 -0.51020 D111 -1.86349 0.00156 0.00000 -0.03862 -0.03675 -1.90023 D112 -1.00899 -0.00097 0.00000 -0.10961 -0.11123 -1.12023 D113 1.87018 0.00132 0.00000 -0.05384 -0.05281 1.81737 D114 2.72467 -0.00122 0.00000 -0.12482 -0.12729 2.59737 D115 0.23460 -0.00016 0.00000 0.07810 0.07611 0.31071 D116 -0.73281 0.00050 0.00000 0.16165 0.16254 -0.57028 Item Value Threshold Converged? Maximum Force 0.020435 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.231914 0.001800 NO RMS Displacement 0.057332 0.001200 NO Predicted change in Energy=-2.727726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341476 -0.614661 0.532610 2 6 0 1.317626 -1.355972 -0.133455 3 6 0 2.716479 -0.847956 -0.165355 4 6 0 2.803975 0.661756 -0.343915 5 6 0 1.484187 1.351740 -0.234396 6 6 0 0.439099 0.780972 0.488541 7 6 0 0.839494 -0.701533 -2.154724 8 6 0 -0.560869 -1.200495 -2.172713 9 8 0 -1.437385 -0.093583 -2.171455 10 6 0 -0.656804 1.079104 -2.156429 11 6 0 0.785720 0.700769 -2.169154 12 1 0 -0.560672 -1.097243 0.937628 13 1 0 1.175246 -2.436313 -0.294270 14 1 0 3.192835 -1.129264 0.816328 15 1 0 3.306174 -1.365770 -0.966703 16 1 0 3.483760 1.088884 0.444654 17 1 0 3.279658 0.898763 -1.334878 18 1 0 1.496747 2.438095 -0.423301 19 1 0 -0.382904 1.405875 0.870589 20 1 0 1.665780 -1.310845 -2.525212 21 8 0 -1.084665 -2.302281 -2.211964 22 8 0 -1.267303 2.135732 -2.129679 23 1 0 1.518537 1.377749 -2.619824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395011 0.000000 3 C 2.486408 1.488586 0.000000 4 C 2.908856 2.514906 1.522751 0.000000 5 C 2.400171 2.714707 2.522295 1.493289 0.000000 6 C 1.399737 2.392743 2.875317 2.509947 1.393062 7 C 2.734472 2.177712 2.738997 2.999463 2.884306 8 C 2.911391 2.776957 3.859375 4.258480 3.801740 9 O 3.278390 3.652008 4.674196 4.679699 3.791667 10 C 3.331116 3.731004 4.365430 3.928916 2.890049 11 C 3.037637 2.942308 3.184586 2.721465 2.157523 12 H 1.100361 2.177651 3.466761 4.007153 3.398912 13 H 2.167330 1.101486 2.216957 3.500466 3.801102 14 H 2.911282 2.114212 1.126833 2.169132 3.190436 15 H 3.406104 2.156089 1.121619 2.179663 3.352726 16 H 3.575437 3.317177 2.170756 1.125338 2.128026 17 H 3.796167 3.221306 2.176231 1.124479 2.154058 18 H 3.401137 3.809335 3.514600 2.206927 1.102728 19 H 2.172906 3.395248 3.969775 3.490692 2.170242 20 H 3.404222 2.417384 2.624340 3.153522 3.517126 21 O 3.523440 3.314620 4.555477 5.234181 4.884838 22 O 4.152182 4.781084 5.350840 4.683680 3.431827 23 H 3.910628 3.700760 3.523244 2.710121 2.385817 6 7 8 9 10 6 C 0.000000 7 C 3.056958 0.000000 8 C 3.465317 1.486708 0.000000 9 O 3.370700 2.356706 1.411927 0.000000 10 C 2.878499 2.325850 2.281675 1.408803 0.000000 11 C 2.681402 1.403407 2.329833 2.360762 1.491367 12 H 2.174606 3.417556 3.112054 3.382655 3.784034 13 H 3.391995 2.565830 2.840755 3.979705 4.379749 14 H 3.367419 3.814227 4.798931 5.606998 5.341713 15 H 3.866051 2.817289 4.054108 5.056802 4.806043 16 H 3.060506 4.117585 5.333937 5.697361 4.889785 17 H 3.377500 3.031089 4.456288 4.892353 4.025321 18 H 2.167055 3.645143 4.531397 4.251419 3.080320 19 H 1.100979 3.884321 4.010801 3.551667 3.056900 20 H 3.868223 1.091454 2.257077 3.352090 3.352947 21 O 4.372761 2.503609 1.220588 2.237052 3.408799 22 O 3.406209 3.534019 3.410471 2.236184 1.220609 23 H 3.344138 2.236254 3.342331 3.332166 2.244111 11 12 13 14 15 11 C 0.000000 12 H 3.833759 0.000000 13 H 3.675351 2.514774 0.000000 14 H 4.249274 3.755603 2.648108 0.000000 15 H 3.474069 4.318690 2.477718 1.802216 0.000000 16 H 3.776512 4.623808 4.278114 2.267810 2.837039 17 H 2.637223 4.888400 4.078498 2.957722 2.294420 18 H 2.563564 4.310883 4.886703 4.139982 4.247199 19 H 3.332100 2.510318 4.306639 4.383582 4.966584 20 H 2.224382 4.122374 2.546449 3.678418 2.263373 21 O 3.538147 3.412713 2.966937 5.370618 4.659099 22 O 2.505111 4.512186 5.498943 6.263545 5.876199 23 H 1.094726 4.806678 4.480304 4.571163 3.668153 16 17 18 19 20 16 H 0.000000 17 H 1.801259 0.000000 18 H 2.553808 2.525726 0.000000 19 H 3.902947 4.305300 2.504539 0.000000 20 H 4.228931 2.983935 4.301296 4.807197 0.000000 21 O 6.279182 5.482999 5.686314 4.872886 2.940411 22 O 5.504151 4.778772 3.262379 3.211925 4.542941 23 H 3.651927 2.232054 2.439164 3.974827 2.694285 21 22 23 21 O 0.000000 22 O 4.442532 0.000000 23 H 4.526106 2.928427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812563 -0.550356 -1.493532 2 6 0 -1.253694 -1.321386 -0.417906 3 6 0 -2.405568 -0.840779 0.393322 4 6 0 -2.389747 0.663733 0.627771 5 6 0 -1.354461 1.380544 -0.174899 6 6 0 -0.878712 0.842208 -1.368414 7 6 0 0.256846 -0.692421 1.019140 8 6 0 1.437469 -1.164798 0.248885 9 8 0 2.160280 -0.041496 -0.208580 10 6 0 1.493592 1.116164 0.238719 11 6 0 0.300501 0.710204 1.036155 12 1 0 -0.280989 -1.008671 -2.340981 13 1 0 -1.039146 -2.401393 -0.389158 14 1 0 -3.342970 -1.114387 -0.168966 15 1 0 -2.451273 -1.383311 1.373934 16 1 0 -3.394716 1.091161 0.356242 17 1 0 -2.240615 0.874724 1.722164 18 1 0 -1.267695 2.463090 0.016347 19 1 0 -0.408487 1.489095 -2.125104 20 1 0 -0.223435 -1.323608 1.768943 21 8 0 1.902999 -2.256894 -0.034740 22 8 0 1.980884 2.184554 -0.094413 23 1 0 -0.065965 1.365309 1.833003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565967 0.8590028 0.6518272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6777624808 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.012921 0.000589 -0.006436 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508194456055E-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 6 0.002948141 -0.000098211 -0.002899262 2 6 -0.003013179 0.001123191 0.003542540 3 6 0.000675966 0.000599722 0.000234617 4 6 -0.001026070 0.000459251 -0.000500187 5 6 0.000567790 -0.000682070 0.001910420 6 6 0.001136121 0.000068712 -0.000446943 7 6 0.000074103 -0.002942913 -0.000796266 8 6 -0.001185280 0.001695268 -0.002172605 9 8 0.000595022 -0.000527122 0.000623782 10 6 -0.000792687 -0.000280549 0.001782804 11 6 -0.000077979 0.003456794 -0.002460896 12 1 0.000176298 0.000034552 -0.000317258 13 1 0.000383629 -0.000405968 0.000137252 14 1 0.000356058 -0.000205953 -0.000231120 15 1 -0.000260204 0.000175201 -0.000333770 16 1 -0.000303971 -0.000143546 0.000235773 17 1 -0.000456129 0.000312379 0.000944295 18 1 -0.000591494 -0.000221961 0.000038373 19 1 0.000252677 -0.000069094 0.000288915 20 1 -0.000053507 -0.001293040 -0.000303670 21 8 0.000215154 0.000390620 0.000821493 22 8 0.000126848 -0.000640179 -0.001071769 23 1 0.000252694 -0.000805083 0.000973483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542540 RMS 0.001193111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003364616 RMS 0.000461368 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 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04033 -0.00001 0.00279 0.00593 0.00748 Eigenvalues --- 0.00822 0.01000 0.01154 0.01493 0.01597 Eigenvalues --- 0.01839 0.01983 0.02058 0.02201 0.02317 Eigenvalues --- 0.02505 0.02819 0.02918 0.03278 0.03315 Eigenvalues --- 0.03401 0.03475 0.03630 0.03791 0.04009 Eigenvalues --- 0.04128 0.04350 0.05104 0.05346 0.06813 Eigenvalues --- 0.07349 0.07951 0.09492 0.09854 0.09969 Eigenvalues --- 0.10864 0.13266 0.13847 0.15494 0.20022 Eigenvalues --- 0.23944 0.25106 0.25792 0.28119 0.28999 Eigenvalues --- 0.31189 0.31431 0.32275 0.32665 0.33127 Eigenvalues --- 0.33825 0.35384 0.35620 0.36065 0.36357 Eigenvalues --- 0.37411 0.38712 0.41735 0.45747 0.52237 Eigenvalues --- 0.63830 1.16275 1.172711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D88 D97 1 0.48767 0.39597 0.21125 -0.19177 0.17669 A57 D89 D96 A39 R7 1 0.17466 -0.17320 0.17073 -0.15069 0.14344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04825 -0.05962 0.00157 -0.04033 2 R2 -0.02946 0.06472 0.00039 -0.00001 3 R3 -0.00301 0.00253 -0.00101 0.00279 4 R4 0.01264 -0.01473 0.00046 0.00593 5 R5 -0.34392 0.48767 0.00049 0.00748 6 R6 0.00746 -0.00524 0.00011 0.00822 7 R7 -0.03454 0.14344 0.00052 0.01000 8 R8 -0.01405 -0.00775 -0.00017 0.01154 9 R9 -0.00338 0.00277 0.00020 0.01493 10 R10 -0.00107 -0.00136 -0.00053 0.01597 11 R11 0.00044 -0.00379 0.00063 0.01839 12 R12 -0.00272 0.00411 -0.00016 0.01983 13 R13 -0.01807 0.01633 -0.00036 0.02058 14 R14 0.04515 -0.07934 0.00007 0.02201 15 R15 -0.33658 0.39597 -0.00022 0.02317 16 R16 0.00692 -0.00737 0.00011 0.02505 17 R17 -0.01504 0.21125 0.00087 0.02819 18 R18 -0.00328 0.00394 0.00032 0.02918 19 R19 0.01480 0.00447 0.00053 0.03278 20 R20 0.09731 -0.06993 0.00022 0.03315 21 R21 0.01231 -0.02709 0.00007 0.03401 22 R22 -0.01733 -0.01424 0.00032 0.03475 23 R23 -0.00037 -0.00048 -0.00009 0.03630 24 R24 -0.01573 0.00157 0.00030 0.03791 25 R25 0.01298 0.01111 0.00038 0.04009 26 R26 -0.00038 -0.00180 0.00051 0.04128 27 R27 0.02007 -0.05769 0.00029 0.04350 28 R28 0.18517 0.05593 -0.00006 0.05104 29 A1 -0.01146 0.00880 0.00049 0.05346 30 A2 -0.00576 0.01650 0.00015 0.06813 31 A3 0.02383 -0.02665 -0.00005 0.07349 32 A4 -0.02985 0.03787 -0.00009 0.07951 33 A5 0.02416 -0.05085 -0.00036 0.09492 34 A6 -0.01768 0.02347 0.00008 0.09854 35 A7 0.03274 -0.07440 -0.00008 0.09969 36 A8 0.06340 -0.04617 0.00058 0.10864 37 A9 -0.00685 -0.00780 0.00073 0.13266 38 A10 0.06847 -0.02834 0.00107 0.13847 39 A11 0.05214 -0.03992 -0.00107 0.15494 40 A12 0.03485 -0.03565 0.00160 0.20022 41 A13 -0.01496 0.02129 0.00135 0.23944 42 A14 0.00946 -0.01305 -0.00167 0.25106 43 A15 -0.00528 -0.00217 -0.00060 0.25792 44 A16 0.00400 -0.02209 -0.00084 0.28119 45 A17 0.00400 0.01011 0.00089 0.28999 46 A18 0.00426 0.00372 0.00021 0.31189 47 A19 0.00055 0.00007 -0.00042 0.31431 48 A20 0.00158 -0.00510 -0.00015 0.32275 49 A21 0.00816 0.03088 -0.00048 0.32665 50 A22 -0.00055 -0.00293 0.00056 0.33127 51 A23 -0.01679 -0.00981 0.00173 0.33825 52 A24 0.00751 -0.01482 -0.00012 0.35384 53 A25 -0.03175 0.04163 0.00026 0.35620 54 A26 0.06751 -0.03669 0.00049 0.36065 55 A27 -0.00704 -0.01119 0.00057 0.36357 56 A28 0.04775 -0.01501 0.00016 0.37411 57 A29 0.02953 -0.02763 -0.00172 0.38712 58 A30 -0.01427 0.01267 0.00033 0.41735 59 A31 0.04283 -0.07074 -0.00366 0.45747 60 A32 0.04636 -0.05171 0.00079 0.52237 61 A33 0.04979 -0.03442 -0.00113 0.63830 62 A34 -0.01795 0.00803 -0.00008 1.16275 63 A35 0.02654 -0.02553 -0.00088 1.17271 64 A36 -0.00133 0.01525 0.000001000.00000 65 A37 -0.00593 -0.00606 0.000001000.00000 66 A38 0.00425 -0.02724 0.000001000.00000 67 A39 0.14372 -0.15069 0.000001000.00000 68 A40 -0.02445 0.01991 0.000001000.00000 69 A41 0.01930 -0.00048 0.000001000.00000 70 A42 -0.06412 0.07001 0.000001000.00000 71 A43 0.02165 -0.00307 0.000001000.00000 72 A44 -0.01372 0.00058 0.000001000.00000 73 A45 -0.00805 0.00288 0.000001000.00000 74 A46 0.00421 -0.01509 0.000001000.00000 75 A47 0.02095 0.00669 0.000001000.00000 76 A48 -0.00812 -0.00328 0.000001000.00000 77 A49 -0.01271 -0.00342 0.000001000.00000 78 A50 0.01333 -0.01297 0.000001000.00000 79 A51 -0.03481 0.00253 0.000001000.00000 80 A52 0.14734 -0.06201 0.000001000.00000 81 A53 -0.02226 -0.00782 0.000001000.00000 82 A54 -0.06125 0.04855 0.000001000.00000 83 A55 0.01179 0.00007 0.000001000.00000 84 A56 -0.03085 0.04491 0.000001000.00000 85 A57 -0.15194 0.17466 0.000001000.00000 86 A58 -0.15666 0.10167 0.000001000.00000 87 A59 -0.02712 -0.03567 0.000001000.00000 88 A60 -0.08144 0.04469 0.000001000.00000 89 D1 0.09845 -0.11097 0.000001000.00000 90 D2 0.01709 -0.03587 0.000001000.00000 91 D3 -0.05507 0.03690 0.000001000.00000 92 D4 0.00500 -0.05137 0.000001000.00000 93 D5 0.14438 -0.12254 0.000001000.00000 94 D6 0.06302 -0.04743 0.000001000.00000 95 D7 -0.00914 0.02533 0.000001000.00000 96 D8 0.05093 -0.06294 0.000001000.00000 97 D9 -0.00597 -0.00342 0.000001000.00000 98 D10 0.03964 -0.01596 0.000001000.00000 99 D11 -0.04858 0.00368 0.000001000.00000 100 D12 -0.00298 -0.00886 0.000001000.00000 101 D13 -0.07086 0.11145 0.000001000.00000 102 D14 -0.06854 0.08801 0.000001000.00000 103 D15 -0.06089 0.08392 0.000001000.00000 104 D16 -0.01163 0.03287 0.000001000.00000 105 D17 -0.00931 0.00943 0.000001000.00000 106 D18 -0.00166 0.00534 0.000001000.00000 107 D19 0.08023 -0.03860 0.000001000.00000 108 D20 0.08255 -0.06204 0.000001000.00000 109 D21 0.09020 -0.06613 0.000001000.00000 110 D22 0.00014 0.01614 0.000001000.00000 111 D23 0.00246 -0.00731 0.000001000.00000 112 D24 0.01011 -0.01139 0.000001000.00000 113 D25 0.06066 0.00560 0.000001000.00000 114 D26 0.03281 0.01782 0.000001000.00000 115 D27 0.02327 0.02550 0.000001000.00000 116 D28 0.07430 -0.01506 0.000001000.00000 117 D29 0.04645 -0.00285 0.000001000.00000 118 D30 0.03691 0.00484 0.000001000.00000 119 D31 0.06035 0.00849 0.000001000.00000 120 D32 0.03250 0.02071 0.000001000.00000 121 D33 0.02296 0.02839 0.000001000.00000 122 D34 0.02725 0.03216 0.000001000.00000 123 D35 0.01055 0.01929 0.000001000.00000 124 D36 0.04089 0.01249 0.000001000.00000 125 D37 -0.03879 -0.00765 0.000001000.00000 126 D38 -0.03800 -0.01495 0.000001000.00000 127 D39 -0.02347 -0.01826 0.000001000.00000 128 D40 -0.04397 0.01040 0.000001000.00000 129 D41 -0.04318 0.00310 0.000001000.00000 130 D42 -0.02865 -0.00021 0.000001000.00000 131 D43 -0.05369 0.01301 0.000001000.00000 132 D44 -0.05291 0.00571 0.000001000.00000 133 D45 -0.03837 0.00240 0.000001000.00000 134 D46 0.13280 -0.09666 0.000001000.00000 135 D47 0.06209 -0.04901 0.000001000.00000 136 D48 -0.02295 0.02976 0.000001000.00000 137 D49 0.05920 -0.01450 0.000001000.00000 138 D50 0.13083 -0.08820 0.000001000.00000 139 D51 0.06012 -0.04055 0.000001000.00000 140 D52 -0.02492 0.03822 0.000001000.00000 141 D53 0.05723 -0.00604 0.000001000.00000 142 D54 0.13113 -0.06372 0.000001000.00000 143 D55 0.06042 -0.01606 0.000001000.00000 144 D56 -0.02462 0.06270 0.000001000.00000 145 D57 0.05753 0.01844 0.000001000.00000 146 D58 -0.04542 -0.02574 0.000001000.00000 147 D59 -0.04012 -0.04060 0.000001000.00000 148 D60 -0.03507 -0.02395 0.000001000.00000 149 D61 -0.11283 0.11009 0.000001000.00000 150 D62 -0.16151 0.12697 0.000001000.00000 151 D63 -0.02105 0.05776 0.000001000.00000 152 D64 -0.06973 0.07463 0.000001000.00000 153 D65 0.04850 -0.01732 0.000001000.00000 154 D66 -0.00018 -0.00044 0.000001000.00000 155 D67 -0.03698 0.06684 0.000001000.00000 156 D68 -0.08566 0.08372 0.000001000.00000 157 D69 0.01111 0.01669 0.000001000.00000 158 D70 -0.02287 0.00422 0.000001000.00000 159 D71 0.02305 -0.01107 0.000001000.00000 160 D72 0.02753 -0.01521 0.000001000.00000 161 D73 -0.00645 -0.02768 0.000001000.00000 162 D74 0.03947 -0.04297 0.000001000.00000 163 D75 0.02563 -0.01100 0.000001000.00000 164 D76 -0.00835 -0.02346 0.000001000.00000 165 D77 0.03757 -0.03876 0.000001000.00000 166 D78 0.04942 -0.02290 0.000001000.00000 167 D79 -0.02482 -0.01521 0.000001000.00000 168 D80 0.04075 -0.04039 0.000001000.00000 169 D81 -0.03349 -0.03271 0.000001000.00000 170 D82 0.02093 -0.02430 0.000001000.00000 171 D83 -0.05332 -0.01661 0.000001000.00000 172 D84 -0.00762 -0.00992 0.000001000.00000 173 D85 -0.01340 0.00866 0.000001000.00000 174 D86 -0.00373 0.01674 0.000001000.00000 175 D87 -0.00951 0.03532 0.000001000.00000 176 D88 0.16138 -0.19177 0.000001000.00000 177 D89 0.15560 -0.17320 0.000001000.00000 178 D90 -0.02928 -0.01653 0.000001000.00000 179 D91 0.01354 -0.01057 0.000001000.00000 180 D92 0.14937 -0.08795 0.000001000.00000 181 D93 -0.04456 -0.02598 0.000001000.00000 182 D94 -0.00174 -0.02002 0.000001000.00000 183 D95 0.13408 -0.09740 0.000001000.00000 184 D96 -0.19161 0.17073 0.000001000.00000 185 D97 -0.14880 0.17669 0.000001000.00000 186 D98 -0.01297 0.09931 0.000001000.00000 187 D99 -0.08239 0.09964 0.000001000.00000 188 D100 0.09825 -0.13098 0.000001000.00000 189 D101 0.00769 -0.00649 0.000001000.00000 190 D102 0.01246 -0.02110 0.000001000.00000 191 D103 -0.00781 -0.00623 0.000001000.00000 192 D104 -0.02200 -0.00500 0.000001000.00000 193 D105 0.01407 0.03301 0.000001000.00000 194 D106 0.00585 0.01674 0.000001000.00000 195 D107 -0.14346 0.10504 0.000001000.00000 196 D108 0.03203 0.03147 0.000001000.00000 197 D109 0.02382 0.01520 0.000001000.00000 198 D110 -0.12550 0.10350 0.000001000.00000 199 D111 -0.11750 0.05380 0.000001000.00000 200 D112 -0.19581 0.04149 0.000001000.00000 201 D113 0.04614 -0.03288 0.000001000.00000 202 D114 -0.03216 -0.04519 0.000001000.00000 203 D115 0.03626 0.02106 0.000001000.00000 204 D116 0.19951 -0.05195 0.000001000.00000 RFO step: Lambda0=6.079202587D-05 Lambda=-7.94977224D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04292160 RMS(Int)= 0.00136953 Iteration 2 RMS(Cart)= 0.00154301 RMS(Int)= 0.00047409 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00047409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63619 -0.00336 0.00000 -0.00300 -0.00264 2.63355 R2 2.64512 -0.00055 0.00000 -0.00344 -0.00291 2.64221 R3 2.07938 -0.00028 0.00000 0.00043 0.00043 2.07981 R4 2.81302 0.00061 0.00000 0.00167 0.00178 2.81480 R5 4.11528 0.00071 0.00000 -0.01476 -0.01503 4.10025 R6 2.08151 0.00033 0.00000 0.00090 0.00090 2.08241 R7 4.56819 0.00056 0.00000 -0.01577 -0.01568 4.55251 R8 2.87758 0.00024 0.00000 0.00009 -0.00026 2.87732 R9 2.12941 0.00000 0.00000 -0.00090 -0.00090 2.12851 R10 2.11955 0.00002 0.00000 0.00124 0.00124 2.12080 R11 2.82191 -0.00114 0.00000 -0.00909 -0.00968 2.81223 R12 2.12658 -0.00007 0.00000 0.00110 0.00110 2.12768 R13 2.12496 -0.00076 0.00000 -0.00285 -0.00235 2.12261 R14 2.63251 -0.00204 0.00000 0.00115 0.00128 2.63378 R15 4.07713 0.00081 0.00000 -0.00661 -0.00737 4.06976 R16 2.08385 -0.00023 0.00000 -0.00027 -0.00027 2.08358 R17 4.50854 0.00014 0.00000 0.01003 0.00959 4.51813 R18 2.08055 -0.00013 0.00000 -0.00040 -0.00040 2.08015 R19 2.80947 0.00013 0.00000 0.00282 0.00285 2.81232 R20 2.65206 0.00213 0.00000 0.00447 0.00429 2.65635 R21 2.06255 0.00033 0.00000 -0.00097 -0.00068 2.06187 R22 2.66816 -0.00108 0.00000 -0.00455 -0.00450 2.66365 R23 2.30658 -0.00047 0.00000 -0.00003 -0.00003 2.30654 R24 2.66225 -0.00048 0.00000 -0.00033 -0.00033 2.66192 R25 2.81828 0.00041 0.00000 -0.00172 -0.00176 2.81651 R26 2.30662 -0.00064 0.00000 -0.00035 -0.00035 2.30627 R27 2.06873 -0.00071 0.00000 0.00237 0.00282 2.07156 R28 4.21797 -0.00008 0.00000 -0.03111 -0.03031 4.18766 A1 2.05557 0.00129 0.00000 0.00602 0.00564 2.06121 A2 2.11342 -0.00076 0.00000 -0.00448 -0.00430 2.10912 A3 2.10140 -0.00049 0.00000 -0.00087 -0.00071 2.10069 A4 2.07881 -0.00060 0.00000 0.00679 0.00686 2.08567 A5 1.70100 0.00001 0.00000 -0.00796 -0.00759 1.69340 A6 2.09492 0.00036 0.00000 0.00155 0.00152 2.09645 A7 2.16912 0.00003 0.00000 -0.00549 -0.00606 2.16306 A8 1.65477 0.00016 0.00000 -0.00161 -0.00245 1.65232 A9 2.04100 0.00024 0.00000 -0.00676 -0.00669 2.03430 A10 1.40715 0.00034 0.00000 0.01919 0.01881 1.42597 A11 1.70203 -0.00017 0.00000 0.00563 0.00581 1.70784 A12 1.46306 -0.00028 0.00000 -0.01962 -0.01917 1.44389 A13 1.97671 -0.00046 0.00000 0.00344 0.00211 1.97882 A14 1.86857 0.00030 0.00000 0.00518 0.00567 1.87424 A15 1.93031 0.00002 0.00000 -0.00633 -0.00605 1.92426 A16 1.90220 -0.00020 0.00000 0.00278 0.00330 1.90550 A17 1.92168 0.00043 0.00000 -0.00272 -0.00246 1.91922 A18 1.85972 -0.00009 0.00000 -0.00230 -0.00251 1.85721 A19 1.98091 0.00028 0.00000 0.00570 0.00498 1.98589 A20 1.90588 -0.00026 0.00000 -0.00391 -0.00357 1.90231 A21 1.91411 0.00016 0.00000 0.00196 0.00224 1.91635 A22 1.88296 -0.00015 0.00000 -0.00483 -0.00456 1.87840 A23 1.91891 -0.00014 0.00000 -0.00111 -0.00149 1.91741 A24 1.85667 0.00009 0.00000 0.00181 0.00209 1.85876 A25 2.10806 -0.00023 0.00000 -0.00910 -0.00889 2.09918 A26 1.65183 0.00014 0.00000 0.00130 0.00029 1.65212 A27 2.01813 0.00020 0.00000 0.00746 0.00761 2.02574 A28 1.48969 0.00018 0.00000 -0.02300 -0.02367 1.46602 A29 1.66984 0.00009 0.00000 0.01197 0.01251 1.68235 A30 2.09565 0.00001 0.00000 -0.00252 -0.00277 2.09288 A31 2.13428 -0.00007 0.00000 0.01864 0.01828 2.15256 A32 1.71864 -0.00019 0.00000 -0.00259 -0.00256 1.71608 A33 1.38759 0.00003 0.00000 0.01912 0.01959 1.40718 A34 2.06824 -0.00015 0.00000 -0.00240 -0.00304 2.06520 A35 2.09778 0.00004 0.00000 0.00149 0.00174 2.09952 A36 2.10324 0.00012 0.00000 0.00227 0.00259 2.10583 A37 1.68824 0.00060 0.00000 0.02278 0.02357 1.71181 A38 1.89466 -0.00055 0.00000 -0.00633 -0.00745 1.88722 A39 1.55187 -0.00012 0.00000 -0.00117 -0.00107 1.55081 A40 1.87458 -0.00065 0.00000 -0.00316 -0.00322 1.87136 A41 2.11954 0.00009 0.00000 -0.00670 -0.00707 2.11247 A42 2.19363 0.00063 0.00000 0.00328 0.00375 2.19738 A43 1.89823 0.00065 0.00000 0.00248 0.00245 1.90068 A44 2.35682 -0.00034 0.00000 -0.00297 -0.00300 2.35382 A45 2.02783 -0.00029 0.00000 0.00079 0.00077 2.02861 A46 1.88454 0.00025 0.00000 -0.00028 -0.00032 1.88422 A47 1.90146 0.00028 0.00000 0.00153 0.00141 1.90287 A48 2.03050 -0.00039 0.00000 -0.00192 -0.00189 2.02861 A49 2.35120 0.00011 0.00000 0.00047 0.00050 2.35170 A50 1.85444 -0.00021 0.00000 0.01498 0.01402 1.86846 A51 1.80179 0.00026 0.00000 -0.03209 -0.03142 1.77036 A52 1.53666 -0.00015 0.00000 0.00796 0.00799 1.54465 A53 1.86550 -0.00052 0.00000 0.00003 0.00007 1.86557 A54 2.20993 0.00032 0.00000 -0.00734 -0.00711 2.20282 A55 2.08762 0.00031 0.00000 0.01063 0.01059 2.09820 A56 1.79136 0.00032 0.00000 -0.01334 -0.01536 1.77600 A57 1.12136 0.00010 0.00000 -0.00033 -0.00050 1.12086 A58 1.12853 0.00034 0.00000 -0.00755 -0.00772 1.12081 A59 0.96847 -0.00047 0.00000 -0.00107 -0.00131 0.96715 A60 1.72994 0.00006 0.00000 0.05024 0.04798 1.77792 D1 0.61102 -0.00029 0.00000 -0.01591 -0.01616 0.59486 D2 -1.13032 -0.00034 0.00000 -0.01090 -0.01035 -1.14067 D3 -2.93128 -0.00024 0.00000 -0.01303 -0.01290 -2.94418 D4 -1.11426 -0.00032 0.00000 -0.04405 -0.04350 -1.15776 D5 -2.70118 -0.00007 0.00000 -0.01147 -0.01195 -2.71312 D6 1.84067 -0.00013 0.00000 -0.00647 -0.00614 1.83453 D7 0.03972 -0.00002 0.00000 -0.00860 -0.00869 0.03103 D8 1.85673 -0.00010 0.00000 -0.03961 -0.03928 1.81745 D9 0.02087 0.00012 0.00000 -0.00536 -0.00539 0.01548 D10 2.98488 0.00021 0.00000 0.00347 0.00320 2.98808 D11 -2.95135 -0.00007 0.00000 -0.00939 -0.00921 -2.96056 D12 0.01266 0.00002 0.00000 -0.00056 -0.00062 0.01204 D13 -0.68284 0.00051 0.00000 0.06260 0.06250 -0.62035 D14 1.41427 0.00018 0.00000 0.07164 0.07178 1.48605 D15 -2.84949 0.00026 0.00000 0.06853 0.06882 -2.78066 D16 1.08522 0.00049 0.00000 0.05375 0.05355 1.13877 D17 -3.10085 0.00017 0.00000 0.06279 0.06284 -3.03802 D18 -1.08143 0.00025 0.00000 0.05968 0.05988 -1.02154 D19 2.84726 0.00043 0.00000 0.05804 0.05762 2.90488 D20 -1.33881 0.00010 0.00000 0.06709 0.06691 -1.27190 D21 0.68062 0.00018 0.00000 0.06397 0.06395 0.74457 D22 1.48412 0.00063 0.00000 0.06821 0.06757 1.55169 D23 -2.70195 0.00030 0.00000 0.07725 0.07685 -2.62510 D24 -0.68253 0.00038 0.00000 0.07414 0.07390 -0.60863 D25 -1.04973 0.00005 0.00000 0.05491 0.05475 -0.99498 D26 0.88648 -0.00056 0.00000 0.05908 0.05881 0.94530 D27 3.11218 -0.00005 0.00000 0.06066 0.06071 -3.11029 D28 3.13519 0.00063 0.00000 0.04967 0.04951 -3.09848 D29 -1.21178 0.00002 0.00000 0.05384 0.05357 -1.15821 D30 1.01392 0.00053 0.00000 0.05542 0.05548 1.06939 D31 1.07542 0.00038 0.00000 0.05596 0.05588 1.13130 D32 3.01163 -0.00023 0.00000 0.06013 0.05994 3.07157 D33 -1.04585 0.00028 0.00000 0.06172 0.06184 -0.98401 D34 -0.03529 -0.00006 0.00000 0.07291 0.07274 0.03745 D35 -2.11145 0.00043 0.00000 0.05243 0.05259 -2.05886 D36 2.10058 0.00019 0.00000 0.05868 0.05902 2.15960 D37 0.15951 0.00000 0.00000 -0.07984 -0.07983 0.07968 D38 2.26085 -0.00019 0.00000 -0.08501 -0.08490 2.17595 D39 -1.99417 -0.00014 0.00000 -0.08395 -0.08317 -2.07733 D40 -1.91834 0.00005 0.00000 -0.09044 -0.09061 -2.00895 D41 0.18300 -0.00014 0.00000 -0.09560 -0.09569 0.08732 D42 2.21117 -0.00009 0.00000 -0.09455 -0.09395 2.11722 D43 2.33085 0.00003 0.00000 -0.08773 -0.08810 2.24275 D44 -1.85099 -0.00017 0.00000 -0.09290 -0.09318 -1.94417 D45 0.17717 -0.00012 0.00000 -0.09184 -0.09144 0.08573 D46 0.43579 -0.00019 0.00000 0.06396 0.06382 0.49960 D47 -1.29961 -0.00034 0.00000 0.05071 0.05058 -1.24903 D48 -3.07471 -0.00023 0.00000 0.05161 0.05192 -3.02279 D49 -1.74806 -0.00015 0.00000 0.05981 0.06011 -1.68795 D50 -1.67847 0.00007 0.00000 0.06865 0.06837 -1.61010 D51 2.86933 -0.00008 0.00000 0.05540 0.05512 2.92445 D52 1.09423 0.00003 0.00000 0.05630 0.05646 1.15069 D53 2.42088 0.00011 0.00000 0.06450 0.06465 2.48553 D54 2.58684 0.00012 0.00000 0.06978 0.06920 2.65605 D55 0.85145 -0.00004 0.00000 0.05653 0.05596 0.90741 D56 -0.92365 0.00008 0.00000 0.05742 0.05730 -0.86635 D57 0.40300 0.00016 0.00000 0.06562 0.06549 0.46849 D58 1.74724 0.00014 0.00000 -0.06733 -0.06835 1.67889 D59 -0.44249 -0.00024 0.00000 -0.07518 -0.07522 -0.51770 D60 -2.47691 -0.00004 0.00000 -0.06992 -0.07023 -2.54714 D61 -0.55675 -0.00007 0.00000 -0.01898 -0.01858 -0.57534 D62 2.76300 -0.00015 0.00000 -0.02776 -0.02711 2.73588 D63 1.16853 0.00010 0.00000 -0.01181 -0.01235 1.15619 D64 -1.79490 0.00002 0.00000 -0.02059 -0.02088 -1.81578 D65 2.96997 -0.00006 0.00000 -0.00807 -0.00831 2.96165 D66 0.00653 -0.00015 0.00000 -0.01685 -0.01684 -0.01031 D67 1.28208 -0.00006 0.00000 -0.04442 -0.04530 1.23678 D68 -1.68135 -0.00014 0.00000 -0.05319 -0.05383 -1.73519 D69 0.99945 0.00027 0.00000 0.05394 0.05414 1.05359 D70 2.95935 -0.00029 0.00000 0.04637 0.04630 3.00565 D71 -1.22960 0.00002 0.00000 0.05625 0.05615 -1.17345 D72 -1.12298 0.00046 0.00000 0.06111 0.06114 -1.06183 D73 0.83693 -0.00009 0.00000 0.05353 0.05330 0.89022 D74 2.93116 0.00021 0.00000 0.06342 0.06315 2.99431 D75 3.03798 0.00047 0.00000 0.06143 0.06157 3.09955 D76 -1.28530 -0.00009 0.00000 0.05385 0.05372 -1.23158 D77 0.80894 0.00022 0.00000 0.06374 0.06358 0.87252 D78 1.91198 0.00009 0.00000 0.05129 0.05091 1.96289 D79 -0.22734 -0.00009 0.00000 -0.03727 -0.03721 -0.26455 D80 -0.24841 0.00027 0.00000 0.07263 0.07297 -0.17545 D81 -2.38773 0.00008 0.00000 -0.01593 -0.01515 -2.40289 D82 -2.32642 0.00024 0.00000 0.06119 0.06076 -2.26566 D83 1.81744 0.00006 0.00000 -0.02737 -0.02736 1.79008 D84 1.93321 -0.00065 0.00000 0.00949 0.00889 1.94210 D85 -1.23673 0.00006 0.00000 0.02348 0.02294 -1.21380 D86 -0.01962 -0.00012 0.00000 0.00834 0.00864 -0.01098 D87 3.09362 0.00059 0.00000 0.02232 0.02269 3.11631 D88 -2.72935 -0.00041 0.00000 0.02119 0.02096 -2.70839 D89 0.38389 0.00030 0.00000 0.03518 0.03501 0.41890 D90 0.13543 -0.00011 0.00000 -0.06817 -0.06842 0.06701 D91 -1.77984 -0.00008 0.00000 -0.03846 -0.03899 -1.81882 D92 1.87945 -0.00034 0.00000 -0.04875 -0.04972 1.82973 D93 1.94321 0.00007 0.00000 -0.04633 -0.04619 1.89702 D94 0.02794 0.00009 0.00000 -0.01662 -0.01675 0.01119 D95 -2.59596 -0.00016 0.00000 -0.02691 -0.02749 -2.62345 D96 -1.65360 0.00018 0.00000 -0.06314 -0.06283 -1.71644 D97 2.71431 0.00020 0.00000 -0.03342 -0.03340 2.68091 D98 0.09041 -0.00005 0.00000 -0.04371 -0.04414 0.04628 D99 -1.69693 -0.00063 0.00000 -0.02562 -0.02650 -1.72342 D100 1.95874 -0.00061 0.00000 -0.00799 -0.00920 1.94953 D101 0.00216 0.00008 0.00000 0.00413 0.00378 0.00594 D102 -3.11711 -0.00047 0.00000 -0.00680 -0.00724 -3.12435 D103 0.01521 0.00000 0.00000 -0.01440 -0.01417 0.00103 D104 -3.11989 -0.00029 0.00000 -0.02446 -0.02400 3.13929 D105 -1.97933 0.00026 0.00000 0.01652 0.01715 -1.96218 D106 -0.02754 -0.00006 0.00000 0.01964 0.01961 -0.00793 D107 2.63958 0.00020 0.00000 0.02302 0.02357 2.66316 D108 1.15408 0.00063 0.00000 0.02918 0.02955 1.18363 D109 3.10586 0.00030 0.00000 0.03231 0.03201 3.13788 D110 -0.51020 0.00057 0.00000 0.03569 0.03598 -0.47422 D111 -1.90023 0.00031 0.00000 -0.02351 -0.02225 -1.92248 D112 -1.12023 -0.00011 0.00000 -0.07223 -0.07301 -1.19323 D113 1.81737 0.00024 0.00000 -0.03132 -0.03063 1.78674 D114 2.59737 -0.00018 0.00000 -0.08004 -0.08138 2.51599 D115 0.31071 0.00014 0.00000 0.04957 0.04890 0.35961 D116 -0.57028 0.00007 0.00000 0.11270 0.11335 -0.45693 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.147178 0.001800 NO RMS Displacement 0.042890 0.001200 NO Predicted change in Energy=-5.048221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353697 -0.633732 0.531255 2 6 0 1.338978 -1.361353 -0.133539 3 6 0 2.728400 -0.828108 -0.195530 4 6 0 2.788670 0.688609 -0.315057 5 6 0 1.457741 1.349994 -0.238630 6 6 0 0.421446 0.762037 0.484489 7 6 0 0.819515 -0.735234 -2.145001 8 6 0 -0.599865 -1.182604 -2.143331 9 8 0 -1.436203 -0.048113 -2.160181 10 6 0 -0.615261 1.096387 -2.180403 11 6 0 0.812894 0.670050 -2.177685 12 1 0 -0.535774 -1.133994 0.943410 13 1 0 1.221116 -2.447329 -0.278747 14 1 0 3.253344 -1.145973 0.748969 15 1 0 3.288838 -1.301944 -1.044586 16 1 0 3.421023 1.097332 0.522064 17 1 0 3.302557 0.974717 -1.271991 18 1 0 1.443564 2.434509 -0.436915 19 1 0 -0.410076 1.371551 0.870175 20 1 0 1.612216 -1.380362 -2.527004 21 8 0 -1.161003 -2.266539 -2.143476 22 8 0 -1.190509 2.172570 -2.199332 23 1 0 1.580882 1.311047 -2.626031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393615 0.000000 3 C 2.491028 1.489526 0.000000 4 C 2.897228 2.517320 1.522613 0.000000 5 C 2.397250 2.715981 2.522015 1.488168 0.000000 6 C 1.398195 2.394287 2.883232 2.499684 1.393737 7 C 2.718389 2.169758 2.730001 3.041972 2.896508 8 C 2.892050 2.798273 3.872589 4.280910 3.778318 9 O 3.284893 3.678792 4.670350 4.668704 3.744593 10 C 3.359358 3.748225 4.338603 3.902890 2.851691 11 C 3.041228 2.929487 3.137288 2.715404 2.153622 12 H 1.100587 2.173984 3.470675 3.994690 3.397281 13 H 2.167407 1.101963 2.213755 3.506088 3.804900 14 H 2.952582 2.118962 1.126358 2.171120 3.229457 15 H 3.397770 2.153019 1.122278 2.178229 3.321936 16 H 3.522096 3.287835 2.168407 1.125920 2.120606 17 H 3.812425 3.257136 2.176832 1.123236 2.147560 18 H 3.396950 3.809402 3.514789 2.207335 1.102584 19 H 2.172412 3.396380 3.977972 3.478959 2.172246 20 H 3.390321 2.409086 2.643222 3.249214 3.565861 21 O 3.480598 3.333034 4.581597 5.260792 4.854438 22 O 4.209039 4.811904 5.327020 4.646127 3.396206 23 H 3.905971 3.662343 3.435129 2.680817 2.390892 6 7 8 9 10 6 C 0.000000 7 C 3.051967 0.000000 8 C 3.424930 1.488214 0.000000 9 O 3.331889 2.358099 1.409544 0.000000 10 C 2.878924 2.326945 2.279345 1.408629 0.000000 11 C 2.692371 1.405679 2.330106 2.361038 1.490435 12 H 2.172973 3.396189 3.087789 3.409133 3.839157 13 H 3.394412 2.564266 2.896926 4.044426 4.421143 14 H 3.424923 3.803589 4.818086 5.626748 5.345606 15 H 3.849679 2.762178 4.042708 5.014245 4.720600 16 H 3.018493 4.152033 5.335727 5.665610 4.857460 17 H 3.381014 3.138722 4.543365 4.928581 4.023595 18 H 2.165842 3.654349 4.491209 4.174460 3.011491 19 H 1.100767 3.878366 3.954864 3.500206 3.069828 20 H 3.882898 1.091096 2.253800 3.346984 3.349041 21 O 4.310756 2.503467 1.220570 2.235492 3.407120 22 O 3.433787 3.535318 3.407226 2.234577 1.220425 23 H 3.364675 2.235696 3.347679 3.341727 2.251157 11 12 13 14 15 11 C 0.000000 12 H 3.848988 0.000000 13 H 3.672964 2.511011 0.000000 14 H 4.221260 3.794122 2.622913 0.000000 15 H 3.361989 4.313698 2.484732 1.800674 0.000000 16 H 3.778035 4.562082 4.248001 2.260978 2.868517 17 H 2.666745 4.907896 4.126661 2.929850 2.288030 18 H 2.557604 4.307817 4.889463 4.183476 4.211340 19 H 3.358155 2.509765 4.308672 4.446713 4.949328 20 H 2.228257 4.088805 2.519135 3.671544 2.239369 21 O 3.538501 3.347004 3.030576 5.395216 4.683918 22 O 2.504328 4.608565 5.554102 6.281165 5.785346 23 H 1.096220 4.816572 4.445736 4.497188 3.499400 16 17 18 19 20 16 H 0.000000 17 H 1.802137 0.000000 18 H 2.572553 2.506831 0.000000 19 H 3.856643 4.304648 2.504864 0.000000 20 H 4.325224 3.158909 4.353178 4.817003 0.000000 21 O 6.278192 5.584675 5.638791 4.783480 2.936519 22 O 5.461534 4.741567 3.180104 3.266892 4.537175 23 H 3.652710 2.216012 2.464397 4.023808 2.693412 21 22 23 21 O 0.000000 22 O 4.439558 0.000000 23 H 4.533201 2.933411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824514 -0.628317 -1.463242 2 6 0 -1.279516 -1.340907 -0.355382 3 6 0 -2.404250 -0.796633 0.455436 4 6 0 -2.388718 0.721760 0.567642 5 6 0 -1.320842 1.372276 -0.239274 6 6 0 -0.855348 0.768363 -1.405940 7 6 0 0.263322 -0.695701 1.027082 8 6 0 1.446311 -1.153642 0.248873 9 8 0 2.153076 -0.025306 -0.213899 10 6 0 1.479401 1.125446 0.240159 11 6 0 0.286749 0.709776 1.031486 12 1 0 -0.309948 -1.139888 -2.290773 13 1 0 -1.101010 -2.426000 -0.284454 14 1 0 -3.363096 -1.121361 -0.038373 15 1 0 -2.403274 -1.256524 1.479158 16 1 0 -3.377982 1.125583 0.212706 17 1 0 -2.289472 1.022629 1.645272 18 1 0 -1.199729 2.458853 -0.096544 19 1 0 -0.374614 1.367200 -2.194595 20 1 0 -0.187062 -1.330480 1.791739 21 8 0 1.914520 -2.241661 -0.045718 22 8 0 1.969547 2.197452 -0.076065 23 1 0 -0.106539 1.361577 1.820269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574545 0.8615602 0.6531007 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8976722232 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011834 0.000322 0.000513 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513220313993E-01 A.U. after 15 cycles NFock= 14 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 6 0.000847741 0.000407862 -0.000559403 2 6 -0.000860456 0.000621406 0.000744793 3 6 0.000316154 -0.000169460 -0.000285240 4 6 0.002398602 -0.000353180 0.000030834 5 6 -0.002424678 0.000277363 0.000933255 6 6 0.000287398 -0.000367623 0.000139361 7 6 -0.000549128 -0.002333043 0.000359556 8 6 0.000017931 0.000350619 -0.000952618 9 8 -0.000067735 -0.000043858 0.000272875 10 6 -0.000150543 0.000253834 0.000352161 11 6 0.000888874 0.003348551 -0.001498506 12 1 0.000042442 0.000062945 -0.000143023 13 1 0.000041007 -0.000131935 0.000132061 14 1 0.000006196 0.000065144 -0.000027593 15 1 -0.000074592 0.000066457 -0.000083363 16 1 0.000089822 0.000044358 0.000037030 17 1 0.000302498 0.000100397 0.000364036 18 1 -0.000211753 -0.000003505 -0.000002764 19 1 0.000057192 -0.000052681 -0.000055480 20 1 0.000397043 -0.001117684 -0.000494717 21 8 0.000002356 -0.000015066 0.000220183 22 8 -0.000066824 0.000123852 -0.000372994 23 1 -0.001289549 -0.001134753 0.000889555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348551 RMS 0.000793660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105568 RMS 0.000299692 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 32 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 --- -0.03331 0.00076 0.00255 0.00415 0.00623 Eigenvalues --- 0.00824 0.00952 0.01132 0.01482 0.01601 Eigenvalues --- 0.01839 0.01981 0.02075 0.02188 0.02327 Eigenvalues --- 0.02514 0.02821 0.02925 0.03226 0.03320 Eigenvalues --- 0.03383 0.03443 0.03637 0.03798 0.03946 Eigenvalues --- 0.04158 0.04368 0.05101 0.05432 0.06814 Eigenvalues --- 0.07365 0.07956 0.09511 0.09875 0.09984 Eigenvalues --- 0.10874 0.13276 0.13893 0.15507 0.20024 Eigenvalues --- 0.24086 0.25256 0.25688 0.28243 0.29038 Eigenvalues --- 0.31183 0.31512 0.32277 0.32670 0.33124 Eigenvalues --- 0.33835 0.35383 0.35626 0.36090 0.36404 Eigenvalues --- 0.37435 0.38714 0.41774 0.46064 0.52242 Eigenvalues --- 0.63921 1.16275 1.172721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D96 A57 1 0.49325 0.37590 0.17596 0.17433 0.17430 D88 D97 R7 A39 D89 1 -0.16539 0.16274 0.15091 -0.14852 -0.14163 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05161 -0.06561 0.00031 -0.03331 2 R2 -0.03028 0.06442 0.00034 0.00076 3 R3 -0.00330 0.00233 -0.00049 0.00255 4 R4 0.01623 -0.01772 0.00008 0.00415 5 R5 -0.35379 0.49325 0.00033 0.00623 6 R6 0.00769 -0.00695 -0.00009 0.00824 7 R7 -0.04097 0.15091 0.00025 0.00952 8 R8 -0.01272 -0.00430 0.00021 0.01132 9 R9 -0.00336 0.00257 -0.00003 0.01482 10 R10 -0.00145 -0.00075 -0.00042 0.01601 11 R11 0.00373 -0.01917 -0.00029 0.01839 12 R12 -0.00316 0.00340 0.00009 0.01981 13 R13 -0.01424 0.01802 -0.00035 0.02075 14 R14 0.04799 -0.07782 0.00005 0.02188 15 R15 -0.35050 0.37590 -0.00023 0.02327 16 R16 0.00740 -0.00578 0.00028 0.02514 17 R17 -0.02654 0.17596 0.00040 0.02821 18 R18 -0.00338 0.00433 0.00008 0.02925 19 R19 0.01477 0.00542 0.00047 0.03226 20 R20 0.09831 -0.07694 0.00009 0.03320 21 R21 0.01366 -0.03019 0.00000 0.03383 22 R22 -0.01491 -0.01261 -0.00007 0.03443 23 R23 -0.00039 -0.00071 0.00021 0.03637 24 R24 -0.01495 0.00031 0.00018 0.03798 25 R25 0.01295 0.01162 0.00016 0.03946 26 R26 -0.00032 -0.00171 -0.00005 0.04158 27 R27 0.01897 -0.04667 0.00023 0.04368 28 R28 0.19411 0.01592 0.00031 0.05101 29 A1 -0.01360 0.00608 0.00066 0.05432 30 A2 -0.00521 0.01910 0.00016 0.06814 31 A3 0.02540 -0.02641 -0.00024 0.07365 32 A4 -0.03293 0.03515 0.00022 0.07956 33 A5 0.02814 -0.05121 0.00048 0.09511 34 A6 -0.01822 0.02655 0.00013 0.09875 35 A7 0.03744 -0.07738 -0.00011 0.09984 36 A8 0.06577 -0.05965 -0.00007 0.10874 37 A9 -0.00596 -0.00140 0.00028 0.13276 38 A10 0.06457 -0.03910 -0.00016 0.13893 39 A11 0.05452 -0.04532 -0.00017 0.15507 40 A12 0.04297 -0.03865 0.00000 0.20024 41 A13 -0.01489 0.02380 0.00268 0.24086 42 A14 0.00805 -0.00959 -0.00157 0.25256 43 A15 -0.00442 -0.00481 -0.00003 0.25688 44 A16 0.00340 -0.01922 0.00038 0.28243 45 A17 0.00390 0.00546 0.00070 0.29038 46 A18 0.00544 0.00241 0.00051 0.31183 47 A19 -0.00423 0.00284 -0.00063 0.31512 48 A20 0.00356 -0.00306 -0.00002 0.32277 49 A21 0.00975 0.01576 -0.00009 0.32670 50 A22 0.00211 -0.00270 0.00061 0.33124 51 A23 -0.01695 -0.00281 0.00086 0.33835 52 A24 0.00652 -0.01151 -0.00026 0.35383 53 A25 -0.03225 0.03738 0.00040 0.35626 54 A26 0.06821 -0.03632 -0.00012 0.36090 55 A27 -0.00895 -0.01326 -0.00044 0.36404 56 A28 0.05295 -0.01673 -0.00080 0.37435 57 A29 0.03113 -0.02801 -0.00104 0.38714 58 A30 -0.01579 0.01558 0.00007 0.41774 59 A31 0.04282 -0.06297 -0.00006 0.46064 60 A32 0.05002 -0.03936 0.00108 0.52242 61 A33 0.04938 -0.02862 0.00023 0.63921 62 A34 -0.01783 0.01614 0.00012 1.16275 63 A35 0.02715 -0.02992 0.00018 1.17272 64 A36 -0.00234 0.01249 0.000001000.00000 65 A37 -0.00265 -0.02900 0.000001000.00000 66 A38 0.00571 -0.02367 0.000001000.00000 67 A39 0.14463 -0.14852 0.000001000.00000 68 A40 -0.02507 0.02248 0.000001000.00000 69 A41 0.01662 0.00776 0.000001000.00000 70 A42 -0.06595 0.06987 0.000001000.00000 71 A43 0.02113 -0.00480 0.000001000.00000 72 A44 -0.01334 0.00383 0.000001000.00000 73 A45 -0.00788 0.00122 0.000001000.00000 74 A46 0.00512 -0.01628 0.000001000.00000 75 A47 0.01929 0.00783 0.000001000.00000 76 A48 -0.00708 -0.00307 0.000001000.00000 77 A49 -0.01226 -0.00475 0.000001000.00000 78 A50 0.01042 -0.01193 0.000001000.00000 79 A51 -0.02233 0.01791 0.000001000.00000 80 A52 0.14835 -0.07389 0.000001000.00000 81 A53 -0.02051 -0.00852 0.000001000.00000 82 A54 -0.06527 0.05103 0.000001000.00000 83 A55 0.01036 -0.00405 0.000001000.00000 84 A56 -0.03318 0.04135 0.000001000.00000 85 A57 -0.15404 0.17430 0.000001000.00000 86 A58 -0.15810 0.10659 0.000001000.00000 87 A59 -0.02465 -0.02764 0.000001000.00000 88 A60 -0.10159 0.05210 0.000001000.00000 89 D1 0.10880 -0.12022 0.000001000.00000 90 D2 0.02237 -0.02774 0.000001000.00000 91 D3 -0.05507 0.05102 0.000001000.00000 92 D4 0.01861 -0.03937 0.000001000.00000 93 D5 0.15594 -0.13116 0.000001000.00000 94 D6 0.06951 -0.03868 0.000001000.00000 95 D7 -0.00793 0.04008 0.000001000.00000 96 D8 0.06576 -0.05031 0.000001000.00000 97 D9 -0.00557 -0.00077 0.000001000.00000 98 D10 0.04044 -0.00797 0.000001000.00000 99 D11 -0.04947 0.00562 0.000001000.00000 100 D12 -0.00346 -0.00158 0.000001000.00000 101 D13 -0.09084 0.12047 0.000001000.00000 102 D14 -0.09029 0.10455 0.000001000.00000 103 D15 -0.08165 0.09954 0.000001000.00000 104 D16 -0.02546 0.03226 0.000001000.00000 105 D17 -0.02490 0.01634 0.000001000.00000 106 D18 -0.01627 0.01133 0.000001000.00000 107 D19 0.06979 -0.05068 0.000001000.00000 108 D20 0.07034 -0.06661 0.000001000.00000 109 D21 0.07898 -0.07161 0.000001000.00000 110 D22 -0.01622 0.01459 0.000001000.00000 111 D23 -0.01567 -0.00133 0.000001000.00000 112 D24 -0.00703 -0.00634 0.000001000.00000 113 D25 0.04441 0.00772 0.000001000.00000 114 D26 0.01764 0.01382 0.000001000.00000 115 D27 0.00551 0.02454 0.000001000.00000 116 D28 0.06076 -0.00819 0.000001000.00000 117 D29 0.03399 -0.00210 0.000001000.00000 118 D30 0.02186 0.00862 0.000001000.00000 119 D31 0.04484 0.01253 0.000001000.00000 120 D32 0.01807 0.01863 0.000001000.00000 121 D33 0.00594 0.02935 0.000001000.00000 122 D34 0.00741 0.02764 0.000001000.00000 123 D35 -0.00529 0.02882 0.000001000.00000 124 D36 0.02538 0.01248 0.000001000.00000 125 D37 -0.02147 -0.01363 0.000001000.00000 126 D38 -0.01902 -0.01738 0.000001000.00000 127 D39 -0.00366 -0.02412 0.000001000.00000 128 D40 -0.02440 -0.00351 0.000001000.00000 129 D41 -0.02195 -0.00725 0.000001000.00000 130 D42 -0.00659 -0.01399 0.000001000.00000 131 D43 -0.03514 0.00159 0.000001000.00000 132 D44 -0.03269 -0.00216 0.000001000.00000 133 D45 -0.01733 -0.00889 0.000001000.00000 134 D46 0.12466 -0.09692 0.000001000.00000 135 D47 0.05275 -0.04900 0.000001000.00000 136 D48 -0.03725 0.01660 0.000001000.00000 137 D49 0.04884 -0.02176 0.000001000.00000 138 D50 0.12136 -0.09296 0.000001000.00000 139 D51 0.04945 -0.04504 0.000001000.00000 140 D52 -0.04055 0.02056 0.000001000.00000 141 D53 0.04554 -0.01780 0.000001000.00000 142 D54 0.12136 -0.07634 0.000001000.00000 143 D55 0.04945 -0.02843 0.000001000.00000 144 D56 -0.04055 0.03717 0.000001000.00000 145 D57 0.04554 -0.00119 0.000001000.00000 146 D58 -0.03121 -0.00981 0.000001000.00000 147 D59 -0.02075 -0.02258 0.000001000.00000 148 D60 -0.01819 -0.01165 0.000001000.00000 149 D61 -0.11400 0.10975 0.000001000.00000 150 D62 -0.16314 0.12124 0.000001000.00000 151 D63 -0.02149 0.05773 0.000001000.00000 152 D64 -0.07063 0.06922 0.000001000.00000 153 D65 0.05284 -0.00214 0.000001000.00000 154 D66 0.00370 0.00935 0.000001000.00000 155 D67 -0.03263 0.06865 0.000001000.00000 156 D68 -0.08177 0.08014 0.000001000.00000 157 D69 -0.00103 0.01621 0.000001000.00000 158 D70 -0.02923 0.01014 0.000001000.00000 159 D71 0.01195 -0.00862 0.000001000.00000 160 D72 0.01446 -0.01078 0.000001000.00000 161 D73 -0.01374 -0.01685 0.000001000.00000 162 D74 0.02744 -0.03561 0.000001000.00000 163 D75 0.01223 -0.01145 0.000001000.00000 164 D76 -0.01597 -0.01752 0.000001000.00000 165 D77 0.02521 -0.03628 0.000001000.00000 166 D78 0.03903 -0.02016 0.000001000.00000 167 D79 -0.01627 -0.00607 0.000001000.00000 168 D80 0.02841 -0.03577 0.000001000.00000 169 D81 -0.02689 -0.02168 0.000001000.00000 170 D82 0.00683 -0.02395 0.000001000.00000 171 D83 -0.04848 -0.00986 0.000001000.00000 172 D84 -0.00620 0.02633 0.000001000.00000 173 D85 -0.01533 0.05008 0.000001000.00000 174 D86 -0.00439 0.05707 0.000001000.00000 175 D87 -0.01351 0.08083 0.000001000.00000 176 D88 0.16594 -0.16539 0.000001000.00000 177 D89 0.15681 -0.14163 0.000001000.00000 178 D90 -0.01667 -0.00788 0.000001000.00000 179 D91 0.01277 -0.01948 0.000001000.00000 180 D92 0.15789 -0.09183 0.000001000.00000 181 D93 -0.02789 -0.04079 0.000001000.00000 182 D94 0.00156 -0.05238 0.000001000.00000 183 D95 0.14667 -0.12474 0.000001000.00000 184 D96 -0.18107 0.17433 0.000001000.00000 185 D97 -0.15162 0.16274 0.000001000.00000 186 D98 -0.00651 0.09038 0.000001000.00000 187 D99 -0.08570 0.12330 0.000001000.00000 188 D100 0.10116 -0.12581 0.000001000.00000 189 D101 0.00546 -0.03737 0.000001000.00000 190 D102 0.01277 -0.05618 0.000001000.00000 191 D103 -0.00411 0.00457 0.000001000.00000 192 D104 -0.01605 0.00712 0.000001000.00000 193 D105 0.00611 0.04001 0.000001000.00000 194 D106 0.00144 0.03132 0.000001000.00000 195 D107 -0.15883 0.11779 0.000001000.00000 196 D108 0.02116 0.03678 0.000001000.00000 197 D109 0.01649 0.02809 0.000001000.00000 198 D110 -0.14378 0.11456 0.000001000.00000 199 D111 -0.11171 0.05969 0.000001000.00000 200 D112 -0.18407 0.06215 0.000001000.00000 201 D113 0.06271 -0.02324 0.000001000.00000 202 D114 -0.00964 -0.02078 0.000001000.00000 203 D115 0.02509 0.00525 0.000001000.00000 204 D116 0.17446 -0.07276 0.000001000.00000 RFO step: Lambda0=2.909566497D-06 Lambda=-3.33597708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02804675 RMS(Int)= 0.00054914 Iteration 2 RMS(Cart)= 0.00065530 RMS(Int)= 0.00017894 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00054 0.00000 -0.00479 -0.00461 2.62894 R2 2.64221 -0.00046 0.00000 -0.00254 -0.00226 2.63994 R3 2.07981 -0.00012 0.00000 0.00017 0.00017 2.07997 R4 2.81480 0.00061 0.00000 0.00276 0.00275 2.81755 R5 4.10025 0.00022 0.00000 -0.01157 -0.01183 4.08842 R6 2.08241 0.00011 0.00000 0.00125 0.00125 2.08365 R7 4.55251 0.00033 0.00000 -0.01679 -0.01660 4.53591 R8 2.87732 0.00031 0.00000 -0.00003 -0.00012 2.87720 R9 2.12851 -0.00004 0.00000 -0.00016 -0.00016 2.12835 R10 2.12080 0.00000 0.00000 -0.00010 -0.00010 2.12070 R11 2.81223 0.00177 0.00000 0.00730 0.00705 2.81928 R12 2.12768 0.00009 0.00000 0.00019 0.00019 2.12787 R13 2.12261 -0.00017 0.00000 -0.00166 -0.00154 2.12107 R14 2.63378 -0.00064 0.00000 -0.00224 -0.00216 2.63162 R15 4.06976 0.00028 0.00000 0.01427 0.01402 4.08378 R16 2.08358 0.00000 0.00000 -0.00035 -0.00035 2.08323 R17 4.51813 -0.00018 0.00000 0.00120 0.00106 4.51919 R18 2.08015 -0.00009 0.00000 -0.00044 -0.00044 2.07971 R19 2.81232 -0.00006 0.00000 0.00083 0.00084 2.81316 R20 2.65635 0.00211 0.00000 0.00759 0.00741 2.66376 R21 2.06187 0.00074 0.00000 0.00735 0.00741 2.06929 R22 2.66365 0.00021 0.00000 -0.00064 -0.00065 2.66301 R23 2.30654 0.00001 0.00000 0.00022 0.00022 2.30676 R24 2.66192 0.00015 0.00000 0.00016 0.00015 2.66207 R25 2.81651 0.00020 0.00000 -0.00126 -0.00126 2.81526 R26 2.30627 0.00015 0.00000 0.00041 0.00041 2.30668 R27 2.07156 -0.00143 0.00000 -0.01059 -0.01043 2.06113 R28 4.18766 0.00078 0.00000 -0.00658 -0.00630 4.18136 A1 2.06121 0.00067 0.00000 0.00325 0.00311 2.06433 A2 2.10912 -0.00034 0.00000 -0.00223 -0.00217 2.10695 A3 2.10069 -0.00032 0.00000 -0.00171 -0.00166 2.09902 A4 2.08567 -0.00011 0.00000 0.00606 0.00606 2.09173 A5 1.69340 0.00006 0.00000 -0.00300 -0.00288 1.69053 A6 2.09645 0.00004 0.00000 -0.00105 -0.00105 2.09540 A7 2.16306 0.00020 0.00000 -0.00019 -0.00069 2.16237 A8 1.65232 0.00010 0.00000 0.00542 0.00507 1.65739 A9 2.03430 0.00004 0.00000 -0.00610 -0.00604 2.02826 A10 1.42597 0.00008 0.00000 0.01979 0.01974 1.44571 A11 1.70784 -0.00009 0.00000 0.00061 0.00067 1.70851 A12 1.44389 -0.00020 0.00000 -0.01892 -0.01874 1.42515 A13 1.97882 -0.00007 0.00000 0.00195 0.00155 1.98038 A14 1.87424 0.00016 0.00000 -0.00067 -0.00042 1.87382 A15 1.92426 -0.00010 0.00000 -0.00191 -0.00193 1.92234 A16 1.90550 -0.00028 0.00000 -0.00171 -0.00163 1.90388 A17 1.91922 0.00026 0.00000 0.00084 0.00101 1.92023 A18 1.85721 0.00002 0.00000 0.00143 0.00136 1.85857 A19 1.98589 -0.00032 0.00000 -0.00432 -0.00451 1.98138 A20 1.90231 0.00003 0.00000 0.00412 0.00420 1.90651 A21 1.91635 0.00034 0.00000 0.00420 0.00434 1.92069 A22 1.87840 0.00011 0.00000 -0.00131 -0.00123 1.87717 A23 1.91741 -0.00015 0.00000 0.00045 0.00027 1.91768 A24 1.85876 0.00000 0.00000 -0.00319 -0.00310 1.85566 A25 2.09918 0.00003 0.00000 -0.00069 -0.00063 2.09855 A26 1.65212 -0.00014 0.00000 -0.00101 -0.00145 1.65067 A27 2.02574 -0.00005 0.00000 -0.00247 -0.00246 2.02328 A28 1.46602 -0.00008 0.00000 -0.01515 -0.01539 1.45063 A29 1.68235 0.00028 0.00000 0.00527 0.00546 1.68781 A30 2.09288 0.00004 0.00000 0.00268 0.00267 2.09555 A31 2.15256 -0.00004 0.00000 0.00537 0.00525 2.15782 A32 1.71608 -0.00018 0.00000 -0.00329 -0.00320 1.71289 A33 1.40718 0.00007 0.00000 0.01030 0.01043 1.41761 A34 2.06520 -0.00011 0.00000 -0.00357 -0.00381 2.06139 A35 2.09952 0.00006 0.00000 0.00134 0.00143 2.10095 A36 2.10583 0.00006 0.00000 0.00143 0.00155 2.10738 A37 1.71181 0.00047 0.00000 0.03375 0.03403 1.74585 A38 1.88722 -0.00032 0.00000 -0.00855 -0.00899 1.87823 A39 1.55081 -0.00010 0.00000 -0.00521 -0.00499 1.54582 A40 1.87136 -0.00040 0.00000 -0.00468 -0.00466 1.86669 A41 2.11247 -0.00001 0.00000 -0.01364 -0.01378 2.09869 A42 2.19738 0.00041 0.00000 0.00956 0.00959 2.20697 A43 1.90068 0.00022 0.00000 0.00292 0.00287 1.90355 A44 2.35382 -0.00012 0.00000 -0.00230 -0.00230 2.35153 A45 2.02861 -0.00010 0.00000 -0.00051 -0.00050 2.02810 A46 1.88422 0.00034 0.00000 0.00024 0.00017 1.88439 A47 1.90287 -0.00007 0.00000 -0.00038 -0.00046 1.90241 A48 2.02861 0.00004 0.00000 0.00065 0.00065 2.02925 A49 2.35170 0.00003 0.00000 -0.00032 -0.00033 2.35138 A50 1.86846 -0.00018 0.00000 0.00712 0.00667 1.87513 A51 1.77036 0.00002 0.00000 -0.00997 -0.00969 1.76067 A52 1.54465 0.00011 0.00000 -0.00369 -0.00371 1.54095 A53 1.86557 -0.00009 0.00000 0.00194 0.00193 1.86750 A54 2.20282 0.00016 0.00000 0.00329 0.00348 2.20630 A55 2.09820 -0.00005 0.00000 -0.00230 -0.00242 2.09578 A56 1.77600 -0.00008 0.00000 -0.01539 -0.01612 1.75988 A57 1.12086 -0.00004 0.00000 0.00158 0.00135 1.12222 A58 1.12081 0.00023 0.00000 0.00651 0.00647 1.12728 A59 0.96715 0.00026 0.00000 0.00201 0.00190 0.96906 A60 1.77792 0.00040 0.00000 0.03918 0.03856 1.81648 D1 0.59486 0.00000 0.00000 -0.00586 -0.00589 0.58897 D2 -1.14067 -0.00013 0.00000 -0.01174 -0.01144 -1.15211 D3 -2.94418 -0.00007 0.00000 -0.01031 -0.01017 -2.95435 D4 -1.15776 -0.00017 0.00000 -0.03807 -0.03791 -1.19567 D5 -2.71312 0.00003 0.00000 -0.01071 -0.01087 -2.72399 D6 1.83453 -0.00009 0.00000 -0.01659 -0.01642 1.81811 D7 0.03103 -0.00003 0.00000 -0.01516 -0.01515 0.01588 D8 1.81745 -0.00013 0.00000 -0.04292 -0.04289 1.77456 D9 0.01548 -0.00001 0.00000 -0.00663 -0.00670 0.00878 D10 2.98808 0.00001 0.00000 -0.01180 -0.01195 2.97613 D11 -2.96056 -0.00004 0.00000 -0.00175 -0.00169 -2.96225 D12 0.01204 -0.00003 0.00000 -0.00692 -0.00694 0.00510 D13 -0.62035 0.00025 0.00000 0.03391 0.03399 -0.58636 D14 1.48605 -0.00003 0.00000 0.03252 0.03262 1.51867 D15 -2.78066 0.00003 0.00000 0.03284 0.03300 -2.74766 D16 1.13877 0.00035 0.00000 0.03477 0.03483 1.17361 D17 -3.03802 0.00007 0.00000 0.03338 0.03347 -3.00455 D18 -1.02154 0.00013 0.00000 0.03371 0.03385 -0.98770 D19 2.90488 0.00031 0.00000 0.03720 0.03713 2.94202 D20 -1.27190 0.00003 0.00000 0.03581 0.03577 -1.23614 D21 0.74457 0.00009 0.00000 0.03614 0.03614 0.78071 D22 1.55169 0.00050 0.00000 0.04656 0.04641 1.59810 D23 -2.62510 0.00022 0.00000 0.04517 0.04505 -2.58005 D24 -0.60863 0.00028 0.00000 0.04550 0.04543 -0.56320 D25 -0.99498 0.00006 0.00000 0.03555 0.03553 -0.95945 D26 0.94530 -0.00027 0.00000 0.04178 0.04167 0.98696 D27 -3.11029 0.00006 0.00000 0.04804 0.04803 -3.06226 D28 -3.09848 0.00015 0.00000 0.02883 0.02886 -3.06963 D29 -1.15821 -0.00019 0.00000 0.03505 0.03499 -1.12321 D30 1.06939 0.00014 0.00000 0.04132 0.04135 1.11075 D31 1.13130 0.00010 0.00000 0.03389 0.03391 1.16521 D32 3.07157 -0.00023 0.00000 0.04011 0.04005 3.11162 D33 -0.98401 0.00010 0.00000 0.04638 0.04641 -0.93760 D34 0.03745 0.00007 0.00000 0.05749 0.05748 0.09493 D35 -2.05886 0.00011 0.00000 0.03639 0.03635 -2.02251 D36 2.15960 0.00004 0.00000 0.04269 0.04285 2.20245 D37 0.07968 0.00000 0.00000 -0.04498 -0.04488 0.03481 D38 2.17595 -0.00004 0.00000 -0.04655 -0.04642 2.12953 D39 -2.07733 0.00017 0.00000 -0.04566 -0.04528 -2.12262 D40 -2.00895 0.00003 0.00000 -0.04421 -0.04422 -2.05317 D41 0.08732 -0.00001 0.00000 -0.04577 -0.04576 0.04156 D42 2.11722 0.00021 0.00000 -0.04489 -0.04462 2.07260 D43 2.24275 0.00002 0.00000 -0.04542 -0.04549 2.19726 D44 -1.94417 -0.00002 0.00000 -0.04699 -0.04704 -1.99121 D45 0.08573 0.00019 0.00000 -0.04610 -0.04590 0.03983 D46 0.49960 -0.00008 0.00000 0.03578 0.03575 0.53536 D47 -1.24903 -0.00033 0.00000 0.03034 0.03034 -1.21869 D48 -3.02279 -0.00004 0.00000 0.03503 0.03514 -2.98765 D49 -1.68795 0.00001 0.00000 0.03929 0.03944 -1.64851 D50 -1.61010 0.00000 0.00000 0.03423 0.03417 -1.57593 D51 2.92445 -0.00025 0.00000 0.02880 0.02876 2.95321 D52 1.15069 0.00004 0.00000 0.03348 0.03356 1.18425 D53 2.48553 0.00009 0.00000 0.03774 0.03785 2.52338 D54 2.65605 0.00001 0.00000 0.03850 0.03838 2.69442 D55 0.90741 -0.00023 0.00000 0.03306 0.03297 0.94038 D56 -0.86635 0.00005 0.00000 0.03775 0.03777 -0.82858 D57 0.46849 0.00010 0.00000 0.04201 0.04206 0.51055 D58 1.67889 -0.00025 0.00000 -0.04782 -0.04794 1.63095 D59 -0.51770 0.00003 0.00000 -0.04559 -0.04544 -0.56314 D60 -2.54714 -0.00003 0.00000 -0.04252 -0.04243 -2.58957 D61 -0.57534 0.00005 0.00000 -0.00875 -0.00863 -0.58397 D62 2.73588 0.00004 0.00000 -0.00354 -0.00335 2.73254 D63 1.15619 0.00006 0.00000 -0.00686 -0.00715 1.14904 D64 -1.81578 0.00005 0.00000 -0.00166 -0.00186 -1.81764 D65 2.96165 0.00003 0.00000 -0.00681 -0.00685 2.95480 D66 -0.01031 0.00002 0.00000 -0.00161 -0.00157 -0.01188 D67 1.23678 -0.00007 0.00000 -0.02672 -0.02699 1.20979 D68 -1.73519 -0.00008 0.00000 -0.02151 -0.02171 -1.75689 D69 1.05359 0.00036 0.00000 0.03975 0.03987 1.09346 D70 3.00565 0.00021 0.00000 0.04020 0.04024 3.04589 D71 -1.17345 0.00019 0.00000 0.03615 0.03617 -1.13728 D72 -1.06183 0.00032 0.00000 0.03977 0.03989 -1.02195 D73 0.89022 0.00017 0.00000 0.04023 0.04025 0.93048 D74 2.99431 0.00014 0.00000 0.03618 0.03618 3.03050 D75 3.09955 0.00025 0.00000 0.03646 0.03653 3.13608 D76 -1.23158 0.00010 0.00000 0.03692 0.03690 -1.19468 D77 0.87252 0.00007 0.00000 0.03287 0.03283 0.90534 D78 1.96289 0.00014 0.00000 0.03264 0.03258 1.99547 D79 -0.26455 0.00005 0.00000 -0.02228 -0.02215 -0.28670 D80 -0.17545 0.00018 0.00000 0.04271 0.04281 -0.13264 D81 -2.40289 0.00008 0.00000 -0.01221 -0.01192 -2.41481 D82 -2.26566 0.00009 0.00000 0.03163 0.03152 -2.23414 D83 1.79008 0.00000 0.00000 -0.02329 -0.02322 1.76687 D84 1.94210 -0.00033 0.00000 -0.00199 -0.00222 1.93988 D85 -1.21380 -0.00007 0.00000 0.00818 0.00804 -1.20575 D86 -0.01098 -0.00006 0.00000 -0.00463 -0.00453 -0.01551 D87 3.11631 0.00020 0.00000 0.00554 0.00573 3.12204 D88 -2.70839 -0.00017 0.00000 0.01005 0.00972 -2.69868 D89 0.41890 0.00009 0.00000 0.02022 0.01998 0.43888 D90 0.06701 -0.00025 0.00000 -0.04697 -0.04696 0.02005 D91 -1.81882 -0.00017 0.00000 -0.03954 -0.03965 -1.85848 D92 1.82973 -0.00018 0.00000 -0.04461 -0.04487 1.78486 D93 1.89702 -0.00002 0.00000 -0.01434 -0.01423 1.88279 D94 0.01119 0.00006 0.00000 -0.00691 -0.00692 0.00427 D95 -2.62345 0.00005 0.00000 -0.01198 -0.01214 -2.63558 D96 -1.71644 -0.00006 0.00000 -0.03780 -0.03764 -1.75407 D97 2.68091 0.00003 0.00000 -0.03037 -0.03033 2.65059 D98 0.04628 0.00001 0.00000 -0.03544 -0.03554 0.01074 D99 -1.72342 -0.00049 0.00000 -0.03532 -0.03558 -1.75900 D100 1.94953 -0.00037 0.00000 -0.01227 -0.01275 1.93678 D101 0.00594 0.00003 0.00000 0.01491 0.01477 0.02070 D102 -3.12435 -0.00017 0.00000 0.00690 0.00666 -3.11769 D103 0.00103 0.00001 0.00000 -0.01920 -0.01905 -0.01802 D104 3.13929 -0.00009 0.00000 -0.03169 -0.03149 3.10780 D105 -1.96218 0.00017 0.00000 0.01189 0.01221 -1.94997 D106 -0.00793 -0.00005 0.00000 0.01631 0.01623 0.00829 D107 2.66316 0.00004 0.00000 0.02285 0.02299 2.68615 D108 1.18363 0.00029 0.00000 0.02766 0.02790 1.21153 D109 3.13788 0.00008 0.00000 0.03207 0.03192 -3.11339 D110 -0.47422 0.00017 0.00000 0.03862 0.03868 -0.43554 D111 -1.92248 0.00010 0.00000 -0.00694 -0.00641 -1.92890 D112 -1.19323 0.00027 0.00000 -0.03617 -0.03628 -1.22951 D113 1.78674 0.00009 0.00000 -0.01400 -0.01365 1.77309 D114 2.51599 0.00025 0.00000 -0.04322 -0.04352 2.47247 D115 0.35961 0.00019 0.00000 0.03039 0.03012 0.38973 D116 -0.45693 0.00006 0.00000 0.06333 0.06373 -0.39320 Item Value Threshold Converged? Maximum Force 0.002106 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.130034 0.001800 NO RMS Displacement 0.028073 0.001200 NO Predicted change in Energy=-1.874265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368650 -0.646666 0.538138 2 6 0 1.357076 -1.360910 -0.131372 3 6 0 2.741360 -0.813206 -0.213885 4 6 0 2.788268 0.706394 -0.296149 5 6 0 1.443042 1.348113 -0.230409 6 6 0 0.414738 0.748829 0.492617 7 6 0 0.798613 -0.760425 -2.133437 8 6 0 -0.632475 -1.170401 -2.137378 9 8 0 -1.441665 -0.016985 -2.163655 10 6 0 -0.594202 1.107564 -2.204374 11 6 0 0.822758 0.648247 -2.178622 12 1 0 -0.513256 -1.159399 0.951454 13 1 0 1.255613 -2.450530 -0.266305 14 1 0 3.291323 -1.149133 0.709797 15 1 0 3.283121 -1.262213 -1.088113 16 1 0 3.397382 1.105756 0.562579 17 1 0 3.317572 1.024834 -1.233308 18 1 0 1.414803 2.430592 -0.437113 19 1 0 -0.427398 1.346171 0.873622 20 1 0 1.567286 -1.437047 -2.521237 21 8 0 -1.219602 -2.240560 -2.126841 22 8 0 -1.143368 2.195828 -2.268143 23 1 0 1.606553 1.268667 -2.614941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391176 0.000000 3 C 2.494599 1.490984 0.000000 4 C 2.895057 2.519764 1.522548 0.000000 5 C 2.392514 2.712195 2.521349 1.491898 0.000000 6 C 1.396998 2.393399 2.890029 2.501519 1.392593 7 C 2.708343 2.163499 2.731617 3.079921 2.912514 8 C 2.904296 2.831725 3.900023 4.314391 3.779843 9 O 3.312616 3.710695 4.683297 4.680084 3.731282 10 C 3.394964 3.768048 4.333288 3.904276 2.846887 11 C 3.043649 2.917780 3.110799 2.722190 2.161042 12 H 1.100674 2.170543 3.474247 3.992212 3.392862 13 H 2.165123 1.102622 2.211566 3.509430 3.803434 14 H 2.970514 2.119841 1.126275 2.169786 3.245977 15 H 3.393778 2.152846 1.122224 2.178877 3.306864 16 H 3.499257 3.275494 2.171561 1.126021 2.122973 17 H 3.824666 3.278656 2.179366 1.122423 2.150391 18 H 3.393386 3.804247 3.511667 2.208876 1.102400 19 H 2.172013 3.394502 3.985801 3.481118 2.171965 20 H 3.379527 2.400301 2.662987 3.322071 3.608386 21 O 3.487859 3.375641 4.624496 5.300849 4.854349 22 O 4.270970 4.844419 5.325915 4.643806 3.400073 23 H 3.891376 3.625608 3.374471 2.662593 2.391452 6 7 8 9 10 6 C 0.000000 7 C 3.053091 0.000000 8 C 3.420084 1.488660 0.000000 9 O 3.329938 2.360606 1.409202 0.000000 10 C 2.901795 2.331169 2.279271 1.408709 0.000000 11 C 2.704093 1.409603 2.329568 2.360163 1.489769 12 H 2.170953 3.375904 3.091151 3.445425 3.886506 13 H 3.393955 2.559587 2.950342 4.098461 4.453983 14 H 3.453138 3.801141 4.847994 5.651518 5.355593 15 H 3.843256 2.741765 4.054784 5.003098 4.679265 16 H 3.004739 4.183866 5.358209 5.666505 4.856828 17 H 3.388427 3.215981 4.608608 4.959967 4.031351 18 H 2.166300 3.666032 4.477655 4.138960 2.984915 19 H 1.100534 3.870820 3.929544 3.480227 3.091734 20 H 3.897402 1.095019 2.248866 3.346376 3.353726 21 O 4.297566 2.502806 1.220684 2.234939 3.406915 22 O 3.484724 3.539614 3.407288 2.235272 1.220643 23 H 3.368616 2.236476 3.345200 3.338891 2.244514 11 12 13 14 15 11 C 0.000000 12 H 3.853556 0.000000 13 H 3.666980 2.505764 0.000000 14 H 4.203255 3.812259 2.605864 0.000000 15 H 3.300372 4.310787 2.489630 1.801482 0.000000 16 H 3.788428 4.535994 4.233367 2.262178 2.888792 17 H 2.694352 4.921311 4.155109 2.915902 2.291911 18 H 2.561274 4.305063 4.886703 4.201328 4.189418 19 H 3.371377 2.508249 4.306611 4.481324 4.941662 20 H 2.240571 4.057749 2.491788 3.673524 2.242432 21 O 3.538237 3.338223 3.103606 5.439317 4.723413 22 O 2.503732 4.692590 5.599206 6.302648 5.739715 23 H 1.090701 4.807106 4.412673 4.442757 3.398153 16 17 18 19 20 16 H 0.000000 17 H 1.799480 0.000000 18 H 2.585574 2.496118 0.000000 19 H 3.844931 4.308968 2.507529 0.000000 20 H 4.396023 3.283766 4.396072 4.821839 0.000000 21 O 6.304550 5.661020 5.622716 4.742890 2.927103 22 O 5.460738 4.726742 3.154683 3.332449 4.539767 23 H 3.651061 2.212680 2.475837 4.038940 2.707621 21 22 23 21 O 0.000000 22 O 4.439293 0.000000 23 H 4.532115 2.922663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850537 -0.678737 -1.443557 2 6 0 -1.302456 -1.350622 -0.312314 3 6 0 -2.407233 -0.770265 0.503581 4 6 0 -2.397933 0.751782 0.541522 5 6 0 -1.314251 1.361388 -0.282962 6 6 0 -0.861164 0.718172 -1.432006 7 6 0 0.274271 -0.702953 1.020046 8 6 0 1.466204 -1.144124 0.244951 9 8 0 2.155944 -0.008585 -0.224792 10 6 0 1.475545 1.135115 0.237234 11 6 0 0.281735 0.706630 1.018661 12 1 0 -0.347197 -1.222959 -2.257164 13 1 0 -1.145079 -2.437690 -0.215923 14 1 0 -3.377941 -1.121467 0.053163 15 1 0 -2.373509 -1.180831 1.547461 16 1 0 -3.380508 1.138610 0.150585 17 1 0 -2.317574 1.109741 1.602296 18 1 0 -1.174144 2.448682 -0.167001 19 1 0 -0.371027 1.285103 -2.237940 20 1 0 -0.151122 -1.350527 1.793837 21 8 0 1.946887 -2.226820 -0.049637 22 8 0 1.969674 2.212411 -0.054725 23 1 0 -0.127035 1.356986 1.792982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580088 0.8548279 0.6490788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4057083353 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007112 -0.001316 -0.001023 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514432912531E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634627 0.000160097 0.000962837 2 6 0.001609342 -0.001306918 -0.000951964 3 6 -0.000276027 0.000014778 0.000130743 4 6 -0.000854326 0.000542440 0.000240255 5 6 0.001092955 0.000390954 -0.000132919 6 6 0.000151241 0.000342342 -0.000504991 7 6 0.000726904 0.000463625 -0.000935718 8 6 -0.000471181 -0.000099959 0.001241293 9 8 -0.000095648 -0.000062544 -0.000428778 10 6 0.000051211 -0.000267327 -0.000268555 11 6 -0.000987448 -0.001772549 0.000275825 12 1 -0.000029018 -0.000035593 0.000175895 13 1 -0.000038964 0.000104641 0.000084979 14 1 0.000049278 -0.000026455 -0.000103469 15 1 -0.000041369 0.000091730 -0.000060091 16 1 -0.000166174 -0.000253981 0.000125319 17 1 0.000230564 -0.000167891 -0.000070672 18 1 -0.000297670 0.000064648 0.000086040 19 1 0.000045029 0.000020670 0.000162816 20 1 -0.000688020 0.001377069 0.000487125 21 8 0.000059129 0.000184775 -0.000178737 22 8 0.000100075 -0.000303195 0.000426481 23 1 0.001464747 0.000538641 -0.000763713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772549 RMS 0.000614737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489120 RMS 0.000242272 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 25 31 32 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 --- -0.03322 -0.00149 0.00302 0.00468 0.00626 Eigenvalues --- 0.00799 0.00968 0.01166 0.01483 0.01615 Eigenvalues --- 0.01842 0.01980 0.02082 0.02220 0.02333 Eigenvalues --- 0.02524 0.02830 0.02924 0.03249 0.03324 Eigenvalues --- 0.03383 0.03475 0.03641 0.03791 0.03941 Eigenvalues --- 0.04174 0.04371 0.05105 0.05445 0.06807 Eigenvalues --- 0.07356 0.07958 0.09517 0.09858 0.09974 Eigenvalues --- 0.10890 0.13283 0.13904 0.15523 0.20044 Eigenvalues --- 0.24107 0.25446 0.25659 0.28277 0.29031 Eigenvalues --- 0.31176 0.31552 0.32278 0.32671 0.33123 Eigenvalues --- 0.33855 0.35387 0.35631 0.36099 0.36419 Eigenvalues --- 0.37464 0.38727 0.41790 0.46136 0.52261 Eigenvalues --- 0.63949 1.16274 1.172771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 D96 A57 R17 1 0.49048 0.37638 0.17979 0.17333 0.16658 D88 D97 R7 A39 D5 1 -0.16285 0.16237 0.14896 -0.14816 -0.13405 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 -0.06987 -0.00007 -0.03322 2 R2 -0.02981 0.06348 -0.00056 -0.00149 3 R3 -0.00339 0.00238 0.00013 0.00302 4 R4 0.01756 -0.01868 0.00021 0.00468 5 R5 -0.35355 0.49048 -0.00023 0.00626 6 R6 0.00748 -0.00634 -0.00003 0.00799 7 R7 -0.03937 0.14896 -0.00012 0.00968 8 R8 -0.01251 -0.00385 -0.00044 0.01166 9 R9 -0.00337 0.00257 0.00005 0.01483 10 R10 -0.00144 -0.00088 0.00028 0.01615 11 R11 0.00173 -0.01636 0.00022 0.01842 12 R12 -0.00325 0.00326 -0.00013 0.01980 13 R13 -0.01147 0.01661 0.00043 0.02082 14 R14 0.04950 -0.07815 0.00022 0.02220 15 R15 -0.35727 0.37638 0.00030 0.02333 16 R16 0.00759 -0.00594 -0.00057 0.02524 17 R17 -0.02987 0.16658 -0.00022 0.02830 18 R18 -0.00331 0.00411 -0.00009 0.02924 19 R19 0.01508 0.00446 -0.00025 0.03249 20 R20 0.09729 -0.07647 -0.00004 0.03324 21 R21 0.01174 -0.02603 -0.00002 0.03383 22 R22 -0.01455 -0.01166 -0.00039 0.03475 23 R23 -0.00045 -0.00059 0.00013 0.03641 24 R24 -0.01532 0.00106 -0.00021 0.03791 25 R25 0.01299 0.01193 0.00020 0.03941 26 R26 -0.00043 -0.00151 -0.00011 0.04174 27 R27 0.02062 -0.05106 -0.00024 0.04371 28 R28 0.19537 0.01502 -0.00012 0.05105 29 A1 -0.01466 0.00845 -0.00033 0.05445 30 A2 -0.00469 0.01816 -0.00003 0.06807 31 A3 0.02641 -0.02795 -0.00009 0.07356 32 A4 -0.03500 0.03529 -0.00007 0.07958 33 A5 0.02882 -0.05127 -0.00022 0.09517 34 A6 -0.01753 0.02740 -0.00020 0.09858 35 A7 0.03834 -0.07739 0.00016 0.09974 36 A8 0.06529 -0.05924 -0.00001 0.10890 37 A9 -0.00544 -0.00178 -0.00047 0.13283 38 A10 0.05935 -0.03893 0.00004 0.13904 39 A11 0.05542 -0.04604 -0.00012 0.15523 40 A12 0.04877 -0.03944 0.00019 0.20044 41 A13 -0.01376 0.02142 -0.00170 0.24107 42 A14 0.00781 -0.00901 0.00151 0.25446 43 A15 -0.00457 -0.00469 -0.00097 0.25659 44 A16 0.00322 -0.01888 0.00011 0.28277 45 A17 0.00325 0.00693 -0.00057 0.29031 46 A18 0.00546 0.00242 -0.00033 0.31176 47 A19 -0.00525 0.00403 -0.00009 0.31552 48 A20 0.00282 -0.00156 0.00009 0.32278 49 A21 0.01026 0.01256 -0.00010 0.32671 50 A22 0.00342 -0.00363 -0.00013 0.33123 51 A23 -0.01717 -0.00140 -0.00044 0.33855 52 A24 0.00671 -0.01150 0.00037 0.35387 53 A25 -0.03249 0.03730 -0.00017 0.35631 54 A26 0.06859 -0.03663 -0.00004 0.36099 55 A27 -0.00807 -0.01591 -0.00010 0.36419 56 A28 0.05639 -0.01607 0.00072 0.37464 57 A29 0.03098 -0.02945 0.00046 0.38727 58 A30 -0.01726 0.01827 -0.00047 0.41790 59 A31 0.04278 -0.06401 0.00103 0.46136 60 A32 0.05165 -0.03735 -0.00050 0.52261 61 A33 0.04781 -0.02853 0.00040 0.63949 62 A34 -0.01692 0.01477 -0.00013 1.16274 63 A35 0.02714 -0.02929 -0.00041 1.17277 64 A36 -0.00264 0.01269 0.000001000.00000 65 A37 -0.00752 -0.02531 0.000001000.00000 66 A38 0.00779 -0.02429 0.000001000.00000 67 A39 0.14490 -0.14816 0.000001000.00000 68 A40 -0.02538 0.02283 0.000001000.00000 69 A41 0.01642 0.00956 0.000001000.00000 70 A42 -0.06774 0.07048 0.000001000.00000 71 A43 0.02137 -0.00508 0.000001000.00000 72 A44 -0.01336 0.00409 0.000001000.00000 73 A45 -0.00804 0.00108 0.000001000.00000 74 A46 0.00483 -0.01573 0.000001000.00000 75 A47 0.01916 0.00707 0.000001000.00000 76 A48 -0.00733 -0.00228 0.000001000.00000 77 A49 -0.01199 -0.00482 0.000001000.00000 78 A50 0.00833 -0.01093 0.000001000.00000 79 A51 -0.01812 0.02267 0.000001000.00000 80 A52 0.15001 -0.07870 0.000001000.00000 81 A53 -0.01999 -0.00841 0.000001000.00000 82 A54 -0.06814 0.05270 0.000001000.00000 83 A55 0.01202 -0.00659 0.000001000.00000 84 A56 -0.03090 0.03891 0.000001000.00000 85 A57 -0.15411 0.17333 0.000001000.00000 86 A58 -0.16081 0.11147 0.000001000.00000 87 A59 -0.02430 -0.02552 0.000001000.00000 88 A60 -0.11630 0.05808 0.000001000.00000 89 D1 0.11181 -0.12243 0.000001000.00000 90 D2 0.02552 -0.02977 0.000001000.00000 91 D3 -0.05350 0.04956 0.000001000.00000 92 D4 0.02843 -0.03945 0.000001000.00000 93 D5 0.16092 -0.13405 0.000001000.00000 94 D6 0.07463 -0.04139 0.000001000.00000 95 D7 -0.00439 0.03794 0.000001000.00000 96 D8 0.07754 -0.05107 0.000001000.00000 97 D9 -0.00454 0.00267 0.000001000.00000 98 D10 0.04367 -0.00763 0.000001000.00000 99 D11 -0.05028 0.00957 0.000001000.00000 100 D12 -0.00207 -0.00074 0.000001000.00000 101 D13 -0.10041 0.12009 0.000001000.00000 102 D14 -0.09953 0.10348 0.000001000.00000 103 D15 -0.09109 0.09890 0.000001000.00000 104 D16 -0.03441 0.03152 0.000001000.00000 105 D17 -0.03353 0.01491 0.000001000.00000 106 D18 -0.02509 0.01033 0.000001000.00000 107 D19 0.06112 -0.05162 0.000001000.00000 108 D20 0.06200 -0.06822 0.000001000.00000 109 D21 0.07044 -0.07280 0.000001000.00000 110 D22 -0.02755 0.01374 0.000001000.00000 111 D23 -0.02666 -0.00286 0.000001000.00000 112 D24 -0.01822 -0.00744 0.000001000.00000 113 D25 0.03498 0.00530 0.000001000.00000 114 D26 0.00654 0.01225 0.000001000.00000 115 D27 -0.00879 0.02570 0.000001000.00000 116 D28 0.05322 -0.01050 0.000001000.00000 117 D29 0.02478 -0.00355 0.000001000.00000 118 D30 0.00945 0.00989 0.000001000.00000 119 D31 0.03627 0.01103 0.000001000.00000 120 D32 0.00783 0.01798 0.000001000.00000 121 D33 -0.00750 0.03143 0.000001000.00000 122 D34 -0.00840 0.02641 0.000001000.00000 123 D35 -0.01741 0.03079 0.000001000.00000 124 D36 0.01275 0.01490 0.000001000.00000 125 D37 -0.01038 -0.01133 0.000001000.00000 126 D38 -0.00748 -0.01440 0.000001000.00000 127 D39 0.00811 -0.02203 0.000001000.00000 128 D40 -0.01364 -0.00058 0.000001000.00000 129 D41 -0.01074 -0.00366 0.000001000.00000 130 D42 0.00485 -0.01129 0.000001000.00000 131 D43 -0.02393 0.00349 0.000001000.00000 132 D44 -0.02104 0.00041 0.000001000.00000 133 D45 -0.00545 -0.00722 0.000001000.00000 134 D46 0.11712 -0.09893 0.000001000.00000 135 D47 0.04525 -0.04919 0.000001000.00000 136 D48 -0.04659 0.01448 0.000001000.00000 137 D49 0.03948 -0.02265 0.000001000.00000 138 D50 0.11449 -0.09697 0.000001000.00000 139 D51 0.04262 -0.04723 0.000001000.00000 140 D52 -0.04922 0.01644 0.000001000.00000 141 D53 0.03685 -0.02069 0.000001000.00000 142 D54 0.11362 -0.08063 0.000001000.00000 143 D55 0.04175 -0.03089 0.000001000.00000 144 D56 -0.05009 0.03278 0.000001000.00000 145 D57 0.03598 -0.00435 0.000001000.00000 146 D58 -0.01908 -0.00653 0.000001000.00000 147 D59 -0.00745 -0.01957 0.000001000.00000 148 D60 -0.00649 -0.00833 0.000001000.00000 149 D61 -0.11281 0.10850 0.000001000.00000 150 D62 -0.16430 0.12322 0.000001000.00000 151 D63 -0.02013 0.05541 0.000001000.00000 152 D64 -0.07162 0.07013 0.000001000.00000 153 D65 0.05588 -0.00243 0.000001000.00000 154 D66 0.00439 0.01228 0.000001000.00000 155 D67 -0.02744 0.06822 0.000001000.00000 156 D68 -0.07893 0.08294 0.000001000.00000 157 D69 -0.01126 0.01559 0.000001000.00000 158 D70 -0.03800 0.01213 0.000001000.00000 159 D71 0.00365 -0.00899 0.000001000.00000 160 D72 0.00403 -0.01080 0.000001000.00000 161 D73 -0.02271 -0.01426 0.000001000.00000 162 D74 0.01893 -0.03538 0.000001000.00000 163 D75 0.00271 -0.01414 0.000001000.00000 164 D76 -0.02403 -0.01761 0.000001000.00000 165 D77 0.01762 -0.03872 0.000001000.00000 166 D78 0.03093 -0.01997 0.000001000.00000 167 D79 -0.01032 -0.00427 0.000001000.00000 168 D80 0.01933 -0.03709 0.000001000.00000 169 D81 -0.02191 -0.02139 0.000001000.00000 170 D82 -0.00121 -0.02642 0.000001000.00000 171 D83 -0.04245 -0.01072 0.000001000.00000 172 D84 -0.00491 0.02476 0.000001000.00000 173 D85 -0.01656 0.05581 0.000001000.00000 174 D86 -0.00243 0.05424 0.000001000.00000 175 D87 -0.01408 0.08529 0.000001000.00000 176 D88 0.16497 -0.16285 0.000001000.00000 177 D89 0.15332 -0.13180 0.000001000.00000 178 D90 -0.00661 -0.00380 0.000001000.00000 179 D91 0.01888 -0.02122 0.000001000.00000 180 D92 0.16750 -0.09259 0.000001000.00000 181 D93 -0.02261 -0.03273 0.000001000.00000 182 D94 0.00288 -0.05016 0.000001000.00000 183 D95 0.15150 -0.12153 0.000001000.00000 184 D96 -0.17365 0.17979 0.000001000.00000 185 D97 -0.14816 0.16237 0.000001000.00000 186 D98 0.00046 0.09100 0.000001000.00000 187 D99 -0.07800 0.11580 0.000001000.00000 188 D100 0.10576 -0.12855 0.000001000.00000 189 D101 0.00108 -0.03540 0.000001000.00000 190 D102 0.01034 -0.05999 0.000001000.00000 191 D103 0.00090 0.00376 0.000001000.00000 192 D104 -0.00778 0.00202 0.000001000.00000 193 D105 0.00234 0.03606 0.000001000.00000 194 D106 -0.00257 0.03054 0.000001000.00000 195 D107 -0.16668 0.11696 0.000001000.00000 196 D108 0.01312 0.03819 0.000001000.00000 197 D109 0.00821 0.03267 0.000001000.00000 198 D110 -0.15590 0.11909 0.000001000.00000 199 D111 -0.11037 0.06207 0.000001000.00000 200 D112 -0.17885 0.07097 0.000001000.00000 201 D113 0.06784 -0.02035 0.000001000.00000 202 D114 -0.00064 -0.01146 0.000001000.00000 203 D115 0.01722 0.00262 0.000001000.00000 204 D116 0.15763 -0.07804 0.000001000.00000 RFO step: Lambda0=1.432094122D-07 Lambda=-1.68782011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05160192 RMS(Int)= 0.00224472 Iteration 2 RMS(Cart)= 0.00238191 RMS(Int)= 0.00074849 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00074848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 0.00149 0.00000 0.02144 0.02217 2.65111 R2 2.63994 0.00044 0.00000 0.00557 0.00625 2.64619 R3 2.07997 0.00011 0.00000 -0.00020 -0.00020 2.07977 R4 2.81755 -0.00027 0.00000 -0.00637 -0.00604 2.81151 R5 4.08842 0.00007 0.00000 0.03603 0.03567 4.12409 R6 2.08365 -0.00011 0.00000 -0.00405 -0.00405 2.07960 R7 4.53591 -0.00025 0.00000 0.00790 0.00804 4.54395 R8 2.87720 -0.00003 0.00000 0.00067 0.00048 2.87767 R9 2.12835 -0.00005 0.00000 -0.00082 -0.00082 2.12753 R10 2.12070 -0.00001 0.00000 0.00208 0.00208 2.12278 R11 2.81928 -0.00055 0.00000 -0.01068 -0.01178 2.80750 R12 2.12787 -0.00008 0.00000 0.00091 0.00091 2.12879 R13 2.12107 0.00019 0.00000 0.00060 0.00166 2.12273 R14 2.63162 0.00024 0.00000 0.00514 0.00506 2.63668 R15 4.08378 0.00015 0.00000 -0.01146 -0.01263 4.07115 R16 2.08323 0.00005 0.00000 -0.00078 -0.00078 2.08246 R17 4.51919 0.00042 0.00000 0.05284 0.05246 4.57165 R18 2.07971 0.00003 0.00000 0.00130 0.00130 2.08101 R19 2.81316 0.00036 0.00000 0.00120 0.00104 2.81420 R20 2.66376 -0.00103 0.00000 -0.01786 -0.01852 2.64524 R21 2.06929 -0.00112 0.00000 -0.02020 -0.02026 2.04903 R22 2.66301 -0.00027 0.00000 0.00167 0.00170 2.66470 R23 2.30676 -0.00019 0.00000 -0.00091 -0.00091 2.30585 R24 2.66207 -0.00006 0.00000 0.00348 0.00366 2.66574 R25 2.81526 -0.00008 0.00000 -0.00082 -0.00073 2.81453 R26 2.30668 -0.00034 0.00000 -0.00102 -0.00102 2.30566 R27 2.06113 0.00133 0.00000 0.02310 0.02319 2.08432 R28 4.18136 -0.00017 0.00000 0.06530 0.06661 4.24796 A1 2.06433 -0.00070 0.00000 -0.00706 -0.00748 2.05684 A2 2.10695 0.00038 0.00000 0.00308 0.00327 2.11022 A3 2.09902 0.00031 0.00000 0.00483 0.00504 2.10407 A4 2.09173 -0.00002 0.00000 0.00928 0.00869 2.10041 A5 1.69053 -0.00005 0.00000 -0.01071 -0.01004 1.68049 A6 2.09540 -0.00002 0.00000 -0.00177 -0.00194 2.09346 A7 2.16237 -0.00029 0.00000 -0.01802 -0.01761 2.14476 A8 1.65739 -0.00003 0.00000 -0.02814 -0.02918 1.62821 A9 2.02826 0.00006 0.00000 0.00520 0.00548 2.03374 A10 1.44571 0.00007 0.00000 -0.01117 -0.01211 1.43361 A11 1.70851 0.00005 0.00000 0.00623 0.00641 1.71493 A12 1.42515 0.00023 0.00000 -0.00104 -0.00061 1.42455 A13 1.98038 0.00019 0.00000 0.00853 0.00569 1.98607 A14 1.87382 -0.00014 0.00000 0.00759 0.00855 1.88237 A15 1.92234 0.00007 0.00000 -0.00482 -0.00413 1.91820 A16 1.90388 0.00010 0.00000 0.00282 0.00367 1.90755 A17 1.92023 -0.00025 0.00000 -0.00839 -0.00757 1.91266 A18 1.85857 0.00003 0.00000 -0.00616 -0.00661 1.85196 A19 1.98138 0.00012 0.00000 0.00671 0.00491 1.98629 A20 1.90651 -0.00001 0.00000 -0.00973 -0.00943 1.89708 A21 1.92069 -0.00029 0.00000 -0.00684 -0.00488 1.91581 A22 1.87717 -0.00001 0.00000 -0.00747 -0.00662 1.87055 A23 1.91768 0.00017 0.00000 0.00908 0.00779 1.92547 A24 1.85566 0.00003 0.00000 0.00826 0.00826 1.86393 A25 2.09855 0.00000 0.00000 -0.01896 -0.01862 2.07993 A26 1.65067 0.00005 0.00000 0.00742 0.00613 1.65680 A27 2.02328 0.00014 0.00000 0.01941 0.01940 2.04268 A28 1.45063 -0.00006 0.00000 -0.01776 -0.01862 1.43201 A29 1.68781 -0.00017 0.00000 0.01008 0.01082 1.69863 A30 2.09555 -0.00016 0.00000 -0.00571 -0.00587 2.08968 A31 2.15782 0.00010 0.00000 0.01478 0.01386 2.17168 A32 1.71289 0.00018 0.00000 -0.00404 -0.00409 1.70880 A33 1.41761 0.00005 0.00000 0.02467 0.02552 1.44313 A34 2.06139 0.00034 0.00000 0.01125 0.00997 2.07136 A35 2.10095 -0.00020 0.00000 -0.00661 -0.00607 2.09488 A36 2.10738 -0.00013 0.00000 -0.00191 -0.00133 2.10605 A37 1.74585 -0.00032 0.00000 -0.02498 -0.02385 1.72200 A38 1.87823 0.00014 0.00000 -0.00138 -0.00286 1.87536 A39 1.54582 0.00009 0.00000 -0.00826 -0.00811 1.53771 A40 1.86669 0.00021 0.00000 0.01219 0.01196 1.87866 A41 2.09869 0.00015 0.00000 0.02389 0.02360 2.12229 A42 2.20697 -0.00033 0.00000 -0.01873 -0.01862 2.18835 A43 1.90355 -0.00008 0.00000 -0.00825 -0.00896 1.89460 A44 2.35153 0.00008 0.00000 0.00600 0.00616 2.35768 A45 2.02810 -0.00001 0.00000 0.00215 0.00233 2.03043 A46 1.88439 -0.00028 0.00000 -0.00051 -0.00094 1.88345 A47 1.90241 0.00026 0.00000 0.00201 0.00155 1.90396 A48 2.02925 -0.00019 0.00000 -0.00268 -0.00279 2.02646 A49 2.35138 -0.00006 0.00000 0.00130 0.00119 2.35257 A50 1.87513 0.00022 0.00000 0.01215 0.01152 1.88665 A51 1.76067 -0.00009 0.00000 -0.05226 -0.05170 1.70897 A52 1.54095 -0.00015 0.00000 0.02853 0.02875 1.56970 A53 1.86750 -0.00012 0.00000 -0.00425 -0.00432 1.86318 A54 2.20630 -0.00013 0.00000 -0.02492 -0.02541 2.18089 A55 2.09578 0.00028 0.00000 0.03329 0.03416 2.12995 A56 1.75988 0.00001 0.00000 -0.03776 -0.03994 1.71994 A57 1.12222 0.00015 0.00000 0.01426 0.01413 1.13635 A58 1.12728 -0.00013 0.00000 -0.02872 -0.02880 1.09849 A59 0.96906 -0.00007 0.00000 -0.01314 -0.01353 0.95553 A60 1.81648 -0.00017 0.00000 0.02659 0.02172 1.83820 D1 0.58897 0.00002 0.00000 -0.01834 -0.01910 0.56987 D2 -1.15211 0.00009 0.00000 0.01910 0.01944 -1.13268 D3 -2.95435 0.00007 0.00000 0.01885 0.01858 -2.93577 D4 -1.19567 0.00016 0.00000 0.00308 0.00378 -1.19189 D5 -2.72399 -0.00002 0.00000 -0.01229 -0.01308 -2.73707 D6 1.81811 0.00005 0.00000 0.02515 0.02546 1.84357 D7 0.01588 0.00003 0.00000 0.02490 0.02461 0.04048 D8 1.77456 0.00012 0.00000 0.00913 0.00981 1.78436 D9 0.00878 -0.00008 0.00000 -0.02737 -0.02733 -0.01855 D10 2.97613 -0.00002 0.00000 -0.00997 -0.01010 2.96602 D11 -2.96225 -0.00004 0.00000 -0.03321 -0.03316 -2.99541 D12 0.00510 0.00002 0.00000 -0.01582 -0.01593 -0.01083 D13 -0.58636 -0.00006 0.00000 0.09704 0.09699 -0.48937 D14 1.51867 0.00008 0.00000 0.11111 0.11122 1.62989 D15 -2.74766 0.00008 0.00000 0.10551 0.10595 -2.64171 D16 1.17361 -0.00014 0.00000 0.06944 0.06922 1.24283 D17 -3.00455 0.00000 0.00000 0.08351 0.08345 -2.92109 D18 -0.98770 0.00000 0.00000 0.07791 0.07819 -0.90951 D19 2.94202 -0.00009 0.00000 0.06284 0.06224 3.00426 D20 -1.23614 0.00005 0.00000 0.07691 0.07648 -1.15966 D21 0.78071 0.00005 0.00000 0.07131 0.07121 0.85192 D22 1.59810 -0.00038 0.00000 0.07125 0.07086 1.66896 D23 -2.58005 -0.00023 0.00000 0.08532 0.08509 -2.49496 D24 -0.56320 -0.00024 0.00000 0.07972 0.07982 -0.48338 D25 -0.95945 0.00007 0.00000 0.05200 0.05215 -0.90730 D26 0.98696 0.00021 0.00000 0.05465 0.05468 1.04164 D27 -3.06226 -0.00008 0.00000 0.03112 0.03115 -3.03111 D28 -3.06963 0.00010 0.00000 0.04977 0.05002 -3.01960 D29 -1.12321 0.00024 0.00000 0.05242 0.05256 -1.07066 D30 1.11075 -0.00005 0.00000 0.02889 0.02903 1.13978 D31 1.16521 0.00004 0.00000 0.04904 0.04918 1.21439 D32 3.11162 0.00018 0.00000 0.05169 0.05171 -3.11985 D33 -0.93760 -0.00011 0.00000 0.02816 0.02819 -0.90941 D34 0.09493 -0.00012 0.00000 0.03624 0.03595 0.13089 D35 -2.02251 -0.00006 0.00000 0.03744 0.03803 -1.98448 D36 2.20245 -0.00006 0.00000 0.02923 0.02933 2.23178 D37 0.03481 -0.00010 0.00000 -0.12407 -0.12420 -0.08939 D38 2.12953 -0.00005 0.00000 -0.13603 -0.13603 1.99350 D39 -2.12262 -0.00019 0.00000 -0.13561 -0.13426 -2.25688 D40 -2.05317 -0.00012 0.00000 -0.14115 -0.14142 -2.19459 D41 0.04156 -0.00006 0.00000 -0.15311 -0.15325 -0.11170 D42 2.07260 -0.00020 0.00000 -0.15269 -0.15148 1.92111 D43 2.19726 -0.00007 0.00000 -0.13060 -0.13129 2.06596 D44 -1.99121 -0.00001 0.00000 -0.14256 -0.14313 -2.13433 D45 0.03983 -0.00015 0.00000 -0.14214 -0.14135 -0.10152 D46 0.53536 0.00018 0.00000 0.08524 0.08467 0.62003 D47 -1.21869 0.00035 0.00000 0.07250 0.07200 -1.14669 D48 -2.98765 0.00009 0.00000 0.06978 0.06981 -2.91783 D49 -1.64851 0.00009 0.00000 0.08383 0.08415 -1.56436 D50 -1.57593 0.00013 0.00000 0.09848 0.09806 -1.47787 D51 2.95321 0.00030 0.00000 0.08574 0.08539 3.03859 D52 1.18425 0.00004 0.00000 0.08302 0.08320 1.26745 D53 2.52338 0.00004 0.00000 0.09707 0.09754 2.62092 D54 2.69442 0.00001 0.00000 0.08808 0.08787 2.78229 D55 0.94038 0.00019 0.00000 0.07534 0.07519 1.01557 D56 -0.82858 -0.00007 0.00000 0.07262 0.07301 -0.75557 D57 0.51055 -0.00007 0.00000 0.08666 0.08735 0.59790 D58 1.63095 0.00007 0.00000 -0.07913 -0.08042 1.55053 D59 -0.56314 0.00000 0.00000 -0.08930 -0.08878 -0.65192 D60 -2.58957 -0.00008 0.00000 -0.08958 -0.08951 -2.67908 D61 -0.58397 -0.00002 0.00000 -0.00387 -0.00306 -0.58703 D62 2.73254 -0.00007 0.00000 -0.02086 -0.01991 2.71262 D63 1.14904 -0.00007 0.00000 0.00694 0.00650 1.15554 D64 -1.81764 -0.00012 0.00000 -0.01004 -0.01036 -1.82799 D65 2.95480 0.00000 0.00000 0.00696 0.00682 2.96162 D66 -0.01188 -0.00005 0.00000 -0.01003 -0.01004 -0.02191 D67 1.20979 -0.00002 0.00000 -0.03338 -0.03430 1.17548 D68 -1.75689 -0.00008 0.00000 -0.05037 -0.05116 -1.80805 D69 1.09346 -0.00018 0.00000 0.04536 0.04558 1.13904 D70 3.04589 -0.00027 0.00000 0.02302 0.02323 3.06911 D71 -1.13728 -0.00003 0.00000 0.05880 0.05901 -1.07827 D72 -1.02195 -0.00016 0.00000 0.06166 0.06158 -0.96037 D73 0.93048 -0.00025 0.00000 0.03932 0.03923 0.96971 D74 3.03050 -0.00001 0.00000 0.07510 0.07501 3.10551 D75 3.13608 0.00000 0.00000 0.06606 0.06599 -3.08111 D76 -1.19468 -0.00009 0.00000 0.04372 0.04364 -1.15104 D77 0.90534 0.00016 0.00000 0.07950 0.07942 0.98477 D78 1.99547 -0.00004 0.00000 0.05676 0.05659 2.05207 D79 -0.28670 0.00000 0.00000 -0.04279 -0.04222 -0.32891 D80 -0.13264 -0.00002 0.00000 0.08867 0.08924 -0.04339 D81 -2.41481 0.00002 0.00000 -0.01088 -0.00957 -2.42438 D82 -2.23414 0.00011 0.00000 0.07571 0.07524 -2.15890 D83 1.76687 0.00016 0.00000 -0.02384 -0.02357 1.74330 D84 1.93988 0.00026 0.00000 0.04972 0.04878 1.98866 D85 -1.20575 -0.00003 0.00000 0.01763 0.01704 -1.18871 D86 -0.01551 0.00017 0.00000 0.05740 0.05786 0.04235 D87 3.12204 -0.00012 0.00000 0.02531 0.02611 -3.13503 D88 -2.69868 0.00021 0.00000 0.03032 0.02942 -2.66926 D89 0.43888 -0.00008 0.00000 -0.00176 -0.00232 0.43655 D90 0.02005 0.00003 0.00000 -0.06668 -0.06716 -0.04711 D91 -1.85848 0.00008 0.00000 -0.01095 -0.01179 -1.87027 D92 1.78486 -0.00005 0.00000 -0.03053 -0.03213 1.75273 D93 1.88279 -0.00019 0.00000 -0.09026 -0.09023 1.79256 D94 0.00427 -0.00013 0.00000 -0.03454 -0.03487 -0.03060 D95 -2.63558 -0.00027 0.00000 -0.05411 -0.05521 -2.69079 D96 -1.75407 -0.00005 0.00000 -0.04562 -0.04555 -1.79962 D97 2.65059 0.00000 0.00000 0.01010 0.00981 2.66040 D98 0.01074 -0.00013 0.00000 -0.00947 -0.01053 0.00021 D99 -1.75900 0.00030 0.00000 0.03181 0.03097 -1.72803 D100 1.93678 0.00016 0.00000 -0.01301 -0.01427 1.92251 D101 0.02070 -0.00015 0.00000 -0.05678 -0.05683 -0.03612 D102 -3.11769 0.00008 0.00000 -0.03139 -0.03184 3.13366 D103 -0.01802 0.00006 0.00000 0.03497 0.03535 0.01733 D104 3.10780 0.00019 0.00000 0.06880 0.06903 -3.10635 D105 -1.94997 -0.00012 0.00000 0.01050 0.01008 -1.93989 D106 0.00829 0.00005 0.00000 0.00107 0.00095 0.00925 D107 2.68615 0.00005 0.00000 0.00008 0.00054 2.68668 D108 1.21153 -0.00029 0.00000 -0.03215 -0.03249 1.17904 D109 -3.11339 -0.00012 0.00000 -0.04159 -0.04162 3.12818 D110 -0.43554 -0.00012 0.00000 -0.04257 -0.04203 -0.47757 D111 -1.92890 -0.00013 0.00000 -0.03145 -0.02979 -1.95869 D112 -1.22951 -0.00018 0.00000 -0.10562 -0.10591 -1.33542 D113 1.77309 -0.00017 0.00000 -0.04094 -0.03978 1.73330 D114 2.47247 -0.00021 0.00000 -0.11510 -0.11590 2.35657 D115 0.38973 -0.00013 0.00000 0.05409 0.05240 0.44212 D116 -0.39320 -0.00006 0.00000 0.14642 0.14536 -0.24785 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.232013 0.001800 NO RMS Displacement 0.051497 0.001200 NO Predicted change in Energy=-9.130871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366022 -0.664441 0.543811 2 6 0 1.374960 -1.373777 -0.124798 3 6 0 2.738976 -0.794763 -0.257886 4 6 0 2.762304 0.727852 -0.262320 5 6 0 1.412423 1.348303 -0.254229 6 6 0 0.385592 0.733385 0.462895 7 6 0 0.789125 -0.778950 -2.141165 8 6 0 -0.650616 -1.154026 -2.076299 9 8 0 -1.424685 0.021769 -2.158148 10 6 0 -0.540973 1.119402 -2.222801 11 6 0 0.861199 0.617562 -2.204470 12 1 0 -0.497903 -1.187494 0.981183 13 1 0 1.289322 -2.463709 -0.250370 14 1 0 3.360154 -1.173825 0.601165 15 1 0 3.229246 -1.181628 -1.191607 16 1 0 3.297402 1.083464 0.663003 17 1 0 3.355665 1.096153 -1.142139 18 1 0 1.355376 2.426516 -0.474646 19 1 0 -0.472313 1.318644 0.829173 20 1 0 1.538129 -1.464208 -2.522107 21 8 0 -1.267532 -2.204308 -2.004065 22 8 0 -1.058308 2.223789 -2.259462 23 1 0 1.692624 1.187810 -2.651796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402908 0.000000 3 C 2.508109 1.487787 0.000000 4 C 2.886260 2.521999 1.522800 0.000000 5 C 2.404780 2.725413 2.520414 1.485666 0.000000 6 C 1.400303 2.400909 2.897098 2.484901 1.395269 7 C 2.720519 2.182375 2.710887 3.113510 2.911053 8 C 2.852757 2.821277 3.863292 4.298838 3.719909 9 O 3.313322 3.730962 4.649064 4.650118 3.665213 10 C 3.414511 3.779995 4.275860 3.861144 2.782701 11 C 3.072749 2.924794 3.051212 2.719983 2.154361 12 H 1.100566 2.183005 3.488111 3.980428 3.406737 13 H 2.172688 1.100479 2.210641 3.515093 3.814002 14 H 3.037694 2.123205 1.125841 2.172419 3.299467 15 H 3.387803 2.147878 1.123327 2.174332 3.252702 16 H 3.415021 3.217833 2.165089 1.126505 2.112960 17 H 3.857471 3.325467 2.176642 1.123300 2.151313 18 H 3.401484 3.816412 3.512544 2.215849 1.101989 19 H 2.171834 3.401707 3.995067 3.464555 2.174137 20 H 3.378360 2.404557 2.648941 3.377923 3.615147 21 O 3.395786 3.347266 4.592174 5.279282 4.781750 22 O 4.269535 4.839428 5.247601 4.563275 3.300295 23 H 3.924617 3.612251 3.279672 2.658077 2.419214 6 7 8 9 10 6 C 0.000000 7 C 3.038277 0.000000 8 C 3.329197 1.489209 0.000000 9 O 3.263950 2.354229 1.410099 0.000000 10 C 2.867141 2.319389 2.280781 1.410647 0.000000 11 C 2.711910 1.399802 2.332496 2.362707 1.489384 12 H 2.176915 3.401824 3.061476 3.489504 3.948308 13 H 3.398071 2.581418 2.968610 4.145245 4.480977 14 H 3.536183 3.779747 4.822393 5.651366 5.334085 15 H 3.806707 2.649151 3.979544 4.903207 4.535709 16 H 2.939599 4.198023 5.300659 5.602160 4.802320 17 H 3.395449 3.331845 4.688949 5.003831 4.043780 18 H 2.164754 3.656902 4.405630 4.042985 2.891493 19 H 1.101221 3.848900 3.819380 3.393079 3.059242 20 H 3.881752 1.084298 2.255119 3.334496 3.329758 21 O 4.177170 2.506049 1.220203 2.236931 3.409221 22 O 3.423065 3.527526 3.407256 2.234589 1.220102 23 H 3.408246 2.223780 3.362464 3.364663 2.275450 11 12 13 14 15 11 C 0.000000 12 H 3.905608 0.000000 13 H 3.673694 2.517861 0.000000 14 H 4.162382 3.876752 2.584039 0.000000 15 H 3.141755 4.314243 2.508578 1.797561 0.000000 16 H 3.791379 4.434280 4.177209 2.259007 2.928287 17 H 2.753172 4.957169 4.211608 2.862154 2.281823 18 H 2.551238 4.314528 4.895811 4.258985 4.128453 19 H 3.387147 2.510875 4.309869 4.577356 4.902698 20 H 2.211988 4.061408 2.494334 3.627523 2.170244 21 O 3.540425 3.246220 3.111308 5.409676 4.682625 22 O 2.503497 4.738426 5.614308 6.264963 5.578557 23 H 1.102974 4.861997 4.388974 4.351980 3.179245 16 17 18 19 20 16 H 0.000000 17 H 1.806126 0.000000 18 H 2.620973 2.493304 0.000000 19 H 3.780698 4.311495 2.503552 0.000000 20 H 4.441914 3.429752 4.400367 4.797627 0.000000 21 O 6.225859 5.745425 5.537445 4.590295 2.947516 22 O 5.367807 4.690749 3.008743 3.271443 4.517940 23 H 3.684304 2.247926 2.527471 4.101368 2.659678 21 22 23 21 O 0.000000 22 O 4.440388 0.000000 23 H 4.548466 2.965604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837230 -0.749526 -1.424621 2 6 0 -1.323110 -1.368376 -0.263115 3 6 0 -2.385025 -0.714997 0.548637 4 6 0 -2.385214 0.804682 0.451193 5 6 0 -1.253363 1.355110 -0.338202 6 6 0 -0.793777 0.649855 -1.450934 7 6 0 0.277812 -0.690713 1.056196 8 6 0 1.442706 -1.140686 0.244845 9 8 0 2.148213 -0.002503 -0.196944 10 6 0 1.456432 1.140022 0.256928 11 6 0 0.267677 0.708999 1.043915 12 1 0 -0.359727 -1.339187 -2.221827 13 1 0 -1.194795 -2.452393 -0.123480 14 1 0 -3.379371 -1.110329 0.198625 15 1 0 -2.288200 -1.023363 1.624462 16 1 0 -3.335676 1.133852 -0.056038 17 1 0 -2.395776 1.251452 1.481769 18 1 0 -1.072964 2.439829 -0.265942 19 1 0 -0.270079 1.169655 -2.268392 20 1 0 -0.147853 -1.314866 1.833979 21 8 0 1.907643 -2.223025 -0.073385 22 8 0 1.921601 2.217339 -0.077219 23 1 0 -0.176658 1.344650 1.828176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531582 0.8718282 0.6596763 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 469.4872607320 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012063 0.003159 0.002284 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505991638137E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010709936 -0.002687300 -0.006982819 2 6 -0.009936848 0.007625374 0.006564363 3 6 0.001211270 -0.000364928 -0.000358410 4 6 0.003931596 -0.000556847 0.000116169 5 6 -0.005054330 -0.001933991 0.003481921 6 6 0.000854058 -0.001108791 0.000429104 7 6 -0.002596265 -0.005068168 0.003966986 8 6 0.000640494 0.001744157 -0.005416648 9 8 0.001075181 0.000362242 0.001596323 10 6 -0.000637113 0.000591848 0.001541423 11 6 0.002252873 0.007490260 -0.005167881 12 1 0.000542130 0.000139877 -0.000718330 13 1 -0.000143845 -0.000669016 0.000165808 14 1 -0.000314733 0.000405986 0.000503379 15 1 0.000354594 -0.000417219 0.000225818 16 1 0.000614292 0.000531431 -0.000297761 17 1 -0.000197423 0.000003201 0.000688235 18 1 0.000537649 0.000094058 -0.000267390 19 1 0.000159206 -0.000107759 -0.000457140 20 1 0.002780601 -0.005486468 -0.002027624 21 8 -0.000053541 -0.000084930 0.000714854 22 8 -0.000442931 0.000973751 -0.001446113 23 1 -0.006286852 -0.001476767 0.003145733 ------------------------------------------------------------------- Cartesian Forces: Max 0.010709936 RMS 0.003205312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181473 RMS 0.001295014 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 24 25 26 30 31 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 --- -0.03385 0.00026 0.00297 0.00547 0.00770 Eigenvalues --- 0.00803 0.00965 0.01020 0.01478 0.01653 Eigenvalues --- 0.01866 0.01974 0.02114 0.02218 0.02371 Eigenvalues --- 0.02594 0.02874 0.02954 0.03297 0.03331 Eigenvalues --- 0.03385 0.03462 0.03639 0.03774 0.03910 Eigenvalues --- 0.04169 0.04351 0.05109 0.05560 0.06798 Eigenvalues --- 0.07346 0.07954 0.09489 0.09911 0.09997 Eigenvalues --- 0.10889 0.13373 0.13851 0.15506 0.20034 Eigenvalues --- 0.24455 0.25600 0.25886 0.28346 0.29048 Eigenvalues --- 0.31185 0.31565 0.32279 0.32686 0.33153 Eigenvalues --- 0.33986 0.35396 0.35646 0.36105 0.36423 Eigenvalues --- 0.37379 0.38848 0.41779 0.46738 0.52271 Eigenvalues --- 0.63977 1.16279 1.172801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 D88 1 0.47529 0.39532 0.20119 0.17044 -0.16408 D97 A57 D96 D99 D110 1 0.16224 0.15823 0.15797 0.13461 0.13315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04800 -0.06497 0.00158 -0.03385 2 R2 -0.03162 0.06423 -0.00006 0.00026 3 R3 -0.00337 0.00234 -0.00020 0.00297 4 R4 0.02213 -0.02138 -0.00008 0.00547 5 R5 -0.36273 0.47529 -0.00068 0.00770 6 R6 0.00858 -0.00667 0.00088 0.00803 7 R7 -0.04288 0.17044 0.00005 0.00965 8 R8 -0.01122 -0.00335 0.00040 0.01020 9 R9 -0.00319 0.00245 -0.00030 0.01478 10 R10 -0.00199 -0.00094 -0.00046 0.01653 11 R11 0.00263 -0.01700 -0.00090 0.01866 12 R12 -0.00351 0.00371 0.00044 0.01974 13 R13 -0.00857 0.01458 -0.00093 0.02114 14 R14 0.04887 -0.07883 0.00025 0.02218 15 R15 -0.36026 0.39532 -0.00083 0.02371 16 R16 0.00786 -0.00670 -0.00158 0.02594 17 R17 -0.04437 0.20119 -0.00133 0.02874 18 R18 -0.00368 0.00428 -0.00166 0.02954 19 R19 0.01519 0.00557 0.00132 0.03297 20 R20 0.10054 -0.07736 -0.00166 0.03331 21 R21 0.01722 -0.02720 0.00001 0.03385 22 R22 -0.01402 -0.01240 0.00102 0.03462 23 R23 -0.00022 -0.00069 0.00011 0.03639 24 R24 -0.01573 0.00179 0.00157 0.03774 25 R25 0.01255 0.01197 0.00017 0.03910 26 R26 -0.00017 -0.00165 0.00026 0.04169 27 R27 0.01482 -0.04903 0.00086 0.04351 28 R28 0.17890 0.06403 0.00081 0.05109 29 A1 -0.01307 0.00929 0.00222 0.05560 30 A2 -0.00557 0.01741 0.00063 0.06798 31 A3 0.02527 -0.02827 -0.00061 0.07346 32 A4 -0.03469 0.02882 0.00014 0.07954 33 A5 0.03023 -0.04355 0.00087 0.09489 34 A6 -0.01565 0.02565 0.00058 0.09911 35 A7 0.04255 -0.07245 -0.00106 0.09997 36 A8 0.07275 -0.05949 0.00083 0.10889 37 A9 -0.00526 -0.00055 0.00286 0.13373 38 A10 0.06255 -0.03890 -0.00007 0.13851 39 A11 0.05468 -0.04973 0.00018 0.15506 40 A12 0.04901 -0.03962 -0.00051 0.20034 41 A13 -0.01416 0.01866 0.00574 0.24455 42 A14 0.00572 -0.00735 -0.00163 0.25600 43 A15 -0.00432 -0.00396 -0.00917 0.25886 44 A16 0.00197 -0.01912 -0.00002 0.28346 45 A17 0.00487 0.00853 0.00243 0.29048 46 A18 0.00745 0.00166 0.00214 0.31185 47 A19 -0.00883 0.00883 -0.00023 0.31565 48 A20 0.00644 -0.00523 -0.00026 0.32279 49 A21 0.01446 0.01176 0.00065 0.32686 50 A22 0.00607 -0.00563 0.00121 0.33153 51 A23 -0.02114 -0.00120 0.00405 0.33986 52 A24 0.00401 -0.01040 -0.00166 0.35396 53 A25 -0.02713 0.03344 0.00131 0.35646 54 A26 0.06634 -0.03697 0.00035 0.36105 55 A27 -0.01429 -0.01281 0.00054 0.36423 56 A28 0.06101 -0.01242 -0.00199 0.37379 57 A29 0.03022 -0.03133 -0.00418 0.38848 58 A30 -0.01774 0.02325 0.00255 0.41779 59 A31 0.03887 -0.06661 -0.01024 0.46738 60 A32 0.05258 -0.04228 0.00248 0.52271 61 A33 0.04263 -0.03545 -0.00282 0.63977 62 A34 -0.01994 0.01546 0.00077 1.16279 63 A35 0.02864 -0.03002 0.00085 1.17280 64 A36 -0.00254 0.01350 0.000001000.00000 65 A37 -0.00102 -0.04655 0.000001000.00000 66 A38 0.00801 -0.02013 0.000001000.00000 67 A39 0.14724 -0.13041 0.000001000.00000 68 A40 -0.02847 0.02238 0.000001000.00000 69 A41 0.01421 0.01045 0.000001000.00000 70 A42 -0.06028 0.06050 0.000001000.00000 71 A43 0.02254 -0.00589 0.000001000.00000 72 A44 -0.01414 0.00463 0.000001000.00000 73 A45 -0.00850 0.00211 0.000001000.00000 74 A46 0.00642 -0.01667 0.000001000.00000 75 A47 0.01727 0.00729 0.000001000.00000 76 A48 -0.00509 -0.00315 0.000001000.00000 77 A49 -0.01180 -0.00402 0.000001000.00000 78 A50 0.00714 -0.01469 0.000001000.00000 79 A51 -0.00907 0.00480 0.000001000.00000 80 A52 0.14521 -0.06915 0.000001000.00000 81 A53 -0.01697 -0.00931 0.000001000.00000 82 A54 -0.06643 0.05437 0.000001000.00000 83 A55 0.00769 -0.00374 0.000001000.00000 84 A56 -0.02210 0.03526 0.000001000.00000 85 A57 -0.15871 0.15823 0.000001000.00000 86 A58 -0.15391 0.10378 0.000001000.00000 87 A59 -0.02076 -0.03477 0.000001000.00000 88 A60 -0.13220 0.05013 0.000001000.00000 89 D1 0.11853 -0.11580 0.000001000.00000 90 D2 0.02138 -0.02504 0.000001000.00000 91 D3 -0.05796 0.05420 0.000001000.00000 92 D4 0.02753 -0.03162 0.000001000.00000 93 D5 0.16607 -0.12929 0.000001000.00000 94 D6 0.06891 -0.03853 0.000001000.00000 95 D7 -0.01043 0.04072 0.000001000.00000 96 D8 0.07506 -0.04511 0.000001000.00000 97 D9 0.00247 -0.00599 0.000001000.00000 98 D10 0.04624 -0.01231 0.000001000.00000 99 D11 -0.04185 0.00294 0.000001000.00000 100 D12 0.00192 -0.00338 0.000001000.00000 101 D13 -0.12664 0.12217 0.000001000.00000 102 D14 -0.12920 0.10472 0.000001000.00000 103 D15 -0.11948 0.10054 0.000001000.00000 104 D16 -0.05280 0.03985 0.000001000.00000 105 D17 -0.05536 0.02240 0.000001000.00000 106 D18 -0.04564 0.01822 0.000001000.00000 107 D19 0.04587 -0.04725 0.000001000.00000 108 D20 0.04330 -0.06470 0.000001000.00000 109 D21 0.05302 -0.06889 0.000001000.00000 110 D22 -0.04594 0.01934 0.000001000.00000 111 D23 -0.04851 0.00189 0.000001000.00000 112 D24 -0.03879 -0.00229 0.000001000.00000 113 D25 0.02060 0.01097 0.000001000.00000 114 D26 -0.00844 0.01091 0.000001000.00000 115 D27 -0.01709 0.02363 0.000001000.00000 116 D28 0.03991 -0.00277 0.000001000.00000 117 D29 0.01086 -0.00282 0.000001000.00000 118 D30 0.00222 0.00990 0.000001000.00000 119 D31 0.02356 0.01625 0.000001000.00000 120 D32 -0.00549 0.01620 0.000001000.00000 121 D33 -0.01413 0.02892 0.000001000.00000 122 D34 -0.01709 0.02251 0.000001000.00000 123 D35 -0.02687 0.03039 0.000001000.00000 124 D36 0.00535 0.01215 0.000001000.00000 125 D37 0.02125 -0.01890 0.000001000.00000 126 D38 0.02779 -0.02404 0.000001000.00000 127 D39 0.04432 -0.03295 0.000001000.00000 128 D40 0.02195 -0.00819 0.000001000.00000 129 D41 0.02849 -0.01333 0.000001000.00000 130 D42 0.04502 -0.02224 0.000001000.00000 131 D43 0.00915 -0.00416 0.000001000.00000 132 D44 0.01569 -0.00930 0.000001000.00000 133 D45 0.03223 -0.01821 0.000001000.00000 134 D46 0.09661 -0.09233 0.000001000.00000 135 D47 0.02798 -0.04088 0.000001000.00000 136 D48 -0.06487 0.02962 0.000001000.00000 137 D49 0.02164 -0.01480 0.000001000.00000 138 D50 0.08977 -0.08731 0.000001000.00000 139 D51 0.02114 -0.03586 0.000001000.00000 140 D52 -0.07171 0.03464 0.000001000.00000 141 D53 0.01480 -0.00978 0.000001000.00000 142 D54 0.09267 -0.07117 0.000001000.00000 143 D55 0.02403 -0.01972 0.000001000.00000 144 D56 -0.06882 0.05078 0.000001000.00000 145 D57 0.01769 0.00637 0.000001000.00000 146 D58 -0.00030 -0.01297 0.000001000.00000 147 D59 0.01575 -0.03194 0.000001000.00000 148 D60 0.01726 -0.01882 0.000001000.00000 149 D61 -0.11190 0.10957 0.000001000.00000 150 D62 -0.15884 0.11998 0.000001000.00000 151 D63 -0.02281 0.05555 0.000001000.00000 152 D64 -0.06975 0.06596 0.000001000.00000 153 D65 0.05328 -0.00755 0.000001000.00000 154 D66 0.00634 0.00286 0.000001000.00000 155 D67 -0.02104 0.07241 0.000001000.00000 156 D68 -0.06798 0.08282 0.000001000.00000 157 D69 -0.02156 0.01366 0.000001000.00000 158 D70 -0.04170 0.00149 0.000001000.00000 159 D71 -0.01088 -0.01322 0.000001000.00000 160 D72 -0.01230 -0.00772 0.000001000.00000 161 D73 -0.03244 -0.01989 0.000001000.00000 162 D74 -0.00162 -0.03460 0.000001000.00000 163 D75 -0.01361 -0.01428 0.000001000.00000 164 D76 -0.03376 -0.02645 0.000001000.00000 165 D77 -0.00294 -0.04116 0.000001000.00000 166 D78 0.01609 -0.02301 0.000001000.00000 167 D79 -0.00079 -0.00893 0.000001000.00000 168 D80 -0.00294 -0.03980 0.000001000.00000 169 D81 -0.01982 -0.02572 0.000001000.00000 170 D82 -0.02208 -0.02534 0.000001000.00000 171 D83 -0.03896 -0.01126 0.000001000.00000 172 D84 -0.01752 0.01807 0.000001000.00000 173 D85 -0.02120 0.04980 0.000001000.00000 174 D86 -0.01760 0.05222 0.000001000.00000 175 D87 -0.02128 0.08395 0.000001000.00000 176 D88 0.15951 -0.16408 0.000001000.00000 177 D89 0.15584 -0.13235 0.000001000.00000 178 D90 0.00725 -0.00089 0.000001000.00000 179 D91 0.02167 0.00339 0.000001000.00000 180 D92 0.17120 -0.07658 0.000001000.00000 181 D93 -0.00234 -0.05252 0.000001000.00000 182 D94 0.01208 -0.04825 0.000001000.00000 183 D95 0.16161 -0.12822 0.000001000.00000 184 D96 -0.16424 0.15797 0.000001000.00000 185 D97 -0.14982 0.16224 0.000001000.00000 186 D98 -0.00029 0.08227 0.000001000.00000 187 D99 -0.09065 0.13461 0.000001000.00000 188 D100 0.10601 -0.10855 0.000001000.00000 189 D101 0.01540 -0.03206 0.000001000.00000 190 D102 0.01858 -0.05715 0.000001000.00000 191 D103 -0.00913 0.00298 0.000001000.00000 192 D104 -0.02680 -0.00235 0.000001000.00000 193 D105 -0.00159 0.04603 0.000001000.00000 194 D106 -0.00190 0.02951 0.000001000.00000 195 D107 -0.17086 0.12634 0.000001000.00000 196 D108 0.02097 0.05284 0.000001000.00000 197 D109 0.02066 0.03631 0.000001000.00000 198 D110 -0.14829 0.13315 0.000001000.00000 199 D111 -0.09965 0.05512 0.000001000.00000 200 D112 -0.14898 0.05797 0.000001000.00000 201 D113 0.08209 -0.03853 0.000001000.00000 202 D114 0.03276 -0.03568 0.000001000.00000 203 D115 0.00592 0.00795 0.000001000.00000 204 D116 0.11534 -0.05935 0.000001000.00000 RFO step: Lambda0=7.373337085D-05 Lambda=-1.84541870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01598219 RMS(Int)= 0.00024218 Iteration 2 RMS(Cart)= 0.00023492 RMS(Int)= 0.00014142 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 -0.01118 0.00000 -0.02510 -0.02499 2.62612 R2 2.64619 -0.00159 0.00000 -0.00572 -0.00562 2.64057 R3 2.07977 -0.00078 0.00000 0.00050 0.00050 2.08027 R4 2.81151 0.00144 0.00000 0.00533 0.00542 2.81693 R5 4.12409 0.00040 0.00000 -0.03804 -0.03820 4.08589 R6 2.07960 0.00065 0.00000 0.00433 0.00433 2.08393 R7 4.54395 0.00140 0.00000 -0.01103 -0.01074 4.53321 R8 2.87767 0.00051 0.00000 0.00022 0.00023 2.87791 R9 2.12753 0.00007 0.00000 0.00027 0.00027 2.12781 R10 2.12278 0.00011 0.00000 -0.00138 -0.00138 2.12140 R11 2.80750 0.00202 0.00000 0.01185 0.01174 2.81924 R12 2.12879 0.00021 0.00000 -0.00006 -0.00006 2.12873 R13 2.12273 -0.00062 0.00000 -0.00400 -0.00399 2.11873 R14 2.63668 -0.00357 0.00000 -0.00444 -0.00445 2.63222 R15 4.07115 0.00064 0.00000 0.02032 0.02010 4.09125 R16 2.08246 0.00012 0.00000 0.00011 0.00011 2.08257 R17 4.57165 -0.00126 0.00000 -0.00999 -0.00993 4.56173 R18 2.08101 -0.00033 0.00000 -0.00146 -0.00146 2.07954 R19 2.81420 -0.00107 0.00000 -0.00002 -0.00002 2.81417 R20 2.64524 0.00547 0.00000 0.01900 0.01889 2.66413 R21 2.04903 0.00440 0.00000 0.02108 0.02095 2.06998 R22 2.66470 0.00021 0.00000 -0.00076 -0.00077 2.66393 R23 2.30585 0.00014 0.00000 0.00054 0.00054 2.30639 R24 2.66574 -0.00082 0.00000 -0.00291 -0.00291 2.66282 R25 2.81453 0.00044 0.00000 -0.00119 -0.00118 2.81335 R26 2.30566 0.00111 0.00000 0.00107 0.00107 2.30673 R27 2.08432 -0.00511 0.00000 -0.02391 -0.02392 2.06040 R28 4.24796 0.00209 0.00000 0.01896 0.01896 4.26693 A1 2.05684 0.00402 0.00000 0.01058 0.01067 2.06751 A2 2.11022 -0.00230 0.00000 -0.00422 -0.00428 2.10594 A3 2.10407 -0.00165 0.00000 -0.00624 -0.00626 2.09780 A4 2.10041 -0.00027 0.00000 0.00127 0.00102 2.10143 A5 1.68049 0.00015 0.00000 0.00369 0.00367 1.68415 A6 2.09346 0.00007 0.00000 -0.00174 -0.00174 2.09172 A7 2.14476 0.00105 0.00000 0.00901 0.00882 2.15359 A8 1.62821 0.00051 0.00000 0.02221 0.02226 1.65047 A9 2.03374 0.00005 0.00000 -0.00742 -0.00747 2.02627 A10 1.43361 0.00026 0.00000 0.02353 0.02353 1.45713 A11 1.71493 -0.00026 0.00000 -0.00337 -0.00334 1.71159 A12 1.42455 -0.00091 0.00000 -0.01362 -0.01353 1.41102 A13 1.98607 -0.00099 0.00000 -0.00545 -0.00540 1.98067 A14 1.88237 0.00078 0.00000 -0.00281 -0.00290 1.87947 A15 1.91820 -0.00023 0.00000 0.00046 0.00048 1.91868 A16 1.90755 -0.00070 0.00000 -0.00493 -0.00498 1.90256 A17 1.91266 0.00131 0.00000 0.00918 0.00916 1.92182 A18 1.85196 -0.00013 0.00000 0.00392 0.00395 1.85591 A19 1.98629 -0.00062 0.00000 -0.00555 -0.00559 1.98070 A20 1.89708 -0.00027 0.00000 0.00531 0.00533 1.90240 A21 1.91581 0.00130 0.00000 0.00594 0.00598 1.92179 A22 1.87055 0.00024 0.00000 0.00120 0.00122 1.87177 A23 1.92547 -0.00072 0.00000 -0.00141 -0.00142 1.92405 A24 1.86393 0.00008 0.00000 -0.00559 -0.00562 1.85830 A25 2.07993 -0.00042 0.00000 0.00647 0.00645 2.08638 A26 1.65680 0.00017 0.00000 0.00038 0.00037 1.65717 A27 2.04268 -0.00039 0.00000 -0.00861 -0.00862 2.03406 A28 1.43201 0.00064 0.00000 0.00399 0.00400 1.43601 A29 1.69863 0.00040 0.00000 -0.00433 -0.00429 1.69433 A30 2.08968 0.00087 0.00000 0.00522 0.00522 2.09490 A31 2.17168 -0.00070 0.00000 -0.00927 -0.00930 2.16238 A32 1.70880 -0.00077 0.00000 -0.00385 -0.00388 1.70492 A33 1.44313 -0.00025 0.00000 -0.00583 -0.00579 1.43734 A34 2.07136 -0.00134 0.00000 -0.01214 -0.01219 2.05917 A35 2.09488 0.00083 0.00000 0.00771 0.00770 2.10258 A36 2.10605 0.00050 0.00000 0.00331 0.00333 2.10938 A37 1.72200 0.00183 0.00000 0.04536 0.04565 1.76765 A38 1.87536 -0.00084 0.00000 -0.00797 -0.00794 1.86742 A39 1.53771 -0.00044 0.00000 0.00756 0.00771 1.54541 A40 1.87866 -0.00173 0.00000 -0.01437 -0.01466 1.86400 A41 2.12229 -0.00011 0.00000 -0.01972 -0.02020 2.10209 A42 2.18835 0.00169 0.00000 0.01395 0.01374 2.20209 A43 1.89460 0.00093 0.00000 0.00961 0.00939 1.90399 A44 2.35768 -0.00045 0.00000 -0.00534 -0.00541 2.35228 A45 2.03043 -0.00044 0.00000 -0.00346 -0.00352 2.02691 A46 1.88345 0.00124 0.00000 0.00208 0.00192 1.88537 A47 1.90396 -0.00071 0.00000 -0.00356 -0.00378 1.90018 A48 2.02646 0.00040 0.00000 0.00306 0.00297 2.02943 A49 2.35257 0.00032 0.00000 0.00106 0.00097 2.35354 A50 1.88665 -0.00123 0.00000 -0.00140 -0.00146 1.88519 A51 1.70897 0.00044 0.00000 0.00681 0.00686 1.71583 A52 1.56970 0.00027 0.00000 -0.00926 -0.00923 1.56046 A53 1.86318 0.00031 0.00000 0.00808 0.00806 1.87124 A54 2.18089 0.00096 0.00000 0.01114 0.01121 2.19210 A55 2.12995 -0.00109 0.00000 -0.01788 -0.01794 2.11201 A56 1.71994 -0.00006 0.00000 -0.00457 -0.00454 1.71539 A57 1.13635 -0.00048 0.00000 -0.01411 -0.01420 1.12215 A58 1.09849 0.00085 0.00000 0.01402 0.01403 1.11252 A59 0.95553 0.00003 0.00000 0.00078 0.00072 0.95625 A60 1.83820 0.00082 0.00000 0.01048 0.01040 1.84860 D1 0.56987 0.00000 0.00000 0.00781 0.00782 0.57769 D2 -1.13268 -0.00063 0.00000 -0.02074 -0.02079 -1.15346 D3 -2.93577 -0.00043 0.00000 -0.01861 -0.01867 -2.95444 D4 -1.19189 -0.00090 0.00000 -0.03243 -0.03256 -1.22444 D5 -2.73707 0.00033 0.00000 0.00809 0.00811 -2.72895 D6 1.84357 -0.00030 0.00000 -0.02046 -0.02050 1.82308 D7 0.04048 -0.00010 0.00000 -0.01833 -0.01838 0.02210 D8 1.78436 -0.00057 0.00000 -0.03215 -0.03227 1.75210 D9 -0.01855 0.00016 0.00000 0.00661 0.00652 -0.01203 D10 2.96602 0.00012 0.00000 -0.00118 -0.00126 2.96477 D11 -2.99541 -0.00010 0.00000 0.00614 0.00604 -2.98937 D12 -0.01083 -0.00014 0.00000 -0.00165 -0.00173 -0.01257 D13 -0.48937 0.00046 0.00000 -0.01829 -0.01832 -0.50770 D14 1.62989 -0.00051 0.00000 -0.03008 -0.03011 1.59978 D15 -2.64171 -0.00036 0.00000 -0.02673 -0.02678 -2.66849 D16 1.24283 0.00090 0.00000 -0.00039 -0.00036 1.24247 D17 -2.92109 -0.00007 0.00000 -0.01219 -0.01215 -2.93324 D18 -0.90951 0.00008 0.00000 -0.00884 -0.00881 -0.91832 D19 3.00426 0.00088 0.00000 0.00619 0.00614 3.01040 D20 -1.15966 -0.00010 0.00000 -0.00560 -0.00565 -1.16531 D21 0.85192 0.00006 0.00000 -0.00225 -0.00231 0.84961 D22 1.66896 0.00179 0.00000 0.00702 0.00707 1.67603 D23 -2.49496 0.00082 0.00000 -0.00477 -0.00472 -2.49968 D24 -0.48338 0.00098 0.00000 -0.00143 -0.00139 -0.48476 D25 -0.90730 0.00014 0.00000 0.00351 0.00378 -0.90352 D26 1.04164 -0.00125 0.00000 0.00367 0.00370 1.04535 D27 -3.03111 0.00023 0.00000 0.01979 0.01960 -3.01151 D28 -3.01960 0.00031 0.00000 -0.00190 -0.00163 -3.02123 D29 -1.07066 -0.00108 0.00000 -0.00173 -0.00171 -1.07237 D30 1.13978 0.00039 0.00000 0.01438 0.01418 1.15396 D31 1.21439 0.00020 0.00000 0.00186 0.00212 1.21652 D32 -3.11985 -0.00120 0.00000 0.00202 0.00204 -3.11780 D33 -0.90941 0.00028 0.00000 0.01813 0.01794 -0.89147 D34 0.13089 0.00035 0.00000 0.02419 0.02410 0.15499 D35 -1.98448 0.00026 0.00000 0.00476 0.00437 -1.98011 D36 2.23178 0.00006 0.00000 0.01494 0.01477 2.24655 D37 -0.08939 0.00044 0.00000 0.01937 0.01933 -0.07006 D38 1.99350 0.00016 0.00000 0.02106 0.02102 2.01451 D39 -2.25688 0.00083 0.00000 0.02068 0.02068 -2.23620 D40 -2.19459 0.00060 0.00000 0.03016 0.03012 -2.16447 D41 -0.11170 0.00032 0.00000 0.03184 0.03180 -0.07989 D42 1.92111 0.00099 0.00000 0.03147 0.03146 1.95258 D43 2.06596 0.00042 0.00000 0.02308 0.02306 2.08902 D44 -2.13433 0.00014 0.00000 0.02476 0.02474 -2.10959 D45 -0.10152 0.00081 0.00000 0.02439 0.02440 -0.07712 D46 0.62003 -0.00101 0.00000 -0.00611 -0.00611 0.61391 D47 -1.14669 -0.00149 0.00000 -0.00259 -0.00261 -1.14930 D48 -2.91783 -0.00063 0.00000 0.00324 0.00322 -2.91461 D49 -1.56436 -0.00046 0.00000 0.00094 0.00095 -1.56341 D50 -1.47787 -0.00046 0.00000 -0.01019 -0.01019 -1.48807 D51 3.03859 -0.00094 0.00000 -0.00666 -0.00669 3.03190 D52 1.26745 -0.00008 0.00000 -0.00084 -0.00086 1.26660 D53 2.62092 0.00008 0.00000 -0.00314 -0.00313 2.61779 D54 2.78229 -0.00031 0.00000 -0.00348 -0.00346 2.77883 D55 1.01557 -0.00079 0.00000 0.00004 0.00004 1.01561 D56 -0.75557 0.00007 0.00000 0.00587 0.00588 -0.74969 D57 0.59790 0.00023 0.00000 0.00357 0.00360 0.60150 D58 1.55053 -0.00011 0.00000 -0.00267 -0.00275 1.54778 D59 -0.65192 0.00026 0.00000 0.00117 0.00113 -0.65079 D60 -2.67908 0.00031 0.00000 0.00362 0.00355 -2.67553 D61 -0.58703 0.00009 0.00000 -0.00825 -0.00820 -0.59523 D62 2.71262 0.00010 0.00000 -0.00080 -0.00079 2.71183 D63 1.15554 0.00043 0.00000 -0.00888 -0.00886 1.14669 D64 -1.82799 0.00043 0.00000 -0.00143 -0.00145 -1.82944 D65 2.96162 0.00000 0.00000 -0.01470 -0.01472 2.94690 D66 -0.02191 0.00001 0.00000 -0.00725 -0.00731 -0.02923 D67 1.17548 0.00016 0.00000 -0.00395 -0.00400 1.17149 D68 -1.80805 0.00016 0.00000 0.00350 0.00341 -1.80464 D69 1.13904 0.00091 0.00000 0.00435 0.00442 1.14346 D70 3.06911 0.00110 0.00000 0.01548 0.01555 3.08466 D71 -1.07827 0.00007 0.00000 -0.00356 -0.00358 -1.08185 D72 -0.96037 0.00123 0.00000 -0.00159 -0.00151 -0.96187 D73 0.96971 0.00142 0.00000 0.00954 0.00962 0.97933 D74 3.10551 0.00039 0.00000 -0.00950 -0.00951 3.09600 D75 -3.08111 0.00041 0.00000 -0.00505 -0.00499 -3.08610 D76 -1.15104 0.00060 0.00000 0.00608 0.00614 -1.14490 D77 0.98477 -0.00043 0.00000 -0.01296 -0.01299 0.97177 D78 2.05207 0.00027 0.00000 -0.00252 -0.00256 2.04951 D79 -0.32891 0.00007 0.00000 0.00039 0.00036 -0.32855 D80 -0.04339 0.00050 0.00000 -0.01117 -0.01112 -0.05452 D81 -2.42438 0.00029 0.00000 -0.00826 -0.00820 -2.43258 D82 -2.15890 -0.00022 0.00000 -0.01098 -0.01105 -2.16995 D83 1.74330 -0.00042 0.00000 -0.00806 -0.00813 1.73517 D84 1.98866 -0.00155 0.00000 -0.03625 -0.03634 1.95232 D85 -1.18871 -0.00020 0.00000 -0.00598 -0.00581 -1.19453 D86 0.04235 -0.00086 0.00000 -0.04165 -0.04150 0.00084 D87 -3.13503 0.00048 0.00000 -0.01138 -0.01097 3.13718 D88 -2.66926 -0.00095 0.00000 -0.00261 -0.00352 -2.67278 D89 0.43655 0.00040 0.00000 0.02767 0.02701 0.46356 D90 -0.04711 -0.00003 0.00000 -0.00133 -0.00146 -0.04857 D91 -1.87027 -0.00017 0.00000 -0.01179 -0.01196 -1.88223 D92 1.75273 -0.00017 0.00000 -0.00910 -0.00927 1.74346 D93 1.79256 0.00097 0.00000 0.04057 0.04057 1.83312 D94 -0.03060 0.00083 0.00000 0.03011 0.03006 -0.00054 D95 -2.69079 0.00082 0.00000 0.03281 0.03276 -2.65803 D96 -1.79962 0.00044 0.00000 -0.01128 -0.01150 -1.81112 D97 2.66040 0.00030 0.00000 -0.02174 -0.02200 2.63840 D98 0.00021 0.00030 0.00000 -0.01904 -0.01930 -0.01909 D99 -1.72803 -0.00187 0.00000 -0.05674 -0.05640 -1.78443 D100 1.92251 -0.00100 0.00000 -0.00117 -0.00093 1.92159 D101 -0.03612 0.00043 0.00000 0.03515 0.03532 -0.00080 D102 3.13366 -0.00062 0.00000 0.01141 0.01129 -3.13824 D103 0.01733 0.00001 0.00000 -0.01707 -0.01687 0.00046 D104 -3.10635 -0.00047 0.00000 -0.04263 -0.04264 3.13419 D105 -1.93989 0.00053 0.00000 -0.01223 -0.01247 -1.95236 D106 0.00925 -0.00054 0.00000 -0.00898 -0.00918 0.00007 D107 2.68668 0.00014 0.00000 -0.00206 -0.00233 2.68435 D108 1.17904 0.00113 0.00000 0.02013 0.02013 1.19918 D109 3.12818 0.00006 0.00000 0.02339 0.02342 -3.13158 D110 -0.47757 0.00074 0.00000 0.03030 0.03027 -0.44730 D111 -1.95869 0.00107 0.00000 0.00557 0.00571 -1.95297 D112 -1.33542 0.00109 0.00000 0.01023 0.01040 -1.32502 D113 1.73330 0.00058 0.00000 0.00038 0.00064 1.73394 D114 2.35657 0.00060 0.00000 0.00504 0.00532 2.36189 D115 0.44212 0.00042 0.00000 0.00229 0.00231 0.44444 D116 -0.24785 0.00006 0.00000 -0.00852 -0.00855 -0.25639 Item Value Threshold Converged? Maximum Force 0.011181 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.107553 0.001800 NO RMS Displacement 0.015935 0.001200 NO Predicted change in Energy=-9.257378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382598 -0.661511 0.539664 2 6 0 1.379402 -1.361990 -0.128866 3 6 0 2.750661 -0.790411 -0.251325 4 6 0 2.774817 0.732290 -0.260827 5 6 0 1.416328 1.348594 -0.241397 6 6 0 0.393775 0.734408 0.477884 7 6 0 0.777964 -0.795978 -2.127078 8 6 0 -0.667395 -1.154174 -2.108668 9 8 0 -1.435727 0.026291 -2.166946 10 6 0 -0.549921 1.120844 -2.220601 11 6 0 0.848372 0.610383 -2.195796 12 1 0 -0.480730 -1.189654 0.972743 13 1 0 1.297332 -2.455397 -0.246440 14 1 0 3.355228 -1.161347 0.623176 15 1 0 3.250981 -1.190175 -1.173328 16 1 0 3.319735 1.096156 0.655475 17 1 0 3.356368 1.103104 -1.144769 18 1 0 1.360810 2.425498 -0.468784 19 1 0 -0.463029 1.316293 0.849747 20 1 0 1.519328 -1.500343 -2.519656 21 8 0 -1.293055 -2.201008 -2.060980 22 8 0 -1.061387 2.227419 -2.283289 23 1 0 1.663735 1.184226 -2.637015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389684 0.000000 3 C 2.500000 1.490654 0.000000 4 C 2.882045 2.520041 1.522923 0.000000 5 C 2.391481 2.713170 2.521088 1.491878 0.000000 6 C 1.397330 2.394680 2.900299 2.493003 1.392913 7 C 2.699242 2.162162 2.722134 3.131440 2.926173 8 C 2.891170 2.855202 3.907064 4.338443 3.753991 9 O 3.332434 3.742465 4.675730 4.675512 3.686522 10 C 3.415472 3.776521 4.292410 3.878863 2.799153 11 C 3.052443 2.905933 3.059722 2.733159 2.164996 12 H 1.100830 2.168718 3.478452 3.976701 3.393475 13 H 2.161648 1.102768 2.210060 3.513477 3.805855 14 H 3.015516 2.123608 1.125987 2.168916 3.287342 15 H 3.382521 2.150169 1.122595 2.180656 3.267995 16 H 3.424848 3.228400 2.169163 1.126473 2.119212 17 H 3.846361 3.319208 2.179570 1.121186 2.154089 18 H 3.391680 3.802756 3.510135 2.215765 1.102048 19 H 2.173234 3.394913 3.997294 3.472475 2.173390 20 H 3.369753 2.398874 2.676847 3.415145 3.649317 21 O 3.455606 3.402799 4.649330 5.328449 4.821962 22 O 4.289531 4.845910 5.269525 4.587181 3.328773 23 H 3.890932 3.585369 3.282090 2.661770 2.413962 6 7 8 9 10 6 C 0.000000 7 C 3.045572 0.000000 8 C 3.373881 1.489196 0.000000 9 O 3.292968 2.361809 1.409690 0.000000 10 C 2.884739 2.333716 2.280797 1.409105 0.000000 11 C 2.714887 1.409798 2.327832 2.357775 1.488761 12 H 2.170635 3.368706 3.087263 3.499741 3.942161 13 H 3.393511 2.561291 3.003535 4.161337 4.483208 14 H 3.519261 3.786777 4.862562 5.669966 5.342813 15 H 3.820228 2.679709 4.028625 4.942903 4.569950 16 H 2.953582 4.217033 5.348053 5.632503 4.821479 17 H 3.397926 3.349569 4.713286 5.016826 4.051768 18 H 2.165901 3.669817 4.429095 4.057163 2.902048 19 H 1.100447 3.855286 3.859687 3.422088 3.077789 20 H 3.904642 1.095385 2.251777 3.344752 3.352886 21 O 4.231772 2.503517 1.220486 2.234378 3.407701 22 O 3.459864 3.542392 3.408943 2.235762 1.220670 23 H 3.393779 2.228416 3.343865 3.341923 2.253374 11 12 13 14 15 11 C 0.000000 12 H 3.878954 0.000000 13 H 3.660678 2.500003 0.000000 14 H 4.167728 3.851957 2.581808 0.000000 15 H 3.171747 4.304798 2.505325 1.799757 0.000000 16 H 3.804387 4.446248 4.185343 2.258013 2.928576 17 H 2.763598 4.946102 4.208272 2.872868 2.295877 18 H 2.557305 4.305647 4.886369 4.246826 4.140316 19 H 3.390194 2.509026 4.304200 4.557314 4.916205 20 H 2.238355 4.036534 2.475665 3.655522 2.215271 21 O 3.536638 3.299421 3.172912 5.467369 4.738984 22 O 2.503925 4.755554 5.625040 6.279949 5.613241 23 H 1.090315 4.823318 4.369892 4.357947 3.209284 16 17 18 19 20 16 H 0.000000 17 H 1.800630 0.000000 18 H 2.620781 2.487556 0.000000 19 H 3.794141 4.314086 2.509033 0.000000 20 H 4.479367 3.470298 4.432091 4.818303 0.000000 21 O 6.287150 5.777000 5.566206 4.640331 2.934418 22 O 5.395398 4.698603 3.032936 3.317242 4.540063 23 H 3.686540 2.257960 2.516693 4.086328 2.691011 21 22 23 21 O 0.000000 22 O 4.440052 0.000000 23 H 4.531472 2.939331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854465 -0.742011 -1.417714 2 6 0 -1.317334 -1.368258 -0.266720 3 6 0 -2.393067 -0.741100 0.552744 4 6 0 -2.407092 0.779738 0.474326 5 6 0 -1.284476 1.343973 -0.330083 6 6 0 -0.828893 0.654678 -1.451476 7 6 0 0.287132 -0.717060 1.028107 8 6 0 1.482197 -1.128359 0.240480 9 8 0 2.155824 0.024632 -0.211257 10 6 0 1.447298 1.152153 0.249463 11 6 0 0.267139 0.692591 1.032047 12 1 0 -0.373710 -1.324096 -2.218888 13 1 0 -1.184645 -2.455946 -0.142517 14 1 0 -3.380007 -1.136565 0.182067 15 1 0 -2.301837 -1.071688 1.621673 16 1 0 -3.366925 1.113050 -0.012054 17 1 0 -2.404164 1.218983 1.505884 18 1 0 -1.112089 2.428874 -0.241867 19 1 0 -0.319162 1.183801 -2.270736 20 1 0 -0.114963 -1.371500 1.809066 21 8 0 1.977082 -2.198424 -0.075174 22 8 0 1.909088 2.241049 -0.052353 23 1 0 -0.169095 1.318966 1.810598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572616 0.8599218 0.6521303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7378866865 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003950 -0.002057 -0.005955 Ang= -0.85 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) = -0.513606135736E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002567882 0.001068617 0.002354060 2 6 0.002017184 -0.002260167 -0.001651805 3 6 -0.000014839 0.000162414 0.000277921 4 6 -0.000995596 0.000427736 0.000359832 5 6 0.001180644 -0.000290116 -0.000258767 6 6 0.000589292 0.000212215 -0.000208601 7 6 0.000365234 0.001380869 -0.001115241 8 6 -0.000520301 0.000095121 0.000588403 9 8 0.000169249 -0.000244355 0.000377287 10 6 0.000335619 -0.001015591 -0.000880707 11 6 -0.000731189 -0.002110429 0.000687641 12 1 -0.000212465 -0.000045825 -0.000152200 13 1 0.000133185 0.000023706 0.000001103 14 1 -0.000192204 -0.000034693 0.000094394 15 1 0.000150521 0.000220901 -0.000008303 16 1 0.000061865 0.000093456 -0.000137421 17 1 0.000048169 -0.000051836 -0.000578272 18 1 0.000289440 0.000130883 0.000119903 19 1 -0.000090888 -0.000081831 -0.000122840 20 1 -0.001130907 0.001077651 0.000729468 21 8 -0.000011571 -0.000085585 -0.000309999 22 8 0.000086653 -0.000232849 0.000009923 23 1 0.001040786 0.001559706 -0.000175778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567882 RMS 0.000829716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651227 RMS 0.000327644 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 24 25 26 30 31 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 --- -0.03343 0.00019 0.00151 0.00576 0.00636 Eigenvalues --- 0.00781 0.00973 0.01005 0.01474 0.01594 Eigenvalues --- 0.01869 0.01953 0.02080 0.02198 0.02368 Eigenvalues --- 0.02575 0.02841 0.03011 0.03317 0.03334 Eigenvalues --- 0.03400 0.03466 0.03659 0.03843 0.03910 Eigenvalues --- 0.04185 0.04355 0.05130 0.05568 0.06783 Eigenvalues --- 0.07322 0.07954 0.09494 0.09887 0.10025 Eigenvalues --- 0.10929 0.13530 0.13874 0.15551 0.20079 Eigenvalues --- 0.24712 0.25622 0.26592 0.28399 0.29137 Eigenvalues --- 0.31221 0.31607 0.32279 0.32689 0.33166 Eigenvalues --- 0.34050 0.35433 0.35661 0.36109 0.36449 Eigenvalues --- 0.37469 0.38908 0.41816 0.47122 0.52348 Eigenvalues --- 0.63994 1.16281 1.172921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 D97 1 0.47504 0.39078 0.21816 0.17338 0.17142 D88 A57 D96 D13 D5 1 -0.15890 0.15526 0.15233 0.13380 -0.12938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05527 -0.07532 0.00008 -0.03343 2 R2 -0.03039 0.06414 -0.00017 0.00019 3 R3 -0.00354 0.00288 -0.00053 0.00151 4 R4 0.02155 -0.02293 0.00042 0.00576 5 R5 -0.35659 0.47504 0.00007 0.00636 6 R6 0.00756 -0.00600 0.00026 0.00781 7 R7 -0.04172 0.17338 -0.00042 0.00973 8 R8 -0.01140 -0.00375 0.00011 0.01005 9 R9 -0.00330 0.00269 0.00004 0.01474 10 R10 -0.00166 -0.00104 -0.00023 0.01594 11 R11 0.00040 -0.01331 0.00009 0.01869 12 R12 -0.00354 0.00392 0.00009 0.01953 13 R13 -0.00725 0.01210 -0.00020 0.02080 14 R14 0.05053 -0.07843 0.00000 0.02198 15 R15 -0.36645 0.39078 0.00004 0.02368 16 R16 0.00792 -0.00768 -0.00013 0.02575 17 R17 -0.04490 0.21816 -0.00007 0.02841 18 R18 -0.00334 0.00394 -0.00024 0.03011 19 R19 0.01544 0.00293 -0.00005 0.03317 20 R20 0.09696 -0.07435 -0.00012 0.03334 21 R21 0.01167 -0.01986 0.00014 0.03400 22 R22 -0.01410 -0.00789 -0.00001 0.03466 23 R23 -0.00036 -0.00096 0.00021 0.03659 24 R24 -0.01550 0.00342 0.00030 0.03843 25 R25 0.01298 0.01326 0.00032 0.03910 26 R26 -0.00045 -0.00170 0.00022 0.04185 27 R27 0.02036 -0.05559 -0.00007 0.04355 28 R28 0.17328 0.08350 -0.00024 0.05130 29 A1 -0.01575 0.01499 0.00004 0.05568 30 A2 -0.00474 0.01660 0.00018 0.06783 31 A3 0.02714 -0.03252 -0.00030 0.07322 32 A4 -0.03732 0.03498 0.00011 0.07954 33 A5 0.03028 -0.04848 0.00022 0.09494 34 A6 -0.01575 0.02463 -0.00009 0.09887 35 A7 0.04129 -0.07614 0.00034 0.10025 36 A8 0.06818 -0.05999 -0.00033 0.10929 37 A9 -0.00515 0.00056 -0.00104 0.13530 38 A10 0.05668 -0.03995 -0.00005 0.13874 39 A11 0.05604 -0.05079 -0.00040 0.15551 40 A12 0.05378 -0.04145 0.00048 0.20079 41 A13 -0.01187 0.01473 -0.00123 0.24712 42 A14 0.00610 -0.00448 -0.00027 0.25622 43 A15 -0.00464 -0.00514 0.00257 0.26592 44 A16 0.00277 -0.02025 -0.00004 0.28399 45 A17 0.00237 0.01363 0.00108 0.29137 46 A18 0.00665 -0.00010 -0.00055 0.31221 47 A19 -0.00819 0.01022 -0.00025 0.31607 48 A20 0.00489 -0.00515 0.00007 0.32279 49 A21 0.01302 0.01028 -0.00034 0.32689 50 A22 0.00614 -0.00745 -0.00014 0.33166 51 A23 -0.02005 -0.00024 -0.00046 0.34050 52 A24 0.00516 -0.00958 0.00069 0.35433 53 A25 -0.02957 0.03394 -0.00025 0.35661 54 A26 0.06690 -0.03670 -0.00013 0.36109 55 A27 -0.01142 -0.01108 0.00000 0.36449 56 A28 0.06021 -0.01504 0.00047 0.37469 57 A29 0.03168 -0.03137 0.00025 0.38908 58 A30 -0.01838 0.02130 -0.00055 0.41816 59 A31 0.04246 -0.07008 0.00246 0.47122 60 A32 0.05444 -0.04556 -0.00109 0.52348 61 A33 0.04473 -0.03140 0.00030 0.63994 62 A34 -0.01687 0.00983 -0.00026 1.16281 63 A35 0.02709 -0.02639 -0.00024 1.17292 64 A36 -0.00326 0.01568 0.000001000.00000 65 A37 -0.00993 -0.04270 0.000001000.00000 66 A38 0.01026 -0.02148 0.000001000.00000 67 A39 0.14503 -0.12904 0.000001000.00000 68 A40 -0.02607 0.02185 0.000001000.00000 69 A41 0.01300 0.02299 0.000001000.00000 70 A42 -0.06555 0.05681 0.000001000.00000 71 A43 0.02144 -0.00589 0.000001000.00000 72 A44 -0.01370 0.00605 0.000001000.00000 73 A45 -0.00779 -0.00001 0.000001000.00000 74 A46 0.00524 -0.01398 0.000001000.00000 75 A47 0.01830 0.00347 0.000001000.00000 76 A48 -0.00645 -0.00140 0.000001000.00000 77 A49 -0.01195 -0.00216 0.000001000.00000 78 A50 0.00676 -0.01410 0.000001000.00000 79 A51 -0.00749 -0.00977 0.000001000.00000 80 A52 0.14777 -0.05731 0.000001000.00000 81 A53 -0.01890 -0.00550 0.000001000.00000 82 A54 -0.06945 0.04498 0.000001000.00000 83 A55 0.01166 0.00199 0.000001000.00000 84 A56 -0.02147 0.03093 0.000001000.00000 85 A57 -0.15453 0.15526 0.000001000.00000 86 A58 -0.15852 0.09548 0.000001000.00000 87 A59 -0.02029 -0.03812 0.000001000.00000 88 A60 -0.13475 0.04871 0.000001000.00000 89 D1 0.11772 -0.11984 0.000001000.00000 90 D2 0.02666 -0.02680 0.000001000.00000 91 D3 -0.05416 0.05681 0.000001000.00000 92 D4 0.03650 -0.03401 0.000001000.00000 93 D5 0.16591 -0.12938 0.000001000.00000 94 D6 0.07485 -0.03634 0.000001000.00000 95 D7 -0.00597 0.04727 0.000001000.00000 96 D8 0.08469 -0.04355 0.000001000.00000 97 D9 0.00031 -0.00652 0.000001000.00000 98 D10 0.04706 -0.01092 0.000001000.00000 99 D11 -0.04456 -0.00180 0.000001000.00000 100 D12 0.00219 -0.00619 0.000001000.00000 101 D13 -0.12283 0.13380 0.000001000.00000 102 D14 -0.12258 0.11447 0.000001000.00000 103 D15 -0.11375 0.10916 0.000001000.00000 104 D16 -0.05261 0.04678 0.000001000.00000 105 D17 -0.05236 0.02744 0.000001000.00000 106 D18 -0.04353 0.02214 0.000001000.00000 107 D19 0.04481 -0.04132 0.000001000.00000 108 D20 0.04506 -0.06066 0.000001000.00000 109 D21 0.05389 -0.06596 0.000001000.00000 110 D22 -0.04772 0.02721 0.000001000.00000 111 D23 -0.04747 0.00787 0.000001000.00000 112 D24 -0.03864 0.00257 0.000001000.00000 113 D25 0.01982 0.01825 0.000001000.00000 114 D26 -0.00942 0.01761 0.000001000.00000 115 D27 -0.02407 0.02653 0.000001000.00000 116 D28 0.04053 0.00138 0.000001000.00000 117 D29 0.01129 0.00075 0.000001000.00000 118 D30 -0.00336 0.00967 0.000001000.00000 119 D31 0.02302 0.02109 0.000001000.00000 120 D32 -0.00622 0.02045 0.000001000.00000 121 D33 -0.02087 0.02937 0.000001000.00000 122 D34 -0.02504 0.02470 0.000001000.00000 123 D35 -0.03089 0.03142 0.000001000.00000 124 D36 -0.00030 0.01228 0.000001000.00000 125 D37 0.01653 -0.03055 0.000001000.00000 126 D38 0.02244 -0.03699 0.000001000.00000 127 D39 0.03888 -0.04570 0.000001000.00000 128 D40 0.01456 -0.02023 0.000001000.00000 129 D41 0.02047 -0.02667 0.000001000.00000 130 D42 0.03691 -0.03539 0.000001000.00000 131 D43 0.00360 -0.01609 0.000001000.00000 132 D44 0.00950 -0.02253 0.000001000.00000 133 D45 0.02594 -0.03124 0.000001000.00000 134 D46 0.09912 -0.08571 0.000001000.00000 135 D47 0.02829 -0.03404 0.000001000.00000 136 D48 -0.06648 0.03897 0.000001000.00000 137 D49 0.02025 -0.00237 0.000001000.00000 138 D50 0.09383 -0.08044 0.000001000.00000 139 D51 0.02300 -0.02878 0.000001000.00000 140 D52 -0.07177 0.04424 0.000001000.00000 141 D53 0.01496 0.00289 0.000001000.00000 142 D54 0.09471 -0.06481 0.000001000.00000 143 D55 0.02388 -0.01315 0.000001000.00000 144 D56 -0.07089 0.05986 0.000001000.00000 145 D57 0.01585 0.01852 0.000001000.00000 146 D58 0.00142 -0.02355 0.000001000.00000 147 D59 0.01700 -0.04394 0.000001000.00000 148 D60 0.01709 -0.02971 0.000001000.00000 149 D61 -0.11125 0.11099 0.000001000.00000 150 D62 -0.16118 0.11956 0.000001000.00000 151 D63 -0.02063 0.05689 0.000001000.00000 152 D64 -0.07056 0.06546 0.000001000.00000 153 D65 0.05875 -0.01101 0.000001000.00000 154 D66 0.00882 -0.00244 0.000001000.00000 155 D67 -0.02042 0.06719 0.000001000.00000 156 D68 -0.07035 0.07576 0.000001000.00000 157 D69 -0.02363 0.01965 0.000001000.00000 158 D70 -0.04533 0.00571 0.000001000.00000 159 D71 -0.00976 -0.00246 0.000001000.00000 160 D72 -0.01198 -0.00242 0.000001000.00000 161 D73 -0.03369 -0.01636 0.000001000.00000 162 D74 0.00188 -0.02452 0.000001000.00000 163 D75 -0.01290 -0.00663 0.000001000.00000 164 D76 -0.03461 -0.02056 0.000001000.00000 165 D77 0.00096 -0.02873 0.000001000.00000 166 D78 0.01689 -0.01257 0.000001000.00000 167 D79 -0.00026 -0.01368 0.000001000.00000 168 D80 0.00091 -0.02698 0.000001000.00000 169 D81 -0.01624 -0.02808 0.000001000.00000 170 D82 -0.01859 -0.01355 0.000001000.00000 171 D83 -0.03574 -0.01465 0.000001000.00000 172 D84 -0.00780 0.01440 0.000001000.00000 173 D85 -0.01904 0.05285 0.000001000.00000 174 D86 -0.00629 0.04792 0.000001000.00000 175 D87 -0.01753 0.08637 0.000001000.00000 176 D88 0.16156 -0.15890 0.000001000.00000 177 D89 0.15032 -0.12045 0.000001000.00000 178 D90 0.00794 -0.00940 0.000001000.00000 179 D91 0.02156 0.00969 0.000001000.00000 180 D92 0.17492 -0.07451 0.000001000.00000 181 D93 -0.00987 -0.05723 0.000001000.00000 182 D94 0.00376 -0.03814 0.000001000.00000 183 D95 0.15711 -0.12233 0.000001000.00000 184 D96 -0.16190 0.15233 0.000001000.00000 185 D97 -0.14828 0.17142 0.000001000.00000 186 D98 0.00507 0.08722 0.000001000.00000 187 D99 -0.07617 0.12427 0.000001000.00000 188 D100 0.10875 -0.11269 0.000001000.00000 189 D101 0.00626 -0.03755 0.000001000.00000 190 D102 0.01518 -0.06798 0.000001000.00000 191 D103 -0.00391 0.01365 0.000001000.00000 192 D104 -0.01505 0.00372 0.000001000.00000 193 D105 0.00089 0.03721 0.000001000.00000 194 D106 -0.00004 0.01655 0.000001000.00000 195 D107 -0.17148 0.11060 0.000001000.00000 196 D108 0.01488 0.04976 0.000001000.00000 197 D109 0.01395 0.02910 0.000001000.00000 198 D110 -0.15749 0.12315 0.000001000.00000 199 D111 -0.10270 0.04931 0.000001000.00000 200 D112 -0.15400 0.03902 0.000001000.00000 201 D113 0.08204 -0.04607 0.000001000.00000 202 D114 0.03074 -0.05636 0.000001000.00000 203 D115 0.00446 0.01531 0.000001000.00000 204 D116 0.11798 -0.03517 0.000001000.00000 RFO step: Lambda0=1.991545453D-07 Lambda=-3.50268630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03048696 RMS(Int)= 0.00075679 Iteration 2 RMS(Cart)= 0.00080955 RMS(Int)= 0.00026437 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00026437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62612 0.00265 0.00000 0.00973 0.00996 2.63609 R2 2.64057 0.00004 0.00000 0.00209 0.00234 2.64291 R3 2.08027 0.00013 0.00000 -0.00061 -0.00061 2.07966 R4 2.81693 0.00022 0.00000 -0.00086 -0.00076 2.81617 R5 4.08589 0.00033 0.00000 -0.00063 -0.00072 4.08518 R6 2.08393 -0.00003 0.00000 -0.00046 -0.00046 2.08347 R7 4.53321 -0.00027 0.00000 -0.01429 -0.01426 4.51896 R8 2.87791 0.00013 0.00000 -0.00172 -0.00174 2.87617 R9 2.12781 -0.00002 0.00000 0.00060 0.00060 2.12841 R10 2.12140 0.00000 0.00000 -0.00052 -0.00052 2.12087 R11 2.81924 -0.00076 0.00000 -0.00086 -0.00127 2.81797 R12 2.12873 -0.00005 0.00000 -0.00022 -0.00022 2.12850 R13 2.11873 0.00037 0.00000 0.00330 0.00370 2.12243 R14 2.63222 0.00037 0.00000 0.00132 0.00133 2.63355 R15 4.09125 0.00038 0.00000 0.01662 0.01636 4.10761 R16 2.08257 0.00009 0.00000 0.00018 0.00018 2.08275 R17 4.56173 0.00024 0.00000 -0.01931 -0.01955 4.54218 R18 2.07954 -0.00001 0.00000 0.00041 0.00041 2.07996 R19 2.81417 0.00027 0.00000 0.00170 0.00168 2.81585 R20 2.66413 -0.00113 0.00000 -0.01144 -0.01171 2.65242 R21 2.06998 -0.00129 0.00000 -0.00565 -0.00563 2.06435 R22 2.66393 -0.00070 0.00000 -0.00101 -0.00099 2.66294 R23 2.30639 0.00007 0.00000 0.00015 0.00015 2.30654 R24 2.66282 -0.00010 0.00000 0.00229 0.00232 2.66514 R25 2.81335 -0.00048 0.00000 -0.00012 -0.00012 2.81323 R26 2.30673 -0.00025 0.00000 -0.00017 -0.00017 2.30656 R27 2.06040 0.00138 0.00000 0.00334 0.00341 2.06381 R28 4.26693 -0.00040 0.00000 -0.05723 -0.05685 4.21007 A1 2.06751 -0.00111 0.00000 -0.00721 -0.00738 2.06013 A2 2.10594 0.00054 0.00000 0.00241 0.00244 2.10838 A3 2.09780 0.00054 0.00000 0.00294 0.00298 2.10079 A4 2.10143 -0.00019 0.00000 -0.00448 -0.00449 2.09694 A5 1.68415 0.00003 0.00000 0.00332 0.00344 1.68760 A6 2.09172 0.00009 0.00000 0.00665 0.00658 2.09830 A7 2.15359 -0.00025 0.00000 0.00520 0.00516 2.15874 A8 1.65047 -0.00008 0.00000 0.00444 0.00403 1.65450 A9 2.02627 0.00010 0.00000 -0.00551 -0.00540 2.02087 A10 1.45713 0.00010 0.00000 -0.00510 -0.00540 1.45173 A11 1.71159 0.00003 0.00000 0.00081 0.00090 1.71249 A12 1.41102 0.00019 0.00000 0.00675 0.00687 1.41789 A13 1.98067 0.00029 0.00000 0.00541 0.00453 1.98519 A14 1.87947 -0.00025 0.00000 -0.00728 -0.00685 1.87262 A15 1.91868 0.00014 0.00000 0.00201 0.00212 1.92080 A16 1.90256 0.00017 0.00000 -0.00058 -0.00033 1.90223 A17 1.92182 -0.00044 0.00000 -0.00329 -0.00300 1.91883 A18 1.85591 0.00009 0.00000 0.00354 0.00339 1.85930 A19 1.98070 -0.00001 0.00000 0.00069 0.00007 1.98077 A20 1.90240 0.00013 0.00000 0.00114 0.00130 1.90370 A21 1.92179 -0.00014 0.00000 -0.00025 0.00037 1.92216 A22 1.87177 -0.00003 0.00000 0.00358 0.00384 1.87562 A23 1.92405 0.00011 0.00000 -0.00064 -0.00100 1.92306 A24 1.85830 -0.00006 0.00000 -0.00477 -0.00480 1.85350 A25 2.08638 0.00012 0.00000 0.00883 0.00889 2.09527 A26 1.65717 0.00009 0.00000 -0.00949 -0.01001 1.64716 A27 2.03406 -0.00004 0.00000 -0.01083 -0.01090 2.02316 A28 1.43601 0.00000 0.00000 0.00487 0.00459 1.44060 A29 1.69433 -0.00016 0.00000 -0.01120 -0.01090 1.68343 A30 2.09490 -0.00013 0.00000 0.00807 0.00801 2.10292 A31 2.16238 0.00015 0.00000 -0.00938 -0.00960 2.15278 A32 1.70492 0.00019 0.00000 0.00506 0.00515 1.71007 A33 1.43734 -0.00005 0.00000 -0.01528 -0.01497 1.42237 A34 2.05917 0.00074 0.00000 0.00714 0.00673 2.06590 A35 2.10258 -0.00045 0.00000 -0.00600 -0.00587 2.09671 A36 2.10938 -0.00031 0.00000 -0.00351 -0.00334 2.10603 A37 1.76765 -0.00018 0.00000 -0.01696 -0.01671 1.75094 A38 1.86742 0.00011 0.00000 0.00612 0.00559 1.87302 A39 1.54541 -0.00001 0.00000 -0.00605 -0.00600 1.53941 A40 1.86400 0.00042 0.00000 0.00654 0.00662 1.87062 A41 2.10209 -0.00017 0.00000 -0.00808 -0.00834 2.09374 A42 2.20209 -0.00024 0.00000 0.00915 0.00926 2.21135 A43 1.90399 -0.00021 0.00000 -0.00328 -0.00349 1.90050 A44 2.35228 0.00007 0.00000 -0.00024 -0.00017 2.35210 A45 2.02691 0.00013 0.00000 0.00347 0.00354 2.03045 A46 1.88537 -0.00029 0.00000 -0.00256 -0.00275 1.88262 A47 1.90018 0.00047 0.00000 0.00290 0.00274 1.90292 A48 2.02943 -0.00025 0.00000 -0.00114 -0.00106 2.02837 A49 2.35354 -0.00021 0.00000 -0.00177 -0.00170 2.35184 A50 1.88519 0.00029 0.00000 -0.00103 -0.00137 1.88382 A51 1.71583 0.00031 0.00000 0.02822 0.02841 1.74424 A52 1.56046 -0.00039 0.00000 -0.01928 -0.01918 1.54128 A53 1.87124 -0.00039 0.00000 -0.00358 -0.00365 1.86759 A54 2.19210 0.00018 0.00000 0.01221 0.01208 2.20418 A55 2.11201 0.00014 0.00000 -0.01126 -0.01095 2.10107 A56 1.71539 0.00001 0.00000 0.02595 0.02517 1.74056 A57 1.12215 0.00029 0.00000 0.00591 0.00587 1.12802 A58 1.11252 0.00008 0.00000 0.01641 0.01636 1.12888 A59 0.95625 -0.00005 0.00000 0.00867 0.00857 0.96482 A60 1.84860 -0.00003 0.00000 -0.01210 -0.01392 1.83468 D1 0.57769 0.00000 0.00000 -0.00144 -0.00163 0.57605 D2 -1.15346 0.00012 0.00000 -0.00776 -0.00753 -1.16099 D3 -2.95444 0.00005 0.00000 -0.01243 -0.01242 -2.96686 D4 -1.22444 0.00021 0.00000 0.00551 0.00580 -1.21865 D5 -2.72895 -0.00018 0.00000 -0.01393 -0.01421 -2.74317 D6 1.82308 -0.00006 0.00000 -0.02025 -0.02010 1.80297 D7 0.02210 -0.00013 0.00000 -0.02492 -0.02500 -0.00289 D8 1.75210 0.00002 0.00000 -0.00698 -0.00678 1.74532 D9 -0.01203 -0.00006 0.00000 0.01744 0.01737 0.00534 D10 2.96477 -0.00015 0.00000 0.00111 0.00100 2.96576 D11 -2.98937 0.00012 0.00000 0.02992 0.02993 -2.95943 D12 -0.01257 0.00003 0.00000 0.01358 0.01356 0.00099 D13 -0.50770 -0.00018 0.00000 -0.04673 -0.04665 -0.55435 D14 1.59978 0.00005 0.00000 -0.04912 -0.04900 1.55078 D15 -2.66849 0.00008 0.00000 -0.04789 -0.04766 -2.71615 D16 1.24247 -0.00023 0.00000 -0.04096 -0.04101 1.20146 D17 -2.93324 0.00000 0.00000 -0.04335 -0.04336 -2.97660 D18 -0.91832 0.00003 0.00000 -0.04212 -0.04202 -0.96034 D19 3.01040 -0.00022 0.00000 -0.03875 -0.03891 2.97149 D20 -1.16531 0.00000 0.00000 -0.04114 -0.04126 -1.20656 D21 0.84961 0.00003 0.00000 -0.03991 -0.03992 0.80969 D22 1.67603 -0.00046 0.00000 -0.04501 -0.04514 1.63089 D23 -2.49968 -0.00024 0.00000 -0.04740 -0.04749 -2.54717 D24 -0.48476 -0.00021 0.00000 -0.04617 -0.04615 -0.53091 D25 -0.90352 -0.00025 0.00000 -0.03600 -0.03595 -0.93947 D26 1.04535 0.00018 0.00000 -0.03368 -0.03367 1.01167 D27 -3.01151 -0.00006 0.00000 -0.02491 -0.02488 -3.03639 D28 -3.02123 -0.00005 0.00000 -0.03279 -0.03269 -3.05392 D29 -1.07237 0.00038 0.00000 -0.03046 -0.03041 -1.10278 D30 1.15396 0.00014 0.00000 -0.02169 -0.02162 1.13234 D31 1.21652 -0.00014 0.00000 -0.02817 -0.02812 1.18840 D32 -3.11780 0.00029 0.00000 -0.02585 -0.02584 3.13954 D33 -0.89147 0.00005 0.00000 -0.01707 -0.01705 -0.90852 D34 0.15499 -0.00010 0.00000 -0.02927 -0.02931 0.12567 D35 -1.98011 0.00013 0.00000 -0.02161 -0.02139 -2.00150 D36 2.24655 0.00009 0.00000 -0.01570 -0.01561 2.23093 D37 -0.07006 0.00000 0.00000 0.06941 0.06952 -0.00054 D38 2.01451 0.00004 0.00000 0.07518 0.07533 2.08985 D39 -2.23620 -0.00004 0.00000 0.06993 0.07050 -2.16570 D40 -2.16447 0.00001 0.00000 0.07554 0.07551 -2.08895 D41 -0.07989 0.00006 0.00000 0.08131 0.08132 0.00143 D42 1.95258 -0.00002 0.00000 0.07607 0.07649 2.02907 D43 2.08902 0.00006 0.00000 0.07348 0.07331 2.16233 D44 -2.10959 0.00010 0.00000 0.07924 0.07912 -2.03047 D45 -0.07712 0.00002 0.00000 0.07400 0.07428 -0.00283 D46 0.61391 0.00019 0.00000 -0.05708 -0.05715 0.55677 D47 -1.14930 0.00029 0.00000 -0.04014 -0.04012 -1.18942 D48 -2.91461 0.00004 0.00000 -0.03886 -0.03879 -2.95339 D49 -1.56341 -0.00001 0.00000 -0.05101 -0.05070 -1.61411 D50 -1.48807 0.00005 0.00000 -0.06139 -0.06146 -1.54953 D51 3.03190 0.00015 0.00000 -0.04445 -0.04444 2.98747 D52 1.26660 -0.00010 0.00000 -0.04317 -0.04310 1.22349 D53 2.61779 -0.00015 0.00000 -0.05532 -0.05502 2.56277 D54 2.77883 0.00008 0.00000 -0.05739 -0.05738 2.72145 D55 1.01561 0.00019 0.00000 -0.04045 -0.04035 0.97526 D56 -0.74969 -0.00007 0.00000 -0.03918 -0.03902 -0.78872 D57 0.60150 -0.00011 0.00000 -0.05132 -0.05094 0.55056 D58 1.54778 -0.00002 0.00000 0.04682 0.04656 1.59434 D59 -0.65079 0.00001 0.00000 0.04657 0.04693 -0.60386 D60 -2.67553 0.00003 0.00000 0.04531 0.04556 -2.62998 D61 -0.59523 -0.00017 0.00000 0.01021 0.01050 -0.58473 D62 2.71183 -0.00007 0.00000 0.02685 0.02721 2.73903 D63 1.14669 -0.00013 0.00000 -0.00560 -0.00587 1.14082 D64 -1.82944 -0.00002 0.00000 0.01104 0.01084 -1.81860 D65 2.94690 -0.00003 0.00000 -0.00446 -0.00452 2.94238 D66 -0.02923 0.00007 0.00000 0.01219 0.01218 -0.01704 D67 1.17149 0.00003 0.00000 0.01740 0.01709 1.18858 D68 -1.80464 0.00013 0.00000 0.03404 0.03379 -1.77085 D69 1.14346 -0.00003 0.00000 -0.03195 -0.03182 1.11164 D70 3.08466 -0.00024 0.00000 -0.02468 -0.02453 3.06014 D71 -1.08185 -0.00014 0.00000 -0.03711 -0.03693 -1.11878 D72 -0.96187 -0.00014 0.00000 -0.03717 -0.03722 -0.99909 D73 0.97933 -0.00036 0.00000 -0.02991 -0.02993 0.94941 D74 3.09600 -0.00025 0.00000 -0.04233 -0.04233 3.05367 D75 -3.08610 -0.00002 0.00000 -0.04405 -0.04410 -3.13020 D76 -1.14490 -0.00023 0.00000 -0.03679 -0.03680 -1.18170 D77 0.97177 -0.00013 0.00000 -0.04921 -0.04921 0.92257 D78 2.04951 -0.00013 0.00000 -0.03835 -0.03837 2.01114 D79 -0.32855 -0.00003 0.00000 0.02239 0.02263 -0.30592 D80 -0.05452 -0.00031 0.00000 -0.05037 -0.05012 -0.10464 D81 -2.43258 -0.00022 0.00000 0.01038 0.01087 -2.42170 D82 -2.16995 -0.00016 0.00000 -0.04719 -0.04732 -2.21727 D83 1.73517 -0.00006 0.00000 0.01355 0.01367 1.74885 D84 1.95232 0.00027 0.00000 -0.01731 -0.01774 1.93458 D85 -1.19453 0.00002 0.00000 -0.03129 -0.03167 -1.22620 D86 0.00084 0.00008 0.00000 -0.01935 -0.01926 -0.01842 D87 3.13718 -0.00016 0.00000 -0.03333 -0.03320 3.10398 D88 -2.67278 0.00011 0.00000 -0.03682 -0.03680 -2.70958 D89 0.46356 -0.00013 0.00000 -0.05080 -0.05074 0.41282 D90 -0.04857 0.00007 0.00000 0.04399 0.04391 -0.00466 D91 -1.88223 -0.00025 0.00000 0.01407 0.01394 -1.86829 D92 1.74346 -0.00012 0.00000 0.02364 0.02321 1.76667 D93 1.83312 0.00009 0.00000 0.03018 0.03020 1.86332 D94 -0.00054 -0.00022 0.00000 0.00027 0.00023 -0.00031 D95 -2.65803 -0.00010 0.00000 0.00984 0.00949 -2.64854 D96 -1.81112 0.00010 0.00000 0.04290 0.04308 -1.76804 D97 2.63840 -0.00021 0.00000 0.01299 0.01311 2.65151 D98 -0.01909 -0.00009 0.00000 0.02255 0.02237 0.00328 D99 -1.78443 0.00023 0.00000 0.02417 0.02367 -1.76076 D100 1.92159 0.00007 0.00000 0.00527 0.00466 1.92625 D101 -0.00080 0.00011 0.00000 0.03124 0.03101 0.03021 D102 -3.13824 0.00030 0.00000 0.04230 0.04206 -3.09618 D103 0.00046 -0.00025 0.00000 -0.03098 -0.03092 -0.03045 D104 3.13419 -0.00010 0.00000 -0.03318 -0.03302 3.10118 D105 -1.95236 -0.00004 0.00000 0.00992 0.01016 -1.94220 D106 0.00007 0.00030 0.00000 0.01888 0.01887 0.01894 D107 2.68435 0.00020 0.00000 0.01756 0.01780 2.70216 D108 1.19918 -0.00022 0.00000 0.01269 0.01280 1.21198 D109 -3.13158 0.00012 0.00000 0.02164 0.02152 -3.11007 D110 -0.44730 0.00002 0.00000 0.02032 0.02045 -0.42685 D111 -1.95297 -0.00013 0.00000 0.01271 0.01334 -1.93963 D112 -1.32502 -0.00008 0.00000 0.06072 0.06070 -1.26432 D113 1.73394 0.00014 0.00000 0.02031 0.02071 1.75465 D114 2.36189 0.00019 0.00000 0.06832 0.06807 2.42996 D115 0.44444 -0.00017 0.00000 -0.03005 -0.03044 0.41400 D116 -0.25639 -0.00028 0.00000 -0.08752 -0.08764 -0.34403 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.110670 0.001800 NO RMS Displacement 0.030445 0.001200 NO Predicted change in Energy=-2.088367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367693 -0.650721 0.538586 2 6 0 1.364207 -1.359798 -0.132291 3 6 0 2.742671 -0.802067 -0.230394 4 6 0 2.786271 0.718411 -0.282713 5 6 0 1.438471 1.353969 -0.226203 6 6 0 0.409953 0.746418 0.491568 7 6 0 0.788859 -0.772379 -2.131594 8 6 0 -0.647413 -1.169132 -2.123527 9 8 0 -1.442238 -0.005735 -2.146012 10 6 0 -0.578382 1.107321 -2.208453 11 6 0 0.831370 0.629614 -2.183626 12 1 0 -0.514827 -1.167243 0.945381 13 1 0 1.278308 -2.451527 -0.259984 14 1 0 3.311539 -1.154066 0.675723 15 1 0 3.268682 -1.231052 -1.124196 16 1 0 3.377188 1.100187 0.596910 17 1 0 3.336631 1.057979 -1.200997 18 1 0 1.405364 2.433562 -0.445539 19 1 0 -0.440859 1.337753 0.862926 20 1 0 1.543537 -1.463091 -2.514647 21 8 0 -1.245163 -2.233305 -2.119284 22 8 0 -1.113630 2.201995 -2.279254 23 1 0 1.627960 1.236427 -2.619454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394957 0.000000 3 C 2.500951 1.490252 0.000000 4 C 2.898029 2.522666 1.522003 0.000000 5 C 2.397968 2.716406 2.519811 1.491204 0.000000 6 C 1.398569 2.394983 2.891471 2.499436 1.393615 7 C 2.705928 2.161782 2.726321 3.103300 2.928117 8 C 2.895866 2.836898 3.900174 4.329157 3.783754 9 O 3.301352 3.710080 4.670889 4.677238 3.719267 10 C 3.395880 3.764410 4.311366 3.896231 2.838635 11 C 3.043796 2.906828 3.085109 2.728185 2.173654 12 H 1.100508 2.174678 3.482398 3.995141 3.397718 13 H 2.170216 1.102523 2.205890 3.510410 3.809015 14 H 2.989714 2.118328 1.126305 2.168105 3.257621 15 H 3.393725 2.151157 1.122318 2.177435 3.292173 16 H 3.482261 3.261189 2.169243 1.126355 2.121449 17 H 3.841926 3.298216 2.180511 1.123142 2.154262 18 H 3.399715 3.806493 3.507701 2.207975 1.102145 19 H 2.170941 3.394923 3.988614 3.480006 2.172176 20 H 3.371170 2.391328 2.663209 3.359295 3.630956 21 O 3.488574 3.394109 4.638876 5.323352 4.863557 22 O 4.274638 4.841022 5.300309 4.625627 3.383399 23 H 3.888807 3.604986 3.332513 2.659019 2.403616 6 7 8 9 10 6 C 0.000000 7 C 3.054716 0.000000 8 C 3.409703 1.490085 0.000000 9 O 3.309558 2.359183 1.409165 0.000000 10 C 2.897787 2.325624 2.279083 1.410334 0.000000 11 C 2.710701 1.403602 2.329355 2.361012 1.488698 12 H 2.173307 3.365010 3.071771 3.430146 3.889004 13 H 3.397900 2.561645 2.970813 4.115869 4.461977 14 H 3.473464 3.793499 4.848642 5.646172 5.344515 15 H 3.833199 2.715650 4.042066 4.973760 4.630714 16 H 2.990106 4.201273 5.361717 5.654517 4.849397 17 H 3.395186 3.272211 4.656575 4.986194 4.042862 18 H 2.171513 3.674359 4.473135 4.117112 2.966821 19 H 1.100667 3.864197 3.904619 3.444043 3.083080 20 H 3.899265 1.092406 2.244916 3.342848 3.347135 21 O 4.293565 2.504337 1.220568 2.236430 3.407687 22 O 3.481015 3.533860 3.406774 2.236025 1.220579 23 H 3.376700 2.231008 3.348130 3.345628 2.248007 11 12 13 14 15 11 C 0.000000 12 H 3.851185 0.000000 13 H 3.659724 2.513489 0.000000 14 H 4.184332 3.835879 2.587079 0.000000 15 H 3.244220 4.313023 2.489580 1.802075 0.000000 16 H 3.799213 4.517793 4.213578 2.256586 2.899768 17 H 2.724957 4.938854 4.175982 2.901009 2.291327 18 H 2.569950 4.311332 4.890262 4.214476 4.166764 19 H 3.376613 2.507444 4.309885 4.508293 4.930326 20 H 2.235211 4.036853 2.476057 3.660572 2.227851 21 O 3.537292 3.325966 3.142058 5.453472 4.729642 22 O 2.502909 4.701978 5.608394 6.291038 5.685476 23 H 1.092119 4.803874 4.392079 4.405348 3.319069 16 17 18 19 20 16 H 0.000000 17 H 1.798860 0.000000 18 H 2.598592 2.488521 0.000000 19 H 3.834670 4.313640 2.514243 0.000000 20 H 4.428821 3.361049 4.414091 4.815658 0.000000 21 O 6.313162 5.715648 5.621953 4.721540 2.919999 22 O 5.445526 4.719771 3.124335 3.327587 4.533078 23 H 3.663790 2.227874 2.491703 4.051821 2.702870 21 22 23 21 O 0.000000 22 O 4.440132 0.000000 23 H 4.532554 2.926495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840585 -0.702913 -1.439224 2 6 0 -1.294382 -1.364800 -0.298224 3 6 0 -2.392292 -0.777625 0.520720 4 6 0 -2.410531 0.744268 0.520242 5 6 0 -1.323681 1.351448 -0.300598 6 6 0 -0.859760 0.695524 -1.439327 7 6 0 0.286854 -0.706315 1.020637 8 6 0 1.481581 -1.130050 0.237420 9 8 0 2.147761 0.018103 -0.235543 10 6 0 1.454795 1.148865 0.244267 11 6 0 0.270210 0.697183 1.024626 12 1 0 -0.326865 -1.252317 -2.242571 13 1 0 -1.144375 -2.451754 -0.190582 14 1 0 -3.364964 -1.155940 0.097222 15 1 0 -2.332840 -1.159373 1.574443 16 1 0 -3.392157 1.100481 0.098108 17 1 0 -2.363310 1.131751 1.573368 18 1 0 -1.182466 2.438357 -0.184791 19 1 0 -0.360765 1.254896 -2.245288 20 1 0 -0.124885 -1.366289 1.787615 21 8 0 1.984743 -2.204563 -0.049001 22 8 0 1.931982 2.235249 -0.041870 23 1 0 -0.156516 1.336365 1.800561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570026 0.8559621 0.6498471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4617766984 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006212 -0.000687 -0.001623 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) = -0.514108060023E-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 6 0.003639066 -0.001652864 -0.002412545 2 6 -0.002081893 0.000767746 0.003230880 3 6 0.000158798 -0.000072603 0.000514091 4 6 -0.000594602 0.000726585 0.000240154 5 6 -0.000267731 -0.001807035 0.001970058 6 6 0.001248651 0.001678317 -0.002339329 7 6 -0.000552318 -0.003368719 -0.000813990 8 6 -0.000438093 0.000745070 0.000315947 9 8 0.000570648 0.000239627 -0.000863520 10 6 -0.001180595 0.000158134 0.000755004 11 6 -0.000753160 0.002100305 -0.002353344 12 1 0.000337689 0.000017968 0.000315455 13 1 -0.000769672 0.000170144 0.000045246 14 1 0.000201588 -0.000082375 -0.000108921 15 1 0.000108132 -0.000073154 0.000000820 16 1 -0.000177937 -0.000009364 0.000089162 17 1 -0.000490612 -0.000348309 0.000173660 18 1 -0.000763742 -0.000044840 0.000470913 19 1 0.000175178 0.000147475 0.000254246 20 1 0.000861708 0.000150414 -0.000287735 21 8 0.000148878 0.000427030 0.000418656 22 8 -0.000013829 -0.000280712 0.000195445 23 1 0.000633848 0.000411158 0.000189647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639066 RMS 0.001119500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003848315 RMS 0.000462199 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 24 25 26 31 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00002 0.00303 0.00603 0.00660 Eigenvalues --- 0.00784 0.00987 0.01166 0.01427 0.01581 Eigenvalues --- 0.01867 0.01946 0.02072 0.02253 0.02379 Eigenvalues --- 0.02567 0.02802 0.03003 0.03269 0.03328 Eigenvalues --- 0.03400 0.03483 0.03686 0.03833 0.03913 Eigenvalues --- 0.04260 0.04352 0.05140 0.05682 0.06744 Eigenvalues --- 0.07260 0.07953 0.09502 0.09849 0.09992 Eigenvalues --- 0.10969 0.13619 0.13868 0.15587 0.20213 Eigenvalues --- 0.24739 0.25807 0.26568 0.28449 0.29131 Eigenvalues --- 0.31235 0.31641 0.32278 0.32691 0.33204 Eigenvalues --- 0.34180 0.35462 0.35723 0.36114 0.36468 Eigenvalues --- 0.37476 0.39124 0.41855 0.47976 0.52399 Eigenvalues --- 0.63997 1.16279 1.173071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 D96 1 0.45929 0.41045 0.21838 0.18063 0.16560 D88 R7 A57 D5 R28 1 -0.15989 0.15677 0.15538 -0.14937 0.13969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05157 -0.07926 0.00148 -0.03852 2 R2 -0.03056 0.06837 -0.00018 0.00002 3 R3 -0.00330 0.00229 0.00025 0.00303 4 R4 0.01912 -0.01881 0.00003 0.00603 5 R5 -0.35051 0.45929 -0.00003 0.00660 6 R6 0.00749 -0.00719 -0.00049 0.00784 7 R7 -0.03479 0.15677 -0.00011 0.00987 8 R8 -0.01211 0.00095 0.00067 0.01166 9 R9 -0.00337 0.00312 0.00006 0.01427 10 R10 -0.00148 -0.00138 0.00019 0.01581 11 R11 0.00081 -0.02895 0.00010 0.01867 12 R12 -0.00340 0.00450 0.00006 0.01946 13 R13 -0.01030 0.01397 0.00031 0.02072 14 R14 0.04852 -0.09120 0.00063 0.02253 15 R15 -0.36304 0.41045 -0.00026 0.02379 16 R16 0.00768 -0.00749 0.00050 0.02567 17 R17 -0.03524 0.21838 0.00003 0.02802 18 R18 -0.00336 0.00499 0.00017 0.03003 19 R19 0.01452 0.00455 -0.00032 0.03269 20 R20 0.09983 -0.07340 0.00009 0.03328 21 R21 0.01278 -0.02459 0.00000 0.03400 22 R22 -0.01422 -0.01043 0.00067 0.03483 23 R23 -0.00039 -0.00174 0.00028 0.03686 24 R24 -0.01606 0.00099 0.00015 0.03833 25 R25 0.01324 0.01391 0.00003 0.03913 26 R26 -0.00039 -0.00225 -0.00038 0.04260 27 R27 0.01938 -0.05190 -0.00009 0.04352 28 R28 0.18757 0.13969 -0.00008 0.05140 29 A1 -0.01338 0.01222 0.00054 0.05682 30 A2 -0.00506 0.01814 0.00016 0.06744 31 A3 0.02601 -0.03374 0.00016 0.07260 32 A4 -0.03549 0.02739 -0.00008 0.07953 33 A5 0.02860 -0.05964 -0.00024 0.09502 34 A6 -0.01814 0.03000 -0.00011 0.09849 35 A7 0.03885 -0.08577 -0.00030 0.09992 36 A8 0.06592 -0.04461 0.00044 0.10969 37 A9 -0.00387 -0.00173 0.00091 0.13619 38 A10 0.05737 -0.03049 0.00043 0.13868 39 A11 0.05465 -0.03905 -0.00035 0.15587 40 A12 0.05055 -0.02599 0.00081 0.20213 41 A13 -0.01407 0.01939 -0.00002 0.24739 42 A14 0.00797 -0.00938 -0.00068 0.25807 43 A15 -0.00455 -0.00425 -0.00071 0.26568 44 A16 0.00338 -0.02287 -0.00035 0.28449 45 A17 0.00333 0.01363 -0.00020 0.29131 46 A18 0.00541 0.00145 0.00023 0.31235 47 A19 -0.00638 0.01054 -0.00053 0.31641 48 A20 0.00393 -0.00746 -0.00002 0.32278 49 A21 0.01134 0.00692 -0.00011 0.32691 50 A22 0.00442 -0.00906 0.00047 0.33204 51 A23 -0.01916 0.00975 0.00130 0.34180 52 A24 0.00683 -0.01298 -0.00071 0.35462 53 A25 -0.03019 0.03147 0.00090 0.35723 54 A26 0.06893 -0.02555 -0.00039 0.36114 55 A27 -0.00757 -0.00832 0.00020 0.36468 56 A28 0.05856 -0.00091 0.00049 0.37476 57 A29 0.03200 -0.04806 -0.00177 0.39124 58 A30 -0.01897 0.02231 -0.00063 0.41855 59 A31 0.04349 -0.08778 -0.00505 0.47976 60 A32 0.05214 -0.04793 0.00138 0.52399 61 A33 0.04657 -0.03447 -0.00023 0.63997 62 A34 -0.01831 0.01848 0.00013 1.16279 63 A35 0.02835 -0.03338 -0.00050 1.17307 64 A36 -0.00190 0.01195 0.000001000.00000 65 A37 -0.00835 -0.02821 0.000001000.00000 66 A38 0.00869 -0.01519 0.000001000.00000 67 A39 0.14560 -0.12938 0.000001000.00000 68 A40 -0.02688 0.02208 0.000001000.00000 69 A41 0.01833 0.02075 0.000001000.00000 70 A42 -0.06736 0.04597 0.000001000.00000 71 A43 0.02232 -0.00550 0.000001000.00000 72 A44 -0.01347 0.00544 0.000001000.00000 73 A45 -0.00896 0.00056 0.000001000.00000 74 A46 0.00512 -0.01346 0.000001000.00000 75 A47 0.01891 0.00527 0.000001000.00000 76 A48 -0.00695 -0.00309 0.000001000.00000 77 A49 -0.01208 -0.00226 0.000001000.00000 78 A50 0.00653 -0.01824 0.000001000.00000 79 A51 -0.01506 -0.00371 0.000001000.00000 80 A52 0.15005 -0.06706 0.000001000.00000 81 A53 -0.01937 -0.00750 0.000001000.00000 82 A54 -0.06902 0.04510 0.000001000.00000 83 A55 0.01300 0.00958 0.000001000.00000 84 A56 -0.02611 0.01797 0.000001000.00000 85 A57 -0.15507 0.15538 0.000001000.00000 86 A58 -0.16105 0.10540 0.000001000.00000 87 A59 -0.02325 -0.04452 0.000001000.00000 88 A60 -0.12459 0.04539 0.000001000.00000 89 D1 0.11466 -0.12443 0.000001000.00000 90 D2 0.02738 -0.04158 0.000001000.00000 91 D3 -0.05066 0.03434 0.000001000.00000 92 D4 0.03339 -0.03952 0.000001000.00000 93 D5 0.16530 -0.14937 0.000001000.00000 94 D6 0.07802 -0.06653 0.000001000.00000 95 D7 -0.00002 0.00940 0.000001000.00000 96 D8 0.08403 -0.06447 0.000001000.00000 97 D9 -0.00409 0.00299 0.000001000.00000 98 D10 0.04578 -0.01385 0.000001000.00000 99 D11 -0.05123 0.02235 0.000001000.00000 100 D12 -0.00136 0.00551 0.000001000.00000 101 D13 -0.10820 0.12346 0.000001000.00000 102 D14 -0.10717 0.10024 0.000001000.00000 103 D15 -0.09872 0.09457 0.000001000.00000 104 D16 -0.04156 0.03179 0.000001000.00000 105 D17 -0.04053 0.00857 0.000001000.00000 106 D18 -0.03208 0.00289 0.000001000.00000 107 D19 0.05285 -0.03523 0.000001000.00000 108 D20 0.05388 -0.05844 0.000001000.00000 109 D21 0.06233 -0.06412 0.000001000.00000 110 D22 -0.03554 0.00985 0.000001000.00000 111 D23 -0.03450 -0.01336 0.000001000.00000 112 D24 -0.02606 -0.01904 0.000001000.00000 113 D25 0.03043 0.00192 0.000001000.00000 114 D26 0.00036 0.00971 0.000001000.00000 115 D27 -0.01567 0.00762 0.000001000.00000 116 D28 0.04945 -0.00759 0.000001000.00000 117 D29 0.01938 0.00020 0.000001000.00000 118 D30 0.00334 -0.00189 0.000001000.00000 119 D31 0.03095 0.00972 0.000001000.00000 120 D32 0.00088 0.01752 0.000001000.00000 121 D33 -0.01515 0.01542 0.000001000.00000 122 D34 -0.01591 0.00278 0.000001000.00000 123 D35 -0.02356 0.01415 0.000001000.00000 124 D36 0.00486 0.00316 0.000001000.00000 125 D37 -0.00143 -0.01242 0.000001000.00000 126 D38 0.00278 -0.02229 0.000001000.00000 127 D39 0.01970 -0.03835 0.000001000.00000 128 D40 -0.00482 0.00301 0.000001000.00000 129 D41 -0.00060 -0.00685 0.000001000.00000 130 D42 0.01632 -0.02291 0.000001000.00000 131 D43 -0.01515 0.00675 0.000001000.00000 132 D44 -0.01094 -0.00312 0.000001000.00000 133 D45 0.00598 -0.01918 0.000001000.00000 134 D46 0.11128 -0.09907 0.000001000.00000 135 D47 0.03787 -0.03319 0.000001000.00000 136 D48 -0.05466 0.03522 0.000001000.00000 137 D49 0.03134 -0.00246 0.000001000.00000 138 D50 0.10726 -0.09001 0.000001000.00000 139 D51 0.03386 -0.02413 0.000001000.00000 140 D52 -0.05867 0.04428 0.000001000.00000 141 D53 0.02733 0.00660 0.000001000.00000 142 D54 0.10670 -0.07466 0.000001000.00000 143 D55 0.03330 -0.00878 0.000001000.00000 144 D56 -0.05923 0.05963 0.000001000.00000 145 D57 0.02677 0.02195 0.000001000.00000 146 D58 -0.01001 -0.01144 0.000001000.00000 147 D59 0.00380 -0.03699 0.000001000.00000 148 D60 0.00447 -0.02406 0.000001000.00000 149 D61 -0.11186 0.10834 0.000001000.00000 150 D62 -0.16524 0.13015 0.000001000.00000 151 D63 -0.01786 0.05581 0.000001000.00000 152 D64 -0.07125 0.07762 0.000001000.00000 153 D65 0.05946 -0.02580 0.000001000.00000 154 D66 0.00607 -0.00399 0.000001000.00000 155 D67 -0.02219 0.06825 0.000001000.00000 156 D68 -0.07557 0.09006 0.000001000.00000 157 D69 -0.01568 0.00386 0.000001000.00000 158 D70 -0.04117 -0.01170 0.000001000.00000 159 D71 -0.00108 -0.01469 0.000001000.00000 160 D72 -0.00221 -0.01611 0.000001000.00000 161 D73 -0.02770 -0.03167 0.000001000.00000 162 D74 0.01240 -0.03465 0.000001000.00000 163 D75 -0.00171 -0.01719 0.000001000.00000 164 D76 -0.02720 -0.03275 0.000001000.00000 165 D77 0.01290 -0.03574 0.000001000.00000 166 D78 0.02635 -0.01953 0.000001000.00000 167 D79 -0.00548 -0.01151 0.000001000.00000 168 D80 0.01215 -0.03579 0.000001000.00000 169 D81 -0.01969 -0.02776 0.000001000.00000 170 D82 -0.00597 -0.02013 0.000001000.00000 171 D83 -0.03780 -0.01211 0.000001000.00000 172 D84 -0.00415 0.00422 0.000001000.00000 173 D85 -0.01161 0.03844 0.000001000.00000 174 D86 -0.00166 0.02523 0.000001000.00000 175 D87 -0.00911 0.05945 0.000001000.00000 176 D88 0.16612 -0.15989 0.000001000.00000 177 D89 0.15867 -0.12567 0.000001000.00000 178 D90 -0.00157 0.00230 0.000001000.00000 179 D91 0.02107 0.01733 0.000001000.00000 180 D92 0.17023 -0.08013 0.000001000.00000 181 D93 -0.01867 -0.02659 0.000001000.00000 182 D94 0.00398 -0.01156 0.000001000.00000 183 D95 0.15314 -0.10902 0.000001000.00000 184 D96 -0.17122 0.16560 0.000001000.00000 185 D97 -0.14858 0.18063 0.000001000.00000 186 D98 0.00058 0.08316 0.000001000.00000 187 D99 -0.07638 0.10617 0.000001000.00000 188 D100 0.10873 -0.10948 0.000001000.00000 189 D101 -0.00118 -0.02915 0.000001000.00000 190 D102 0.00486 -0.05634 0.000001000.00000 191 D103 0.00372 0.02177 0.000001000.00000 192 D104 -0.00663 0.01583 0.000001000.00000 193 D105 -0.00003 0.01808 0.000001000.00000 194 D106 -0.00507 -0.00571 0.000001000.00000 195 D107 -0.17071 0.09730 0.000001000.00000 196 D108 0.01294 0.02557 0.000001000.00000 197 D109 0.00790 0.00178 0.000001000.00000 198 D110 -0.15774 0.10479 0.000001000.00000 199 D111 -0.10728 0.06375 0.000001000.00000 200 D112 -0.17072 0.05481 0.000001000.00000 201 D113 0.07218 -0.04317 0.000001000.00000 202 D114 0.00874 -0.05212 0.000001000.00000 203 D115 0.01129 0.00990 0.000001000.00000 204 D116 0.14316 -0.05594 0.000001000.00000 RFO step: Lambda0=5.677135629D-05 Lambda=-3.41694604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03946445 RMS(Int)= 0.00105555 Iteration 2 RMS(Cart)= 0.00122025 RMS(Int)= 0.00038339 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00038339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63609 -0.00385 0.00000 -0.00710 -0.00679 2.62930 R2 2.64291 0.00068 0.00000 -0.00312 -0.00263 2.64028 R3 2.07966 -0.00016 0.00000 0.00060 0.00060 2.08026 R4 2.81617 0.00015 0.00000 -0.00075 -0.00092 2.81525 R5 4.08518 0.00066 0.00000 -0.00755 -0.00825 4.07693 R6 2.08347 -0.00011 0.00000 -0.00052 -0.00052 2.08295 R7 4.51896 0.00055 0.00000 0.02941 0.02965 4.54861 R8 2.87617 0.00048 0.00000 0.00331 0.00299 2.87916 R9 2.12841 0.00004 0.00000 -0.00006 -0.00006 2.12835 R10 2.12087 0.00008 0.00000 -0.00030 -0.00030 2.12058 R11 2.81797 -0.00085 0.00000 0.00140 0.00119 2.81915 R12 2.12850 -0.00003 0.00000 -0.00051 -0.00051 2.12799 R13 2.12243 -0.00020 0.00000 -0.00382 -0.00375 2.11868 R14 2.63355 -0.00311 0.00000 -0.00238 -0.00222 2.63133 R15 4.10761 0.00044 0.00000 -0.03064 -0.03099 4.07662 R16 2.08275 -0.00011 0.00000 -0.00024 -0.00024 2.08251 R17 4.54218 0.00039 0.00000 -0.00619 -0.00641 4.53577 R18 2.07996 0.00003 0.00000 -0.00008 -0.00008 2.07988 R19 2.81585 0.00000 0.00000 -0.00447 -0.00444 2.81141 R20 2.65242 0.00199 0.00000 0.01662 0.01635 2.66877 R21 2.06435 0.00034 0.00000 0.00119 0.00164 2.06599 R22 2.66294 -0.00017 0.00000 0.00236 0.00248 2.66541 R23 2.30654 -0.00044 0.00000 -0.00038 -0.00038 2.30616 R24 2.66514 -0.00071 0.00000 -0.00386 -0.00382 2.66133 R25 2.81323 0.00070 0.00000 0.00417 0.00408 2.81731 R26 2.30656 -0.00026 0.00000 -0.00040 -0.00040 2.30616 R27 2.06381 0.00018 0.00000 0.00113 0.00162 2.06542 R28 4.21007 0.00017 0.00000 0.05524 0.05572 4.26579 A1 2.06013 0.00095 0.00000 0.00741 0.00715 2.06728 A2 2.10838 -0.00047 0.00000 -0.00132 -0.00118 2.10720 A3 2.10079 -0.00045 0.00000 -0.00464 -0.00461 2.09618 A4 2.09694 -0.00042 0.00000 -0.00848 -0.00838 2.08856 A5 1.68760 -0.00011 0.00000 0.00794 0.00838 1.69597 A6 2.09830 0.00001 0.00000 -0.01126 -0.01138 2.08692 A7 2.15874 -0.00007 0.00000 0.00965 0.00846 2.16720 A8 1.65450 0.00026 0.00000 0.00269 0.00196 1.65646 A9 2.02087 0.00041 0.00000 0.01615 0.01626 2.03712 A10 1.45173 0.00028 0.00000 -0.02582 -0.02576 1.42598 A11 1.71249 -0.00015 0.00000 -0.00134 -0.00133 1.71116 A12 1.41789 -0.00004 0.00000 0.03207 0.03276 1.45065 A13 1.98519 -0.00050 0.00000 -0.00881 -0.00960 1.97559 A14 1.87262 0.00023 0.00000 0.00275 0.00309 1.87571 A15 1.92080 0.00015 0.00000 0.00490 0.00504 1.92584 A16 1.90223 -0.00003 0.00000 0.00220 0.00251 1.90474 A17 1.91883 0.00033 0.00000 0.00259 0.00279 1.92161 A18 1.85930 -0.00017 0.00000 -0.00337 -0.00352 1.85579 A19 1.98077 0.00028 0.00000 0.00579 0.00567 1.98644 A20 1.90370 -0.00030 0.00000 -0.00285 -0.00268 1.90102 A21 1.92216 0.00015 0.00000 -0.00510 -0.00520 1.91696 A22 1.87562 -0.00006 0.00000 0.00002 0.00003 1.87565 A23 1.92306 -0.00025 0.00000 -0.00344 -0.00363 1.91943 A24 1.85350 0.00017 0.00000 0.00577 0.00605 1.85954 A25 2.09527 -0.00027 0.00000 0.00217 0.00229 2.09757 A26 1.64716 0.00030 0.00000 0.01275 0.01203 1.65918 A27 2.02316 0.00029 0.00000 0.01127 0.01133 2.03449 A28 1.44060 0.00030 0.00000 0.03348 0.03306 1.47366 A29 1.68343 0.00004 0.00000 -0.00670 -0.00643 1.67701 A30 2.10292 -0.00009 0.00000 -0.01540 -0.01549 2.08742 A31 2.15278 0.00005 0.00000 -0.00830 -0.00881 2.14397 A32 1.71007 -0.00015 0.00000 0.00014 0.00013 1.71020 A33 1.42237 -0.00005 0.00000 -0.01518 -0.01513 1.40725 A34 2.06590 0.00001 0.00000 -0.00599 -0.00645 2.05945 A35 2.09671 0.00015 0.00000 0.00688 0.00699 2.10370 A36 2.10603 -0.00010 0.00000 0.00228 0.00242 2.10845 A37 1.75094 0.00025 0.00000 -0.02524 -0.02483 1.72612 A38 1.87302 -0.00026 0.00000 0.00978 0.00883 1.88185 A39 1.53941 -0.00010 0.00000 0.01909 0.01952 1.55893 A40 1.87062 -0.00066 0.00000 -0.00585 -0.00590 1.86472 A41 2.09374 0.00046 0.00000 0.02487 0.02480 2.11855 A42 2.21135 0.00031 0.00000 -0.02133 -0.02100 2.19034 A43 1.90050 0.00041 0.00000 0.00403 0.00386 1.90435 A44 2.35210 -0.00011 0.00000 0.00045 0.00053 2.35264 A45 2.03045 -0.00029 0.00000 -0.00443 -0.00435 2.02610 A46 1.88262 0.00049 0.00000 0.00361 0.00339 1.88601 A47 1.90292 -0.00008 0.00000 -0.00218 -0.00251 1.90041 A48 2.02837 -0.00012 0.00000 0.00063 0.00079 2.02916 A49 2.35184 0.00020 0.00000 0.00154 0.00170 2.35354 A50 1.88382 -0.00043 0.00000 -0.01188 -0.01281 1.87101 A51 1.74424 0.00007 0.00000 0.01122 0.01183 1.75607 A52 1.54128 -0.00004 0.00000 0.01106 0.01101 1.55229 A53 1.86759 -0.00014 0.00000 0.00137 0.00111 1.86871 A54 2.20418 0.00026 0.00000 -0.00655 -0.00591 2.19827 A55 2.10107 0.00010 0.00000 0.00002 -0.00022 2.10085 A56 1.74056 0.00038 0.00000 0.01824 0.01692 1.75748 A57 1.12802 0.00008 0.00000 -0.01635 -0.01680 1.11122 A58 1.12888 0.00004 0.00000 -0.01220 -0.01227 1.11661 A59 0.96482 -0.00039 0.00000 -0.00652 -0.00669 0.95813 A60 1.83468 -0.00021 0.00000 -0.05576 -0.05659 1.77808 D1 0.57605 0.00005 0.00000 0.02171 0.02176 0.59782 D2 -1.16099 -0.00010 0.00000 0.01555 0.01625 -1.14474 D3 -2.96686 0.00014 0.00000 0.01509 0.01562 -2.95124 D4 -1.21865 0.00004 0.00000 0.05795 0.05864 -1.16001 D5 -2.74317 0.00018 0.00000 0.03047 0.03016 -2.71301 D6 1.80297 0.00003 0.00000 0.02431 0.02465 1.82762 D7 -0.00289 0.00027 0.00000 0.02385 0.02402 0.02113 D8 1.74532 0.00017 0.00000 0.06671 0.06703 1.81235 D9 0.00534 -0.00012 0.00000 0.00189 0.00195 0.00729 D10 2.96576 0.00020 0.00000 0.02169 0.02142 2.98719 D11 -2.95943 -0.00025 0.00000 -0.00717 -0.00674 -2.96618 D12 0.00099 0.00007 0.00000 0.01262 0.01273 0.01372 D13 -0.55435 0.00027 0.00000 -0.04786 -0.04781 -0.60215 D14 1.55078 0.00008 0.00000 -0.04866 -0.04848 1.50230 D15 -2.71615 0.00008 0.00000 -0.04859 -0.04830 -2.76445 D16 1.20146 0.00022 0.00000 -0.03856 -0.03847 1.16299 D17 -2.97660 0.00003 0.00000 -0.03937 -0.03914 -3.01574 D18 -0.96034 0.00003 0.00000 -0.03930 -0.03896 -0.99931 D19 2.97149 0.00026 0.00000 -0.03574 -0.03591 2.93558 D20 -1.20656 0.00007 0.00000 -0.03655 -0.03659 -1.24315 D21 0.80969 0.00007 0.00000 -0.03648 -0.03641 0.77328 D22 1.63089 0.00025 0.00000 -0.05481 -0.05554 1.57535 D23 -2.54717 0.00006 0.00000 -0.05562 -0.05621 -2.60338 D24 -0.53091 0.00007 0.00000 -0.05555 -0.05603 -0.58694 D25 -0.93947 0.00021 0.00000 -0.05043 -0.05045 -0.98992 D26 1.01167 -0.00049 0.00000 -0.06402 -0.06429 0.94739 D27 -3.03639 -0.00025 0.00000 -0.07769 -0.07738 -3.11377 D28 -3.05392 0.00061 0.00000 -0.04362 -0.04370 -3.09762 D29 -1.10278 -0.00010 0.00000 -0.05721 -0.05754 -1.16032 D30 1.13234 0.00014 0.00000 -0.07088 -0.07063 1.06171 D31 1.18840 0.00016 0.00000 -0.06048 -0.06052 1.12788 D32 3.13954 -0.00054 0.00000 -0.07406 -0.07436 3.06518 D33 -0.90852 -0.00031 0.00000 -0.08774 -0.08746 -0.99598 D34 0.12567 -0.00031 0.00000 -0.09226 -0.09231 0.03337 D35 -2.00150 0.00002 0.00000 -0.06611 -0.06593 -2.06743 D36 2.23093 -0.00034 0.00000 -0.08200 -0.08125 2.14969 D37 -0.00054 -0.00003 0.00000 0.05290 0.05297 0.05243 D38 2.08985 -0.00013 0.00000 0.05468 0.05480 2.14464 D39 -2.16570 -0.00002 0.00000 0.05711 0.05761 -2.10810 D40 -2.08895 0.00003 0.00000 0.05357 0.05350 -2.03546 D41 0.00143 -0.00008 0.00000 0.05534 0.05532 0.05675 D42 2.02907 0.00004 0.00000 0.05777 0.05813 2.08720 D43 2.16233 0.00006 0.00000 0.05490 0.05471 2.21704 D44 -2.03047 -0.00005 0.00000 0.05667 0.05653 -1.97394 D45 -0.00283 0.00007 0.00000 0.05910 0.05934 0.05651 D46 0.55677 -0.00015 0.00000 -0.03405 -0.03411 0.52266 D47 -1.18942 -0.00033 0.00000 -0.03427 -0.03427 -1.22369 D48 -2.95339 -0.00037 0.00000 -0.04289 -0.04274 -2.99613 D49 -1.61411 -0.00033 0.00000 -0.04524 -0.04498 -1.65909 D50 -1.54953 0.00009 0.00000 -0.03409 -0.03430 -1.58383 D51 2.98747 -0.00009 0.00000 -0.03431 -0.03446 2.95300 D52 1.22349 -0.00012 0.00000 -0.04293 -0.04293 1.18056 D53 2.56277 -0.00009 0.00000 -0.04528 -0.04517 2.51761 D54 2.72145 0.00005 0.00000 -0.03915 -0.03959 2.68186 D55 0.97526 -0.00013 0.00000 -0.03937 -0.03975 0.93550 D56 -0.78872 -0.00016 0.00000 -0.04799 -0.04822 -0.83693 D57 0.55056 -0.00012 0.00000 -0.05034 -0.05046 0.50011 D58 1.59434 0.00032 0.00000 0.06268 0.06213 1.65647 D59 -0.60386 0.00003 0.00000 0.06138 0.06117 -0.54268 D60 -2.62998 0.00014 0.00000 0.05991 0.05964 -2.57033 D61 -0.58473 0.00010 0.00000 0.00593 0.00596 -0.57876 D62 2.73903 -0.00025 0.00000 -0.01446 -0.01406 2.72498 D63 1.14082 0.00042 0.00000 0.01730 0.01667 1.15748 D64 -1.81860 0.00007 0.00000 -0.00310 -0.00335 -1.82196 D65 2.94238 0.00024 0.00000 0.00932 0.00902 2.95141 D66 -0.01704 -0.00011 0.00000 -0.01108 -0.01099 -0.02804 D67 1.18858 0.00035 0.00000 0.04849 0.04774 1.23631 D68 -1.77085 0.00000 0.00000 0.02809 0.02772 -1.74313 D69 1.11164 0.00009 0.00000 -0.05967 -0.05935 1.05229 D70 3.06014 -0.00017 0.00000 -0.05724 -0.05736 3.00278 D71 -1.11878 -0.00007 0.00000 -0.05438 -0.05448 -1.17327 D72 -0.99909 0.00030 0.00000 -0.06310 -0.06279 -1.06188 D73 0.94941 0.00005 0.00000 -0.06067 -0.06079 0.88861 D74 3.05367 0.00014 0.00000 -0.05781 -0.05792 2.99575 D75 -3.13020 0.00043 0.00000 -0.04563 -0.04532 3.10767 D76 -1.18170 0.00017 0.00000 -0.04320 -0.04333 -1.22503 D77 0.92257 0.00026 0.00000 -0.04034 -0.04045 0.88211 D78 2.01114 0.00006 0.00000 -0.04467 -0.04476 1.96638 D79 -0.30592 -0.00001 0.00000 0.02879 0.02879 -0.27713 D80 -0.10464 0.00016 0.00000 -0.06838 -0.06821 -0.17285 D81 -2.42170 0.00010 0.00000 0.00507 0.00534 -2.41636 D82 -2.21727 0.00030 0.00000 -0.03751 -0.03771 -2.25498 D83 1.74885 0.00023 0.00000 0.03595 0.03584 1.78469 D84 1.93458 -0.00015 0.00000 -0.01196 -0.01238 1.92220 D85 -1.22620 -0.00007 0.00000 -0.00897 -0.00934 -1.23555 D86 -0.01842 0.00024 0.00000 -0.01053 -0.01034 -0.02875 D87 3.10398 0.00032 0.00000 -0.00754 -0.00730 3.09669 D88 -2.70958 -0.00001 0.00000 0.00110 0.00093 -2.70865 D89 0.41282 0.00007 0.00000 0.00409 0.00397 0.41679 D90 -0.00466 -0.00004 0.00000 0.06769 0.06776 0.06310 D91 -1.86829 0.00013 0.00000 0.05936 0.05928 -1.80901 D92 1.76667 -0.00032 0.00000 0.06957 0.06919 1.83585 D93 1.86332 -0.00014 0.00000 0.04085 0.04094 1.90426 D94 -0.00031 0.00003 0.00000 0.03253 0.03246 0.03215 D95 -2.64854 -0.00042 0.00000 0.04273 0.04237 -2.60617 D96 -1.76804 0.00016 0.00000 0.04414 0.04469 -1.72335 D97 2.65151 0.00033 0.00000 0.03581 0.03621 2.68772 D98 0.00328 -0.00012 0.00000 0.04602 0.04612 0.04940 D99 -1.76076 -0.00027 0.00000 0.01615 0.01509 -1.74567 D100 1.92625 -0.00033 0.00000 0.02220 0.02086 1.94711 D101 0.03021 -0.00040 0.00000 -0.01724 -0.01753 0.01268 D102 -3.09618 -0.00047 0.00000 -0.01965 -0.01997 -3.11616 D103 -0.03045 0.00043 0.00000 0.03768 0.03792 0.00747 D104 3.10118 0.00044 0.00000 0.03632 0.03677 3.13795 D105 -1.94220 0.00020 0.00000 -0.03642 -0.03566 -1.97786 D106 0.01894 -0.00029 0.00000 -0.04444 -0.04453 -0.02559 D107 2.70216 0.00019 0.00000 -0.05619 -0.05574 2.64642 D108 1.21198 0.00019 0.00000 -0.03469 -0.03419 1.17780 D109 -3.11007 -0.00030 0.00000 -0.04271 -0.04306 3.13006 D110 -0.42685 0.00018 0.00000 -0.05446 -0.05426 -0.48112 D111 -1.93963 0.00052 0.00000 0.00811 0.00918 -1.93045 D112 -1.26432 0.00020 0.00000 0.04682 0.04657 -1.21776 D113 1.75465 0.00006 0.00000 0.01957 0.02026 1.77491 D114 2.42996 -0.00025 0.00000 0.05828 0.05765 2.48760 D115 0.41400 -0.00003 0.00000 -0.03574 -0.03634 0.37766 D116 -0.34403 0.00006 0.00000 -0.08031 -0.07954 -0.42357 Item Value Threshold Converged? Maximum Force 0.003848 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.196209 0.001800 NO RMS Displacement 0.039433 0.001200 NO Predicted change in Energy=-1.841731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359080 -0.624767 0.526345 2 6 0 1.340992 -1.354194 -0.136739 3 6 0 2.732380 -0.826117 -0.204423 4 6 0 2.793455 0.692989 -0.303906 5 6 0 1.457879 1.354838 -0.242642 6 6 0 0.419272 0.770253 0.477385 7 6 0 0.817075 -0.751385 -2.140882 8 6 0 -0.605207 -1.187756 -2.148074 9 8 0 -1.437587 -0.049088 -2.152773 10 6 0 -0.614348 1.093478 -2.165894 11 6 0 0.812121 0.660309 -2.180265 12 1 0 -0.529808 -1.124838 0.940621 13 1 0 1.216908 -2.441847 -0.265449 14 1 0 3.265319 -1.156527 0.731150 15 1 0 3.284856 -1.291356 -1.063241 16 1 0 3.407305 1.090597 0.552344 17 1 0 3.326069 0.991520 -1.244225 18 1 0 1.433778 2.436547 -0.451859 19 1 0 -0.412296 1.379676 0.862711 20 1 0 1.611884 -1.394479 -2.528127 21 8 0 -1.173191 -2.267765 -2.164615 22 8 0 -1.186634 2.171300 -2.175425 23 1 0 1.576887 1.292133 -2.639094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391364 0.000000 3 C 2.491408 1.489767 0.000000 4 C 2.889979 2.515661 1.523585 0.000000 5 C 2.391137 2.713619 2.526337 1.491832 0.000000 6 C 1.397176 2.395827 2.892010 2.500626 1.392438 7 C 2.709223 2.157418 2.724674 3.060519 2.906908 8 C 2.898158 2.803723 3.879182 4.299891 3.788374 9 O 3.276750 3.672628 4.667812 4.676613 3.742102 10 C 3.338873 3.732549 4.328141 3.903910 2.839248 11 C 3.030248 2.917863 3.130624 2.729007 2.157256 12 H 1.100825 2.170991 3.470191 3.987157 3.391136 13 H 2.159765 1.102249 2.216069 3.509156 3.804393 14 H 2.961577 2.120221 1.126273 2.171337 3.243773 15 H 3.395776 2.154289 1.122162 2.180755 3.318671 16 H 3.497832 3.274368 2.168413 1.126085 2.121813 17 H 3.814489 3.266409 2.176571 1.121159 2.150652 18 H 3.388732 3.804947 3.520308 2.215989 1.102019 19 H 2.173927 3.398082 3.986638 3.479852 2.172550 20 H 3.389952 2.407019 2.641619 3.271207 3.578533 21 O 3.505504 3.356786 4.601542 5.287966 4.872346 22 O 4.184110 4.793145 5.313005 4.639946 3.375752 23 H 3.895840 3.649722 3.427794 2.700392 2.400224 6 7 8 9 10 6 C 0.000000 7 C 3.054333 0.000000 8 C 3.431675 1.487737 0.000000 9 O 3.322195 2.361539 1.410476 0.000000 10 C 2.856531 2.335191 2.281322 1.408315 0.000000 11 C 2.688778 1.412252 2.329206 2.359065 1.490858 12 H 2.169495 3.383669 3.090255 3.398586 3.818181 13 H 3.391992 2.556321 2.904674 4.041489 4.411770 14 H 3.446282 3.795603 4.824094 5.626789 5.339214 15 H 3.851666 2.746420 4.039826 5.003177 4.701816 16 H 3.006091 4.166012 5.346345 5.664761 4.854124 17 H 3.385612 3.183828 4.584880 4.959913 4.048056 18 H 2.160846 3.660059 4.491122 4.161277 2.989410 19 H 1.100626 3.882569 3.961533 3.490807 3.048800 20 H 3.891207 1.093275 2.258909 3.354138 3.358162 21 O 4.329626 2.502226 1.220368 2.234406 3.407383 22 O 3.402833 3.543745 3.409114 2.234639 1.220369 23 H 3.365245 2.236402 3.339534 3.335031 2.250532 11 12 13 14 15 11 C 0.000000 12 H 3.837637 0.000000 13 H 3.667935 2.498026 0.000000 14 H 4.218461 3.801035 2.615577 0.000000 15 H 3.342328 4.312175 2.497301 1.799556 0.000000 16 H 3.793057 4.534289 4.236129 2.258694 2.880766 17 H 2.702925 4.911243 4.146634 2.918887 2.290410 18 H 2.555165 4.298620 4.886769 4.202883 4.206845 19 H 3.358034 2.508480 4.304776 4.469282 4.951024 20 H 2.232214 4.085555 2.524421 3.662425 2.226064 21 O 3.537701 3.370863 3.057731 5.414858 4.694740 22 O 2.505621 4.583196 5.541313 6.272359 5.763780 23 H 1.092974 4.805650 4.439188 4.495029 3.474894 16 17 18 19 20 16 H 0.000000 17 H 1.801131 0.000000 18 H 2.591295 2.509325 0.000000 19 H 3.843078 4.308737 2.500611 0.000000 20 H 4.346084 3.206217 4.361120 4.826077 0.000000 21 O 6.296143 5.631465 5.644500 4.800780 2.941328 22 O 5.450955 4.756416 3.147633 3.233657 4.546523 23 H 3.684607 2.257359 2.472683 4.028294 2.689130 21 22 23 21 O 0.000000 22 O 4.439098 0.000000 23 H 4.523376 2.936829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814899 -0.612907 -1.464755 2 6 0 -1.262094 -1.345106 -0.369402 3 6 0 -2.393989 -0.828857 0.450175 4 6 0 -2.409119 0.690472 0.562965 5 6 0 -1.335013 1.363615 -0.223634 6 6 0 -0.855513 0.781903 -1.394349 7 6 0 0.269085 -0.719807 1.015858 8 6 0 1.466791 -1.143415 0.241637 9 8 0 2.150806 0.002616 -0.214628 10 6 0 1.456068 1.137878 0.245666 11 6 0 0.277438 0.692170 1.042431 12 1 0 -0.293590 -1.108718 -2.297956 13 1 0 -1.074297 -2.430420 -0.327238 14 1 0 -3.349108 -1.172329 -0.037949 15 1 0 -2.378118 -1.291320 1.472488 16 1 0 -3.397253 1.074947 0.183707 17 1 0 -2.341308 0.992622 1.640511 18 1 0 -1.213302 2.447318 -0.064826 19 1 0 -0.379884 1.395247 -2.174711 20 1 0 -0.174360 -1.366474 1.777716 21 8 0 1.963775 -2.218133 -0.053805 22 8 0 1.926169 2.220795 -0.063521 23 1 0 -0.117316 1.321226 1.844335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586739 0.8615307 0.6525951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9012176099 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013921 0.001492 -0.000183 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512938139566E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003251518 0.002304938 0.002275644 2 6 0.001085058 -0.001603124 -0.001919658 3 6 -0.000074549 0.000659688 0.000158032 4 6 -0.000291537 0.000460722 0.000861260 5 6 0.000813021 -0.000181157 -0.002521090 6 6 -0.000191085 -0.002241122 0.001571241 7 6 -0.000318959 0.003454970 0.000314145 8 6 -0.000269879 0.000585545 -0.000529447 9 8 0.000328394 -0.000672059 0.000548307 10 6 0.001386460 -0.001681208 -0.001639067 11 6 0.000423390 -0.000952827 0.001824575 12 1 -0.000006237 -0.000162480 0.000039605 13 1 0.000734560 -0.000325533 -0.000310144 14 1 -0.000042676 0.000078734 0.000010081 15 1 -0.000192462 0.000193770 -0.000169319 16 1 -0.000002715 0.000135210 -0.000078370 17 1 0.000322763 0.000410347 -0.000665758 18 1 0.000893782 0.000309432 -0.000022205 19 1 -0.000091413 -0.000171766 -0.000231223 20 1 -0.001172481 -0.000431394 -0.000299960 21 8 -0.000215500 -0.000540867 0.000370565 22 8 -0.000054934 0.000311314 0.000003650 23 1 0.000188519 0.000058867 0.000409135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454970 RMS 0.001043715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927147 RMS 0.000413766 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 32 36 37 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 --- -0.03814 0.00077 0.00120 0.00604 0.00682 Eigenvalues --- 0.00784 0.00965 0.01140 0.01435 0.01595 Eigenvalues --- 0.01877 0.01948 0.02113 0.02293 0.02396 Eigenvalues --- 0.02584 0.02807 0.03031 0.03273 0.03324 Eigenvalues --- 0.03379 0.03544 0.03686 0.03835 0.03919 Eigenvalues --- 0.04266 0.04359 0.05144 0.05704 0.06747 Eigenvalues --- 0.07249 0.07960 0.09533 0.09900 0.10031 Eigenvalues --- 0.10983 0.13684 0.13893 0.15602 0.20255 Eigenvalues --- 0.24722 0.25876 0.26521 0.28444 0.29144 Eigenvalues --- 0.31256 0.31643 0.32278 0.32699 0.33215 Eigenvalues --- 0.34184 0.35484 0.35734 0.36112 0.36471 Eigenvalues --- 0.37486 0.39154 0.41887 0.48254 0.52401 Eigenvalues --- 0.64002 1.16282 1.173101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 R7 1 0.47299 0.39834 0.19956 0.16321 0.16073 A57 D88 D96 D5 A39 1 0.15976 -0.15503 0.15416 -0.15054 -0.13558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05408 -0.08617 -0.00078 -0.03814 2 R2 -0.03041 0.07024 0.00022 0.00077 3 R3 -0.00350 0.00229 -0.00038 0.00120 4 R4 0.01785 -0.01603 0.00012 0.00604 5 R5 -0.35454 0.47299 0.00066 0.00682 6 R6 0.00774 -0.00736 0.00017 0.00784 7 R7 -0.04371 0.16073 -0.00007 0.00965 8 R8 -0.01229 0.00048 -0.00017 0.01140 9 R9 -0.00341 0.00294 -0.00012 0.01435 10 R10 -0.00143 -0.00086 -0.00049 0.01595 11 R11 0.00244 -0.02629 0.00021 0.01877 12 R12 -0.00332 0.00393 0.00014 0.01948 13 R13 -0.01244 0.01488 -0.00026 0.02113 14 R14 0.04986 -0.09104 -0.00043 0.02293 15 R15 -0.35834 0.39834 0.00032 0.02396 16 R16 0.00787 -0.00737 -0.00042 0.02584 17 R17 -0.03532 0.19956 -0.00013 0.02807 18 R18 -0.00340 0.00482 -0.00041 0.03031 19 R19 0.01512 0.00459 0.00005 0.03273 20 R20 0.09544 -0.07860 0.00018 0.03324 21 R21 0.01311 -0.02170 0.00008 0.03379 22 R22 -0.01494 -0.00690 -0.00092 0.03544 23 R23 -0.00030 -0.00177 -0.00009 0.03686 24 R24 -0.01447 0.00063 -0.00001 0.03835 25 R25 0.01272 0.01369 0.00041 0.03919 26 R26 -0.00030 -0.00200 -0.00025 0.04266 27 R27 0.02045 -0.05088 0.00029 0.04359 28 R28 0.17481 0.08267 -0.00008 0.05144 29 A1 -0.01516 0.01280 0.00018 0.05704 30 A2 -0.00494 0.01853 0.00022 0.06747 31 A3 0.02698 -0.03432 0.00034 0.07249 32 A4 -0.03509 0.02756 0.00000 0.07960 33 A5 0.02886 -0.06530 0.00067 0.09533 34 A6 -0.01649 0.03517 0.00013 0.09900 35 A7 0.03777 -0.08974 0.00050 0.10031 36 A8 0.06566 -0.04532 -0.00070 0.10983 37 A9 -0.00758 -0.00329 -0.00160 0.13684 38 A10 0.06518 -0.02581 -0.00052 0.13893 39 A11 0.05491 -0.03895 -0.00039 0.15602 40 A12 0.04268 -0.03409 0.00043 0.20255 41 A13 -0.01362 0.02373 -0.00114 0.24722 42 A14 0.00782 -0.01001 0.00055 0.25876 43 A15 -0.00538 -0.00553 -0.00133 0.26521 44 A16 0.00316 -0.02198 0.00006 0.28444 45 A17 0.00340 0.00969 0.00062 0.29144 46 A18 0.00607 0.00191 -0.00031 0.31256 47 A19 -0.00577 0.00777 0.00050 0.31643 48 A20 0.00426 -0.00393 -0.00005 0.32278 49 A21 0.01069 0.00512 -0.00025 0.32699 50 A22 0.00334 -0.00816 -0.00037 0.33215 51 A23 -0.01765 0.00994 -0.00045 0.34184 52 A24 0.00599 -0.01263 0.00116 0.35484 53 A25 -0.03290 0.02978 -0.00083 0.35734 54 A26 0.06688 -0.02870 -0.00043 0.36112 55 A27 -0.01140 -0.01138 0.00033 0.36471 56 A28 0.05124 -0.01072 -0.00037 0.37486 57 A29 0.03412 -0.04315 0.00077 0.39154 58 A30 -0.01375 0.02596 0.00083 0.41887 59 A31 0.04655 -0.07994 0.00367 0.48254 60 A32 0.05286 -0.04534 -0.00198 0.52401 61 A33 0.05127 -0.03000 -0.00097 0.64002 62 A34 -0.01679 0.02080 -0.00020 1.16282 63 A35 0.02662 -0.03589 0.00041 1.17310 64 A36 -0.00325 0.01148 0.000001000.00000 65 A37 -0.00393 -0.02851 0.000001000.00000 66 A38 0.00728 -0.01368 0.000001000.00000 67 A39 0.14384 -0.13558 0.000001000.00000 68 A40 -0.02365 0.02082 0.000001000.00000 69 A41 0.01168 0.01650 0.000001000.00000 70 A42 -0.06531 0.05496 0.000001000.00000 71 A43 0.02018 -0.00536 0.000001000.00000 72 A44 -0.01309 0.00560 0.000001000.00000 73 A45 -0.00719 0.00018 0.000001000.00000 74 A46 0.00505 -0.01427 0.000001000.00000 75 A47 0.01919 0.00314 0.000001000.00000 76 A48 -0.00695 -0.00062 0.000001000.00000 77 A49 -0.01238 -0.00257 0.000001000.00000 78 A50 0.01014 -0.01691 0.000001000.00000 79 A51 -0.01690 -0.00057 0.000001000.00000 80 A52 0.14803 -0.07154 0.000001000.00000 81 A53 -0.02065 -0.00320 0.000001000.00000 82 A54 -0.06653 0.04275 0.000001000.00000 83 A55 0.01014 0.00876 0.000001000.00000 84 A56 -0.03050 0.02513 0.000001000.00000 85 A57 -0.15285 0.15976 0.000001000.00000 86 A58 -0.15848 0.10731 0.000001000.00000 87 A59 -0.02179 -0.03437 0.000001000.00000 88 A60 -0.10436 0.05460 0.000001000.00000 89 D1 0.11094 -0.12713 0.000001000.00000 90 D2 0.02455 -0.04104 0.000001000.00000 91 D3 -0.05358 0.03566 0.000001000.00000 92 D4 0.02091 -0.04944 0.000001000.00000 93 D5 0.15969 -0.15054 0.000001000.00000 94 D6 0.07331 -0.06445 0.000001000.00000 95 D7 -0.00483 0.01226 0.000001000.00000 96 D8 0.06967 -0.07284 0.000001000.00000 97 D9 -0.00360 0.00711 0.000001000.00000 98 D10 0.04157 -0.01669 0.000001000.00000 99 D11 -0.04888 0.02512 0.000001000.00000 100 D12 -0.00371 0.00131 0.000001000.00000 101 D13 -0.09748 0.12019 0.000001000.00000 102 D14 -0.09661 0.10052 0.000001000.00000 103 D15 -0.08784 0.09428 0.000001000.00000 104 D16 -0.03155 0.02235 0.000001000.00000 105 D17 -0.03068 0.00268 0.000001000.00000 106 D18 -0.02190 -0.00357 0.000001000.00000 107 D19 0.06426 -0.04660 0.000001000.00000 108 D20 0.06513 -0.06627 0.000001000.00000 109 D21 0.07391 -0.07252 0.000001000.00000 110 D22 -0.02229 0.00580 0.000001000.00000 111 D23 -0.02142 -0.01387 0.000001000.00000 112 D24 -0.01264 -0.02012 0.000001000.00000 113 D25 0.04239 0.00876 0.000001000.00000 114 D26 0.01714 0.01594 0.000001000.00000 115 D27 0.00543 0.01832 0.000001000.00000 116 D28 0.06026 0.00094 0.000001000.00000 117 D29 0.03502 0.00812 0.000001000.00000 118 D30 0.02331 0.01050 0.000001000.00000 119 D31 0.04510 0.02032 0.000001000.00000 120 D32 0.01986 0.02750 0.000001000.00000 121 D33 0.00814 0.02987 0.000001000.00000 122 D34 0.00725 0.02021 0.000001000.00000 123 D35 -0.00394 0.02494 0.000001000.00000 124 D36 0.02783 0.01489 0.000001000.00000 125 D37 -0.01477 -0.00743 0.000001000.00000 126 D38 -0.01125 -0.01554 0.000001000.00000 127 D39 0.00438 -0.03010 0.000001000.00000 128 D40 -0.01808 0.00514 0.000001000.00000 129 D41 -0.01456 -0.00297 0.000001000.00000 130 D42 0.00107 -0.01753 0.000001000.00000 131 D43 -0.02917 0.01007 0.000001000.00000 132 D44 -0.02565 0.00196 0.000001000.00000 133 D45 -0.01002 -0.01260 0.000001000.00000 134 D46 0.12192 -0.10346 0.000001000.00000 135 D47 0.04770 -0.04120 0.000001000.00000 136 D48 -0.04542 0.02759 0.000001000.00000 137 D49 0.04302 -0.00985 0.000001000.00000 138 D50 0.11783 -0.09766 0.000001000.00000 139 D51 0.04361 -0.03541 0.000001000.00000 140 D52 -0.04952 0.03339 0.000001000.00000 141 D53 0.03892 -0.00406 0.000001000.00000 142 D54 0.11811 -0.08336 0.000001000.00000 143 D55 0.04389 -0.02111 0.000001000.00000 144 D56 -0.04923 0.04769 0.000001000.00000 145 D57 0.03921 0.01024 0.000001000.00000 146 D58 -0.02571 -0.00775 0.000001000.00000 147 D59 -0.01340 -0.02838 0.000001000.00000 148 D60 -0.01164 -0.01685 0.000001000.00000 149 D61 -0.11576 0.10694 0.000001000.00000 150 D62 -0.16395 0.13540 0.000001000.00000 151 D63 -0.02321 0.05313 0.000001000.00000 152 D64 -0.07140 0.08159 0.000001000.00000 153 D65 0.05631 -0.02012 0.000001000.00000 154 D66 0.00812 0.00834 0.000001000.00000 155 D67 -0.03465 0.05515 0.000001000.00000 156 D68 -0.08284 0.08361 0.000001000.00000 157 D69 -0.00047 0.01155 0.000001000.00000 158 D70 -0.02670 0.00231 0.000001000.00000 159 D71 0.01278 -0.00361 0.000001000.00000 160 D72 0.01544 -0.00646 0.000001000.00000 161 D73 -0.01079 -0.01570 0.000001000.00000 162 D74 0.02869 -0.02161 0.000001000.00000 163 D75 0.01077 -0.01390 0.000001000.00000 164 D76 -0.01546 -0.02313 0.000001000.00000 165 D77 0.02402 -0.02905 0.000001000.00000 166 D78 0.03900 -0.01222 0.000001000.00000 167 D79 -0.01326 -0.00766 0.000001000.00000 168 D80 0.02949 -0.01748 0.000001000.00000 169 D81 -0.02277 -0.01293 0.000001000.00000 170 D82 0.00477 -0.01545 0.000001000.00000 171 D83 -0.04749 -0.01089 0.000001000.00000 172 D84 -0.00009 0.02064 0.000001000.00000 173 D85 -0.00861 0.05587 0.000001000.00000 174 D86 0.00039 0.04052 0.000001000.00000 175 D87 -0.00813 0.07575 0.000001000.00000 176 D88 0.17097 -0.15503 0.000001000.00000 177 D89 0.16245 -0.11980 0.000001000.00000 178 D90 -0.01633 -0.00917 0.000001000.00000 179 D91 0.00715 -0.00012 0.000001000.00000 180 D92 0.15629 -0.09732 0.000001000.00000 181 D93 -0.02769 -0.03807 0.000001000.00000 182 D94 -0.00421 -0.02902 0.000001000.00000 183 D95 0.14493 -0.12622 0.000001000.00000 184 D96 -0.18043 0.15416 0.000001000.00000 185 D97 -0.15696 0.16321 0.000001000.00000 186 D98 -0.00782 0.06601 0.000001000.00000 187 D99 -0.08530 0.11563 0.000001000.00000 188 D100 0.10122 -0.10575 0.000001000.00000 189 D101 0.00372 -0.03595 0.000001000.00000 190 D102 0.01057 -0.06385 0.000001000.00000 191 D103 -0.00527 0.01715 0.000001000.00000 192 D104 -0.01555 0.01434 0.000001000.00000 193 D105 0.00830 0.02810 0.000001000.00000 194 D106 0.00584 0.00830 0.000001000.00000 195 D107 -0.15912 0.11101 0.000001000.00000 196 D108 0.02118 0.03162 0.000001000.00000 197 D109 0.01872 0.01183 0.000001000.00000 198 D110 -0.14624 0.11454 0.000001000.00000 199 D111 -0.10963 0.06544 0.000001000.00000 200 D112 -0.17782 0.05762 0.000001000.00000 201 D113 0.06939 -0.04230 0.000001000.00000 202 D114 0.00120 -0.05012 0.000001000.00000 203 D115 0.02087 0.00567 0.000001000.00000 204 D116 0.16636 -0.06401 0.000001000.00000 RFO step: Lambda0=1.602139721D-05 Lambda=-3.82873959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02736191 RMS(Int)= 0.00042411 Iteration 2 RMS(Cart)= 0.00051655 RMS(Int)= 0.00014990 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62930 0.00293 0.00000 0.00474 0.00485 2.63415 R2 2.64028 -0.00134 0.00000 -0.00137 -0.00124 2.63904 R3 2.08026 0.00009 0.00000 -0.00042 -0.00042 2.07984 R4 2.81525 0.00044 0.00000 0.00169 0.00169 2.81694 R5 4.07693 0.00004 0.00000 0.00987 0.00965 4.08658 R6 2.08295 0.00027 0.00000 0.00019 0.00019 2.08314 R7 4.54861 -0.00008 0.00000 -0.01053 -0.01042 4.53818 R8 2.87916 -0.00028 0.00000 -0.00082 -0.00091 2.87824 R9 2.12835 -0.00003 0.00000 -0.00026 -0.00026 2.12809 R10 2.12058 -0.00005 0.00000 0.00028 0.00028 2.12086 R11 2.81915 -0.00069 0.00000 -0.00325 -0.00338 2.81578 R12 2.12799 -0.00001 0.00000 0.00007 0.00007 2.12806 R13 2.11868 0.00052 0.00000 0.00219 0.00221 2.12089 R14 2.63133 0.00225 0.00000 0.00153 0.00155 2.63287 R15 4.07662 -0.00008 0.00000 0.00690 0.00671 4.08333 R16 2.08251 0.00029 0.00000 0.00073 0.00073 2.08325 R17 4.53577 -0.00031 0.00000 -0.00898 -0.00904 4.52672 R18 2.07988 -0.00011 0.00000 0.00004 0.00004 2.07992 R19 2.81141 0.00000 0.00000 0.00229 0.00227 2.81369 R20 2.66877 -0.00168 0.00000 -0.00454 -0.00468 2.66409 R21 2.06599 -0.00046 0.00000 -0.00179 -0.00160 2.06439 R22 2.66541 -0.00112 0.00000 -0.00369 -0.00360 2.66181 R23 2.30616 0.00057 0.00000 0.00042 0.00042 2.30658 R24 2.66133 0.00010 0.00000 0.00093 0.00100 2.66233 R25 2.81731 -0.00125 0.00000 -0.00205 -0.00209 2.81522 R26 2.30616 0.00030 0.00000 0.00030 0.00030 2.30646 R27 2.06542 0.00029 0.00000 -0.00172 -0.00151 2.06391 R28 4.26579 -0.00044 0.00000 -0.04092 -0.04077 4.22502 A1 2.06728 -0.00112 0.00000 -0.00398 -0.00408 2.06320 A2 2.10720 0.00041 0.00000 -0.00034 -0.00029 2.10691 A3 2.09618 0.00069 0.00000 0.00429 0.00432 2.10049 A4 2.08856 -0.00006 0.00000 0.00305 0.00308 2.09163 A5 1.69597 0.00026 0.00000 -0.00383 -0.00369 1.69228 A6 2.08692 0.00011 0.00000 0.00776 0.00770 2.09462 A7 2.16720 0.00015 0.00000 -0.00383 -0.00423 2.16297 A8 1.65646 -0.00027 0.00000 -0.00366 -0.00391 1.65255 A9 2.03712 -0.00008 0.00000 -0.00742 -0.00738 2.02974 A10 1.42598 -0.00008 0.00000 0.01353 0.01354 1.43952 A11 1.71116 0.00006 0.00000 -0.00122 -0.00122 1.70994 A12 1.45065 -0.00005 0.00000 -0.02113 -0.02088 1.42977 A13 1.97559 0.00050 0.00000 0.00607 0.00572 1.98131 A14 1.87571 -0.00022 0.00000 -0.00050 -0.00037 1.87534 A15 1.92584 -0.00008 0.00000 -0.00441 -0.00433 1.92151 A16 1.90474 0.00003 0.00000 -0.00119 -0.00104 1.90370 A17 1.92161 -0.00042 0.00000 -0.00232 -0.00226 1.91936 A18 1.85579 0.00018 0.00000 0.00223 0.00217 1.85795 A19 1.98644 -0.00035 0.00000 -0.00380 -0.00398 1.98246 A20 1.90102 0.00032 0.00000 0.00218 0.00231 1.90333 A21 1.91696 -0.00005 0.00000 0.00070 0.00067 1.91764 A22 1.87565 0.00007 0.00000 0.00039 0.00041 1.87606 A23 1.91943 0.00018 0.00000 0.00275 0.00275 1.92218 A24 1.85954 -0.00014 0.00000 -0.00215 -0.00209 1.85745 A25 2.09757 0.00012 0.00000 -0.00249 -0.00241 2.09516 A26 1.65918 0.00010 0.00000 -0.00347 -0.00372 1.65546 A27 2.03449 -0.00036 0.00000 -0.00562 -0.00555 2.02894 A28 1.47366 0.00001 0.00000 -0.01791 -0.01804 1.45562 A29 1.67701 -0.00002 0.00000 0.00956 0.00965 1.68666 A30 2.08742 0.00016 0.00000 0.00456 0.00440 2.09182 A31 2.14397 0.00007 0.00000 0.01287 0.01267 2.15664 A32 1.71020 0.00015 0.00000 0.00297 0.00297 1.71317 A33 1.40725 -0.00001 0.00000 0.01258 0.01264 1.41988 A34 2.05945 0.00064 0.00000 0.00406 0.00386 2.06331 A35 2.10370 -0.00047 0.00000 -0.00294 -0.00287 2.10083 A36 2.10845 -0.00021 0.00000 -0.00155 -0.00144 2.10701 A37 1.72612 -0.00029 0.00000 0.01194 0.01212 1.73824 A38 1.88185 0.00018 0.00000 -0.00271 -0.00312 1.87873 A39 1.55893 0.00005 0.00000 -0.01000 -0.00988 1.54906 A40 1.86472 0.00069 0.00000 0.00361 0.00354 1.86826 A41 2.11855 -0.00045 0.00000 -0.01238 -0.01239 2.10616 A42 2.19034 -0.00025 0.00000 0.00926 0.00941 2.19976 A43 1.90435 -0.00037 0.00000 -0.00141 -0.00154 1.90281 A44 2.35264 0.00012 0.00000 -0.00049 -0.00044 2.35219 A45 2.02610 0.00025 0.00000 0.00203 0.00207 2.02817 A46 1.88601 -0.00041 0.00000 -0.00150 -0.00154 1.88447 A47 1.90041 0.00057 0.00000 0.00341 0.00326 1.90367 A48 2.02916 -0.00017 0.00000 -0.00147 -0.00140 2.02776 A49 2.35354 -0.00039 0.00000 -0.00195 -0.00188 2.35166 A50 1.87101 0.00026 0.00000 0.00514 0.00474 1.87576 A51 1.75607 0.00041 0.00000 -0.00177 -0.00153 1.75453 A52 1.55229 -0.00020 0.00000 -0.00774 -0.00773 1.54456 A53 1.86871 -0.00046 0.00000 -0.00306 -0.00317 1.86554 A54 2.19827 0.00021 0.00000 0.00633 0.00658 2.20485 A55 2.10085 0.00006 0.00000 -0.00077 -0.00084 2.10000 A56 1.75748 -0.00026 0.00000 -0.01009 -0.01050 1.74698 A57 1.11122 0.00006 0.00000 0.00933 0.00918 1.12040 A58 1.11661 0.00009 0.00000 0.00723 0.00717 1.12378 A59 0.95813 0.00009 0.00000 0.00614 0.00612 0.96425 A60 1.77808 0.00023 0.00000 0.03610 0.03582 1.81390 D1 0.59782 0.00005 0.00000 -0.00824 -0.00821 0.58961 D2 -1.14474 0.00022 0.00000 -0.00235 -0.00209 -1.14683 D3 -2.95124 -0.00004 0.00000 -0.00062 -0.00040 -2.95164 D4 -1.16001 0.00010 0.00000 -0.02692 -0.02666 -1.18667 D5 -2.71301 -0.00004 0.00000 -0.00803 -0.00815 -2.72116 D6 1.82762 0.00013 0.00000 -0.00214 -0.00203 1.82559 D7 0.02113 -0.00013 0.00000 -0.00041 -0.00034 0.02078 D8 1.81235 0.00001 0.00000 -0.02671 -0.02660 1.78575 D9 0.00729 -0.00003 0.00000 -0.00579 -0.00579 0.00149 D10 2.98719 -0.00025 0.00000 -0.00885 -0.00900 2.97819 D11 -2.96618 0.00009 0.00000 -0.00554 -0.00539 -2.97157 D12 0.01372 -0.00013 0.00000 -0.00861 -0.00860 0.00512 D13 -0.60215 -0.00033 0.00000 0.03005 0.03005 -0.57211 D14 1.50230 -0.00013 0.00000 0.03197 0.03204 1.53434 D15 -2.76445 -0.00009 0.00000 0.03202 0.03213 -2.73231 D16 1.16299 -0.00020 0.00000 0.02400 0.02399 1.18698 D17 -3.01574 0.00000 0.00000 0.02592 0.02599 -2.98976 D18 -0.99931 0.00005 0.00000 0.02597 0.02608 -0.97322 D19 2.93558 -0.00029 0.00000 0.01926 0.01918 2.95476 D20 -1.24315 -0.00009 0.00000 0.02118 0.02118 -1.22198 D21 0.77328 -0.00005 0.00000 0.02123 0.02127 0.79456 D22 1.57535 -0.00021 0.00000 0.03424 0.03391 1.60926 D23 -2.60338 -0.00001 0.00000 0.03616 0.03590 -2.56748 D24 -0.58694 0.00003 0.00000 0.03621 0.03600 -0.55095 D25 -0.98992 -0.00026 0.00000 0.03145 0.03150 -0.95842 D26 0.94739 0.00043 0.00000 0.03942 0.03935 0.98674 D27 -3.11377 0.00022 0.00000 0.04481 0.04491 -3.06886 D28 -3.09762 -0.00019 0.00000 0.02972 0.02975 -3.06787 D29 -1.16032 0.00049 0.00000 0.03769 0.03760 -1.12271 D30 1.06171 0.00028 0.00000 0.04307 0.04316 1.10487 D31 1.12788 -0.00006 0.00000 0.03828 0.03830 1.16618 D32 3.06518 0.00062 0.00000 0.04625 0.04616 3.11134 D33 -0.99598 0.00041 0.00000 0.05164 0.05171 -0.94427 D34 0.03337 0.00026 0.00000 0.05367 0.05368 0.08704 D35 -2.06743 0.00036 0.00000 0.04130 0.04138 -2.02605 D36 2.14969 0.00041 0.00000 0.04701 0.04727 2.19696 D37 0.05243 -0.00010 0.00000 -0.03868 -0.03866 0.01377 D38 2.14464 -0.00001 0.00000 -0.03912 -0.03909 2.10556 D39 -2.10810 -0.00003 0.00000 -0.04006 -0.03990 -2.14799 D40 -2.03546 -0.00017 0.00000 -0.04113 -0.04116 -2.07661 D41 0.05675 -0.00008 0.00000 -0.04157 -0.04158 0.01517 D42 2.08720 -0.00010 0.00000 -0.04251 -0.04239 2.04481 D43 2.21704 -0.00016 0.00000 -0.04181 -0.04189 2.17515 D44 -1.97394 -0.00007 0.00000 -0.04224 -0.04231 -2.01625 D45 0.05651 -0.00009 0.00000 -0.04319 -0.04312 0.01338 D46 0.52266 0.00031 0.00000 0.02863 0.02861 0.55127 D47 -1.22369 0.00026 0.00000 0.02000 0.02001 -1.20368 D48 -2.99613 0.00011 0.00000 0.01955 0.01966 -2.97647 D49 -1.65909 0.00018 0.00000 0.02549 0.02565 -1.63344 D50 -1.58383 0.00008 0.00000 0.02799 0.02790 -1.55593 D51 2.95300 0.00003 0.00000 0.01937 0.01930 2.97230 D52 1.18056 -0.00012 0.00000 0.01892 0.01895 1.19951 D53 2.51761 -0.00005 0.00000 0.02486 0.02494 2.54255 D54 2.68186 0.00012 0.00000 0.02889 0.02871 2.71056 D55 0.93550 0.00006 0.00000 0.02027 0.02011 0.95562 D56 -0.83693 -0.00009 0.00000 0.01982 0.01976 -0.81718 D57 0.50011 -0.00001 0.00000 0.02576 0.02575 0.52586 D58 1.65647 -0.00034 0.00000 -0.03323 -0.03354 1.62293 D59 -0.54268 0.00002 0.00000 -0.03082 -0.03089 -0.57357 D60 -2.57033 -0.00007 0.00000 -0.03149 -0.03162 -2.60195 D61 -0.57876 -0.00039 0.00000 -0.00614 -0.00613 -0.58490 D62 2.72498 -0.00014 0.00000 -0.00293 -0.00278 2.72220 D63 1.15748 -0.00027 0.00000 -0.00492 -0.00515 1.15233 D64 -1.82196 -0.00002 0.00000 -0.00171 -0.00180 -1.82376 D65 2.95141 -0.00007 0.00000 0.00545 0.00534 2.95675 D66 -0.02804 0.00018 0.00000 0.00866 0.00869 -0.01934 D67 1.23631 -0.00023 0.00000 -0.02366 -0.02403 1.21228 D68 -1.74313 0.00002 0.00000 -0.02045 -0.02068 -1.76380 D69 1.05229 0.00029 0.00000 0.03961 0.03970 1.09199 D70 3.00278 0.00003 0.00000 0.03721 0.03714 3.03991 D71 -1.17327 0.00009 0.00000 0.03466 0.03457 -1.13869 D72 -1.06188 0.00015 0.00000 0.04116 0.04121 -1.02067 D73 0.88861 -0.00010 0.00000 0.03876 0.03865 0.92726 D74 2.99575 -0.00005 0.00000 0.03621 0.03608 3.03184 D75 3.10767 -0.00004 0.00000 0.03366 0.03376 3.14143 D76 -1.22503 -0.00030 0.00000 0.03126 0.03120 -1.19383 D77 0.88211 -0.00024 0.00000 0.02871 0.02864 0.91075 D78 1.96638 0.00011 0.00000 0.02994 0.02982 1.99621 D79 -0.27713 -0.00005 0.00000 -0.01492 -0.01494 -0.29207 D80 -0.17285 -0.00007 0.00000 0.04177 0.04190 -0.13095 D81 -2.41636 -0.00023 0.00000 -0.00309 -0.00287 -2.41923 D82 -2.25498 -0.00027 0.00000 0.02592 0.02577 -2.22922 D83 1.78469 -0.00043 0.00000 -0.01894 -0.01900 1.76569 D84 1.92220 0.00037 0.00000 0.02439 0.02419 1.94638 D85 -1.23555 0.00041 0.00000 0.03511 0.03493 -1.20062 D86 -0.02875 0.00009 0.00000 0.02164 0.02175 -0.00700 D87 3.09669 0.00013 0.00000 0.03237 0.03249 3.12918 D88 -2.70865 0.00015 0.00000 0.01739 0.01734 -2.69131 D89 0.41679 0.00019 0.00000 0.02811 0.02808 0.44487 D90 0.06310 0.00002 0.00000 -0.04428 -0.04425 0.01885 D91 -1.80901 -0.00036 0.00000 -0.04315 -0.04316 -1.85217 D92 1.83585 0.00006 0.00000 -0.04743 -0.04757 1.78829 D93 1.90426 0.00005 0.00000 -0.03043 -0.03039 1.87388 D94 0.03215 -0.00033 0.00000 -0.02930 -0.02930 0.00285 D95 -2.60617 0.00009 0.00000 -0.03358 -0.03370 -2.63987 D96 -1.72335 -0.00006 0.00000 -0.03340 -0.03320 -1.75655 D97 2.68772 -0.00044 0.00000 -0.03227 -0.03211 2.65561 D98 0.04940 -0.00002 0.00000 -0.03655 -0.03652 0.01288 D99 -1.74567 0.00036 0.00000 -0.00667 -0.00705 -1.75272 D100 1.94711 0.00019 0.00000 -0.00854 -0.00902 1.93809 D101 0.01268 0.00018 0.00000 -0.00423 -0.00432 0.00835 D102 -3.11616 0.00015 0.00000 -0.01268 -0.01280 -3.12896 D103 0.00747 -0.00040 0.00000 -0.01413 -0.01404 -0.00657 D104 3.13795 -0.00016 0.00000 -0.01498 -0.01482 3.12312 D105 -1.97786 0.00016 0.00000 0.02391 0.02422 -1.95364 D106 -0.02559 0.00046 0.00000 0.02783 0.02776 0.00217 D107 2.64642 0.00013 0.00000 0.03433 0.03448 2.68089 D108 1.17780 -0.00014 0.00000 0.02497 0.02519 1.20299 D109 3.13006 0.00016 0.00000 0.02889 0.02874 -3.12438 D110 -0.48112 -0.00017 0.00000 0.03539 0.03545 -0.44566 D111 -1.93045 -0.00023 0.00000 -0.00214 -0.00168 -1.93213 D112 -1.21776 -0.00024 0.00000 -0.02273 -0.02272 -1.24047 D113 1.77491 0.00037 0.00000 -0.00674 -0.00644 1.76847 D114 2.48760 0.00035 0.00000 -0.02733 -0.02748 2.46013 D115 0.37766 -0.00014 0.00000 0.01849 0.01833 0.39598 D116 -0.42357 -0.00010 0.00000 0.04390 0.04415 -0.37943 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.152900 0.001800 NO RMS Displacement 0.027396 0.001200 NO Predicted change in Energy=-2.037319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366157 -0.643661 0.537250 2 6 0 1.355307 -1.361008 -0.133604 3 6 0 2.738637 -0.812621 -0.221595 4 6 0 2.786424 0.708210 -0.289609 5 6 0 1.442713 1.349934 -0.236101 6 6 0 0.411946 0.751136 0.485096 7 6 0 0.800390 -0.762596 -2.136226 8 6 0 -0.630949 -1.172679 -2.130104 9 8 0 -1.439077 -0.019496 -2.164314 10 6 0 -0.590873 1.104733 -2.203109 11 6 0 0.826402 0.646131 -2.183896 12 1 0 -0.512919 -1.155902 0.956970 13 1 0 1.252611 -2.450593 -0.265633 14 1 0 3.297551 -1.157836 0.693078 15 1 0 3.272437 -1.252806 -1.105268 16 1 0 3.382038 1.096708 0.583580 17 1 0 3.332440 1.031736 -1.215251 18 1 0 1.410634 2.432186 -0.443477 19 1 0 -0.428456 1.350162 0.867611 20 1 0 1.570565 -1.433110 -2.524354 21 8 0 -1.218643 -2.242238 -2.107769 22 8 0 -1.141099 2.192897 -2.256336 23 1 0 1.611954 1.264232 -2.624015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393933 0.000000 3 C 2.496609 1.490661 0.000000 4 C 2.892913 2.520733 1.523102 0.000000 5 C 2.394048 2.714287 2.521166 1.490045 0.000000 6 C 1.396522 2.394550 2.891062 2.498031 1.393257 7 C 2.711121 2.162527 2.724906 3.085060 2.913046 8 C 2.896353 2.822533 3.889236 4.313190 3.775036 9 O 3.308610 3.705674 4.675093 4.679630 3.728010 10 C 3.388562 3.761695 4.322994 3.901903 2.839844 11 C 3.046313 2.917540 3.104065 2.726511 2.160806 12 H 1.100604 2.172945 3.475553 3.989303 3.395162 13 H 2.166893 1.102349 2.212049 3.511580 3.805393 14 H 2.980223 2.120611 1.126137 2.170035 3.254644 15 H 3.393433 2.152028 1.122311 2.178782 3.298121 16 H 3.482322 3.265326 2.169749 1.126120 2.120609 17 H 3.831064 3.286980 2.177524 1.122326 2.151989 18 H 3.393169 3.806232 3.513061 2.211010 1.102408 19 H 2.171607 3.396275 3.986788 3.476595 2.172429 20 H 3.383378 2.401503 2.655578 3.325304 3.605244 21 O 3.473206 3.361415 4.611021 5.296358 4.846613 22 O 4.256995 4.834074 5.312782 4.636566 3.386446 23 H 3.896879 3.627657 3.369622 2.671702 2.395438 6 7 8 9 10 6 C 0.000000 7 C 3.051819 0.000000 8 C 3.409980 1.488938 0.000000 9 O 3.322579 2.359703 1.408571 0.000000 10 C 2.890869 2.329593 2.278934 1.408846 0.000000 11 C 2.703020 1.409774 2.331273 2.361321 1.489750 12 H 2.171366 3.383390 3.089375 3.448420 3.886212 13 H 3.394316 2.559874 2.942298 4.093948 4.448886 14 H 3.466143 3.794336 4.837736 5.647668 5.350416 15 H 3.837636 2.722902 4.036476 4.984075 4.657082 16 H 2.991750 4.185602 5.349604 5.660388 4.852806 17 H 3.391048 3.237144 4.626538 4.977267 4.046427 18 H 2.164615 3.666665 4.473011 4.134354 2.977325 19 H 1.100648 3.872576 3.923267 3.477052 3.084791 20 H 3.894883 1.092429 2.251649 3.344529 3.348979 21 O 4.282762 2.503326 1.220589 2.234361 3.406670 22 O 3.464978 3.538184 3.406360 2.234266 1.220525 23 H 3.371922 2.237098 3.348596 3.341867 2.248343 11 12 13 14 15 11 C 0.000000 12 H 3.860847 0.000000 13 H 3.667572 2.507605 0.000000 14 H 4.199744 3.819597 2.602330 0.000000 15 H 3.279098 4.311744 2.493868 1.801026 0.000000 16 H 3.793839 4.514904 4.223619 2.258782 2.895589 17 H 2.714256 4.928599 4.165822 2.904680 2.287975 18 H 2.561323 4.305309 4.888572 4.211944 4.181321 19 H 3.373725 2.509079 4.307664 4.494846 4.936021 20 H 2.234487 4.066616 2.497636 3.661983 2.223215 21 O 3.539870 3.327281 3.089332 5.423714 4.706780 22 O 2.503756 4.683417 5.590594 6.295083 5.716391 23 H 1.092175 4.816179 4.414863 4.439679 3.376281 16 17 18 19 20 16 H 0.000000 17 H 1.800688 0.000000 18 H 2.593219 2.500046 0.000000 19 H 3.829462 4.310922 2.504392 0.000000 20 H 4.397802 3.300518 4.392737 4.821629 0.000000 21 O 6.289529 5.676957 5.615444 4.731027 2.933924 22 O 5.452112 4.737584 3.139277 3.313172 4.535733 23 H 3.667415 2.235786 2.481812 4.045010 2.699499 21 22 23 21 O 0.000000 22 O 4.438300 0.000000 23 H 4.535870 2.928636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842085 -0.678266 -1.444804 2 6 0 -1.295081 -1.353184 -0.312404 3 6 0 -2.399191 -0.773657 0.504395 4 6 0 -2.401856 0.749233 0.529608 5 6 0 -1.312047 1.360877 -0.281836 6 6 0 -0.851817 0.718134 -1.429109 7 6 0 0.274471 -0.702961 1.025594 8 6 0 1.463812 -1.142675 0.245173 9 8 0 2.155720 -0.006023 -0.216734 10 6 0 1.470103 1.136248 0.241517 11 6 0 0.278733 0.706806 1.026099 12 1 0 -0.341567 -1.221763 -2.260539 13 1 0 -1.136179 -2.439911 -0.217799 14 1 0 -3.370556 -1.136139 0.064803 15 1 0 -2.355189 -1.174295 1.551837 16 1 0 -3.381082 1.122016 0.116940 17 1 0 -2.345054 1.113344 1.589708 18 1 0 -1.170973 2.448284 -0.168046 19 1 0 -0.363284 1.287089 -2.234745 20 1 0 -0.152424 -1.344632 1.799817 21 8 0 1.941453 -2.224380 -0.057501 22 8 0 1.957661 2.213890 -0.059576 23 1 0 -0.132612 1.354793 1.803115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576726 0.8580384 0.6510570 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6193037601 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.011970 -0.001291 0.004732 Ang= 1.48 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) = -0.514890154844E-01 A.U. after 14 cycles NFock= 13 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 6 0.000319701 -0.000749251 -0.000323351 2 6 -0.000273345 0.000496987 -0.000248697 3 6 -0.000178150 0.000000087 0.000245618 4 6 0.000368828 -0.000324750 0.000174140 5 6 -0.000456463 0.000284274 -0.000534080 6 6 0.000122769 0.000079301 0.000380037 7 6 0.000034580 0.001020839 0.000452517 8 6 0.000297863 -0.000052008 0.000255710 9 8 -0.000077875 0.000235261 0.000089539 10 6 0.000112842 0.000070294 -0.000453924 11 6 -0.000872610 -0.001024210 0.000670876 12 1 0.000010797 -0.000032302 0.000005499 13 1 -0.000025834 0.000031296 0.000098684 14 1 0.000013850 -0.000018072 -0.000017821 15 1 0.000062229 0.000017455 -0.000006022 16 1 -0.000016118 0.000019007 0.000020511 17 1 -0.000036011 0.000160903 -0.000091891 18 1 0.000079904 0.000023777 -0.000095721 19 1 -0.000042756 -0.000011661 -0.000104587 20 1 0.000021091 -0.000262777 -0.000251306 21 8 0.000003406 -0.000143080 -0.000156750 22 8 -0.000006215 0.000145677 0.000156351 23 1 0.000537516 0.000032953 -0.000265331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024210 RMS 0.000315804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645406 RMS 0.000103891 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 24 25 26 31 32 36 37 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03859 0.00061 0.00266 0.00623 0.00745 Eigenvalues --- 0.00796 0.00982 0.01131 0.01449 0.01580 Eigenvalues --- 0.01876 0.01946 0.02106 0.02299 0.02403 Eigenvalues --- 0.02599 0.02823 0.03023 0.03285 0.03336 Eigenvalues --- 0.03385 0.03550 0.03687 0.03830 0.03911 Eigenvalues --- 0.04279 0.04362 0.05145 0.05710 0.06733 Eigenvalues --- 0.07237 0.07961 0.09532 0.09892 0.10028 Eigenvalues --- 0.10990 0.13706 0.13894 0.15602 0.20282 Eigenvalues --- 0.24817 0.25901 0.26637 0.28487 0.29172 Eigenvalues --- 0.31254 0.31669 0.32279 0.32709 0.33217 Eigenvalues --- 0.34203 0.35489 0.35743 0.36117 0.36488 Eigenvalues --- 0.37482 0.39173 0.41890 0.48271 0.52435 Eigenvalues --- 0.64039 1.16281 1.173151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 R7 1 0.46825 0.40205 0.20554 0.16901 0.16231 D96 A57 D88 D5 D62 1 0.15746 0.15706 -0.15677 -0.15169 0.13679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05266 -0.08511 -0.00028 -0.03859 2 R2 -0.02994 0.07004 0.00014 0.00061 3 R3 -0.00339 0.00225 -0.00011 0.00266 4 R4 0.01827 -0.01691 -0.00005 0.00623 5 R5 -0.35606 0.46825 -0.00007 0.00745 6 R6 0.00769 -0.00721 -0.00004 0.00796 7 R7 -0.04191 0.16231 -0.00011 0.00982 8 R8 -0.01233 0.00085 -0.00013 0.01131 9 R9 -0.00334 0.00295 0.00008 0.01449 10 R10 -0.00150 -0.00102 0.00003 0.01580 11 R11 0.00296 -0.02607 -0.00003 0.01876 12 R12 -0.00334 0.00409 0.00003 0.01946 13 R13 -0.01116 0.01389 0.00012 0.02106 14 R14 0.04977 -0.09143 -0.00006 0.02299 15 R15 -0.36029 0.40205 -0.00002 0.02403 16 R16 0.00768 -0.00762 -0.00010 0.02599 17 R17 -0.03342 0.20554 0.00020 0.02823 18 R18 -0.00341 0.00479 -0.00007 0.03023 19 R19 0.01495 0.00458 0.00006 0.03285 20 R20 0.09727 -0.07837 -0.00022 0.03336 21 R21 0.01340 -0.02115 0.00009 0.03385 22 R22 -0.01399 -0.00694 -0.00006 0.03550 23 R23 -0.00041 -0.00185 -0.00005 0.03687 24 R24 -0.01510 0.00121 0.00002 0.03830 25 R25 0.01300 0.01399 -0.00003 0.03911 26 R26 -0.00037 -0.00212 -0.00012 0.04279 27 R27 0.01995 -0.05059 0.00005 0.04362 28 R28 0.18471 0.09635 0.00009 0.05145 29 A1 -0.01442 0.01355 -0.00012 0.05710 30 A2 -0.00480 0.01810 0.00016 0.06733 31 A3 0.02617 -0.03474 0.00022 0.07237 32 A4 -0.03522 0.02654 0.00000 0.07961 33 A5 0.02898 -0.06328 -0.00017 0.09532 34 A6 -0.01767 0.03407 -0.00003 0.09892 35 A7 0.03885 -0.08872 -0.00003 0.10028 36 A8 0.06682 -0.04595 0.00012 0.10990 37 A9 -0.00560 -0.00296 0.00021 0.13706 38 A10 0.06121 -0.02763 -0.00007 0.13894 39 A11 0.05570 -0.03931 0.00022 0.15602 40 A12 0.04819 -0.03174 -0.00053 0.20282 41 A13 -0.01410 0.02214 0.00022 0.24817 42 A14 0.00749 -0.00960 0.00062 0.25901 43 A15 -0.00443 -0.00501 0.00003 0.26637 44 A16 0.00331 -0.02197 0.00010 0.28487 45 A17 0.00347 0.01072 0.00055 0.29172 46 A18 0.00570 0.00167 0.00007 0.31254 47 A19 -0.00603 0.00974 0.00008 0.31669 48 A20 0.00381 -0.00472 0.00006 0.32279 49 A21 0.01145 0.00458 0.00025 0.32709 50 A22 0.00395 -0.00929 -0.00016 0.33217 51 A23 -0.01851 0.01023 -0.00018 0.34203 52 A24 0.00619 -0.01256 -0.00009 0.35489 53 A25 -0.03234 0.02942 -0.00011 0.35743 54 A26 0.06775 -0.02931 0.00010 0.36117 55 A27 -0.01002 -0.01143 0.00002 0.36488 56 A28 0.05540 -0.00868 0.00031 0.37482 57 A29 0.03212 -0.04487 0.00018 0.39173 58 A30 -0.01643 0.02870 0.00022 0.41890 59 A31 0.04385 -0.08263 -0.00043 0.48271 60 A32 0.05213 -0.04608 -0.00027 0.52435 61 A33 0.04802 -0.03209 0.00001 0.64039 62 A34 -0.01764 0.02062 -0.00001 1.16281 63 A35 0.02731 -0.03615 0.00016 1.17315 64 A36 -0.00280 0.01166 0.000001000.00000 65 A37 -0.00489 -0.03080 0.000001000.00000 66 A38 0.00790 -0.01391 0.000001000.00000 67 A39 0.14493 -0.13209 0.000001000.00000 68 A40 -0.02558 0.02109 0.000001000.00000 69 A41 0.01459 0.01755 0.000001000.00000 70 A42 -0.06634 0.05265 0.000001000.00000 71 A43 0.02111 -0.00591 0.000001000.00000 72 A44 -0.01333 0.00583 0.000001000.00000 73 A45 -0.00783 0.00023 0.000001000.00000 74 A46 0.00526 -0.01403 0.000001000.00000 75 A47 0.01845 0.00296 0.000001000.00000 76 A48 -0.00665 -0.00090 0.000001000.00000 77 A49 -0.01194 -0.00212 0.000001000.00000 78 A50 0.00837 -0.01647 0.000001000.00000 79 A51 -0.01600 -0.00274 0.000001000.00000 80 A52 0.14972 -0.07010 0.000001000.00000 81 A53 -0.01928 -0.00382 0.000001000.00000 82 A54 -0.06876 0.04237 0.000001000.00000 83 A55 0.01124 0.00940 0.000001000.00000 84 A56 -0.02827 0.02398 0.000001000.00000 85 A57 -0.15457 0.15706 0.000001000.00000 86 A58 -0.16046 0.10684 0.000001000.00000 87 A59 -0.02296 -0.03729 0.000001000.00000 88 A60 -0.11685 0.05199 0.000001000.00000 89 D1 0.11304 -0.12764 0.000001000.00000 90 D2 0.02490 -0.04145 0.000001000.00000 91 D3 -0.05447 0.03556 0.000001000.00000 92 D4 0.02710 -0.04575 0.000001000.00000 93 D5 0.16198 -0.15169 0.000001000.00000 94 D6 0.07385 -0.06550 0.000001000.00000 95 D7 -0.00553 0.01151 0.000001000.00000 96 D8 0.07605 -0.06980 0.000001000.00000 97 D9 -0.00255 0.00806 0.000001000.00000 98 D10 0.04373 -0.01704 0.000001000.00000 99 D11 -0.04821 0.02673 0.000001000.00000 100 D12 -0.00193 0.00163 0.000001000.00000 101 D13 -0.10524 0.12037 0.000001000.00000 102 D14 -0.10469 0.09992 0.000001000.00000 103 D15 -0.09608 0.09396 0.000001000.00000 104 D16 -0.03808 0.02396 0.000001000.00000 105 D17 -0.03753 0.00352 0.000001000.00000 106 D18 -0.02893 -0.00245 0.000001000.00000 107 D19 0.05861 -0.04490 0.000001000.00000 108 D20 0.05916 -0.06535 0.000001000.00000 109 D21 0.06777 -0.07131 0.000001000.00000 110 D22 -0.03074 0.00547 0.000001000.00000 111 D23 -0.03020 -0.01498 0.000001000.00000 112 D24 -0.02159 -0.02094 0.000001000.00000 113 D25 0.03384 0.00698 0.000001000.00000 114 D26 0.00630 0.01320 0.000001000.00000 115 D27 -0.00730 0.01577 0.000001000.00000 116 D28 0.05215 -0.00069 0.000001000.00000 117 D29 0.02461 0.00553 0.000001000.00000 118 D30 0.01102 0.00810 0.000001000.00000 119 D31 0.03531 0.01802 0.000001000.00000 120 D32 0.00778 0.02425 0.000001000.00000 121 D33 -0.00582 0.02681 0.000001000.00000 122 D34 -0.00677 0.01435 0.000001000.00000 123 D35 -0.01638 0.02346 0.000001000.00000 124 D36 0.01442 0.01299 0.000001000.00000 125 D37 -0.00511 -0.00678 0.000001000.00000 126 D38 -0.00132 -0.01556 0.000001000.00000 127 D39 0.01477 -0.03081 0.000001000.00000 128 D40 -0.00779 0.00643 0.000001000.00000 129 D41 -0.00401 -0.00235 0.000001000.00000 130 D42 0.01208 -0.01761 0.000001000.00000 131 D43 -0.01854 0.01102 0.000001000.00000 132 D44 -0.01476 0.00224 0.000001000.00000 133 D45 0.00134 -0.01301 0.000001000.00000 134 D46 0.11442 -0.10413 0.000001000.00000 135 D47 0.04215 -0.03957 0.000001000.00000 136 D48 -0.05020 0.02994 0.000001000.00000 137 D49 0.03637 -0.00857 0.000001000.00000 138 D50 0.11065 -0.09783 0.000001000.00000 139 D51 0.03838 -0.03327 0.000001000.00000 140 D52 -0.05397 0.03624 0.000001000.00000 141 D53 0.03260 -0.00227 0.000001000.00000 142 D54 0.11081 -0.08311 0.000001000.00000 143 D55 0.03853 -0.01855 0.000001000.00000 144 D56 -0.05381 0.05096 0.000001000.00000 145 D57 0.03275 0.01245 0.000001000.00000 146 D58 -0.01704 -0.00755 0.000001000.00000 147 D59 -0.00433 -0.03057 0.000001000.00000 148 D60 -0.00300 -0.01785 0.000001000.00000 149 D61 -0.11376 0.10690 0.000001000.00000 150 D62 -0.16316 0.13679 0.000001000.00000 151 D63 -0.02164 0.05159 0.000001000.00000 152 D64 -0.07104 0.08148 0.000001000.00000 153 D65 0.05556 -0.02320 0.000001000.00000 154 D66 0.00616 0.00669 0.000001000.00000 155 D67 -0.02907 0.05691 0.000001000.00000 156 D68 -0.07847 0.08680 0.000001000.00000 157 D69 -0.01092 0.00857 0.000001000.00000 158 D70 -0.03595 -0.00209 0.000001000.00000 159 D71 0.00425 -0.00676 0.000001000.00000 160 D72 0.00400 -0.00839 0.000001000.00000 161 D73 -0.02104 -0.01905 0.000001000.00000 162 D74 0.01916 -0.02372 0.000001000.00000 163 D75 0.00160 -0.01699 0.000001000.00000 164 D76 -0.02343 -0.02765 0.000001000.00000 165 D77 0.01676 -0.03233 0.000001000.00000 166 D78 0.03116 -0.01459 0.000001000.00000 167 D79 -0.00907 -0.00821 0.000001000.00000 168 D80 0.01956 -0.02182 0.000001000.00000 169 D81 -0.02067 -0.01544 0.000001000.00000 170 D82 -0.00228 -0.01759 0.000001000.00000 171 D83 -0.04251 -0.01121 0.000001000.00000 172 D84 -0.00575 0.01435 0.000001000.00000 173 D85 -0.01728 0.04931 0.000001000.00000 174 D86 -0.00460 0.03533 0.000001000.00000 175 D87 -0.01613 0.07029 0.000001000.00000 176 D88 0.16574 -0.15677 0.000001000.00000 177 D89 0.15421 -0.12181 0.000001000.00000 178 D90 -0.00646 -0.00376 0.000001000.00000 179 D91 0.01627 0.00779 0.000001000.00000 180 D92 0.16677 -0.09030 0.000001000.00000 181 D93 -0.01948 -0.03534 0.000001000.00000 182 D94 0.00325 -0.02379 0.000001000.00000 183 D95 0.15375 -0.12188 0.000001000.00000 184 D96 -0.17333 0.15746 0.000001000.00000 185 D97 -0.15060 0.16901 0.000001000.00000 186 D98 -0.00010 0.07093 0.000001000.00000 187 D99 -0.08240 0.11352 0.000001000.00000 188 D100 0.10472 -0.10591 0.000001000.00000 189 D101 0.00409 -0.03232 0.000001000.00000 190 D102 0.01325 -0.06001 0.000001000.00000 191 D103 -0.00194 0.01735 0.000001000.00000 192 D104 -0.01159 0.01311 0.000001000.00000 193 D105 0.00254 0.02527 0.000001000.00000 194 D106 -0.00099 0.00491 0.000001000.00000 195 D107 -0.16734 0.10755 0.000001000.00000 196 D108 0.01460 0.03060 0.000001000.00000 197 D109 0.01107 0.01024 0.000001000.00000 198 D110 -0.15529 0.11289 0.000001000.00000 199 D111 -0.10963 0.06467 0.000001000.00000 200 D112 -0.17589 0.05853 0.000001000.00000 201 D113 0.07094 -0.04378 0.000001000.00000 202 D114 0.00468 -0.04992 0.000001000.00000 203 D115 0.01583 0.00618 0.000001000.00000 204 D116 0.15404 -0.06212 0.000001000.00000 RFO step: Lambda0=1.996567780D-06 Lambda=-5.42040393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01727046 RMS(Int)= 0.00023262 Iteration 2 RMS(Cart)= 0.00024882 RMS(Int)= 0.00009022 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 -0.00057 0.00000 -0.00500 -0.00495 2.62920 R2 2.63904 0.00028 0.00000 0.00263 0.00274 2.64178 R3 2.07984 0.00001 0.00000 0.00019 0.00019 2.08004 R4 2.81694 -0.00007 0.00000 -0.00141 -0.00144 2.81550 R5 4.08658 -0.00015 0.00000 0.00189 0.00183 4.08841 R6 2.08314 -0.00004 0.00000 0.00008 0.00008 2.08322 R7 4.53818 -0.00002 0.00000 -0.00781 -0.00780 4.53039 R8 2.87824 -0.00014 0.00000 -0.00046 -0.00053 2.87771 R9 2.12809 0.00000 0.00000 0.00006 0.00006 2.12816 R10 2.12086 0.00003 0.00000 0.00034 0.00034 2.12121 R11 2.81578 0.00020 0.00000 0.00275 0.00270 2.81848 R12 2.12806 0.00001 0.00000 0.00007 0.00007 2.12813 R13 2.12089 0.00012 0.00000 0.00016 0.00025 2.12114 R14 2.63287 0.00011 0.00000 -0.00117 -0.00112 2.63176 R15 4.08333 -0.00024 0.00000 0.00034 0.00021 4.08354 R16 2.08325 0.00004 0.00000 -0.00009 -0.00009 2.08316 R17 4.52672 -0.00002 0.00000 0.01293 0.01284 4.53956 R18 2.07992 -0.00001 0.00000 -0.00010 -0.00010 2.07982 R19 2.81369 -0.00016 0.00000 0.00035 0.00035 2.81403 R20 2.66409 -0.00065 0.00000 -0.00484 -0.00487 2.65922 R21 2.06439 0.00028 0.00000 0.00134 0.00139 2.06578 R22 2.66181 0.00023 0.00000 0.00208 0.00208 2.66389 R23 2.30658 0.00012 0.00000 -0.00007 -0.00007 2.30651 R24 2.66233 -0.00007 0.00000 0.00068 0.00068 2.66301 R25 2.81522 -0.00007 0.00000 -0.00138 -0.00138 2.81384 R26 2.30646 0.00013 0.00000 0.00006 0.00006 2.30652 R27 2.06391 0.00049 0.00000 0.00270 0.00280 2.06671 R28 4.22502 0.00003 0.00000 -0.00620 -0.00605 4.21897 A1 2.06320 0.00005 0.00000 0.00104 0.00096 2.06416 A2 2.10691 -0.00005 0.00000 0.00038 0.00042 2.10734 A3 2.10049 0.00001 0.00000 -0.00156 -0.00154 2.09896 A4 2.09163 0.00011 0.00000 0.00616 0.00620 2.09784 A5 1.69228 -0.00007 0.00000 -0.00894 -0.00886 1.68342 A6 2.09462 -0.00009 0.00000 -0.00283 -0.00288 2.09175 A7 2.16297 -0.00001 0.00000 -0.00893 -0.00906 2.15391 A8 1.65255 0.00007 0.00000 0.00179 0.00163 1.65418 A9 2.02974 -0.00003 0.00000 -0.00079 -0.00078 2.02896 A10 1.43952 0.00002 0.00000 0.01079 0.01073 1.45025 A11 1.70994 0.00007 0.00000 0.00098 0.00100 1.71094 A12 1.42977 0.00002 0.00000 -0.00859 -0.00854 1.42123 A13 1.98131 0.00003 0.00000 0.00026 0.00007 1.98139 A14 1.87534 -0.00001 0.00000 0.00054 0.00064 1.87598 A15 1.92151 0.00003 0.00000 -0.00049 -0.00049 1.92102 A16 1.90370 0.00006 0.00000 0.00000 0.00006 1.90376 A17 1.91936 -0.00009 0.00000 0.00032 0.00038 1.91973 A18 1.85795 -0.00001 0.00000 -0.00068 -0.00071 1.85724 A19 1.98246 -0.00005 0.00000 -0.00025 -0.00031 1.98215 A20 1.90333 0.00005 0.00000 0.00030 0.00035 1.90368 A21 1.91764 0.00003 0.00000 0.00275 0.00274 1.92038 A22 1.87606 0.00002 0.00000 -0.00139 -0.00138 1.87468 A23 1.92218 -0.00006 0.00000 -0.00155 -0.00159 1.92058 A24 1.85745 0.00001 0.00000 0.00008 0.00014 1.85760 A25 2.09516 -0.00007 0.00000 -0.00216 -0.00213 2.09303 A26 1.65546 0.00009 0.00000 -0.00025 -0.00045 1.65502 A27 2.02894 -0.00005 0.00000 -0.00081 -0.00079 2.02815 A28 1.45562 0.00001 0.00000 -0.01130 -0.01140 1.44422 A29 1.68666 -0.00010 0.00000 0.00088 0.00097 1.68763 A30 2.09182 0.00012 0.00000 0.00339 0.00337 2.09519 A31 2.15664 0.00003 0.00000 0.00193 0.00181 2.15845 A32 1.71317 0.00002 0.00000 -0.00186 -0.00184 1.71132 A33 1.41988 -0.00005 0.00000 0.00814 0.00821 1.42809 A34 2.06331 -0.00013 0.00000 -0.00109 -0.00118 2.06213 A35 2.10083 0.00007 0.00000 -0.00073 -0.00071 2.10012 A36 2.10701 0.00005 0.00000 0.00067 0.00070 2.10771 A37 1.73824 -0.00006 0.00000 0.01098 0.01112 1.74935 A38 1.87873 0.00011 0.00000 -0.00316 -0.00339 1.87534 A39 1.54906 0.00000 0.00000 -0.00543 -0.00539 1.54367 A40 1.86826 0.00004 0.00000 -0.00068 -0.00067 1.86758 A41 2.10616 -0.00004 0.00000 -0.00242 -0.00249 2.10367 A42 2.19976 -0.00002 0.00000 0.00246 0.00255 2.20231 A43 1.90281 -0.00003 0.00000 -0.00063 -0.00064 1.90217 A44 2.35219 -0.00007 0.00000 0.00024 0.00024 2.35244 A45 2.02817 0.00009 0.00000 0.00035 0.00035 2.02852 A46 1.88447 -0.00013 0.00000 -0.00008 -0.00009 1.88438 A47 1.90367 -0.00008 0.00000 -0.00201 -0.00202 1.90166 A48 2.02776 0.00011 0.00000 0.00148 0.00148 2.02924 A49 2.35166 -0.00002 0.00000 0.00060 0.00060 2.35226 A50 1.87576 0.00006 0.00000 0.00456 0.00440 1.88016 A51 1.75453 -0.00006 0.00000 -0.01338 -0.01325 1.74128 A52 1.54456 -0.00001 0.00000 0.00616 0.00615 1.55071 A53 1.86554 0.00020 0.00000 0.00338 0.00337 1.86890 A54 2.20485 -0.00013 0.00000 -0.00692 -0.00686 2.19798 A55 2.10000 -0.00008 0.00000 0.00418 0.00419 2.10420 A56 1.74698 0.00001 0.00000 -0.00616 -0.00652 1.74046 A57 1.12040 -0.00007 0.00000 0.00428 0.00423 1.12463 A58 1.12378 -0.00011 0.00000 -0.00545 -0.00546 1.11831 A59 0.96425 0.00005 0.00000 -0.00099 -0.00102 0.96324 A60 1.81390 -0.00002 0.00000 0.01760 0.01711 1.83101 D1 0.58961 0.00008 0.00000 -0.00819 -0.00823 0.58138 D2 -1.14683 0.00003 0.00000 -0.00625 -0.00612 -1.15295 D3 -2.95164 0.00001 0.00000 -0.00110 -0.00108 -2.95272 D4 -1.18667 -0.00003 0.00000 -0.02186 -0.02169 -1.20835 D5 -2.72116 0.00007 0.00000 -0.00928 -0.00938 -2.73054 D6 1.82559 0.00001 0.00000 -0.00735 -0.00727 1.81832 D7 0.02078 0.00000 0.00000 -0.00220 -0.00223 0.01855 D8 1.78575 -0.00005 0.00000 -0.02296 -0.02283 1.76292 D9 0.00149 0.00003 0.00000 -0.00228 -0.00226 -0.00077 D10 2.97819 -0.00005 0.00000 -0.01005 -0.01009 2.96810 D11 -2.97157 0.00005 0.00000 -0.00139 -0.00132 -2.97289 D12 0.00512 -0.00003 0.00000 -0.00915 -0.00914 -0.00402 D13 -0.57211 -0.00011 0.00000 0.02439 0.02439 -0.54772 D14 1.53434 -0.00003 0.00000 0.02492 0.02495 1.55929 D15 -2.73231 -0.00003 0.00000 0.02416 0.02421 -2.70810 D16 1.18698 -0.00014 0.00000 0.01620 0.01618 1.20317 D17 -2.98976 -0.00006 0.00000 0.01673 0.01675 -2.97300 D18 -0.97322 -0.00006 0.00000 0.01596 0.01601 -0.95721 D19 2.95476 -0.00003 0.00000 0.01809 0.01802 2.97278 D20 -1.22198 0.00005 0.00000 0.01863 0.01859 -1.20339 D21 0.79456 0.00005 0.00000 0.01786 0.01785 0.81241 D22 1.60926 -0.00008 0.00000 0.02192 0.02183 1.63109 D23 -2.56748 0.00000 0.00000 0.02245 0.02240 -2.54508 D24 -0.55095 0.00000 0.00000 0.02168 0.02166 -0.52929 D25 -0.95842 0.00005 0.00000 0.02618 0.02615 -0.93227 D26 0.98674 0.00010 0.00000 0.02895 0.02890 1.01564 D27 -3.06886 0.00010 0.00000 0.02881 0.02886 -3.04000 D28 -3.06787 -0.00006 0.00000 0.02105 0.02100 -3.04688 D29 -1.12271 -0.00001 0.00000 0.02382 0.02374 -1.09897 D30 1.10487 -0.00001 0.00000 0.02367 0.02370 1.12857 D31 1.16618 -0.00005 0.00000 0.02133 0.02130 1.18748 D32 3.11134 0.00000 0.00000 0.02410 0.02405 3.13539 D33 -0.94427 0.00000 0.00000 0.02396 0.02401 -0.92026 D34 0.08704 0.00012 0.00000 0.03407 0.03397 0.12102 D35 -2.02605 -0.00003 0.00000 0.02111 0.02115 -2.00491 D36 2.19696 0.00002 0.00000 0.02248 0.02257 2.21953 D37 0.01377 -0.00002 0.00000 -0.02805 -0.02800 -0.01422 D38 2.10556 0.00001 0.00000 -0.02976 -0.02971 2.07585 D39 -2.14799 0.00007 0.00000 -0.02794 -0.02778 -2.17578 D40 -2.07661 -0.00006 0.00000 -0.02890 -0.02890 -2.10552 D41 0.01517 -0.00003 0.00000 -0.03061 -0.03062 -0.01545 D42 2.04481 0.00003 0.00000 -0.02879 -0.02869 2.01611 D43 2.17515 -0.00003 0.00000 -0.02826 -0.02829 2.14686 D44 -2.01625 0.00000 0.00000 -0.02997 -0.03001 -2.04626 D45 0.01338 0.00006 0.00000 -0.02815 -0.02808 -0.01470 D46 0.55127 0.00004 0.00000 0.01820 0.01817 0.56944 D47 -1.20368 0.00012 0.00000 0.01774 0.01772 -1.18596 D48 -2.97647 0.00006 0.00000 0.02013 0.02018 -2.95629 D49 -1.63344 0.00002 0.00000 0.02356 0.02364 -1.60980 D50 -1.55593 -0.00001 0.00000 0.01895 0.01889 -1.53704 D51 2.97230 0.00007 0.00000 0.01849 0.01844 2.99074 D52 1.19951 0.00001 0.00000 0.02087 0.02090 1.22041 D53 2.54255 -0.00003 0.00000 0.02431 0.02436 2.56691 D54 2.71056 0.00000 0.00000 0.02044 0.02032 2.73088 D55 0.95562 0.00008 0.00000 0.01998 0.01987 0.97548 D56 -0.81718 0.00002 0.00000 0.02236 0.02233 -0.79485 D57 0.52586 -0.00002 0.00000 0.02580 0.02579 0.55165 D58 1.62293 -0.00005 0.00000 -0.02942 -0.02954 1.59339 D59 -0.57357 0.00003 0.00000 -0.02996 -0.02996 -0.60353 D60 -2.60195 0.00003 0.00000 -0.02757 -0.02760 -2.62955 D61 -0.58490 -0.00006 0.00000 -0.00168 -0.00164 -0.58654 D62 2.72220 0.00002 0.00000 0.00625 0.00635 2.72856 D63 1.15233 -0.00003 0.00000 -0.00191 -0.00204 1.15029 D64 -1.82376 0.00005 0.00000 0.00602 0.00596 -1.81780 D65 2.95675 -0.00003 0.00000 -0.00269 -0.00275 2.95399 D66 -0.01934 0.00004 0.00000 0.00524 0.00524 -0.01410 D67 1.21228 -0.00007 0.00000 -0.01797 -0.01810 1.19418 D68 -1.76380 0.00001 0.00000 -0.01004 -0.01011 -1.77391 D69 1.09199 -0.00009 0.00000 0.02326 0.02332 1.11530 D70 3.03991 0.00013 0.00000 0.02293 0.02295 3.06286 D71 -1.13869 0.00004 0.00000 0.02737 0.02736 -1.11133 D72 -1.02067 -0.00001 0.00000 0.02536 0.02541 -0.99526 D73 0.92726 0.00020 0.00000 0.02504 0.02504 0.95229 D74 3.03184 0.00011 0.00000 0.02948 0.02945 3.06129 D75 3.14143 -0.00012 0.00000 0.02206 0.02210 -3.11966 D76 -1.19383 0.00010 0.00000 0.02174 0.02173 -1.17210 D77 0.91075 0.00001 0.00000 0.02618 0.02615 0.93690 D78 1.99621 0.00006 0.00000 0.02493 0.02489 2.02110 D79 -0.29207 0.00000 0.00000 -0.01421 -0.01418 -0.30626 D80 -0.13095 0.00013 0.00000 0.03507 0.03507 -0.09588 D81 -2.41923 0.00007 0.00000 -0.00406 -0.00400 -2.42323 D82 -2.22922 0.00002 0.00000 0.02501 0.02494 -2.20427 D83 1.76569 -0.00004 0.00000 -0.01412 -0.01413 1.75156 D84 1.94638 0.00009 0.00000 0.00485 0.00472 1.95110 D85 -1.20062 0.00000 0.00000 -0.00193 -0.00204 -1.20266 D86 -0.00700 -0.00002 0.00000 0.00413 0.00418 -0.00282 D87 3.12918 -0.00011 0.00000 -0.00265 -0.00258 3.12660 D88 -2.69131 0.00004 0.00000 0.00459 0.00454 -2.68677 D89 0.44487 -0.00005 0.00000 -0.00219 -0.00222 0.44265 D90 0.01885 0.00003 0.00000 -0.03041 -0.03042 -0.01157 D91 -1.85217 -0.00002 0.00000 -0.01864 -0.01873 -1.87090 D92 1.78829 0.00000 0.00000 -0.02178 -0.02196 1.76633 D93 1.87388 0.00002 0.00000 -0.01962 -0.01958 1.85430 D94 0.00285 -0.00003 0.00000 -0.00785 -0.00788 -0.00503 D95 -2.63987 -0.00001 0.00000 -0.01099 -0.01111 -2.65099 D96 -1.75655 -0.00005 0.00000 -0.02183 -0.02175 -1.77830 D97 2.65561 -0.00009 0.00000 -0.01006 -0.01005 2.64556 D98 0.01288 -0.00007 0.00000 -0.01320 -0.01328 -0.00040 D99 -1.75272 0.00007 0.00000 -0.00934 -0.00952 -1.76223 D100 1.93809 0.00013 0.00000 -0.00755 -0.00780 1.93029 D101 0.00835 0.00005 0.00000 0.00164 0.00158 0.00993 D102 -3.12896 0.00013 0.00000 0.00701 0.00693 -3.12203 D103 -0.00657 -0.00007 0.00000 -0.00656 -0.00650 -0.01307 D104 3.12312 0.00001 0.00000 -0.00102 -0.00092 3.12220 D105 -1.95364 -0.00004 0.00000 0.00847 0.00860 -1.94504 D106 0.00217 0.00006 0.00000 0.00916 0.00915 0.01132 D107 2.68089 0.00002 0.00000 0.00827 0.00839 2.68928 D108 1.20299 -0.00014 0.00000 0.00147 0.00155 1.20454 D109 -3.12438 -0.00004 0.00000 0.00217 0.00210 -3.12228 D110 -0.44566 -0.00008 0.00000 0.00128 0.00134 -0.44432 D111 -1.93213 -0.00003 0.00000 -0.00882 -0.00857 -1.94070 D112 -1.24047 -0.00005 0.00000 -0.03406 -0.03421 -1.27468 D113 1.76847 -0.00008 0.00000 -0.01154 -0.01139 1.75708 D114 2.46013 -0.00010 0.00000 -0.03677 -0.03702 2.42311 D115 0.39598 0.00001 0.00000 0.01913 0.01902 0.41500 D116 -0.37943 0.00011 0.00000 0.05088 0.05102 -0.32841 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.065540 0.001800 NO RMS Displacement 0.017264 0.001200 NO Predicted change in Energy=-2.753845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372972 -0.655366 0.535197 2 6 0 1.368628 -1.362811 -0.131094 3 6 0 2.746015 -0.803735 -0.231266 4 6 0 2.782364 0.717882 -0.279662 5 6 0 1.431383 1.348355 -0.236691 6 6 0 0.403946 0.741216 0.481137 7 6 0 0.789112 -0.773518 -2.130494 8 6 0 -0.648166 -1.162708 -2.114800 9 8 0 -1.439485 0.003147 -2.156870 10 6 0 -0.574211 1.114066 -2.211851 11 6 0 0.834329 0.631858 -2.185979 12 1 0 -0.502578 -1.175007 0.953458 13 1 0 1.274726 -2.453748 -0.258785 14 1 0 3.321061 -1.157176 0.670212 15 1 0 3.269934 -1.228865 -1.128354 16 1 0 3.361182 1.100553 0.607338 17 1 0 3.337786 1.060318 -1.192982 18 1 0 1.391515 2.429039 -0.450540 19 1 0 -0.447914 1.330793 0.852679 20 1 0 1.545968 -1.459450 -2.519949 21 8 0 -1.251476 -2.223332 -2.085795 22 8 0 -1.106417 2.210689 -2.274615 23 1 0 1.635516 1.231319 -2.627370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391313 0.000000 3 C 2.498162 1.489898 0.000000 4 C 2.890498 2.519922 1.522820 0.000000 5 C 2.393939 2.713947 2.521860 1.491473 0.000000 6 C 1.397971 2.394236 2.894767 2.497245 1.392666 7 C 2.700563 2.163494 2.727169 3.102082 2.915708 8 C 2.884892 2.835946 3.898336 4.321214 3.762613 9 O 3.311475 3.722245 4.677330 4.675336 3.706556 10 C 3.402105 3.773473 4.315621 3.893188 2.824634 11 C 3.045422 2.913200 3.088102 2.726956 2.160918 12 H 1.100707 2.170929 3.477754 3.986786 3.394704 13 H 2.162810 1.102392 2.210881 3.511788 3.805394 14 H 2.993538 2.120465 1.126171 2.169862 3.266656 15 H 3.389497 2.151147 1.122494 2.178951 3.288981 16 H 3.466677 3.253262 2.169792 1.126159 2.120828 17 H 3.836704 3.297991 2.179400 1.122456 2.152169 18 H 3.394505 3.805351 3.511920 2.211723 1.102361 19 H 2.172435 3.394574 3.991532 3.477435 2.172278 20 H 3.369924 2.397378 2.666111 3.359812 3.620797 21 O 3.459328 3.380281 4.629738 5.308930 4.834653 22 O 4.277605 4.846692 5.301250 4.618541 3.367073 23 H 3.892997 3.610004 3.334061 2.662820 2.402231 6 7 8 9 10 6 C 0.000000 7 C 3.043582 0.000000 8 C 3.386850 1.489121 0.000000 9 O 3.301827 2.360201 1.409671 0.000000 10 C 2.889290 2.329859 2.280041 1.409206 0.000000 11 C 2.703830 1.407198 2.328803 2.359312 1.489020 12 H 2.171816 3.367554 3.071735 3.455428 3.906939 13 H 3.393161 2.561697 2.968011 4.123834 4.467923 14 H 3.485570 3.794986 4.848823 5.656991 5.351446 15 H 3.832175 2.714057 4.040910 4.975372 4.630415 16 H 2.981659 4.198025 5.348574 5.647260 4.841004 17 H 3.392922 3.276832 4.656115 4.986884 4.042859 18 H 2.166117 3.666267 4.453168 4.100131 2.948805 19 H 1.100595 3.854566 3.881182 3.435584 3.074779 20 H 3.892771 1.093165 2.250872 3.344241 3.348592 21 O 4.256538 2.503589 1.220553 2.235534 3.407757 22 O 3.469109 3.538261 3.408128 2.235629 1.220558 23 H 3.379316 2.232186 3.348028 3.344459 2.251510 11 12 13 14 15 11 C 0.000000 12 H 3.861107 0.000000 13 H 3.664559 2.502703 0.000000 14 H 4.188354 3.834157 2.594537 0.000000 15 H 3.242381 4.309139 2.497467 1.800720 0.000000 16 H 3.795692 4.497400 4.211475 2.258960 2.906396 17 H 2.727072 4.934803 4.180623 2.896386 2.291100 18 H 2.559701 4.306733 4.887947 4.223763 4.167512 19 H 3.371365 2.508421 4.304137 4.519785 4.929374 20 H 2.234174 4.042525 2.484968 3.663258 2.227502 21 O 3.537334 3.301045 3.126141 5.444297 4.727453 22 O 2.503409 4.716780 5.611629 6.294210 5.683035 23 H 1.093654 4.814994 4.395461 4.406815 3.312231 16 17 18 19 20 16 H 0.000000 17 H 1.800921 0.000000 18 H 2.600686 2.492507 0.000000 19 H 3.823926 4.311544 2.507593 0.000000 20 H 4.430411 3.364623 4.407569 4.809952 0.000000 21 O 6.291088 5.713214 5.595000 4.681041 2.932184 22 O 5.431159 4.716378 3.100740 3.314786 4.534893 23 H 3.668563 2.232585 2.496529 4.057254 2.694400 21 22 23 21 O 0.000000 22 O 4.440410 0.000000 23 H 4.534605 2.932881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845866 -0.711420 -1.429049 2 6 0 -1.311439 -1.357914 -0.288418 3 6 0 -2.403118 -0.751205 0.523948 4 6 0 -2.401282 0.771483 0.503995 5 6 0 -1.295809 1.355911 -0.308942 6 6 0 -0.836872 0.686475 -1.440646 7 6 0 0.276824 -0.704000 1.027077 8 6 0 1.465662 -1.139430 0.243148 9 8 0 2.153124 0.001166 -0.219032 10 6 0 1.465677 1.140611 0.244591 11 6 0 0.274755 0.703193 1.024046 12 1 0 -0.348088 -1.276013 -2.232172 13 1 0 -1.166602 -2.444971 -0.176182 14 1 0 -3.381257 -1.123591 0.108215 15 1 0 -2.346887 -1.121218 1.582211 16 1 0 -3.371938 1.134909 0.063560 17 1 0 -2.359621 1.169656 1.552628 18 1 0 -1.140726 2.442792 -0.209759 19 1 0 -0.329103 1.232270 -2.250330 20 1 0 -0.142165 -1.348311 1.804457 21 8 0 1.949103 -2.219152 -0.057246 22 8 0 1.948166 2.221257 -0.054024 23 1 0 -0.147951 1.346081 1.801280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581309 0.8590306 0.6512824 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7104538328 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004817 0.000602 0.000363 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) = -0.514887375110E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814836 0.000985659 0.000895113 2 6 0.000317748 -0.001207449 -0.000293103 3 6 0.000219736 0.000227865 0.000161885 4 6 -0.000476146 0.000461122 0.000097393 5 6 0.000779737 -0.000109063 0.000306624 6 6 0.000118108 -0.000140989 -0.000195764 7 6 -0.000021404 -0.000849108 -0.000360188 8 6 -0.000376207 0.000300253 -0.000180129 9 8 0.000195746 -0.000221441 -0.000119070 10 6 -0.000193082 -0.000344190 0.000374282 11 6 0.000614000 0.001044613 -0.001293075 12 1 0.000000035 -0.000011707 0.000038563 13 1 0.000162740 -0.000154224 -0.000019269 14 1 -0.000012650 0.000024317 -0.000002909 15 1 0.000027450 0.000056369 0.000003260 16 1 -0.000008957 0.000003288 -0.000022491 17 1 -0.000024778 -0.000156972 0.000026874 18 1 -0.000059330 -0.000009340 0.000041647 19 1 0.000066028 -0.000006171 0.000129228 20 1 -0.000144337 0.000042555 0.000045926 21 8 0.000009268 0.000169843 0.000055327 22 8 -0.000032974 -0.000132359 -0.000049798 23 1 -0.000345892 0.000027127 0.000359676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293075 RMS 0.000390713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159697 RMS 0.000151894 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 24 25 26 30 31 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03994 -0.00014 0.00302 0.00593 0.00730 Eigenvalues --- 0.00810 0.00961 0.01129 0.01483 0.01624 Eigenvalues --- 0.01878 0.01928 0.02111 0.02288 0.02445 Eigenvalues --- 0.02565 0.02845 0.03036 0.03269 0.03341 Eigenvalues --- 0.03393 0.03541 0.03687 0.03831 0.03915 Eigenvalues --- 0.04291 0.04353 0.05147 0.05776 0.06699 Eigenvalues --- 0.07198 0.07960 0.09528 0.09869 0.10032 Eigenvalues --- 0.11008 0.13781 0.13866 0.15614 0.20396 Eigenvalues --- 0.24913 0.25898 0.26672 0.28521 0.29186 Eigenvalues --- 0.31254 0.31692 0.32280 0.32736 0.33224 Eigenvalues --- 0.34228 0.35504 0.35760 0.36120 0.36512 Eigenvalues --- 0.37463 0.39200 0.41903 0.48528 0.52451 Eigenvalues --- 0.64035 1.16282 1.173181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 R7 1 0.46463 0.40262 0.20573 0.16901 0.15771 A57 D96 D5 D88 D62 1 0.15732 0.15709 -0.15709 -0.15301 0.13760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05397 -0.08635 0.00033 -0.03994 2 R2 -0.03067 0.07067 -0.00007 -0.00014 3 R3 -0.00345 0.00219 0.00011 0.00302 4 R4 0.01994 -0.01788 0.00011 0.00593 5 R5 -0.35595 0.46463 -0.00006 0.00730 6 R6 0.00768 -0.00728 0.00002 0.00810 7 R7 -0.03993 0.15771 0.00000 0.00961 8 R8 -0.01193 0.00164 -0.00019 0.01129 9 R9 -0.00336 0.00298 0.00005 0.01483 10 R10 -0.00159 -0.00105 -0.00023 0.01624 11 R11 0.00146 -0.02919 0.00009 0.01878 12 R12 -0.00336 0.00424 0.00007 0.01928 13 R13 -0.00980 0.01384 -0.00007 0.02111 14 R14 0.05015 -0.09409 0.00017 0.02288 15 R15 -0.36178 0.40262 0.00011 0.02445 16 R16 0.00771 -0.00741 0.00015 0.02565 17 R17 -0.03707 0.20573 0.00040 0.02845 18 R18 -0.00338 0.00500 -0.00008 0.03036 19 R19 0.01511 0.00459 -0.00012 0.03269 20 R20 0.09836 -0.07794 0.00024 0.03341 21 R21 0.01274 -0.02257 -0.00012 0.03393 22 R22 -0.01430 -0.00829 0.00007 0.03541 23 R23 -0.00039 -0.00196 0.00014 0.03687 24 R24 -0.01537 0.00100 -0.00017 0.03831 25 R25 0.01312 0.01387 -0.00005 0.03915 26 R26 -0.00039 -0.00227 0.00017 0.04291 27 R27 0.01895 -0.04825 0.00005 0.04353 28 R28 0.18599 0.10663 -0.00005 0.05147 29 A1 -0.01478 0.01335 0.00037 0.05776 30 A2 -0.00489 0.01808 0.00016 0.06699 31 A3 0.02671 -0.03474 0.00015 0.07198 32 A4 -0.03631 0.02661 0.00002 0.07960 33 A5 0.03063 -0.06630 0.00027 0.09528 34 A6 -0.01599 0.03259 0.00002 0.09869 35 A7 0.04105 -0.09222 0.00013 0.10032 36 A8 0.06645 -0.04468 -0.00017 0.11008 37 A9 -0.00567 -0.00256 -0.00026 0.13781 38 A10 0.05819 -0.02618 0.00000 0.13866 39 A11 0.05572 -0.03739 -0.00039 0.15614 40 A12 0.05056 -0.02941 0.00101 0.20396 41 A13 -0.01335 0.02096 -0.00059 0.24913 42 A14 0.00720 -0.00913 -0.00056 0.25898 43 A15 -0.00464 -0.00505 0.00013 0.26672 44 A16 0.00302 -0.02217 -0.00029 0.28521 45 A17 0.00317 0.01191 -0.00046 0.29186 46 A18 0.00602 0.00147 -0.00011 0.31254 47 A19 -0.00696 0.01136 -0.00005 0.31692 48 A20 0.00410 -0.00617 -0.00007 0.32280 49 A21 0.01175 0.00337 -0.00044 0.32736 50 A22 0.00469 -0.00998 0.00016 0.33224 51 A23 -0.01851 0.01157 0.00032 0.34228 52 A24 0.00582 -0.01227 0.00006 0.35504 53 A25 -0.03109 0.02815 0.00002 0.35760 54 A26 0.06742 -0.02685 -0.00015 0.36120 55 A27 -0.00976 -0.01123 0.00001 0.36512 56 A28 0.05798 -0.00788 -0.00016 0.37463 57 A29 0.03230 -0.04754 -0.00037 0.39200 58 A30 -0.01784 0.02932 -0.00024 0.41903 59 A31 0.04309 -0.08395 0.00091 0.48528 60 A32 0.05261 -0.04503 0.00004 0.52451 61 A33 0.04638 -0.03051 0.00025 0.64035 62 A34 -0.01733 0.02166 0.00005 1.16282 63 A35 0.02761 -0.03725 -0.00020 1.17318 64 A36 -0.00277 0.01124 0.000001000.00000 65 A37 -0.00676 -0.02773 0.000001000.00000 66 A38 0.00844 -0.01398 0.000001000.00000 67 A39 0.14563 -0.13207 0.000001000.00000 68 A40 -0.02599 0.02214 0.000001000.00000 69 A41 0.01471 0.01977 0.000001000.00000 70 A42 -0.06613 0.04836 0.000001000.00000 71 A43 0.02155 -0.00650 0.000001000.00000 72 A44 -0.01349 0.00608 0.000001000.00000 73 A45 -0.00815 0.00074 0.000001000.00000 74 A46 0.00522 -0.01381 0.000001000.00000 75 A47 0.01872 0.00388 0.000001000.00000 76 A48 -0.00679 -0.00168 0.000001000.00000 77 A49 -0.01201 -0.00221 0.000001000.00000 78 A50 0.00765 -0.01627 0.000001000.00000 79 A51 -0.01334 -0.00251 0.000001000.00000 80 A52 0.14891 -0.07084 0.000001000.00000 81 A53 -0.01951 -0.00549 0.000001000.00000 82 A54 -0.06856 0.04168 0.000001000.00000 83 A55 0.01137 0.01180 0.000001000.00000 84 A56 -0.02715 0.01904 0.000001000.00000 85 A57 -0.15533 0.15732 0.000001000.00000 86 A58 -0.15930 0.10667 0.000001000.00000 87 A59 -0.02243 -0.03865 0.000001000.00000 88 A60 -0.12507 0.05613 0.000001000.00000 89 D1 0.11552 -0.13169 0.000001000.00000 90 D2 0.02638 -0.04441 0.000001000.00000 91 D3 -0.05421 0.03237 0.000001000.00000 92 D4 0.03223 -0.04770 0.000001000.00000 93 D5 0.16480 -0.15709 0.000001000.00000 94 D6 0.07566 -0.06980 0.000001000.00000 95 D7 -0.00494 0.00697 0.000001000.00000 96 D8 0.08151 -0.07309 0.000001000.00000 97 D9 -0.00222 0.00920 0.000001000.00000 98 D10 0.04603 -0.01770 0.000001000.00000 99 D11 -0.04808 0.02916 0.000001000.00000 100 D12 0.00016 0.00226 0.000001000.00000 101 D13 -0.11174 0.12685 0.000001000.00000 102 D14 -0.11130 0.10575 0.000001000.00000 103 D15 -0.10259 0.09978 0.000001000.00000 104 D16 -0.04244 0.02708 0.000001000.00000 105 D17 -0.04200 0.00597 0.000001000.00000 106 D18 -0.03329 0.00001 0.000001000.00000 107 D19 0.05404 -0.03888 0.000001000.00000 108 D20 0.05449 -0.05999 0.000001000.00000 109 D21 0.06320 -0.06595 0.000001000.00000 110 D22 -0.03608 0.00804 0.000001000.00000 111 D23 -0.03564 -0.01307 0.000001000.00000 112 D24 -0.02693 -0.01903 0.000001000.00000 113 D25 0.02726 0.00971 0.000001000.00000 114 D26 -0.00129 0.01816 0.000001000.00000 115 D27 -0.01545 0.01727 0.000001000.00000 116 D28 0.04707 0.00175 0.000001000.00000 117 D29 0.01852 0.01019 0.000001000.00000 118 D30 0.00436 0.00931 0.000001000.00000 119 D31 0.03011 0.01965 0.000001000.00000 120 D32 0.00157 0.02810 0.000001000.00000 121 D33 -0.01260 0.02721 0.000001000.00000 122 D34 -0.01556 0.01412 0.000001000.00000 123 D35 -0.02273 0.02440 0.000001000.00000 124 D36 0.00777 0.01452 0.000001000.00000 125 D37 0.00205 -0.01288 0.000001000.00000 126 D38 0.00636 -0.02251 0.000001000.00000 127 D39 0.02242 -0.03898 0.000001000.00000 128 D40 -0.00054 0.00064 0.000001000.00000 129 D41 0.00377 -0.00899 0.000001000.00000 130 D42 0.01982 -0.02546 0.000001000.00000 131 D43 -0.01134 0.00493 0.000001000.00000 132 D44 -0.00703 -0.00470 0.000001000.00000 133 D45 0.00903 -0.02116 0.000001000.00000 134 D46 0.10981 -0.10048 0.000001000.00000 135 D47 0.03750 -0.03417 0.000001000.00000 136 D48 -0.05514 0.03274 0.000001000.00000 137 D49 0.03109 -0.00354 0.000001000.00000 138 D50 0.10575 -0.09289 0.000001000.00000 139 D51 0.03344 -0.02657 0.000001000.00000 140 D52 -0.05920 0.04033 0.000001000.00000 141 D53 0.02703 0.00406 0.000001000.00000 142 D54 0.10590 -0.07884 0.000001000.00000 143 D55 0.03359 -0.01253 0.000001000.00000 144 D56 -0.05905 0.05438 0.000001000.00000 145 D57 0.02718 0.01810 0.000001000.00000 146 D58 -0.01006 -0.01043 0.000001000.00000 147 D59 0.00369 -0.03565 0.000001000.00000 148 D60 0.00435 -0.02299 0.000001000.00000 149 D61 -0.11316 0.10558 0.000001000.00000 150 D62 -0.16475 0.13760 0.000001000.00000 151 D63 -0.02125 0.05146 0.000001000.00000 152 D64 -0.07284 0.08348 0.000001000.00000 153 D65 0.05653 -0.02387 0.000001000.00000 154 D66 0.00494 0.00815 0.000001000.00000 155 D67 -0.02515 0.05582 0.000001000.00000 156 D68 -0.07674 0.08784 0.000001000.00000 157 D69 -0.01667 0.01122 0.000001000.00000 158 D70 -0.04114 -0.00089 0.000001000.00000 159 D71 -0.00256 -0.00243 0.000001000.00000 160 D72 -0.00302 -0.00447 0.000001000.00000 161 D73 -0.02749 -0.01658 0.000001000.00000 162 D74 0.01110 -0.01812 0.000001000.00000 163 D75 -0.00413 -0.01330 0.000001000.00000 164 D76 -0.02860 -0.02541 0.000001000.00000 165 D77 0.00998 -0.02696 0.000001000.00000 166 D78 0.02442 -0.00925 0.000001000.00000 167 D79 -0.00563 -0.01054 0.000001000.00000 168 D80 0.01086 -0.01681 0.000001000.00000 169 D81 -0.01919 -0.01810 0.000001000.00000 170 D82 -0.00922 -0.01234 0.000001000.00000 171 D83 -0.03926 -0.01362 0.000001000.00000 172 D84 -0.00722 0.01550 0.000001000.00000 173 D85 -0.01686 0.05098 0.000001000.00000 174 D86 -0.00546 0.03490 0.000001000.00000 175 D87 -0.01510 0.07038 0.000001000.00000 176 D88 0.16423 -0.15301 0.000001000.00000 177 D89 0.15459 -0.11752 0.000001000.00000 178 D90 0.00005 -0.00648 0.000001000.00000 179 D91 0.02021 0.00543 0.000001000.00000 180 D92 0.17065 -0.09350 0.000001000.00000 181 D93 -0.01502 -0.03423 0.000001000.00000 182 D94 0.00515 -0.02231 0.000001000.00000 183 D95 0.15558 -0.12125 0.000001000.00000 184 D96 -0.16873 0.15709 0.000001000.00000 185 D97 -0.14857 0.16901 0.000001000.00000 186 D98 0.00187 0.07007 0.000001000.00000 187 D99 -0.08013 0.10922 0.000001000.00000 188 D100 0.10671 -0.10761 0.000001000.00000 189 D101 0.00357 -0.03314 0.000001000.00000 190 D102 0.01129 -0.06127 0.000001000.00000 191 D103 -0.00051 0.01921 0.000001000.00000 192 D104 -0.01170 0.01703 0.000001000.00000 193 D105 -0.00003 0.02330 0.000001000.00000 194 D106 -0.00309 0.00283 0.000001000.00000 195 D107 -0.17042 0.10595 0.000001000.00000 196 D108 0.01403 0.02603 0.000001000.00000 197 D109 0.01097 0.00557 0.000001000.00000 198 D110 -0.15635 0.10869 0.000001000.00000 199 D111 -0.10647 0.06424 0.000001000.00000 200 D112 -0.16718 0.05391 0.000001000.00000 201 D113 0.07441 -0.04415 0.000001000.00000 202 D114 0.01370 -0.05447 0.000001000.00000 203 D115 0.01131 0.00824 0.000001000.00000 204 D116 0.13920 -0.05206 0.000001000.00000 RFO step: Lambda0=2.718375223D-06 Lambda=-1.76191611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05065688 RMS(Int)= 0.00206243 Iteration 2 RMS(Cart)= 0.00225924 RMS(Int)= 0.00070215 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00070214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00116 0.00000 0.01945 0.02038 2.64959 R2 2.64178 -0.00020 0.00000 -0.00725 -0.00657 2.63522 R3 2.08004 0.00002 0.00000 -0.00057 -0.00057 2.07946 R4 2.81550 0.00035 0.00000 0.00677 0.00729 2.82279 R5 4.08841 0.00041 0.00000 0.00263 0.00192 4.09033 R6 2.08322 0.00014 0.00000 -0.00023 -0.00023 2.08299 R7 4.53039 0.00019 0.00000 0.00584 0.00602 4.53641 R8 2.87771 0.00022 0.00000 0.00150 0.00168 2.87939 R9 2.12816 -0.00002 0.00000 -0.00138 -0.00138 2.12677 R10 2.12121 -0.00001 0.00000 0.00090 0.00090 2.12211 R11 2.81848 -0.00045 0.00000 -0.00980 -0.01125 2.80723 R12 2.12813 -0.00002 0.00000 0.00156 0.00156 2.12969 R13 2.12114 -0.00008 0.00000 -0.00434 -0.00322 2.11792 R14 2.63176 0.00007 0.00000 0.00533 0.00505 2.63681 R15 4.08354 0.00049 0.00000 0.02751 0.02716 4.11070 R16 2.08316 -0.00002 0.00000 -0.00084 -0.00084 2.08232 R17 4.53956 0.00009 0.00000 0.02303 0.02271 4.56227 R18 2.07982 -0.00001 0.00000 -0.00006 -0.00006 2.07976 R19 2.81403 0.00013 0.00000 0.00336 0.00330 2.81733 R20 2.65922 0.00075 0.00000 0.01249 0.01151 2.67073 R21 2.06578 -0.00021 0.00000 0.00155 0.00161 2.06739 R22 2.66389 -0.00038 0.00000 -0.00649 -0.00643 2.65746 R23 2.30651 -0.00015 0.00000 -0.00020 -0.00020 2.30631 R24 2.66301 -0.00009 0.00000 -0.00310 -0.00300 2.66001 R25 2.81384 0.00009 0.00000 0.00074 0.00075 2.81458 R26 2.30652 -0.00010 0.00000 0.00031 0.00031 2.30683 R27 2.06671 -0.00039 0.00000 -0.01019 -0.01047 2.05624 R28 4.21897 -0.00001 0.00000 0.12050 0.12143 4.34040 A1 2.06416 -0.00022 0.00000 0.00032 0.00001 2.06418 A2 2.10734 0.00011 0.00000 -0.00448 -0.00437 2.10297 A3 2.09896 0.00011 0.00000 0.00547 0.00562 2.10457 A4 2.09784 -0.00032 0.00000 -0.01080 -0.01102 2.08682 A5 1.68342 0.00014 0.00000 0.01361 0.01409 1.69751 A6 2.09175 0.00015 0.00000 0.01400 0.01380 2.10555 A7 2.15391 0.00007 0.00000 0.01081 0.01072 2.16463 A8 1.65418 -0.00006 0.00000 -0.01293 -0.01392 1.64026 A9 2.02896 0.00014 0.00000 -0.00676 -0.00624 2.02272 A10 1.45025 0.00006 0.00000 0.01189 0.01143 1.46168 A11 1.71094 -0.00002 0.00000 0.00776 0.00758 1.71852 A12 1.42123 0.00000 0.00000 -0.01630 -0.01585 1.40538 A13 1.98139 0.00004 0.00000 0.00799 0.00551 1.98690 A14 1.87598 0.00001 0.00000 0.00473 0.00566 1.88165 A15 1.92102 0.00001 0.00000 -0.00549 -0.00495 1.91608 A16 1.90376 -0.00003 0.00000 -0.00073 -0.00015 1.90361 A17 1.91973 -0.00004 0.00000 -0.00537 -0.00446 1.91528 A18 1.85724 0.00001 0.00000 -0.00142 -0.00182 1.85542 A19 1.98215 0.00012 0.00000 -0.00205 -0.00417 1.97797 A20 1.90368 -0.00003 0.00000 -0.00213 -0.00215 1.90152 A21 1.92038 -0.00007 0.00000 -0.00180 0.00098 1.92136 A22 1.87468 -0.00006 0.00000 -0.00739 -0.00611 1.86857 A23 1.92058 0.00001 0.00000 0.01267 0.01107 1.93165 A24 1.85760 0.00002 0.00000 0.00057 0.00028 1.85787 A25 2.09303 -0.00001 0.00000 -0.02418 -0.02397 2.06906 A26 1.65502 -0.00001 0.00000 0.01174 0.01065 1.66566 A27 2.02815 0.00006 0.00000 0.01531 0.01505 2.04320 A28 1.44422 0.00006 0.00000 -0.00496 -0.00577 1.43845 A29 1.68763 0.00014 0.00000 0.02279 0.02341 1.71104 A30 2.09519 -0.00008 0.00000 -0.00077 -0.00087 2.09432 A31 2.15845 0.00003 0.00000 0.02041 0.01997 2.17842 A32 1.71132 -0.00004 0.00000 -0.01031 -0.01000 1.70132 A33 1.42809 0.00002 0.00000 0.01544 0.01601 1.44410 A34 2.06213 0.00031 0.00000 0.00542 0.00385 2.06597 A35 2.10012 -0.00018 0.00000 -0.00058 0.00009 2.10021 A36 2.10771 -0.00012 0.00000 -0.00163 -0.00093 2.10677 A37 1.74935 0.00013 0.00000 0.03403 0.03467 1.78402 A38 1.87534 -0.00006 0.00000 -0.00568 -0.00699 1.86836 A39 1.54367 -0.00004 0.00000 0.00152 0.00194 1.54561 A40 1.86758 -0.00008 0.00000 -0.00408 -0.00380 1.86378 A41 2.10367 0.00003 0.00000 -0.01018 -0.01054 2.09313 A42 2.20231 0.00005 0.00000 0.00042 0.00026 2.20257 A43 1.90217 0.00008 0.00000 0.00403 0.00368 1.90584 A44 2.35244 0.00005 0.00000 -0.00180 -0.00165 2.35078 A45 2.02852 -0.00013 0.00000 -0.00211 -0.00197 2.02656 A46 1.88438 0.00014 0.00000 0.00014 -0.00016 1.88422 A47 1.90166 0.00014 0.00000 0.00417 0.00392 1.90557 A48 2.02924 -0.00017 0.00000 -0.00383 -0.00370 2.02554 A49 2.35226 0.00003 0.00000 -0.00036 -0.00024 2.35203 A50 1.88016 -0.00004 0.00000 0.00412 0.00325 1.88340 A51 1.74128 0.00012 0.00000 -0.03343 -0.03284 1.70844 A52 1.55071 -0.00009 0.00000 0.00161 0.00165 1.55236 A53 1.86890 -0.00028 0.00000 -0.00380 -0.00383 1.86508 A54 2.19798 0.00016 0.00000 0.00454 0.00419 2.20218 A55 2.10420 0.00015 0.00000 0.01236 0.01252 2.11672 A56 1.74046 0.00004 0.00000 -0.05984 -0.06121 1.67925 A57 1.12463 0.00012 0.00000 -0.00127 -0.00168 1.12295 A58 1.11831 0.00020 0.00000 0.00349 0.00345 1.12176 A59 0.96324 -0.00013 0.00000 -0.01413 -0.01485 0.94839 A60 1.83101 0.00005 0.00000 0.04111 0.03769 1.86870 D1 0.58138 0.00000 0.00000 0.00723 0.00666 0.58804 D2 -1.15295 0.00005 0.00000 0.01643 0.01688 -1.13607 D3 -2.95272 -0.00004 0.00000 -0.00460 -0.00467 -2.95739 D4 -1.20835 0.00012 0.00000 -0.00886 -0.00846 -1.21681 D5 -2.73054 -0.00002 0.00000 0.01647 0.01580 -2.71473 D6 1.81832 0.00003 0.00000 0.02567 0.02602 1.84434 D7 0.01855 -0.00006 0.00000 0.00464 0.00447 0.02302 D8 1.76292 0.00010 0.00000 0.00038 0.00068 1.76360 D9 -0.00077 -0.00004 0.00000 -0.02970 -0.02984 -0.03061 D10 2.96810 0.00000 0.00000 -0.00907 -0.00921 2.95890 D11 -2.97289 -0.00002 0.00000 -0.03789 -0.03798 -3.01087 D12 -0.00402 0.00002 0.00000 -0.01726 -0.01734 -0.02136 D13 -0.54772 -0.00003 0.00000 0.07163 0.07189 -0.47583 D14 1.55929 -0.00004 0.00000 0.07898 0.07916 1.63846 D15 -2.70810 -0.00001 0.00000 0.07705 0.07753 -2.63057 D16 1.20317 0.00004 0.00000 0.07767 0.07799 1.28115 D17 -2.97300 0.00003 0.00000 0.08503 0.08526 -2.88775 D18 -0.95721 0.00005 0.00000 0.08310 0.08363 -0.87358 D19 2.97278 0.00001 0.00000 0.07848 0.07826 3.05105 D20 -1.20339 0.00000 0.00000 0.08583 0.08553 -1.11785 D21 0.81241 0.00002 0.00000 0.08390 0.08391 0.89631 D22 1.63109 0.00001 0.00000 0.08909 0.08877 1.71986 D23 -2.54508 0.00000 0.00000 0.09644 0.09604 -2.44904 D24 -0.52929 0.00002 0.00000 0.09451 0.09441 -0.43488 D25 -0.93227 -0.00007 0.00000 0.03832 0.03830 -0.89396 D26 1.01564 -0.00013 0.00000 0.04598 0.04611 1.06175 D27 -3.04000 -0.00011 0.00000 0.04582 0.04567 -2.99434 D28 -3.04688 0.00024 0.00000 0.04944 0.04986 -2.99701 D29 -1.09897 0.00018 0.00000 0.05710 0.05767 -1.04130 D30 1.12857 0.00021 0.00000 0.05694 0.05723 1.18580 D31 1.18748 0.00011 0.00000 0.05768 0.05785 1.24533 D32 3.13539 0.00005 0.00000 0.06534 0.06565 -3.08215 D33 -0.92026 0.00008 0.00000 0.06517 0.06521 -0.85505 D34 0.12102 -0.00012 0.00000 0.05534 0.05551 0.17653 D35 -2.00491 0.00020 0.00000 0.05738 0.05799 -1.94692 D36 2.21953 0.00008 0.00000 0.06362 0.06380 2.28332 D37 -0.01422 0.00004 0.00000 -0.11883 -0.11909 -0.13332 D38 2.07585 0.00002 0.00000 -0.13103 -0.13098 1.94487 D39 -2.17578 -0.00001 0.00000 -0.13259 -0.13134 -2.30712 D40 -2.10552 0.00003 0.00000 -0.12949 -0.12979 -2.23531 D41 -0.01545 0.00001 0.00000 -0.14169 -0.14168 -0.15713 D42 2.01611 -0.00002 0.00000 -0.14325 -0.14204 1.87407 D43 2.14686 0.00005 0.00000 -0.12432 -0.12500 2.02186 D44 -2.04626 0.00004 0.00000 -0.13652 -0.13689 -2.18315 D45 -0.01470 0.00000 0.00000 -0.13808 -0.13725 -0.15194 D46 0.56944 0.00008 0.00000 0.10729 0.10664 0.67608 D47 -1.18596 -0.00008 0.00000 0.07824 0.07802 -1.10794 D48 -2.95629 -0.00004 0.00000 0.08096 0.08084 -2.87545 D49 -1.60980 0.00001 0.00000 0.09220 0.09236 -1.51743 D50 -1.53704 0.00008 0.00000 0.11637 0.11609 -1.42095 D51 2.99074 -0.00007 0.00000 0.08733 0.08747 3.07821 D52 1.22041 -0.00003 0.00000 0.09004 0.09029 1.31070 D53 2.56691 0.00001 0.00000 0.10128 0.10181 2.66872 D54 2.73088 0.00008 0.00000 0.11319 0.11342 2.84430 D55 0.97548 -0.00007 0.00000 0.08414 0.08480 1.06028 D56 -0.79485 -0.00003 0.00000 0.08685 0.08761 -0.70724 D57 0.55165 0.00001 0.00000 0.09809 0.09914 0.65078 D58 1.59339 0.00007 0.00000 -0.08105 -0.08108 1.51230 D59 -0.60353 -0.00004 0.00000 -0.08619 -0.08440 -0.68793 D60 -2.62955 0.00001 0.00000 -0.08421 -0.08297 -2.71252 D61 -0.58654 -0.00009 0.00000 -0.03050 -0.02951 -0.61605 D62 2.72856 -0.00013 0.00000 -0.05134 -0.05033 2.67823 D63 1.15029 -0.00003 0.00000 -0.00819 -0.00875 1.14154 D64 -1.81780 -0.00006 0.00000 -0.02902 -0.02957 -1.84737 D65 2.95399 -0.00001 0.00000 -0.00641 -0.00622 2.94777 D66 -0.01410 -0.00004 0.00000 -0.02724 -0.02704 -0.04114 D67 1.19418 0.00001 0.00000 -0.04201 -0.04282 1.15136 D68 -1.77391 -0.00003 0.00000 -0.06285 -0.06364 -1.83755 D69 1.11530 0.00006 0.00000 0.05003 0.05010 1.16540 D70 3.06286 -0.00021 0.00000 0.03339 0.03358 3.09644 D71 -1.11133 -0.00006 0.00000 0.04363 0.04423 -1.06711 D72 -0.99526 0.00005 0.00000 0.06868 0.06829 -0.92698 D73 0.95229 -0.00022 0.00000 0.05204 0.05177 1.00406 D74 3.06129 -0.00007 0.00000 0.06227 0.06241 3.12370 D75 -3.11966 0.00012 0.00000 0.06636 0.06593 -3.05373 D76 -1.17210 -0.00016 0.00000 0.04972 0.04941 -1.12269 D77 0.93690 -0.00001 0.00000 0.05995 0.06005 0.99695 D78 2.02110 -0.00005 0.00000 0.04540 0.04556 2.06665 D79 -0.30626 -0.00002 0.00000 -0.04237 -0.04109 -0.34734 D80 -0.09588 -0.00009 0.00000 0.07336 0.07430 -0.02158 D81 -2.42323 -0.00006 0.00000 -0.01441 -0.01235 -2.43558 D82 -2.20427 -0.00001 0.00000 0.05897 0.05886 -2.14541 D83 1.75156 0.00002 0.00000 -0.02880 -0.02778 1.72378 D84 1.95110 -0.00007 0.00000 0.02328 0.02255 1.97366 D85 -1.20266 -0.00002 0.00000 0.03731 0.03673 -1.16593 D86 -0.00282 -0.00002 0.00000 0.01709 0.01735 0.01453 D87 3.12660 0.00003 0.00000 0.03112 0.03152 -3.12506 D88 -2.68677 -0.00004 0.00000 0.04337 0.04309 -2.64368 D89 0.44265 0.00002 0.00000 0.05740 0.05726 0.49991 D90 -0.01157 -0.00001 0.00000 -0.06782 -0.06787 -0.07944 D91 -1.87090 0.00000 0.00000 -0.03018 -0.03060 -1.90150 D92 1.76633 -0.00009 0.00000 -0.06018 -0.06101 1.70532 D93 1.85430 0.00007 0.00000 -0.03353 -0.03331 1.82099 D94 -0.00503 0.00008 0.00000 0.00411 0.00396 -0.00107 D95 -2.65099 -0.00001 0.00000 -0.02589 -0.02645 -2.67744 D96 -1.77830 0.00007 0.00000 -0.06543 -0.06492 -1.84322 D97 2.64556 0.00008 0.00000 -0.02779 -0.02765 2.61791 D98 -0.00040 -0.00001 0.00000 -0.05779 -0.05806 -0.05846 D99 -1.76223 -0.00013 0.00000 -0.03964 -0.04038 -1.80261 D100 1.93029 -0.00010 0.00000 -0.00590 -0.00726 1.92303 D101 0.00993 -0.00004 0.00000 -0.03215 -0.03242 -0.02249 D102 -3.12203 -0.00009 0.00000 -0.04324 -0.04364 3.11752 D103 -0.01307 0.00009 0.00000 0.03467 0.03488 0.02182 D104 3.12220 0.00002 0.00000 0.03223 0.03256 -3.12842 D105 -1.94504 -0.00002 0.00000 -0.01392 -0.01360 -1.95863 D106 0.01132 -0.00011 0.00000 -0.02402 -0.02402 -0.01269 D107 2.68928 -0.00001 0.00000 0.00172 0.00206 2.69134 D108 1.20454 0.00006 0.00000 -0.01083 -0.01064 1.19390 D109 -3.12228 -0.00002 0.00000 -0.02093 -0.02106 3.13984 D110 -0.44432 0.00007 0.00000 0.00481 0.00501 -0.43931 D111 -1.94070 0.00009 0.00000 -0.00762 -0.00649 -1.94719 D112 -1.27468 0.00005 0.00000 -0.07184 -0.07177 -1.34645 D113 1.75708 0.00010 0.00000 -0.03685 -0.03636 1.72072 D114 2.42311 0.00006 0.00000 -0.10107 -0.10164 2.32147 D115 0.41500 -0.00002 0.00000 0.05362 0.05164 0.46664 D116 -0.32841 -0.00014 0.00000 0.11816 0.11768 -0.21074 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.203323 0.001800 NO RMS Displacement 0.050831 0.001200 NO Predicted change in Energy=-1.089533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393092 -0.662994 0.566480 2 6 0 1.384156 -1.370098 -0.128992 3 6 0 2.747963 -0.778079 -0.273383 4 6 0 2.765066 0.745120 -0.237935 5 6 0 1.407891 1.349073 -0.247516 6 6 0 0.396987 0.729283 0.487945 7 6 0 0.766268 -0.813121 -2.127265 8 6 0 -0.686566 -1.147419 -2.112939 9 8 0 -1.435075 0.039300 -2.207923 10 6 0 -0.533024 1.118986 -2.252312 11 6 0 0.860403 0.594428 -2.212878 12 1 0 -0.450764 -1.195212 1.030745 13 1 0 1.320610 -2.465043 -0.238795 14 1 0 3.385143 -1.172578 0.566252 15 1 0 3.220852 -1.140598 -1.225233 16 1 0 3.270845 1.083455 0.710646 17 1 0 3.381218 1.142953 -1.085388 18 1 0 1.338858 2.423513 -0.482098 19 1 0 -0.455128 1.310058 0.872439 20 1 0 1.488381 -1.534136 -2.521675 21 8 0 -1.328362 -2.182781 -2.038002 22 8 0 -1.031114 2.231318 -2.321463 23 1 0 1.688493 1.158091 -2.637786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402100 0.000000 3 C 2.502805 1.493755 0.000000 4 C 2.873348 2.528424 1.523707 0.000000 5 C 2.396001 2.721857 2.514207 1.485522 0.000000 6 C 1.394496 2.400524 2.894624 2.476883 1.395338 7 C 2.723612 2.164511 2.713894 3.161150 2.936021 8 C 2.929098 2.876373 3.913613 4.360172 3.754867 9 O 3.395986 3.775768 4.680636 4.692570 3.693394 10 C 3.461030 3.792045 4.275498 3.882639 2.799875 11 C 3.086149 2.911402 3.034517 2.747880 2.175288 12 H 1.100404 2.177729 3.479454 3.964340 3.400284 13 H 2.180857 1.102270 2.210063 3.520170 3.815124 14 H 3.035135 2.127516 1.125440 2.169972 3.306126 15 H 3.381504 2.151247 1.122970 2.176793 3.231288 16 H 3.369323 3.206947 2.169568 1.126983 2.111688 17 H 3.862514 3.349384 2.179616 1.120755 2.153726 18 H 3.394189 3.810278 3.504187 2.216007 1.101914 19 H 2.169337 3.401333 3.991618 3.452787 2.174088 20 H 3.390464 2.400564 2.685700 3.469928 3.673033 21 O 3.472244 3.415044 4.658701 5.344997 4.813202 22 O 4.329621 4.859080 5.247144 4.578302 3.320897 23 H 3.906627 3.574690 3.234444 2.662487 2.414250 6 7 8 9 10 6 C 0.000000 7 C 3.058546 0.000000 8 C 3.385365 1.490868 0.000000 9 O 3.331701 2.361999 1.406268 0.000000 10 C 2.919897 2.331702 2.275872 1.407618 0.000000 11 C 2.743608 1.413288 2.331766 2.361654 1.489414 12 H 2.171864 3.405905 3.152877 3.603034 4.017554 13 H 3.403667 2.569526 3.045867 4.212244 4.509487 14 H 3.542920 3.773956 4.874167 5.692029 5.342995 15 H 3.795477 2.635504 4.006992 4.902601 4.500244 16 H 2.904151 4.233632 5.348881 5.635067 4.821805 17 H 3.398843 3.427782 4.780014 5.067032 4.084553 18 H 2.167607 3.675627 4.417414 4.044459 2.887800 19 H 1.100562 3.872715 3.873660 3.473291 3.131556 20 H 3.920717 1.094015 2.246555 3.334777 3.346295 21 O 4.223429 2.504279 1.220447 2.231121 3.402962 22 O 3.491183 3.540749 3.402655 2.231820 1.220720 23 H 3.409114 2.235353 3.351380 3.345617 2.255051 11 12 13 14 15 11 C 0.000000 12 H 3.929765 0.000000 13 H 3.670035 2.522294 0.000000 14 H 4.149721 3.863993 2.565318 0.000000 15 H 3.091517 4.309661 2.517564 1.799287 0.000000 16 H 3.820519 4.375518 4.158929 2.263537 2.948990 17 H 2.815425 4.962773 4.240337 2.844225 2.293443 18 H 2.563214 4.311219 4.894641 4.268277 4.098419 19 H 3.429567 2.510270 4.317346 4.583112 4.890682 20 H 2.240647 4.061384 2.471089 3.641939 2.199338 21 O 3.540362 3.341059 3.214635 5.479030 4.737308 22 O 2.503804 4.828583 5.650126 6.279230 5.536312 23 H 1.088116 4.855159 4.360917 4.310046 3.102806 16 17 18 19 20 16 H 0.000000 17 H 1.800405 0.000000 18 H 2.636468 2.484959 0.000000 19 H 3.736362 4.310285 2.508574 0.000000 20 H 4.525136 3.579463 4.454797 4.835978 0.000000 21 O 6.275035 5.843639 5.545525 4.629593 2.930652 22 O 5.386847 4.709680 3.006156 3.373647 4.535039 23 H 3.704241 2.296843 2.523990 4.115809 2.702149 21 22 23 21 O 0.000000 22 O 4.433167 0.000000 23 H 4.541209 2.940771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893546 -0.772426 -1.416870 2 6 0 -1.325325 -1.384008 -0.231366 3 6 0 -2.375917 -0.722264 0.599089 4 6 0 -2.411822 0.794019 0.453216 5 6 0 -1.282113 1.335117 -0.345375 6 6 0 -0.854594 0.620691 -1.465104 7 6 0 0.303726 -0.718359 1.028877 8 6 0 1.500539 -1.118279 0.234905 9 8 0 2.172693 0.037062 -0.202115 10 6 0 1.448364 1.156957 0.247964 11 6 0 0.271808 0.694553 1.035525 12 1 0 -0.452956 -1.373212 -2.226700 13 1 0 -1.209871 -2.470455 -0.085415 14 1 0 -3.373207 -1.144780 0.293299 15 1 0 -2.235179 -0.996129 1.679022 16 1 0 -3.362022 1.088317 -0.076499 17 1 0 -2.449182 1.277143 1.463803 18 1 0 -1.095039 2.419006 -0.279031 19 1 0 -0.363936 1.134232 -2.305798 20 1 0 -0.073439 -1.376857 1.816911 21 8 0 1.991976 -2.184337 -0.099011 22 8 0 1.898566 2.247713 -0.064651 23 1 0 -0.177761 1.323234 1.801452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546549 0.8537520 0.6498605 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1440259828 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.008378 -0.003638 -0.004697 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508219665721E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005644387 -0.006377440 -0.004807881 2 6 -0.003262145 0.007486573 0.002310805 3 6 -0.000508559 -0.001005255 -0.000456614 4 6 0.002693725 -0.002028854 -0.000091672 5 6 -0.003683022 -0.000295304 -0.000006685 6 6 -0.000462010 0.001182636 -0.000582267 7 6 0.000181733 0.003329259 0.000420293 8 6 0.001429879 -0.001598979 0.001129407 9 8 -0.000818620 0.000572883 0.001207306 10 6 0.001668066 0.001320652 -0.001744490 11 6 -0.003797089 -0.005357576 0.005297736 12 1 -0.000161633 0.000062869 -0.000524696 13 1 -0.001123465 0.000861259 0.000268829 14 1 -0.000291202 0.000122301 0.000348372 15 1 0.000258863 -0.000175191 0.000160684 16 1 0.000446428 0.000033117 -0.000160585 17 1 -0.000022548 -0.000071984 -0.000944616 18 1 0.000255443 0.000006582 -0.000204529 19 1 -0.000340589 0.000009823 -0.000418266 20 1 -0.000052540 0.000647227 0.000616632 21 8 -0.000038569 -0.000825505 -0.000674731 22 8 0.000198128 0.000572946 -0.000073093 23 1 0.001785340 0.001527962 -0.001069939 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486573 RMS 0.002111907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007896831 RMS 0.000841688 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 38 39 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 --- -0.04036 -0.00033 0.00320 0.00582 0.00708 Eigenvalues --- 0.00816 0.00963 0.01151 0.01482 0.01652 Eigenvalues --- 0.01862 0.01924 0.02109 0.02298 0.02446 Eigenvalues --- 0.02544 0.02964 0.03043 0.03285 0.03367 Eigenvalues --- 0.03437 0.03541 0.03700 0.03891 0.03909 Eigenvalues --- 0.04313 0.04366 0.05148 0.05834 0.06710 Eigenvalues --- 0.07208 0.07959 0.09541 0.09925 0.10061 Eigenvalues --- 0.11009 0.13782 0.13881 0.15632 0.20500 Eigenvalues --- 0.24940 0.25838 0.26761 0.28556 0.29271 Eigenvalues --- 0.31233 0.31702 0.32283 0.32768 0.33232 Eigenvalues --- 0.34238 0.35497 0.35770 0.36120 0.36515 Eigenvalues --- 0.37484 0.39223 0.41913 0.48565 0.52502 Eigenvalues --- 0.64069 1.16283 1.173181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 D96 1 0.46744 0.40187 0.20792 0.17430 0.16252 R7 A57 D5 D88 D62 1 0.15953 0.15774 -0.15669 -0.15286 0.13626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04886 -0.08269 -0.00078 -0.04036 2 R2 -0.02870 0.06929 0.00003 -0.00033 3 R3 -0.00331 0.00204 -0.00050 0.00320 4 R4 0.02044 -0.02016 0.00026 0.00582 5 R5 -0.35655 0.46744 0.00125 0.00708 6 R6 0.00778 -0.00731 -0.00035 0.00816 7 R7 -0.04258 0.15953 0.00024 0.00963 8 R8 -0.01193 0.00279 0.00100 0.01151 9 R9 -0.00302 0.00293 -0.00034 0.01482 10 R10 -0.00183 -0.00108 0.00074 0.01652 11 R11 0.00325 -0.02999 -0.00061 0.01862 12 R12 -0.00378 0.00433 -0.00019 0.01924 13 R13 -0.00555 0.01174 -0.00018 0.02109 14 R14 0.04946 -0.09406 -0.00051 0.02298 15 R15 -0.36986 0.40187 -0.00074 0.02446 16 R16 0.00796 -0.00733 -0.00081 0.02544 17 R17 -0.04510 0.20792 -0.00150 0.02964 18 R18 -0.00338 0.00503 -0.00088 0.03043 19 R19 0.01501 0.00353 0.00039 0.03285 20 R20 0.09569 -0.07566 -0.00048 0.03367 21 R21 0.01232 -0.02307 0.00128 0.03437 22 R22 -0.01277 -0.00907 -0.00015 0.03541 23 R23 -0.00034 -0.00198 -0.00055 0.03700 24 R24 -0.01538 0.00057 -0.00105 0.03891 25 R25 0.01249 0.01544 0.00064 0.03909 26 R26 -0.00047 -0.00231 -0.00087 0.04313 27 R27 0.02056 -0.04893 0.00097 0.04366 28 R28 0.15346 0.09955 0.00025 0.05148 29 A1 -0.01531 0.01443 -0.00143 0.05834 30 A2 -0.00384 0.01721 -0.00087 0.06710 31 A3 0.02556 -0.03478 -0.00071 0.07208 32 A4 -0.03358 0.02419 -0.00007 0.07959 33 A5 0.02667 -0.06432 -0.00130 0.09541 34 A6 -0.02061 0.03434 -0.00035 0.09925 35 A7 0.03846 -0.09028 -0.00076 0.10061 36 A8 0.07167 -0.04807 0.00079 0.11009 37 A9 -0.00488 0.00012 0.00065 0.13782 38 A10 0.05608 -0.03045 0.00019 0.13881 39 A11 0.05404 -0.03783 0.00191 0.15632 40 A12 0.05470 -0.02720 -0.00535 0.20500 41 A13 -0.01254 0.01912 0.00319 0.24940 42 A14 0.00531 -0.00860 0.00205 0.25838 43 A15 -0.00433 -0.00410 0.00060 0.26761 44 A16 0.00219 -0.02114 0.00201 0.28556 45 A17 0.00382 0.01219 0.00263 0.29271 46 A18 0.00694 0.00074 0.00069 0.31233 47 A19 -0.00856 0.01566 -0.00102 0.31702 48 A20 0.00518 -0.00762 0.00057 0.32283 49 A21 0.01410 0.00149 0.00262 0.32768 50 A22 0.00762 -0.01033 -0.00125 0.33232 51 A23 -0.02219 0.00950 -0.00086 0.34238 52 A24 0.00494 -0.01111 0.00001 0.35497 53 A25 -0.02683 0.02911 -0.00032 0.35770 54 A26 0.06553 -0.02949 -0.00089 0.36120 55 A27 -0.01469 -0.01022 0.00061 0.36515 56 A28 0.05992 -0.00898 0.00068 0.37484 57 A29 0.02827 -0.04692 0.00156 0.39223 58 A30 -0.01952 0.03018 0.00188 0.41913 59 A31 0.03964 -0.08275 -0.00652 0.48565 60 A32 0.05460 -0.04257 -0.00016 0.52502 61 A33 0.04222 -0.03008 -0.00175 0.64069 62 A34 -0.01905 0.02367 -0.00021 1.16283 63 A35 0.02761 -0.03781 0.00082 1.17318 64 A36 -0.00258 0.01031 0.000001000.00000 65 A37 -0.01325 -0.03309 0.000001000.00000 66 A38 0.01005 -0.01292 0.000001000.00000 67 A39 0.14461 -0.13233 0.000001000.00000 68 A40 -0.02717 0.02398 0.000001000.00000 69 A41 0.01334 0.02669 0.000001000.00000 70 A42 -0.06550 0.04720 0.000001000.00000 71 A43 0.02152 -0.00745 0.000001000.00000 72 A44 -0.01362 0.00690 0.000001000.00000 73 A45 -0.00787 0.00049 0.000001000.00000 74 A46 0.00572 -0.01376 0.000001000.00000 75 A47 0.01662 0.00499 0.000001000.00000 76 A48 -0.00533 -0.00244 0.000001000.00000 77 A49 -0.01140 -0.00256 0.000001000.00000 78 A50 0.00672 -0.01609 0.000001000.00000 79 A51 -0.00629 -0.00171 0.000001000.00000 80 A52 0.14908 -0.06996 0.000001000.00000 81 A53 -0.01641 -0.00850 0.000001000.00000 82 A54 -0.07141 0.04109 0.000001000.00000 83 A55 0.01255 0.01193 0.000001000.00000 84 A56 -0.01183 0.02256 0.000001000.00000 85 A57 -0.15433 0.15774 0.000001000.00000 86 A58 -0.16051 0.10563 0.000001000.00000 87 A59 -0.01836 -0.03773 0.000001000.00000 88 A60 -0.14241 0.05672 0.000001000.00000 89 D1 0.11444 -0.13154 0.000001000.00000 90 D2 0.02203 -0.04236 0.000001000.00000 91 D3 -0.05397 0.03460 0.000001000.00000 92 D4 0.03416 -0.04126 0.000001000.00000 93 D5 0.16148 -0.15669 0.000001000.00000 94 D6 0.06907 -0.06751 0.000001000.00000 95 D7 -0.00692 0.00944 0.000001000.00000 96 D8 0.08120 -0.06641 0.000001000.00000 97 D9 0.00471 0.01059 0.000001000.00000 98 D10 0.04856 -0.01669 0.000001000.00000 99 D11 -0.03955 0.03077 0.000001000.00000 100 D12 0.00430 0.00349 0.000001000.00000 101 D13 -0.13003 0.12326 0.000001000.00000 102 D14 -0.13153 0.10262 0.000001000.00000 103 D15 -0.12265 0.09660 0.000001000.00000 104 D16 -0.06266 0.02436 0.000001000.00000 105 D17 -0.06416 0.00372 0.000001000.00000 106 D18 -0.05528 -0.00230 0.000001000.00000 107 D19 0.03378 -0.04264 0.000001000.00000 108 D20 0.03228 -0.06328 0.000001000.00000 109 D21 0.04116 -0.06930 0.000001000.00000 110 D22 -0.05898 0.00430 0.000001000.00000 111 D23 -0.06048 -0.01634 0.000001000.00000 112 D24 -0.05160 -0.02236 0.000001000.00000 113 D25 0.01766 0.00735 0.000001000.00000 114 D26 -0.01432 0.01538 0.000001000.00000 115 D27 -0.02891 0.01439 0.000001000.00000 116 D28 0.03422 0.00176 0.000001000.00000 117 D29 0.00224 0.00979 0.000001000.00000 118 D30 -0.01235 0.00881 0.000001000.00000 119 D31 0.01641 0.01718 0.000001000.00000 120 D32 -0.01558 0.02520 0.000001000.00000 121 D33 -0.03016 0.02422 0.000001000.00000 122 D34 -0.03074 0.00789 0.000001000.00000 123 D35 -0.04085 0.02595 0.000001000.00000 124 D36 -0.01048 0.01260 0.000001000.00000 125 D37 0.03277 -0.01002 0.000001000.00000 126 D38 0.04050 -0.01834 0.000001000.00000 127 D39 0.05741 -0.03529 0.000001000.00000 128 D40 0.03270 0.00346 0.000001000.00000 129 D41 0.04043 -0.00486 0.000001000.00000 130 D42 0.05734 -0.02181 0.000001000.00000 131 D43 0.02098 0.00777 0.000001000.00000 132 D44 0.02871 -0.00055 0.000001000.00000 133 D45 0.04561 -0.01750 0.000001000.00000 134 D46 0.08275 -0.10305 0.000001000.00000 135 D47 0.01794 -0.03793 0.000001000.00000 136 D48 -0.07680 0.02857 0.000001000.00000 137 D49 0.00841 -0.00844 0.000001000.00000 138 D50 0.07632 -0.09604 0.000001000.00000 139 D51 0.01151 -0.03092 0.000001000.00000 140 D52 -0.08323 0.03558 0.000001000.00000 141 D53 0.00198 -0.00144 0.000001000.00000 142 D54 0.07770 -0.08194 0.000001000.00000 143 D55 0.01289 -0.01682 0.000001000.00000 144 D56 -0.08185 0.04968 0.000001000.00000 145 D57 0.00336 0.01266 0.000001000.00000 146 D58 0.01119 -0.00507 0.000001000.00000 147 D59 0.02805 -0.03331 0.000001000.00000 148 D60 0.02761 -0.01967 0.000001000.00000 149 D61 -0.10475 0.10453 0.000001000.00000 150 D62 -0.15149 0.13626 0.000001000.00000 151 D63 -0.01862 0.05013 0.000001000.00000 152 D64 -0.06537 0.08186 0.000001000.00000 153 D65 0.05850 -0.02137 0.000001000.00000 154 D66 0.01176 0.01036 0.000001000.00000 155 D67 -0.01522 0.05838 0.000001000.00000 156 D68 -0.06197 0.09011 0.000001000.00000 157 D69 -0.02956 0.01008 0.000001000.00000 158 D70 -0.04805 -0.00417 0.000001000.00000 159 D71 -0.01323 -0.00278 0.000001000.00000 160 D72 -0.02163 -0.00447 0.000001000.00000 161 D73 -0.04013 -0.01872 0.000001000.00000 162 D74 -0.00530 -0.01733 0.000001000.00000 163 D75 -0.02174 -0.01390 0.000001000.00000 164 D76 -0.04023 -0.02814 0.000001000.00000 165 D77 -0.00541 -0.02675 0.000001000.00000 166 D78 0.01280 -0.01023 0.000001000.00000 167 D79 0.00435 -0.00823 0.000001000.00000 168 D80 -0.00690 -0.01980 0.000001000.00000 169 D81 -0.01535 -0.01780 0.000001000.00000 170 D82 -0.02477 -0.01216 0.000001000.00000 171 D83 -0.03322 -0.01016 0.000001000.00000 172 D84 -0.01370 0.01657 0.000001000.00000 173 D85 -0.02698 0.05022 0.000001000.00000 174 D86 -0.00959 0.03598 0.000001000.00000 175 D87 -0.02288 0.06963 0.000001000.00000 176 D88 0.15345 -0.15286 0.000001000.00000 177 D89 0.14016 -0.11921 0.000001000.00000 178 D90 0.01478 -0.00110 0.000001000.00000 179 D91 0.02594 0.01069 0.000001000.00000 180 D92 0.18390 -0.08735 0.000001000.00000 181 D93 -0.00751 -0.03367 0.000001000.00000 182 D94 0.00364 -0.02188 0.000001000.00000 183 D95 0.16160 -0.11992 0.000001000.00000 184 D96 -0.15440 0.16252 0.000001000.00000 185 D97 -0.14324 0.17430 0.000001000.00000 186 D98 0.01472 0.07627 0.000001000.00000 187 D99 -0.07079 0.11290 0.000001000.00000 188 D100 0.10824 -0.10684 0.000001000.00000 189 D101 0.01147 -0.03487 0.000001000.00000 190 D102 0.02197 -0.06150 0.000001000.00000 191 D103 -0.00929 0.02131 0.000001000.00000 192 D104 -0.01996 0.01971 0.000001000.00000 193 D105 0.00299 0.02144 0.000001000.00000 194 D106 0.00345 0.00115 0.000001000.00000 195 D107 -0.17175 0.10318 0.000001000.00000 196 D108 0.01640 0.02345 0.000001000.00000 197 D109 0.01685 0.00316 0.000001000.00000 198 D110 -0.15835 0.10518 0.000001000.00000 199 D111 -0.10542 0.06384 0.000001000.00000 200 D112 -0.15092 0.05876 0.000001000.00000 201 D113 0.08472 -0.04392 0.000001000.00000 202 D114 0.03923 -0.04900 0.000001000.00000 203 D115 -0.00078 0.00391 0.000001000.00000 204 D116 0.10423 -0.05284 0.000001000.00000 RFO step: Lambda0=1.509696965D-05 Lambda=-1.19800311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05975772 RMS(Int)= 0.00251627 Iteration 2 RMS(Cart)= 0.00280263 RMS(Int)= 0.00092673 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00092673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64959 -0.00790 0.00000 -0.03970 -0.03990 2.60968 R2 2.63522 0.00118 0.00000 0.01915 0.02028 2.65550 R3 2.07946 -0.00013 0.00000 0.00139 0.00139 2.08085 R4 2.82279 -0.00108 0.00000 -0.00870 -0.00923 2.81356 R5 4.09033 -0.00169 0.00000 -0.07188 -0.07276 4.01757 R6 2.08299 -0.00082 0.00000 0.00190 0.00190 2.08489 R7 4.53641 -0.00095 0.00000 -0.05059 -0.05028 4.48613 R8 2.87939 -0.00159 0.00000 -0.00527 -0.00582 2.87357 R9 2.12677 0.00005 0.00000 -0.00010 -0.00010 2.12667 R10 2.12211 0.00003 0.00000 0.00067 0.00067 2.12278 R11 2.80723 0.00234 0.00000 0.01310 0.01217 2.81940 R12 2.12969 0.00008 0.00000 -0.00031 -0.00031 2.12938 R13 2.11792 0.00062 0.00000 0.00865 0.00905 2.12697 R14 2.63681 -0.00116 0.00000 -0.01303 -0.01179 2.62502 R15 4.11070 -0.00211 0.00000 0.00760 0.00688 4.11758 R16 2.08232 0.00003 0.00000 0.00008 0.00008 2.08239 R17 4.56227 -0.00050 0.00000 -0.01164 -0.01230 4.54997 R18 2.07976 0.00012 0.00000 -0.00004 -0.00004 2.07972 R19 2.81733 -0.00062 0.00000 0.00420 0.00432 2.82165 R20 2.67073 -0.00351 0.00000 -0.02437 -0.02506 2.64567 R21 2.06739 -0.00019 0.00000 -0.00606 -0.00545 2.06193 R22 2.65746 0.00131 0.00000 0.00756 0.00778 2.66524 R23 2.30631 0.00068 0.00000 -0.00040 -0.00040 2.30591 R24 2.66001 0.00077 0.00000 0.01000 0.01001 2.67002 R25 2.81458 -0.00099 0.00000 -0.01236 -0.01257 2.80202 R26 2.30683 0.00045 0.00000 0.00006 0.00006 2.30688 R27 2.05624 0.00250 0.00000 0.01890 0.01962 2.07586 R28 4.34040 0.00016 0.00000 0.00810 0.00946 4.34986 A1 2.06418 0.00114 0.00000 -0.00173 -0.00362 2.06056 A2 2.10297 -0.00061 0.00000 0.00704 0.00777 2.11074 A3 2.10457 -0.00052 0.00000 -0.00925 -0.00859 2.09598 A4 2.08682 0.00163 0.00000 0.04738 0.04824 2.13506 A5 1.69751 -0.00054 0.00000 -0.04109 -0.04126 1.65625 A6 2.10555 -0.00088 0.00000 -0.03429 -0.03502 2.07053 A7 2.16463 -0.00052 0.00000 -0.04571 -0.04902 2.11561 A8 1.64026 0.00038 0.00000 0.02745 0.02666 1.66692 A9 2.02272 -0.00065 0.00000 -0.00905 -0.00897 2.01376 A10 1.46168 -0.00015 0.00000 0.05095 0.05085 1.51253 A11 1.71852 -0.00003 0.00000 0.00720 0.00690 1.72543 A12 1.40538 0.00010 0.00000 -0.01949 -0.01950 1.38588 A13 1.98690 -0.00011 0.00000 -0.01499 -0.01666 1.97024 A14 1.88165 -0.00001 0.00000 0.00616 0.00760 1.88924 A15 1.91608 0.00001 0.00000 -0.00040 -0.00083 1.91525 A16 1.90361 0.00002 0.00000 0.00409 0.00425 1.90786 A17 1.91528 0.00008 0.00000 0.00489 0.00574 1.92101 A18 1.85542 0.00001 0.00000 0.00137 0.00106 1.85648 A19 1.97797 -0.00090 0.00000 -0.00866 -0.00940 1.96858 A20 1.90152 0.00003 0.00000 -0.00216 -0.00185 1.89968 A21 1.92136 0.00052 0.00000 0.01206 0.01240 1.93377 A22 1.86857 0.00049 0.00000 0.00171 0.00185 1.87042 A23 1.93165 -0.00001 0.00000 -0.00451 -0.00496 1.92669 A24 1.85787 -0.00009 0.00000 0.00187 0.00230 1.86018 A25 2.06906 0.00016 0.00000 0.01715 0.01714 2.08620 A26 1.66566 0.00023 0.00000 0.00188 0.00032 1.66598 A27 2.04320 -0.00032 0.00000 -0.00561 -0.00577 2.03743 A28 1.43845 -0.00018 0.00000 -0.02828 -0.02974 1.40871 A29 1.71104 -0.00098 0.00000 -0.03443 -0.03364 1.67739 A30 2.09432 0.00042 0.00000 0.00451 0.00403 2.09835 A31 2.17842 -0.00031 0.00000 -0.02808 -0.02796 2.15045 A32 1.70132 0.00014 0.00000 -0.00574 -0.00529 1.69603 A33 1.44410 -0.00026 0.00000 0.01512 0.01612 1.46022 A34 2.06597 -0.00139 0.00000 -0.01743 -0.01766 2.04831 A35 2.10021 0.00075 0.00000 0.00247 0.00237 2.10258 A36 2.10677 0.00063 0.00000 0.01218 0.01223 2.11900 A37 1.78402 -0.00068 0.00000 0.04217 0.04365 1.82766 A38 1.86836 0.00004 0.00000 -0.02253 -0.02467 1.84368 A39 1.54561 0.00034 0.00000 0.00860 0.00906 1.55467 A40 1.86378 0.00069 0.00000 -0.00125 -0.00142 1.86236 A41 2.09313 -0.00030 0.00000 -0.01790 -0.01913 2.07399 A42 2.20257 -0.00031 0.00000 0.00515 0.00657 2.20913 A43 1.90584 -0.00060 0.00000 -0.00414 -0.00487 1.90098 A44 2.35078 -0.00013 0.00000 -0.00249 -0.00219 2.34860 A45 2.02656 0.00072 0.00000 0.00665 0.00697 2.03353 A46 1.88422 -0.00062 0.00000 -0.00095 -0.00203 1.88219 A47 1.90557 -0.00051 0.00000 -0.00776 -0.00897 1.89660 A48 2.02554 0.00073 0.00000 0.00529 0.00590 2.03144 A49 2.35203 -0.00022 0.00000 0.00248 0.00308 2.35510 A50 1.88340 0.00021 0.00000 0.01536 0.01366 1.89707 A51 1.70844 -0.00037 0.00000 -0.02137 -0.02025 1.68818 A52 1.55236 0.00016 0.00000 -0.01438 -0.01441 1.53795 A53 1.86508 0.00105 0.00000 0.01586 0.01531 1.88038 A54 2.20218 -0.00039 0.00000 -0.00076 0.00002 2.20220 A55 2.11672 -0.00073 0.00000 -0.00627 -0.00644 2.11028 A56 1.67925 -0.00018 0.00000 -0.04796 -0.05084 1.62841 A57 1.12295 -0.00041 0.00000 -0.01292 -0.01354 1.10941 A58 1.12176 -0.00083 0.00000 0.00858 0.00840 1.13016 A59 0.94839 0.00068 0.00000 0.00363 0.00327 0.95166 A60 1.86870 -0.00018 0.00000 0.06426 0.06092 1.92962 D1 0.58804 0.00004 0.00000 -0.03705 -0.03767 0.55037 D2 -1.13607 -0.00044 0.00000 -0.05502 -0.05338 -1.18945 D3 -2.95739 0.00019 0.00000 -0.02746 -0.02762 -2.98501 D4 -1.21681 -0.00073 0.00000 -0.11455 -0.11141 -1.32822 D5 -2.71473 0.00008 0.00000 -0.06547 -0.06704 -2.78177 D6 1.84434 -0.00040 0.00000 -0.08345 -0.08275 1.76160 D7 0.02302 0.00023 0.00000 -0.05589 -0.05699 -0.03397 D8 1.76360 -0.00069 0.00000 -0.14298 -0.14078 1.62283 D9 -0.03061 0.00010 0.00000 -0.00827 -0.00851 -0.03912 D10 2.95890 0.00006 0.00000 -0.02776 -0.02846 2.93043 D11 -3.01087 0.00007 0.00000 0.01862 0.01903 -2.99184 D12 -0.02136 0.00003 0.00000 -0.00087 -0.00092 -0.02228 D13 -0.47583 0.00006 0.00000 0.08542 0.08555 -0.39028 D14 1.63846 0.00001 0.00000 0.08535 0.08556 1.72402 D15 -2.63057 0.00002 0.00000 0.09016 0.09059 -2.53998 D16 1.28115 -0.00005 0.00000 0.06224 0.06258 1.34374 D17 -2.88775 -0.00011 0.00000 0.06217 0.06260 -2.82515 D18 -0.87358 -0.00009 0.00000 0.06698 0.06763 -0.80595 D19 3.05105 0.00000 0.00000 0.08278 0.08223 3.13327 D20 -1.11785 -0.00005 0.00000 0.08271 0.08224 -1.03561 D21 0.89631 -0.00004 0.00000 0.08752 0.08727 0.98358 D22 1.71986 -0.00019 0.00000 0.07600 0.07627 1.79613 D23 -2.44904 -0.00025 0.00000 0.07593 0.07629 -2.37275 D24 -0.43488 -0.00023 0.00000 0.08074 0.08132 -0.35356 D25 -0.89396 0.00026 0.00000 0.10018 0.10068 -0.79328 D26 1.06175 0.00075 0.00000 0.10840 0.10786 1.16961 D27 -2.99434 0.00055 0.00000 0.11244 0.11309 -2.88125 D28 -2.99701 -0.00139 0.00000 0.05307 0.05356 -2.94346 D29 -1.04130 -0.00090 0.00000 0.06128 0.06074 -0.98056 D30 1.18580 -0.00110 0.00000 0.06533 0.06597 1.25177 D31 1.24533 -0.00080 0.00000 0.05567 0.05590 1.30123 D32 -3.08215 -0.00031 0.00000 0.06388 0.06309 -3.01906 D33 -0.85505 -0.00051 0.00000 0.06793 0.06832 -0.78673 D34 0.17653 0.00062 0.00000 0.13066 0.12806 0.30458 D35 -1.94692 -0.00115 0.00000 0.04806 0.04836 -1.89856 D36 2.28332 -0.00049 0.00000 0.06584 0.06631 2.34963 D37 -0.13332 0.00003 0.00000 -0.08239 -0.08132 -0.21464 D38 1.94487 0.00009 0.00000 -0.08719 -0.08614 1.85873 D39 -2.30712 0.00030 0.00000 -0.07939 -0.07737 -2.38449 D40 -2.23531 0.00010 0.00000 -0.08328 -0.08303 -2.31834 D41 -0.15713 0.00017 0.00000 -0.08808 -0.08784 -0.24497 D42 1.87407 0.00037 0.00000 -0.08028 -0.07908 1.79500 D43 2.02186 0.00003 0.00000 -0.08999 -0.09001 1.93184 D44 -2.18315 0.00009 0.00000 -0.09480 -0.09482 -2.27797 D45 -0.15194 0.00030 0.00000 -0.08699 -0.08606 -0.23800 D46 0.67608 -0.00077 0.00000 0.03930 0.03915 0.71524 D47 -1.10794 0.00019 0.00000 0.07442 0.07452 -1.03342 D48 -2.87545 -0.00003 0.00000 0.08107 0.08151 -2.79394 D49 -1.51743 -0.00035 0.00000 0.08424 0.08519 -1.43224 D50 -1.42095 -0.00060 0.00000 0.04608 0.04585 -1.37509 D51 3.07821 0.00037 0.00000 0.08120 0.08122 -3.12375 D52 1.31070 0.00015 0.00000 0.08785 0.08821 1.39891 D53 2.66872 -0.00017 0.00000 0.09102 0.09189 2.76061 D54 2.84430 -0.00076 0.00000 0.04525 0.04466 2.88896 D55 1.06028 0.00020 0.00000 0.08036 0.08003 1.14031 D56 -0.70724 -0.00002 0.00000 0.08701 0.08702 -0.62022 D57 0.65078 -0.00034 0.00000 0.09019 0.09070 0.74149 D58 1.51230 -0.00026 0.00000 -0.09196 -0.09187 1.42043 D59 -0.68793 0.00052 0.00000 -0.08633 -0.08516 -0.77309 D60 -2.71252 0.00000 0.00000 -0.08709 -0.08611 -2.79863 D61 -0.61605 0.00056 0.00000 0.01387 0.01423 -0.60182 D62 2.67823 0.00058 0.00000 0.03432 0.03530 2.71353 D63 1.14154 0.00030 0.00000 0.00030 -0.00126 1.14028 D64 -1.84737 0.00032 0.00000 0.02075 0.01982 -1.82755 D65 2.94777 -0.00003 0.00000 -0.02685 -0.02743 2.92034 D66 -0.04114 0.00000 0.00000 -0.00639 -0.00636 -0.04750 D67 1.15136 0.00022 0.00000 -0.03121 -0.03265 1.11871 D68 -1.83755 0.00024 0.00000 -0.01075 -0.01158 -1.84913 D69 1.16540 -0.00011 0.00000 0.06573 0.06630 1.23170 D70 3.09644 0.00094 0.00000 0.07859 0.07836 -3.10838 D71 -1.06711 0.00019 0.00000 0.06873 0.06896 -0.99815 D72 -0.92698 -0.00014 0.00000 0.05427 0.05483 -0.87215 D73 1.00406 0.00091 0.00000 0.06712 0.06689 1.07095 D74 3.12370 0.00017 0.00000 0.05726 0.05749 -3.10200 D75 -3.05373 -0.00037 0.00000 0.05934 0.05952 -2.99421 D76 -1.12269 0.00068 0.00000 0.07220 0.07158 -1.05110 D77 0.99695 -0.00007 0.00000 0.06234 0.06218 1.05913 D78 2.06665 0.00019 0.00000 0.06339 0.06316 2.12982 D79 -0.34734 0.00024 0.00000 -0.04335 -0.04257 -0.38991 D80 -0.02158 0.00020 0.00000 0.06938 0.06864 0.04706 D81 -2.43558 0.00026 0.00000 -0.03736 -0.03709 -2.47267 D82 -2.14541 -0.00004 0.00000 0.06042 0.05987 -2.08554 D83 1.72378 0.00001 0.00000 -0.04633 -0.04586 1.67791 D84 1.97366 0.00006 0.00000 -0.01752 -0.01909 1.95457 D85 -1.16593 -0.00022 0.00000 -0.03521 -0.03616 -1.20209 D86 0.01453 0.00005 0.00000 -0.00968 -0.00951 0.00502 D87 -3.12506 -0.00024 0.00000 -0.02737 -0.02658 3.13154 D88 -2.64368 -0.00002 0.00000 0.01306 0.01175 -2.63193 D89 0.49991 -0.00031 0.00000 -0.00463 -0.00531 0.49460 D90 -0.07944 0.00018 0.00000 -0.08870 -0.08898 -0.16843 D91 -1.90150 0.00008 0.00000 -0.07731 -0.07807 -1.97957 D92 1.70532 0.00037 0.00000 -0.09565 -0.09702 1.60830 D93 1.82099 -0.00028 0.00000 -0.05118 -0.05096 1.77003 D94 -0.00107 -0.00038 0.00000 -0.03979 -0.04005 -0.04112 D95 -2.67744 -0.00008 0.00000 -0.05813 -0.05899 -2.73643 D96 -1.84322 -0.00017 0.00000 -0.08425 -0.08391 -1.92713 D97 2.61791 -0.00027 0.00000 -0.07286 -0.07300 2.54491 D98 -0.05846 0.00003 0.00000 -0.09120 -0.09194 -0.15040 D99 -1.80261 0.00062 0.00000 -0.05195 -0.05319 -1.85580 D100 1.92303 0.00024 0.00000 -0.02057 -0.02262 1.90041 D101 -0.02249 0.00033 0.00000 0.05817 0.05753 0.03504 D102 3.11752 0.00056 0.00000 0.07217 0.07112 -3.09455 D103 0.02182 -0.00057 0.00000 -0.08325 -0.08221 -0.06039 D104 -3.12842 -0.00023 0.00000 -0.08299 -0.08173 3.07303 D105 -1.95863 0.00021 0.00000 0.06445 0.06595 -1.89268 D106 -0.01269 0.00058 0.00000 0.07715 0.07689 0.06420 D107 2.69134 0.00039 0.00000 0.09576 0.09629 2.78764 D108 1.19390 -0.00022 0.00000 0.06411 0.06535 1.25925 D109 3.13984 0.00015 0.00000 0.07681 0.07629 -3.06706 D110 -0.43931 -0.00005 0.00000 0.09542 0.09569 -0.34362 D111 -1.94719 -0.00029 0.00000 -0.00807 -0.00611 -1.95331 D112 -1.34645 0.00005 0.00000 -0.07490 -0.07552 -1.42197 D113 1.72072 -0.00039 0.00000 -0.03430 -0.03275 1.68797 D114 2.32147 -0.00006 0.00000 -0.10113 -0.10216 2.21931 D115 0.46664 -0.00009 0.00000 0.05609 0.05473 0.52137 D116 -0.21074 0.00023 0.00000 0.13330 0.13440 -0.07633 Item Value Threshold Converged? Maximum Force 0.007897 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.223533 0.001800 NO RMS Displacement 0.059914 0.001200 NO Predicted change in Energy=-7.616514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409123 -0.697383 0.527050 2 6 0 1.429245 -1.348654 -0.138020 3 6 0 2.778468 -0.744150 -0.313818 4 6 0 2.766385 0.772224 -0.200806 5 6 0 1.388321 1.343127 -0.231849 6 6 0 0.367371 0.705702 0.461656 7 6 0 0.726937 -0.848875 -2.081444 8 6 0 -0.740402 -1.121626 -2.036301 9 8 0 -1.435930 0.102055 -2.125904 10 6 0 -0.480994 1.133030 -2.272591 11 6 0 0.875110 0.538984 -2.190855 12 1 0 -0.444926 -1.256478 0.939990 13 1 0 1.389282 -2.448121 -0.220436 14 1 0 3.460852 -1.170575 0.472952 15 1 0 3.206386 -1.053337 -1.305358 16 1 0 3.226566 1.067424 0.784494 17 1 0 3.402006 1.237934 -1.004514 18 1 0 1.299429 2.409904 -0.493360 19 1 0 -0.524199 1.253931 0.801854 20 1 0 1.390753 -1.608402 -2.497410 21 8 0 -1.421669 -2.130790 -1.956081 22 8 0 -0.920163 2.259715 -2.439752 23 1 0 1.748241 1.067883 -2.596571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380985 0.000000 3 C 2.514566 1.488870 0.000000 4 C 2.871621 2.507990 1.520628 0.000000 5 C 2.387140 2.693727 2.509174 1.491963 0.000000 6 C 1.405229 2.389051 2.918359 2.489689 1.389100 7 C 2.632146 2.126009 2.710028 3.213116 2.943349 8 C 2.841155 2.891778 3.935973 4.387855 3.723240 9 O 3.328887 3.776966 4.664855 4.670608 3.619958 10 C 3.461316 3.790009 4.240837 3.868843 2.775447 11 C 3.022045 2.843304 2.965211 2.755289 2.178930 12 H 1.101139 2.164052 3.496396 3.966052 3.389977 13 H 2.141151 1.103276 2.200472 3.502489 3.791266 14 H 3.088670 2.128949 1.125385 2.170416 3.333290 15 H 3.362901 2.146654 1.123327 2.178603 3.193873 16 H 3.334488 3.149417 2.165382 1.126821 2.118516 17 H 3.879238 3.366457 2.189638 1.125542 2.159398 18 H 3.389559 3.777549 3.488244 2.218004 1.101954 19 H 2.180421 3.387146 4.018042 3.473516 2.175829 20 H 3.307705 2.373958 2.727776 3.582476 3.720793 21 O 3.401822 3.470561 4.718151 5.389646 4.789271 22 O 4.394695 4.882419 5.217535 4.562471 3.323262 23 H 3.829674 3.462063 3.091245 2.619870 2.407739 6 7 8 9 10 6 C 0.000000 7 C 3.002225 0.000000 8 C 3.287260 1.493156 0.000000 9 O 3.211191 2.363099 1.410385 0.000000 10 C 2.894553 2.328859 2.281798 1.412915 0.000000 11 C 2.705810 1.400029 2.321937 2.352877 1.482764 12 H 2.176874 3.266261 2.993961 3.496771 4.003964 13 H 3.384694 2.541582 3.097178 4.256293 4.531437 14 H 3.618034 3.755359 4.893800 5.687892 5.327547 15 H 3.778434 2.606105 4.014484 4.853795 4.394601 16 H 2.900011 4.258398 5.337196 5.580432 4.805838 17 H 3.412027 3.559571 4.877669 5.094444 4.086161 18 H 2.164507 3.670068 4.360422 3.933644 2.822406 19 H 1.100539 3.781606 3.707444 3.275644 3.077125 20 H 3.893387 1.091129 2.234143 3.324729 3.327076 21 O 4.134223 2.505100 1.220234 2.239339 3.411388 22 O 3.534242 3.536192 3.410067 2.240538 1.220750 23 H 3.375015 2.232125 3.361725 3.360549 2.253596 11 12 13 14 15 11 C 0.000000 12 H 3.842963 0.000000 13 H 3.615207 2.476070 0.000000 14 H 4.087117 3.934540 2.530674 0.000000 15 H 2.958791 4.291263 2.534630 1.800245 0.000000 16 H 3.829007 4.347937 4.092012 2.271693 2.977502 17 H 2.877697 4.980168 4.272334 2.826178 2.319202 18 H 2.561616 4.305766 4.866515 4.292475 4.036071 19 H 3.380166 2.515456 4.290883 4.676220 4.866323 20 H 2.229604 3.912709 2.426879 3.646923 2.241787 21 O 3.529590 3.178942 3.318826 5.537258 4.796169 22 O 2.499173 4.900216 5.694086 6.280448 5.412169 23 H 1.098498 4.766539 4.258774 4.167217 2.879756 16 17 18 19 20 16 H 0.000000 17 H 1.805658 0.000000 18 H 2.673765 2.460817 0.000000 19 H 3.755439 4.321840 2.517831 0.000000 20 H 4.615317 3.791505 4.491252 4.769187 0.000000 21 O 6.272592 5.960002 5.491978 4.457353 2.911296 22 O 5.386342 4.667450 2.955941 3.417075 4.506217 23 H 3.690128 2.301847 2.534945 4.092418 2.701876 21 22 23 21 O 0.000000 22 O 4.445444 0.000000 23 H 4.548633 2.926676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859213 -0.880631 -1.337204 2 6 0 -1.351469 -1.375349 -0.145542 3 6 0 -2.384283 -0.655545 0.649386 4 6 0 -2.433007 0.833575 0.345317 5 6 0 -1.260774 1.299416 -0.451437 6 6 0 -0.785828 0.513891 -1.494018 7 6 0 0.299542 -0.716110 1.020425 8 6 0 1.503304 -1.101461 0.225457 9 8 0 2.137133 0.068955 -0.240991 10 6 0 1.419460 1.178548 0.259085 11 6 0 0.237878 0.682475 1.004984 12 1 0 -0.370608 -1.544740 -2.067088 13 1 0 -1.275073 -2.458656 0.048951 14 1 0 -3.386494 -1.114642 0.422903 15 1 0 -2.201515 -0.819297 1.745581 16 1 0 -3.356207 1.050763 -0.263170 17 1 0 -2.525342 1.432330 1.293901 18 1 0 -1.041398 2.379008 -0.425788 19 1 0 -0.223934 0.952360 -2.332592 20 1 0 -0.030608 -1.372594 1.827018 21 8 0 2.028127 -2.161507 -0.074264 22 8 0 1.880770 2.280718 0.008794 23 1 0 -0.270714 1.317289 1.743254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649403 0.8611073 0.6521690 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 469.2942715162 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.015765 0.005829 -0.002168 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495854730723E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008921244 0.013189608 0.007129565 2 6 0.005962776 -0.013441180 -0.002375163 3 6 0.001409556 0.001279365 -0.000076117 4 6 -0.000236206 0.002382256 -0.001054866 5 6 0.001934979 0.003272927 0.000258732 6 6 -0.000634815 -0.005994560 0.001725029 7 6 -0.002433621 -0.005532949 -0.003803134 8 6 -0.001844565 0.001770679 0.001016564 9 8 0.000963413 -0.000829465 -0.001964475 10 6 -0.003281756 -0.001056287 0.001848315 11 6 0.007439504 0.010422651 -0.005727997 12 1 0.000430736 0.000159618 0.000669672 13 1 0.000726078 -0.001321204 -0.000971640 14 1 -0.000372671 0.000260193 0.000260816 15 1 0.000340525 0.000006554 0.000209154 16 1 0.000199182 0.000648401 -0.000474746 17 1 -0.001729031 -0.002189129 0.001313530 18 1 0.000530999 0.000543917 0.000833335 19 1 0.000468681 -0.000298925 -0.000194034 20 1 0.002858970 -0.001342059 0.000208579 21 8 -0.000220258 0.000834540 0.000072390 22 8 -0.000354759 -0.000801992 0.000553175 23 1 -0.003236473 -0.001962958 0.000543313 ------------------------------------------------------------------- Cartesian Forces: Max 0.013441180 RMS 0.003630150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013047935 RMS 0.001384373 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 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 --- -0.04033 -0.00146 0.00324 0.00604 0.00785 Eigenvalues --- 0.00821 0.00970 0.01180 0.01490 0.01651 Eigenvalues --- 0.01879 0.01908 0.02113 0.02292 0.02456 Eigenvalues --- 0.02569 0.02963 0.03082 0.03289 0.03363 Eigenvalues --- 0.03462 0.03541 0.03697 0.03882 0.03941 Eigenvalues --- 0.04311 0.04364 0.05146 0.05831 0.06713 Eigenvalues --- 0.07202 0.07954 0.09487 0.09858 0.09980 Eigenvalues --- 0.11000 0.13754 0.13767 0.15654 0.20594 Eigenvalues --- 0.24855 0.25627 0.26801 0.28518 0.29310 Eigenvalues --- 0.31182 0.31676 0.32283 0.32785 0.33233 Eigenvalues --- 0.34228 0.35490 0.35741 0.36094 0.36502 Eigenvalues --- 0.37420 0.39182 0.41864 0.48886 0.52477 Eigenvalues --- 0.63937 1.16279 1.173201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 D5 1 0.46042 0.40561 0.20670 0.17448 -0.16196 D96 R7 A57 D88 D62 1 0.16124 0.15763 0.15560 -0.15030 0.13821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04991 -0.08100 0.00105 -0.04033 2 R2 -0.02415 0.07008 -0.00037 -0.00146 3 R3 -0.00310 0.00202 0.00003 0.00324 4 R4 0.01590 -0.02473 -0.00084 0.00604 5 R5 -0.30753 0.46042 -0.00126 0.00785 6 R6 0.00615 -0.00720 0.00059 0.00821 7 R7 -0.00586 0.15763 -0.00053 0.00970 8 R8 -0.02968 0.00248 0.00095 0.01180 9 R9 -0.00252 0.00283 0.00054 0.01490 10 R10 -0.00170 -0.00108 -0.00024 0.01651 11 R11 0.01368 -0.02814 0.00120 0.01879 12 R12 -0.00312 0.00439 0.00021 0.01908 13 R13 0.00461 0.01013 0.00054 0.02113 14 R14 0.04876 -0.09388 -0.00022 0.02292 15 R15 -0.34798 0.40561 0.00097 0.02456 16 R16 0.00671 -0.00733 0.00164 0.02569 17 R17 -0.00656 0.20670 0.00069 0.02963 18 R18 -0.00285 0.00498 -0.00229 0.03082 19 R19 0.01649 0.00307 -0.00048 0.03289 20 R20 0.12317 -0.07598 0.00035 0.03363 21 R21 0.01390 -0.02347 -0.00172 0.03462 22 R22 -0.03235 -0.00917 0.00057 0.03541 23 R23 -0.00020 -0.00199 0.00110 0.03697 24 R24 -0.03203 0.00114 0.00009 0.03882 25 R25 0.02179 0.01572 -0.00177 0.03941 26 R26 -0.00041 -0.00231 -0.00102 0.04311 27 R27 0.00576 -0.04598 -0.00149 0.04364 28 R28 0.16955 0.10268 -0.00021 0.05146 29 A1 -0.01597 0.01336 0.00059 0.05831 30 A2 -0.00228 0.01762 0.00164 0.06713 31 A3 0.02619 -0.03493 0.00110 0.07202 32 A4 -0.03052 0.02429 0.00068 0.07954 33 A5 0.02794 -0.06192 0.00165 0.09487 34 A6 -0.00570 0.02951 0.00068 0.09858 35 A7 0.03846 -0.08832 -0.00137 0.09980 36 A8 0.05533 -0.04727 -0.00129 0.11000 37 A9 -0.01219 0.00256 -0.00092 0.13754 38 A10 0.03755 -0.02770 0.00007 0.13767 39 A11 0.04467 -0.03875 -0.00243 0.15654 40 A12 0.04895 -0.02890 0.00748 0.20594 41 A13 0.00191 0.01321 -0.00196 0.24855 42 A14 0.00136 -0.00676 -0.00181 0.25627 43 A15 -0.00734 -0.00235 -0.00317 0.26801 44 A16 -0.00474 -0.01929 -0.00369 0.28518 45 A17 0.00203 0.01395 -0.00516 0.29310 46 A18 0.00710 -0.00004 -0.00035 0.31182 47 A19 -0.00699 0.01937 0.00142 0.31676 48 A20 -0.00128 -0.00911 -0.00100 0.32283 49 A21 0.01218 0.00015 -0.00444 0.32785 50 A22 0.00898 -0.01101 -0.00317 0.33233 51 A23 -0.01730 0.00784 0.00237 0.34228 52 A24 0.00526 -0.00964 -0.00027 0.35490 53 A25 -0.02348 0.02653 0.00065 0.35741 54 A26 0.05331 -0.03024 0.00085 0.36094 55 A27 -0.00592 -0.01181 -0.00193 0.36502 56 A28 0.06479 -0.00941 -0.00167 0.37420 57 A29 0.03060 -0.04670 -0.00362 0.39182 58 A30 -0.01839 0.02930 -0.00161 0.41864 59 A31 0.03627 -0.08222 0.01263 0.48886 60 A32 0.04542 -0.04166 0.00239 0.52477 61 A33 0.02534 -0.02997 0.00201 0.63937 62 A34 -0.01230 0.02149 0.00000 1.16279 63 A35 0.02382 -0.03707 -0.00070 1.17320 64 A36 -0.00479 0.01101 0.000001000.00000 65 A37 -0.03771 -0.03323 0.000001000.00000 66 A38 0.01250 -0.01481 0.000001000.00000 67 A39 0.14141 -0.13044 0.000001000.00000 68 A40 -0.03107 0.02556 0.000001000.00000 69 A41 0.01462 0.03009 0.000001000.00000 70 A42 -0.05439 0.04722 0.000001000.00000 71 A43 0.03624 -0.00794 0.000001000.00000 72 A44 -0.01937 0.00730 0.000001000.00000 73 A45 -0.01719 0.00101 0.000001000.00000 74 A46 -0.00412 -0.01292 0.000001000.00000 75 A47 0.03918 0.00575 0.000001000.00000 76 A48 -0.01743 -0.00290 0.000001000.00000 77 A49 -0.02177 -0.00287 0.000001000.00000 78 A50 0.00069 -0.01575 0.000001000.00000 79 A51 0.01308 -0.00217 0.000001000.00000 80 A52 0.16014 -0.07173 0.000001000.00000 81 A53 -0.04120 -0.01003 0.000001000.00000 82 A54 -0.06164 0.04333 0.000001000.00000 83 A55 0.02166 0.00994 0.000001000.00000 84 A56 0.00570 0.02007 0.000001000.00000 85 A57 -0.14675 0.15560 0.000001000.00000 86 A58 -0.16500 0.10756 0.000001000.00000 87 A59 -0.01928 -0.03839 0.000001000.00000 88 A60 -0.17670 0.06272 0.000001000.00000 89 D1 0.10178 -0.13469 0.000001000.00000 90 D2 0.02302 -0.04206 0.000001000.00000 91 D3 -0.04374 0.03246 0.000001000.00000 92 D4 0.03995 -0.03920 0.000001000.00000 93 D5 0.15167 -0.16196 0.000001000.00000 94 D6 0.07291 -0.06933 0.000001000.00000 95 D7 0.00615 0.00519 0.000001000.00000 96 D8 0.08984 -0.06647 0.000001000.00000 97 D9 0.00841 0.01086 0.000001000.00000 98 D10 0.05102 -0.01716 0.000001000.00000 99 D11 -0.03786 0.03200 0.000001000.00000 100 D12 0.00475 0.00398 0.000001000.00000 101 D13 -0.12796 0.12775 0.000001000.00000 102 D14 -0.13177 0.10722 0.000001000.00000 103 D15 -0.12651 0.10214 0.000001000.00000 104 D16 -0.06421 0.02725 0.000001000.00000 105 D17 -0.06802 0.00671 0.000001000.00000 106 D18 -0.06276 0.00163 0.000001000.00000 107 D19 0.01166 -0.03983 0.000001000.00000 108 D20 0.00785 -0.06036 0.000001000.00000 109 D21 0.01311 -0.06545 0.000001000.00000 110 D22 -0.06412 0.00688 0.000001000.00000 111 D23 -0.06794 -0.01365 0.000001000.00000 112 D24 -0.06268 -0.01874 0.000001000.00000 113 D25 0.01048 0.01055 0.000001000.00000 114 D26 -0.03461 0.01940 0.000001000.00000 115 D27 -0.04125 0.02176 0.000001000.00000 116 D28 0.02762 0.00425 0.000001000.00000 117 D29 -0.01747 0.01309 0.000001000.00000 118 D30 -0.02412 0.01545 0.000001000.00000 119 D31 0.01947 0.01940 0.000001000.00000 120 D32 -0.02563 0.02825 0.000001000.00000 121 D33 -0.03227 0.03061 0.000001000.00000 122 D34 -0.04211 0.01052 0.000001000.00000 123 D35 -0.04556 0.03317 0.000001000.00000 124 D36 -0.01628 0.01934 0.000001000.00000 125 D37 0.04679 -0.01375 0.000001000.00000 126 D38 0.05282 -0.02157 0.000001000.00000 127 D39 0.06544 -0.03865 0.000001000.00000 128 D40 0.04712 -0.00040 0.000001000.00000 129 D41 0.05314 -0.00822 0.000001000.00000 130 D42 0.06577 -0.02530 0.000001000.00000 131 D43 0.04013 0.00290 0.000001000.00000 132 D44 0.04616 -0.00492 0.000001000.00000 133 D45 0.05878 -0.02200 0.000001000.00000 134 D46 0.05509 -0.10110 0.000001000.00000 135 D47 -0.00753 -0.03398 0.000001000.00000 136 D48 -0.08632 0.03172 0.000001000.00000 137 D49 -0.01988 -0.00477 0.000001000.00000 138 D50 0.05491 -0.09409 0.000001000.00000 139 D51 -0.00771 -0.02697 0.000001000.00000 140 D52 -0.08650 0.03872 0.000001000.00000 141 D53 -0.02006 0.00224 0.000001000.00000 142 D54 0.05266 -0.08055 0.000001000.00000 143 D55 -0.00997 -0.01343 0.000001000.00000 144 D56 -0.08876 0.05226 0.000001000.00000 145 D57 -0.02232 0.01577 0.000001000.00000 146 D58 0.03969 -0.00677 0.000001000.00000 147 D59 0.05256 -0.03773 0.000001000.00000 148 D60 0.04786 -0.02332 0.000001000.00000 149 D61 -0.08542 0.10489 0.000001000.00000 150 D62 -0.13143 0.13821 0.000001000.00000 151 D63 -0.00986 0.04735 0.000001000.00000 152 D64 -0.05587 0.08067 0.000001000.00000 153 D65 0.05840 -0.02388 0.000001000.00000 154 D66 0.01239 0.00944 0.000001000.00000 155 D67 0.01022 0.05660 0.000001000.00000 156 D68 -0.03580 0.08992 0.000001000.00000 157 D69 -0.04905 0.01579 0.000001000.00000 158 D70 -0.08829 -0.00008 0.000001000.00000 159 D71 -0.04719 0.00141 0.000001000.00000 160 D72 -0.04003 0.00230 0.000001000.00000 161 D73 -0.07928 -0.01357 0.000001000.00000 162 D74 -0.03817 -0.01208 0.000001000.00000 163 D75 -0.03688 -0.00939 0.000001000.00000 164 D76 -0.07613 -0.02526 0.000001000.00000 165 D77 -0.03502 -0.02377 0.000001000.00000 166 D78 -0.02356 -0.00562 0.000001000.00000 167 D79 0.01685 -0.00938 0.000001000.00000 168 D80 -0.04441 -0.01666 0.000001000.00000 169 D81 -0.00400 -0.02042 0.000001000.00000 170 D82 -0.04986 -0.00844 0.000001000.00000 171 D83 -0.00944 -0.01221 0.000001000.00000 172 D84 -0.00571 0.01434 0.000001000.00000 173 D85 -0.03331 0.04727 0.000001000.00000 174 D86 0.00892 0.03484 0.000001000.00000 175 D87 -0.01868 0.06777 0.000001000.00000 176 D88 0.14520 -0.15030 0.000001000.00000 177 D89 0.11760 -0.11737 0.000001000.00000 178 D90 0.03415 -0.00229 0.000001000.00000 179 D91 0.03662 0.01095 0.000001000.00000 180 D92 0.21783 -0.08936 0.000001000.00000 181 D93 -0.01577 -0.03537 0.000001000.00000 182 D94 -0.01330 -0.02213 0.000001000.00000 183 D95 0.16791 -0.12244 0.000001000.00000 184 D96 -0.13889 0.16124 0.000001000.00000 185 D97 -0.13642 0.17448 0.000001000.00000 186 D98 0.04479 0.07417 0.000001000.00000 187 D99 -0.03916 0.10810 0.000001000.00000 188 D100 0.11308 -0.10917 0.000001000.00000 189 D101 0.00080 -0.03294 0.000001000.00000 190 D102 0.02290 -0.05924 0.000001000.00000 191 D103 -0.01126 0.01936 0.000001000.00000 192 D104 -0.01413 0.01703 0.000001000.00000 193 D105 0.02050 0.02331 0.000001000.00000 194 D106 0.01579 0.00286 0.000001000.00000 195 D107 -0.17829 0.10744 0.000001000.00000 196 D108 0.02399 0.02624 0.000001000.00000 197 D109 0.01928 0.00579 0.000001000.00000 198 D110 -0.17480 0.11037 0.000001000.00000 199 D111 -0.10903 0.06431 0.000001000.00000 200 D112 -0.12291 0.05897 0.000001000.00000 201 D113 0.11199 -0.04513 0.000001000.00000 202 D114 0.09810 -0.05047 0.000001000.00000 203 D115 -0.01574 0.00443 0.000001000.00000 204 D116 0.04396 -0.04254 0.000001000.00000 RFO step: Lambda0=2.727360045D-05 Lambda=-2.35855004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05793113 RMS(Int)= 0.00242064 Iteration 2 RMS(Cart)= 0.00279266 RMS(Int)= 0.00084590 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00084589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 0.01305 0.00000 0.01548 0.01583 2.62552 R2 2.65550 -0.00398 0.00000 -0.01216 -0.01123 2.64427 R3 2.08085 -0.00016 0.00000 -0.00062 -0.00062 2.08023 R4 2.81356 0.00235 0.00000 0.00325 0.00311 2.81667 R5 4.01757 0.00240 0.00000 0.04941 0.04833 4.06590 R6 2.08489 0.00136 0.00000 -0.00117 -0.00117 2.08372 R7 4.48613 0.00143 0.00000 0.03085 0.03127 4.51740 R8 2.87357 0.00251 0.00000 0.00382 0.00362 2.87719 R9 2.12667 -0.00014 0.00000 0.00060 0.00060 2.12727 R10 2.12278 -0.00006 0.00000 -0.00079 -0.00079 2.12199 R11 2.81940 -0.00069 0.00000 0.00037 -0.00080 2.81860 R12 2.12938 -0.00016 0.00000 -0.00053 -0.00053 2.12885 R13 2.12697 -0.00234 0.00000 -0.00613 -0.00522 2.12175 R14 2.62502 0.00334 0.00000 0.00468 0.00520 2.63022 R15 4.11758 0.00252 0.00000 -0.01673 -0.01734 4.10025 R16 2.08239 0.00029 0.00000 0.00029 0.00029 2.08268 R17 4.54997 0.00078 0.00000 -0.00155 -0.00218 4.54779 R18 2.07972 -0.00059 0.00000 0.00002 0.00002 2.07974 R19 2.82165 0.00134 0.00000 -0.00440 -0.00447 2.81718 R20 2.64567 0.00690 0.00000 0.01238 0.01151 2.65719 R21 2.06193 0.00190 0.00000 0.00215 0.00256 2.06450 R22 2.66524 -0.00124 0.00000 -0.00235 -0.00223 2.66301 R23 2.30591 -0.00056 0.00000 0.00037 0.00037 2.30628 R24 2.67002 -0.00076 0.00000 -0.00543 -0.00528 2.66474 R25 2.80202 0.00222 0.00000 0.00795 0.00793 2.80995 R26 2.30688 -0.00069 0.00000 -0.00016 -0.00016 2.30672 R27 2.07586 -0.00414 0.00000 -0.00846 -0.00807 2.06779 R28 4.34986 -0.00001 0.00000 -0.05189 -0.05058 4.29928 A1 2.06056 -0.00083 0.00000 0.00467 0.00360 2.06416 A2 2.11074 0.00059 0.00000 -0.00403 -0.00357 2.10717 A3 2.09598 0.00022 0.00000 0.00207 0.00247 2.09845 A4 2.13506 -0.00256 0.00000 -0.02706 -0.02670 2.10836 A5 1.65625 0.00050 0.00000 0.02019 0.02062 1.67687 A6 2.07053 0.00150 0.00000 0.01643 0.01607 2.08659 A7 2.11561 0.00098 0.00000 0.03046 0.02852 2.14413 A8 1.66692 -0.00065 0.00000 -0.00988 -0.01122 1.65570 A9 2.01376 0.00105 0.00000 0.00898 0.00931 2.02307 A10 1.51253 -0.00015 0.00000 -0.03902 -0.03960 1.47293 A11 1.72543 0.00008 0.00000 -0.00762 -0.00754 1.71788 A12 1.38588 -0.00023 0.00000 0.02021 0.02093 1.40680 A13 1.97024 0.00029 0.00000 0.01201 0.00976 1.98000 A14 1.88924 -0.00004 0.00000 -0.00950 -0.00802 1.88123 A15 1.91525 -0.00004 0.00000 0.00293 0.00280 1.91805 A16 1.90786 -0.00022 0.00000 -0.00326 -0.00278 1.90508 A17 1.92101 -0.00009 0.00000 -0.00374 -0.00284 1.91817 A18 1.85648 0.00008 0.00000 0.00077 0.00038 1.85687 A19 1.96858 0.00114 0.00000 0.01015 0.00888 1.97746 A20 1.89968 -0.00016 0.00000 0.00140 0.00174 1.90142 A21 1.93377 -0.00049 0.00000 -0.01084 -0.00950 1.92426 A22 1.87042 -0.00053 0.00000 0.00025 0.00078 1.87120 A23 1.92669 -0.00016 0.00000 0.00029 -0.00079 1.92590 A24 1.86018 0.00014 0.00000 -0.00147 -0.00130 1.85887 A25 2.08620 -0.00039 0.00000 -0.00177 -0.00141 2.08479 A26 1.66598 -0.00074 0.00000 -0.00054 -0.00241 1.66357 A27 2.03743 0.00026 0.00000 -0.00256 -0.00272 2.03471 A28 1.40871 -0.00002 0.00000 0.02663 0.02506 1.43377 A29 1.67739 0.00141 0.00000 0.00964 0.01037 1.68777 A30 2.09835 -0.00008 0.00000 -0.00160 -0.00172 2.09663 A31 2.15045 0.00030 0.00000 0.00932 0.00897 2.15943 A32 1.69603 -0.00013 0.00000 0.00671 0.00724 1.70327 A33 1.46022 0.00039 0.00000 -0.02049 -0.01941 1.44081 A34 2.04831 0.00215 0.00000 0.01119 0.01039 2.05870 A35 2.10258 -0.00110 0.00000 -0.00211 -0.00179 2.10079 A36 2.11900 -0.00104 0.00000 -0.00814 -0.00772 2.11128 A37 1.82766 0.00058 0.00000 -0.04675 -0.04553 1.78214 A38 1.84368 -0.00001 0.00000 0.02266 0.02048 1.86416 A39 1.55467 -0.00084 0.00000 -0.00758 -0.00692 1.54775 A40 1.86236 -0.00116 0.00000 0.00247 0.00279 1.86515 A41 2.07399 0.00083 0.00000 0.01922 0.01817 2.09216 A42 2.20913 0.00061 0.00000 -0.00582 -0.00515 2.20399 A43 1.90098 0.00076 0.00000 0.00192 0.00152 1.90250 A44 2.34860 0.00036 0.00000 0.00209 0.00228 2.35088 A45 2.03353 -0.00112 0.00000 -0.00397 -0.00377 2.02976 A46 1.88219 0.00151 0.00000 0.00195 0.00170 1.88389 A47 1.89660 0.00046 0.00000 0.00460 0.00426 1.90086 A48 2.03144 -0.00097 0.00000 -0.00253 -0.00236 2.02909 A49 2.35510 0.00051 0.00000 -0.00206 -0.00189 2.35321 A50 1.89707 -0.00044 0.00000 -0.00750 -0.00907 1.88800 A51 1.68818 0.00042 0.00000 0.02655 0.02771 1.71590 A52 1.53795 0.00016 0.00000 0.00902 0.00894 1.54689 A53 1.88038 -0.00152 0.00000 -0.00808 -0.00831 1.87208 A54 2.20220 0.00027 0.00000 -0.00229 -0.00199 2.20021 A55 2.11028 0.00129 0.00000 -0.00156 -0.00173 2.10854 A56 1.62841 0.00077 0.00000 0.06260 0.05991 1.68832 A57 1.10941 0.00054 0.00000 0.01066 0.00993 1.11935 A58 1.13016 0.00094 0.00000 -0.00726 -0.00732 1.12284 A59 0.95166 -0.00075 0.00000 0.00470 0.00415 0.95581 A60 1.92962 -0.00002 0.00000 -0.05137 -0.05547 1.87415 D1 0.55037 -0.00027 0.00000 0.02324 0.02264 0.57300 D2 -1.18945 0.00068 0.00000 0.02711 0.02817 -1.16128 D3 -2.98501 -0.00002 0.00000 0.02074 0.02107 -2.96395 D4 -1.32822 0.00125 0.00000 0.07635 0.07825 -1.24996 D5 -2.78177 -0.00037 0.00000 0.03959 0.03838 -2.74340 D6 1.76160 0.00058 0.00000 0.04346 0.04391 1.80550 D7 -0.03397 -0.00013 0.00000 0.03709 0.03681 0.00284 D8 1.62283 0.00114 0.00000 0.09271 0.09399 1.71682 D9 -0.03912 -0.00012 0.00000 0.01791 0.01765 -0.02147 D10 2.93043 -0.00014 0.00000 0.02319 0.02265 2.95308 D11 -2.99184 -0.00006 0.00000 0.00239 0.00268 -2.98916 D12 -0.02228 -0.00007 0.00000 0.00767 0.00768 -0.01461 D13 -0.39028 0.00018 0.00000 -0.08661 -0.08627 -0.47655 D14 1.72402 0.00006 0.00000 -0.08960 -0.08912 1.63490 D15 -2.53998 0.00011 0.00000 -0.09240 -0.09163 -2.63160 D16 1.34374 -0.00017 0.00000 -0.07433 -0.07415 1.26958 D17 -2.82515 -0.00029 0.00000 -0.07733 -0.07700 -2.90215 D18 -0.80595 -0.00023 0.00000 -0.08012 -0.07951 -0.88546 D19 3.13327 -0.00019 0.00000 -0.08609 -0.08655 3.04672 D20 -1.03561 -0.00031 0.00000 -0.08908 -0.08940 -1.12501 D21 0.98358 -0.00025 0.00000 -0.09187 -0.09191 0.89168 D22 1.79613 0.00032 0.00000 -0.08761 -0.08804 1.70809 D23 -2.37275 0.00020 0.00000 -0.09060 -0.09089 -2.46365 D24 -0.35356 0.00026 0.00000 -0.09339 -0.09340 -0.44696 D25 -0.79328 -0.00070 0.00000 -0.08556 -0.08503 -0.87831 D26 1.16961 -0.00175 0.00000 -0.09298 -0.09298 1.07664 D27 -2.88125 -0.00140 0.00000 -0.09725 -0.09677 -2.97801 D28 -2.94346 0.00193 0.00000 -0.05983 -0.05938 -3.00284 D29 -0.98056 0.00088 0.00000 -0.06726 -0.06733 -1.04789 D30 1.25177 0.00124 0.00000 -0.07153 -0.07112 1.18064 D31 1.30123 0.00097 0.00000 -0.06544 -0.06516 1.23607 D32 -3.01906 -0.00007 0.00000 -0.07287 -0.07311 -3.09217 D33 -0.78673 0.00028 0.00000 -0.07714 -0.07690 -0.86363 D34 0.30458 -0.00147 0.00000 -0.10951 -0.11061 0.19397 D35 -1.89856 0.00141 0.00000 -0.05999 -0.05949 -1.95805 D36 2.34963 0.00025 0.00000 -0.07532 -0.07478 2.27485 D37 -0.21464 0.00029 0.00000 0.10228 0.10299 -0.11165 D38 1.85873 0.00023 0.00000 0.10982 0.11072 1.96946 D39 -2.38449 0.00002 0.00000 0.10264 0.10475 -2.27974 D40 -2.31834 0.00031 0.00000 0.10872 0.10872 -2.20962 D41 -0.24497 0.00025 0.00000 0.11626 0.11645 -0.12852 D42 1.79500 0.00004 0.00000 0.10908 0.11047 1.90547 D43 1.93184 0.00038 0.00000 0.11183 0.11149 2.04333 D44 -2.27797 0.00032 0.00000 0.11937 0.11922 -2.15875 D45 -0.23800 0.00011 0.00000 0.11219 0.11324 -0.12476 D46 0.71524 0.00030 0.00000 -0.07090 -0.07095 0.64429 D47 -1.03342 -0.00083 0.00000 -0.08146 -0.08133 -1.11475 D48 -2.79394 -0.00033 0.00000 -0.08830 -0.08775 -2.88169 D49 -1.43224 0.00003 0.00000 -0.09659 -0.09565 -1.52789 D50 -1.37509 0.00017 0.00000 -0.07885 -0.07899 -1.45409 D51 -3.12375 -0.00095 0.00000 -0.08942 -0.08938 3.07006 D52 1.39891 -0.00046 0.00000 -0.09626 -0.09579 1.30312 D53 2.76061 -0.00009 0.00000 -0.10454 -0.10370 2.65692 D54 2.88896 0.00038 0.00000 -0.07740 -0.07747 2.81149 D55 1.14031 -0.00074 0.00000 -0.08796 -0.08785 1.05245 D56 -0.62022 -0.00025 0.00000 -0.09480 -0.09427 -0.71449 D57 0.74149 0.00012 0.00000 -0.10309 -0.10217 0.63931 D58 1.42043 0.00067 0.00000 0.09619 0.09610 1.51653 D59 -0.77309 -0.00033 0.00000 0.09075 0.09211 -0.68098 D60 -2.79863 0.00029 0.00000 0.09113 0.09232 -2.70631 D61 -0.60182 -0.00019 0.00000 0.00304 0.00360 -0.59822 D62 2.71353 -0.00017 0.00000 -0.00295 -0.00206 2.71147 D63 1.14028 -0.00030 0.00000 0.00776 0.00664 1.14692 D64 -1.82755 -0.00028 0.00000 0.00177 0.00098 -1.82658 D65 2.92034 0.00039 0.00000 0.02126 0.02121 2.94155 D66 -0.04750 0.00041 0.00000 0.01527 0.01555 -0.03195 D67 1.11871 -0.00032 0.00000 0.04448 0.04331 1.16201 D68 -1.84913 -0.00030 0.00000 0.03849 0.03764 -1.81149 D69 1.23170 0.00008 0.00000 -0.06825 -0.06786 1.16385 D70 -3.10838 -0.00152 0.00000 -0.06811 -0.06802 3.10679 D71 -0.99815 -0.00019 0.00000 -0.06776 -0.06727 -1.06542 D72 -0.87215 0.00037 0.00000 -0.06802 -0.06779 -0.93994 D73 1.07095 -0.00123 0.00000 -0.06788 -0.06795 1.00300 D74 -3.10200 0.00010 0.00000 -0.06753 -0.06721 3.11398 D75 -2.99421 0.00018 0.00000 -0.06980 -0.06985 -3.06405 D76 -1.05110 -0.00142 0.00000 -0.06966 -0.07001 -1.12111 D77 1.05913 -0.00009 0.00000 -0.06931 -0.06926 0.98987 D78 2.12982 -0.00031 0.00000 -0.06295 -0.06298 2.06684 D79 -0.38991 0.00015 0.00000 0.04396 0.04511 -0.34480 D80 0.04706 0.00013 0.00000 -0.08004 -0.08004 -0.03298 D81 -2.47267 0.00059 0.00000 0.02687 0.02805 -2.44462 D82 -2.08554 -0.00013 0.00000 -0.06628 -0.06668 -2.15223 D83 1.67791 0.00033 0.00000 0.04063 0.04140 1.71932 D84 1.95457 0.00005 0.00000 0.00465 0.00329 1.95786 D85 -1.20209 -0.00004 0.00000 0.00783 0.00688 -1.19521 D86 0.00502 0.00027 0.00000 -0.00170 -0.00137 0.00365 D87 3.13154 0.00018 0.00000 0.00147 0.00222 3.13377 D88 -2.63193 -0.00033 0.00000 -0.02543 -0.02640 -2.65833 D89 0.49460 -0.00042 0.00000 -0.02226 -0.02281 0.47179 D90 -0.16843 -0.00022 0.00000 0.09022 0.09017 -0.07825 D91 -1.97957 0.00014 0.00000 0.06667 0.06608 -1.91349 D92 1.60830 -0.00022 0.00000 0.09500 0.09371 1.70201 D93 1.77003 -0.00004 0.00000 0.04844 0.04884 1.81887 D94 -0.04112 0.00032 0.00000 0.02489 0.02474 -0.01638 D95 -2.73643 -0.00005 0.00000 0.05322 0.05237 -2.68406 D96 -1.92713 0.00063 0.00000 0.08436 0.08501 -1.84212 D97 2.54491 0.00099 0.00000 0.06080 0.06092 2.60582 D98 -0.15040 0.00063 0.00000 0.08913 0.08855 -0.06185 D99 -1.85580 -0.00031 0.00000 0.05533 0.05422 -1.80158 D100 1.90041 -0.00052 0.00000 0.02145 0.01932 1.91973 D101 0.03504 -0.00069 0.00000 -0.02304 -0.02363 0.01141 D102 -3.09455 -0.00063 0.00000 -0.02561 -0.02653 -3.12109 D103 -0.06039 0.00082 0.00000 0.03813 0.03879 -0.02160 D104 3.07303 0.00051 0.00000 0.03941 0.04029 3.11332 D105 -1.89268 -0.00006 0.00000 -0.04021 -0.03904 -1.93172 D106 0.06420 -0.00076 0.00000 -0.03995 -0.04019 0.02401 D107 2.78764 -0.00067 0.00000 -0.06659 -0.06602 2.72162 D108 1.25925 0.00034 0.00000 -0.04184 -0.04094 1.21831 D109 -3.06706 -0.00036 0.00000 -0.04158 -0.04209 -3.10914 D110 -0.34362 -0.00028 0.00000 -0.06822 -0.06792 -0.41154 D111 -1.95331 0.00036 0.00000 0.00309 0.00507 -1.94824 D112 -1.42197 0.00042 0.00000 0.08140 0.08110 -1.34086 D113 1.68797 0.00063 0.00000 0.03631 0.03759 1.72555 D114 2.21931 0.00069 0.00000 0.11462 0.11362 2.33293 D115 0.52137 0.00030 0.00000 -0.05514 -0.05696 0.46442 D116 -0.07633 -0.00044 0.00000 -0.14124 -0.14054 -0.21687 Item Value Threshold Converged? Maximum Force 0.013048 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.208457 0.001800 NO RMS Displacement 0.057771 0.001200 NO Predicted change in Energy=-1.852779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389836 -0.670229 0.537856 2 6 0 1.392606 -1.359793 -0.132431 3 6 0 2.758750 -0.779305 -0.267804 4 6 0 2.775445 0.742927 -0.241918 5 6 0 1.412120 1.347923 -0.238819 6 6 0 0.389776 0.727573 0.473385 7 6 0 0.762734 -0.808160 -2.114417 8 6 0 -0.688655 -1.147529 -2.087108 9 8 0 -1.439664 0.042925 -2.155434 10 6 0 -0.536107 1.122206 -2.240163 11 6 0 0.852666 0.592797 -2.194488 12 1 0 -0.472076 -1.205421 0.965009 13 1 0 1.321630 -2.454968 -0.239257 14 1 0 3.384225 -1.170039 0.582678 15 1 0 3.240017 -1.150875 -1.211859 16 1 0 3.294988 1.087057 0.696559 17 1 0 3.376658 1.139712 -1.103163 18 1 0 1.349030 2.422737 -0.474266 19 1 0 -0.476577 1.301215 0.836125 20 1 0 1.481952 -1.526078 -2.515469 21 8 0 -1.326319 -2.186629 -2.031359 22 8 0 -1.030474 2.233985 -2.337970 23 1 0 1.683630 1.161490 -2.622762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389363 0.000000 3 C 2.504544 1.490518 0.000000 4 C 2.880310 2.519059 1.522543 0.000000 5 C 2.391908 2.709875 2.517807 1.491538 0.000000 6 C 1.399289 2.393695 2.903805 2.490645 1.391853 7 C 2.681909 2.151582 2.719355 3.156442 2.930574 8 C 2.877742 2.863122 3.915362 4.356436 3.749227 9 O 3.333087 3.752587 4.676097 4.681739 3.675473 10 C 3.433305 3.784545 4.285093 3.886284 2.802126 11 C 3.045513 2.890712 3.037751 2.744475 2.169757 12 H 1.100810 2.169157 3.484199 3.974811 3.393959 13 H 2.158109 1.102659 2.207708 3.512849 3.803967 14 H 3.036146 2.124602 1.125705 2.170256 3.302149 15 H 3.378765 2.149823 1.122908 2.177866 3.245305 16 H 3.398992 3.208326 2.168145 1.126539 2.118532 17 H 3.858748 3.335612 2.182261 1.122782 2.156352 18 H 3.392769 3.798194 3.504712 2.215943 1.102107 19 H 2.173989 3.393067 4.001821 3.471240 2.173675 20 H 3.353803 2.390503 2.690703 3.462736 3.667137 21 O 3.441733 3.417914 4.666741 5.348725 4.817188 22 O 4.326907 4.863225 5.265333 4.593660 3.340330 23 H 3.875385 3.555744 3.235490 2.652484 2.406587 6 7 8 9 10 6 C 0.000000 7 C 3.032210 0.000000 8 C 3.351887 1.490788 0.000000 9 O 3.275100 2.361480 1.409206 0.000000 10 C 2.894190 2.330046 2.279998 1.410121 0.000000 11 C 2.711084 1.406122 2.327216 2.357681 1.486960 12 H 2.172775 3.341472 3.060339 3.497393 3.961701 13 H 3.391869 2.557453 3.027408 4.187594 4.500109 14 H 3.546774 3.778556 4.869970 5.677890 5.347131 15 H 3.806901 2.658758 4.024989 4.920864 4.525861 16 H 2.935864 4.231518 5.348980 5.625034 4.827303 17 H 3.402474 3.413127 4.767220 5.050462 4.074654 18 H 2.166054 3.670495 4.415905 4.033193 2.891974 19 H 1.100551 3.832891 3.819242 3.385299 3.082066 20 H 3.899364 1.092484 2.244622 3.335751 3.340922 21 O 4.208479 2.504240 1.220432 2.235879 3.408288 22 O 3.491433 3.538393 3.407992 2.236404 1.220663 23 H 3.383559 2.232932 3.353539 3.350305 2.252811 11 12 13 14 15 11 C 0.000000 12 H 3.869231 0.000000 13 H 3.651263 2.495797 0.000000 14 H 4.150786 3.875368 2.565329 0.000000 15 H 3.115348 4.303645 2.515317 1.800424 0.000000 16 H 3.816724 4.417951 4.161230 2.261728 2.941670 17 H 2.803683 4.958804 4.229799 2.859557 2.297232 18 H 2.560122 4.307142 4.883439 4.262298 4.109815 19 H 3.384280 2.509951 4.301035 4.590983 4.901026 20 H 2.233531 4.004344 2.463673 3.652933 2.220578 21 O 3.535505 3.266607 3.208624 5.482322 4.753502 22 O 2.502060 4.801146 5.650068 6.293420 5.564396 23 H 1.094227 4.808475 4.346367 4.313108 3.124104 16 17 18 19 20 16 H 0.000000 17 H 1.802343 0.000000 18 H 2.634696 2.480512 0.000000 19 H 3.780218 4.316751 2.511529 0.000000 20 H 4.520254 3.562437 4.447170 4.802354 0.000000 21 O 6.286099 5.834731 5.552323 4.594516 2.925248 22 O 5.406795 4.705847 3.028376 3.354361 4.525690 23 H 3.690516 2.275083 2.513710 4.080431 2.697259 21 22 23 21 O 0.000000 22 O 4.441100 0.000000 23 H 4.540865 2.932185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859223 -0.780407 -1.396890 2 6 0 -1.328044 -1.371064 -0.229988 3 6 0 -2.392636 -0.716520 0.582328 4 6 0 -2.418230 0.799059 0.439131 5 6 0 -1.281099 1.335111 -0.363531 6 6 0 -0.821269 0.616783 -1.463447 7 6 0 0.290418 -0.711880 1.025147 8 6 0 1.486097 -1.122705 0.235196 9 8 0 2.152547 0.031554 -0.222397 10 6 0 1.446974 1.156902 0.251102 11 6 0 0.261864 0.693945 1.020671 12 1 0 -0.376112 -1.385889 -2.179051 13 1 0 -1.211830 -2.458084 -0.085973 14 1 0 -3.383828 -1.135513 0.251882 15 1 0 -2.274864 -0.996412 1.663397 16 1 0 -3.368234 1.100814 -0.085775 17 1 0 -2.444869 1.284665 1.451117 18 1 0 -1.096907 2.419538 -0.294734 19 1 0 -0.297074 1.120372 -2.289782 20 1 0 -0.090121 -1.363675 1.815006 21 8 0 1.985793 -2.193003 -0.071756 22 8 0 1.915342 2.247381 -0.034388 23 1 0 -0.194742 1.331375 1.783904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598846 0.8583322 0.6507886 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7413245412 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014518 -0.002030 0.003426 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512014025675E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002475382 0.003481770 0.002124649 2 6 0.001849644 -0.003577956 -0.000730281 3 6 0.000234595 0.000380241 -0.000190734 4 6 -0.000691882 0.000638031 -0.000255003 5 6 0.001185912 0.000506761 0.000071088 6 6 -0.000269104 -0.001436236 0.000504451 7 6 -0.000669714 -0.001276774 -0.001265694 8 6 -0.000505838 0.000376773 0.000349183 9 8 0.000273031 -0.000193715 -0.000409033 10 6 -0.000898202 -0.000391956 0.000528108 11 6 0.002014497 0.002843687 -0.001412438 12 1 0.000047784 0.000030920 0.000117407 13 1 0.000183515 -0.000333158 -0.000367203 14 1 -0.000175554 0.000130969 0.000143391 15 1 0.000146521 -0.000102546 0.000152825 16 1 0.000112403 0.000291467 -0.000239371 17 1 -0.000643860 -0.000620230 0.000183617 18 1 0.000264373 0.000125600 0.000278106 19 1 0.000072628 -0.000072075 -0.000112111 20 1 0.000933119 -0.000361584 0.000235443 21 8 -0.000072136 0.000224949 -0.000045287 22 8 -0.000067733 -0.000226725 0.000083693 23 1 -0.000848618 -0.000438212 0.000255195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577956 RMS 0.000995450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003669435 RMS 0.000379271 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 25 26 30 38 39 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04086 0.00083 0.00119 0.00548 0.00641 Eigenvalues --- 0.00812 0.00970 0.01134 0.01494 0.01643 Eigenvalues --- 0.01886 0.01918 0.02111 0.02286 0.02465 Eigenvalues --- 0.02587 0.02977 0.03119 0.03284 0.03370 Eigenvalues --- 0.03497 0.03541 0.03717 0.03903 0.03944 Eigenvalues --- 0.04317 0.04408 0.05145 0.05849 0.06728 Eigenvalues --- 0.07211 0.07961 0.09562 0.09890 0.10041 Eigenvalues --- 0.11034 0.13799 0.13845 0.15688 0.20932 Eigenvalues --- 0.25021 0.25855 0.26827 0.28634 0.29423 Eigenvalues --- 0.31235 0.31720 0.32288 0.32878 0.33280 Eigenvalues --- 0.34252 0.35506 0.35764 0.36125 0.36526 Eigenvalues --- 0.37474 0.39248 0.41923 0.49416 0.52500 Eigenvalues --- 0.64043 1.16282 1.173211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 D5 1 0.45897 0.40335 0.20535 0.17032 -0.16364 D96 A57 D88 R7 D62 1 0.15814 0.15586 -0.15515 0.15491 0.14188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05442 -0.07993 0.00034 -0.04086 2 R2 -0.03102 0.06922 -0.00059 0.00083 3 R3 -0.00347 0.00191 0.00027 0.00119 4 R4 0.02225 -0.02047 0.00005 0.00548 5 R5 -0.34658 0.45897 -0.00033 0.00641 6 R6 0.00750 -0.00689 -0.00005 0.00812 7 R7 -0.03638 0.15491 -0.00008 0.00970 8 R8 -0.01160 0.00314 -0.00002 0.01134 9 R9 -0.00311 0.00284 0.00012 0.01494 10 R10 -0.00178 -0.00114 0.00000 0.01643 11 R11 -0.00003 -0.03101 0.00024 0.01886 12 R12 -0.00352 0.00428 0.00003 0.01918 13 R13 -0.00646 0.01136 0.00008 0.02111 14 R14 0.05035 -0.09355 0.00005 0.02286 15 R15 -0.36487 0.40335 0.00019 0.02465 16 R16 0.00778 -0.00710 0.00031 0.02587 17 R17 -0.03833 0.20535 0.00006 0.02977 18 R18 -0.00334 0.00490 -0.00042 0.03119 19 R19 0.01500 0.00409 -0.00006 0.03284 20 R20 0.09875 -0.07349 0.00003 0.03370 21 R21 0.01305 -0.02228 -0.00033 0.03497 22 R22 -0.01403 -0.00961 0.00018 0.03541 23 R23 -0.00033 -0.00197 0.00025 0.03717 24 R24 -0.01655 0.00032 0.00009 0.03903 25 R25 0.01357 0.01544 -0.00032 0.03944 26 R26 -0.00044 -0.00236 -0.00014 0.04317 27 R27 0.01663 -0.04925 0.00044 0.04408 28 R28 0.16334 0.09038 -0.00005 0.05145 29 A1 -0.01470 0.01312 0.00011 0.05849 30 A2 -0.00481 0.01757 0.00023 0.06728 31 A3 0.02686 -0.03474 0.00012 0.07211 32 A4 -0.03808 0.02522 0.00011 0.07961 33 A5 0.03052 -0.06518 0.00037 0.09562 34 A6 -0.01377 0.03002 0.00024 0.09890 35 A7 0.04216 -0.09090 -0.00036 0.10041 36 A8 0.06650 -0.04515 -0.00038 0.11034 37 A9 -0.00570 0.00154 -0.00022 0.13799 38 A10 0.05233 -0.02614 0.00008 0.13845 39 A11 0.05392 -0.03762 -0.00062 0.15688 40 A12 0.05430 -0.02867 0.00210 0.20932 41 A13 -0.01005 0.01752 -0.00079 0.25021 42 A14 0.00506 -0.00824 -0.00048 0.25855 43 A15 -0.00483 -0.00390 -0.00059 0.26827 44 A16 0.00159 -0.02074 -0.00098 0.28634 45 A17 0.00283 0.01263 -0.00151 0.29423 46 A18 0.00657 0.00108 -0.00016 0.31235 47 A19 -0.00839 0.01576 0.00056 0.31720 48 A20 0.00521 -0.00779 -0.00027 0.32288 49 A21 0.01323 0.00225 -0.00124 0.32878 50 A22 0.00679 -0.01015 -0.00102 0.33280 51 A23 -0.02032 0.00836 0.00049 0.34252 52 A24 0.00445 -0.01074 -0.00005 0.35506 53 A25 -0.02830 0.02950 0.00012 0.35764 54 A26 0.06489 -0.03043 0.00028 0.36125 55 A27 -0.01167 -0.01151 -0.00042 0.36526 56 A28 0.06015 -0.01061 -0.00050 0.37474 57 A29 0.03268 -0.04805 -0.00067 0.39248 58 A30 -0.01847 0.02888 -0.00055 0.41923 59 A31 0.04286 -0.08433 0.00356 0.49416 60 A32 0.05385 -0.04236 0.00063 0.52500 61 A33 0.04277 -0.02901 0.00057 0.64043 62 A34 -0.01656 0.02245 0.00000 1.16282 63 A35 0.02725 -0.03746 -0.00019 1.17321 64 A36 -0.00359 0.01035 0.000001000.00000 65 A37 -0.01378 -0.03170 0.000001000.00000 66 A38 0.01118 -0.01440 0.000001000.00000 67 A39 0.14331 -0.13115 0.000001000.00000 68 A40 -0.02742 0.02292 0.000001000.00000 69 A41 0.01440 0.02530 0.000001000.00000 70 A42 -0.06537 0.04840 0.000001000.00000 71 A43 0.02269 -0.00651 0.000001000.00000 72 A44 -0.01368 0.00645 0.000001000.00000 73 A45 -0.00909 0.00032 0.000001000.00000 74 A46 0.00498 -0.01317 0.000001000.00000 75 A47 0.01849 0.00519 0.000001000.00000 76 A48 -0.00656 -0.00272 0.000001000.00000 77 A49 -0.01201 -0.00249 0.000001000.00000 78 A50 0.00578 -0.01598 0.000001000.00000 79 A51 -0.00875 -0.00178 0.000001000.00000 80 A52 0.14995 -0.07114 0.000001000.00000 81 A53 -0.01862 -0.00850 0.000001000.00000 82 A54 -0.07083 0.04248 0.000001000.00000 83 A55 0.01464 0.01168 0.000001000.00000 84 A56 -0.01344 0.02329 0.000001000.00000 85 A57 -0.15239 0.15586 0.000001000.00000 86 A58 -0.16018 0.10720 0.000001000.00000 87 A59 -0.02057 -0.03783 0.000001000.00000 88 A60 -0.14320 0.05947 0.000001000.00000 89 D1 0.11738 -0.13388 0.000001000.00000 90 D2 0.02763 -0.04517 0.000001000.00000 91 D3 -0.05091 0.03135 0.000001000.00000 92 D4 0.04111 -0.04625 0.000001000.00000 93 D5 0.16758 -0.16364 0.000001000.00000 94 D6 0.07783 -0.07492 0.000001000.00000 95 D7 -0.00072 0.00159 0.000001000.00000 96 D8 0.09131 -0.07601 0.000001000.00000 97 D9 0.00246 0.01052 0.000001000.00000 98 D10 0.04936 -0.01943 0.000001000.00000 99 D11 -0.04422 0.03473 0.000001000.00000 100 D12 0.00267 0.00478 0.000001000.00000 101 D13 -0.12893 0.12531 0.000001000.00000 102 D14 -0.12977 0.10451 0.000001000.00000 103 D15 -0.12172 0.09916 0.000001000.00000 104 D16 -0.05897 0.02523 0.000001000.00000 105 D17 -0.05981 0.00443 0.000001000.00000 106 D18 -0.05176 -0.00093 0.000001000.00000 107 D19 0.03495 -0.04012 0.000001000.00000 108 D20 0.03411 -0.06093 0.000001000.00000 109 D21 0.04216 -0.06628 0.000001000.00000 110 D22 -0.05512 0.00634 0.000001000.00000 111 D23 -0.05595 -0.01447 0.000001000.00000 112 D24 -0.04790 -0.01982 0.000001000.00000 113 D25 0.01468 0.01169 0.000001000.00000 114 D26 -0.01729 0.01879 0.000001000.00000 115 D27 -0.03244 0.01964 0.000001000.00000 116 D28 0.03660 0.00482 0.000001000.00000 117 D29 0.00463 0.01193 0.000001000.00000 118 D30 -0.01051 0.01278 0.000001000.00000 119 D31 0.01923 0.01918 0.000001000.00000 120 D32 -0.01274 0.02629 0.000001000.00000 121 D33 -0.02789 0.02714 0.000001000.00000 122 D34 -0.03390 0.01321 0.000001000.00000 123 D35 -0.03708 0.02860 0.000001000.00000 124 D36 -0.00808 0.01516 0.000001000.00000 125 D37 0.02669 -0.00892 0.000001000.00000 126 D38 0.03349 -0.01706 0.000001000.00000 127 D39 0.04943 -0.03330 0.000001000.00000 128 D40 0.02571 0.00470 0.000001000.00000 129 D41 0.03251 -0.00344 0.000001000.00000 130 D42 0.04845 -0.01969 0.000001000.00000 131 D43 0.01528 0.00819 0.000001000.00000 132 D44 0.02208 0.00005 0.000001000.00000 133 D45 0.03801 -0.01619 0.000001000.00000 134 D46 0.09008 -0.10514 0.000001000.00000 135 D47 0.01924 -0.03705 0.000001000.00000 136 D48 -0.07391 0.02935 0.000001000.00000 137 D49 0.01069 -0.00676 0.000001000.00000 138 D50 0.08408 -0.09813 0.000001000.00000 139 D51 0.01324 -0.03003 0.000001000.00000 140 D52 -0.07991 0.03636 0.000001000.00000 141 D53 0.00470 0.00025 0.000001000.00000 142 D54 0.08559 -0.08405 0.000001000.00000 143 D55 0.01475 -0.01596 0.000001000.00000 144 D56 -0.07840 0.05044 0.000001000.00000 145 D57 0.00620 0.01433 0.000001000.00000 146 D58 0.00948 -0.00822 0.000001000.00000 147 D59 0.02542 -0.03621 0.000001000.00000 148 D60 0.02529 -0.02249 0.000001000.00000 149 D61 -0.10857 0.10697 0.000001000.00000 150 D62 -0.15884 0.14188 0.000001000.00000 151 D63 -0.01948 0.04930 0.000001000.00000 152 D64 -0.06975 0.08422 0.000001000.00000 153 D65 0.05991 -0.02342 0.000001000.00000 154 D66 0.00964 0.01150 0.000001000.00000 155 D67 -0.01697 0.05615 0.000001000.00000 156 D68 -0.06724 0.09107 0.000001000.00000 157 D69 -0.02944 0.01370 0.000001000.00000 158 D70 -0.05168 -0.00085 0.000001000.00000 159 D71 -0.01398 -0.00023 0.000001000.00000 160 D72 -0.01872 -0.00212 0.000001000.00000 161 D73 -0.04096 -0.01666 0.000001000.00000 162 D74 -0.00326 -0.01604 0.000001000.00000 163 D75 -0.01900 -0.01159 0.000001000.00000 164 D76 -0.04124 -0.02614 0.000001000.00000 165 D77 -0.00354 -0.02551 0.000001000.00000 166 D78 0.01219 -0.00817 0.000001000.00000 167 D79 0.00382 -0.00978 0.000001000.00000 168 D80 -0.00471 -0.01749 0.000001000.00000 169 D81 -0.01308 -0.01910 0.000001000.00000 170 D82 -0.02296 -0.01113 0.000001000.00000 171 D83 -0.03134 -0.01274 0.000001000.00000 172 D84 -0.00975 0.01230 0.000001000.00000 173 D85 -0.01969 0.04227 0.000001000.00000 174 D86 -0.00669 0.03319 0.000001000.00000 175 D87 -0.01664 0.06316 0.000001000.00000 176 D88 0.15568 -0.15515 0.000001000.00000 177 D89 0.14573 -0.12519 0.000001000.00000 178 D90 0.01458 -0.00475 0.000001000.00000 179 D91 0.03000 0.00743 0.000001000.00000 180 D92 0.18409 -0.09159 0.000001000.00000 181 D93 -0.00778 -0.03689 0.000001000.00000 182 D94 0.00763 -0.02472 0.000001000.00000 183 D95 0.16172 -0.12373 0.000001000.00000 184 D96 -0.15411 0.15814 0.000001000.00000 185 D97 -0.13869 0.17032 0.000001000.00000 186 D98 0.01540 0.07130 0.000001000.00000 187 D99 -0.06941 0.11058 0.000001000.00000 188 D100 0.10901 -0.10780 0.000001000.00000 189 D101 0.00304 -0.02761 0.000001000.00000 190 D102 0.01101 -0.05143 0.000001000.00000 191 D103 0.00120 0.01229 0.000001000.00000 192 D104 -0.00976 0.00977 0.000001000.00000 193 D105 -0.00328 0.02917 0.000001000.00000 194 D106 -0.00573 0.00873 0.000001000.00000 195 D107 -0.17733 0.11196 0.000001000.00000 196 D108 0.01051 0.03235 0.000001000.00000 197 D109 0.00805 0.01190 0.000001000.00000 198 D110 -0.16354 0.11513 0.000001000.00000 199 D111 -0.10473 0.06409 0.000001000.00000 200 D112 -0.15249 0.05720 0.000001000.00000 201 D113 0.08075 -0.04394 0.000001000.00000 202 D114 0.03299 -0.05082 0.000001000.00000 203 D115 -0.00044 0.00609 0.000001000.00000 204 D116 0.10590 -0.04932 0.000001000.00000 RFO step: Lambda0=2.764062694D-06 Lambda=-4.45504875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03220617 RMS(Int)= 0.00090922 Iteration 2 RMS(Cart)= 0.00097053 RMS(Int)= 0.00032540 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00032540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 0.00367 0.00000 0.01154 0.01175 2.63727 R2 2.64427 -0.00100 0.00000 -0.00450 -0.00424 2.64003 R3 2.08023 -0.00001 0.00000 -0.00058 -0.00058 2.07965 R4 2.81667 0.00038 0.00000 -0.00069 -0.00058 2.81609 R5 4.06590 0.00060 0.00000 0.00032 0.00012 4.06602 R6 2.08372 0.00035 0.00000 0.00006 0.00006 2.08379 R7 4.51740 0.00034 0.00000 -0.00251 -0.00249 4.51491 R8 2.87719 0.00061 0.00000 0.00069 0.00082 2.87801 R9 2.12727 -0.00003 0.00000 0.00077 0.00077 2.12804 R10 2.12199 -0.00003 0.00000 -0.00085 -0.00085 2.12114 R11 2.81860 -0.00065 0.00000 -0.00816 -0.00874 2.80985 R12 2.12885 -0.00006 0.00000 -0.00046 -0.00046 2.12839 R13 2.12175 -0.00061 0.00000 -0.00036 0.00020 2.12195 R14 2.63022 0.00099 0.00000 0.00277 0.00280 2.63302 R15 4.10025 0.00065 0.00000 -0.00628 -0.00636 4.09389 R16 2.08268 0.00005 0.00000 0.00078 0.00078 2.08346 R17 4.54779 0.00017 0.00000 -0.00620 -0.00636 4.54143 R18 2.07974 -0.00013 0.00000 0.00010 0.00010 2.07984 R19 2.81718 0.00035 0.00000 -0.00103 -0.00107 2.81611 R20 2.65719 0.00173 0.00000 0.00801 0.00754 2.66472 R21 2.06450 0.00057 0.00000 0.00240 0.00234 2.06684 R22 2.66301 -0.00032 0.00000 -0.00249 -0.00242 2.66059 R23 2.30628 -0.00016 0.00000 0.00020 0.00020 2.30648 R24 2.66474 -0.00018 0.00000 -0.00256 -0.00248 2.66227 R25 2.80995 0.00059 0.00000 0.00354 0.00353 2.81348 R26 2.30672 -0.00019 0.00000 -0.00017 -0.00017 2.30655 R27 2.06779 -0.00116 0.00000 -0.00528 -0.00543 2.06236 R28 4.29928 -0.00024 0.00000 -0.10316 -0.10277 4.19651 A1 2.06416 -0.00036 0.00000 -0.00262 -0.00292 2.06124 A2 2.10717 0.00022 0.00000 -0.00071 -0.00058 2.10659 A3 2.09845 0.00013 0.00000 0.00258 0.00273 2.10118 A4 2.10836 -0.00064 0.00000 -0.01073 -0.01082 2.09754 A5 1.67687 0.00013 0.00000 0.00602 0.00627 1.68314 A6 2.08659 0.00038 0.00000 0.00589 0.00584 2.09243 A7 2.14413 0.00026 0.00000 0.00969 0.00965 2.15378 A8 1.65570 -0.00020 0.00000 0.00441 0.00395 1.65966 A9 2.02307 0.00028 0.00000 0.00256 0.00279 2.02586 A10 1.47293 -0.00009 0.00000 -0.00614 -0.00645 1.46649 A11 1.71788 0.00001 0.00000 -0.00498 -0.00500 1.71288 A12 1.40680 -0.00008 0.00000 0.00379 0.00390 1.41070 A13 1.98000 0.00008 0.00000 0.00379 0.00261 1.98261 A14 1.88123 -0.00002 0.00000 -0.00583 -0.00519 1.87603 A15 1.91805 -0.00004 0.00000 0.00112 0.00118 1.91923 A16 1.90508 -0.00007 0.00000 -0.00213 -0.00197 1.90311 A17 1.91817 0.00002 0.00000 0.00129 0.00186 1.92002 A18 1.85687 0.00002 0.00000 0.00145 0.00125 1.85812 A19 1.97746 0.00038 0.00000 0.00444 0.00348 1.98094 A20 1.90142 -0.00001 0.00000 0.00321 0.00324 1.90466 A21 1.92426 -0.00021 0.00000 -0.00575 -0.00449 1.91977 A22 1.87120 -0.00020 0.00000 0.00389 0.00438 1.87558 A23 1.92590 0.00000 0.00000 -0.00341 -0.00405 1.92185 A24 1.85887 0.00002 0.00000 -0.00239 -0.00258 1.85629 A25 2.08479 -0.00006 0.00000 0.00811 0.00830 2.09309 A26 1.66357 -0.00019 0.00000 -0.01199 -0.01251 1.65106 A27 2.03471 0.00006 0.00000 -0.00391 -0.00403 2.03068 A28 1.43377 0.00000 0.00000 -0.00020 -0.00072 1.43304 A29 1.68777 0.00036 0.00000 0.00306 0.00325 1.69102 A30 2.09663 -0.00006 0.00000 -0.00393 -0.00393 2.09269 A31 2.15943 0.00005 0.00000 0.00197 0.00186 2.16129 A32 1.70327 -0.00004 0.00000 0.00811 0.00832 1.71159 A33 1.44081 0.00011 0.00000 -0.00404 -0.00365 1.43716 A34 2.05870 0.00056 0.00000 0.00463 0.00415 2.06285 A35 2.10079 -0.00028 0.00000 -0.00078 -0.00056 2.10022 A36 2.11128 -0.00029 0.00000 -0.00496 -0.00472 2.10656 A37 1.78214 0.00012 0.00000 -0.02199 -0.02170 1.76043 A38 1.86416 0.00001 0.00000 0.00891 0.00840 1.87256 A39 1.54775 -0.00024 0.00000 -0.00207 -0.00195 1.54581 A40 1.86515 -0.00026 0.00000 0.00030 0.00045 1.86560 A41 2.09216 0.00024 0.00000 0.00481 0.00465 2.09681 A42 2.20399 0.00011 0.00000 0.00210 0.00206 2.20605 A43 1.90250 0.00017 0.00000 0.00175 0.00161 1.90411 A44 2.35088 0.00012 0.00000 -0.00011 -0.00004 2.35084 A45 2.02976 -0.00029 0.00000 -0.00165 -0.00158 2.02818 A46 1.88389 0.00039 0.00000 0.00000 -0.00001 1.88388 A47 1.90086 0.00011 0.00000 0.00303 0.00294 1.90380 A48 2.02909 -0.00024 0.00000 -0.00145 -0.00141 2.02768 A49 2.35321 0.00012 0.00000 -0.00161 -0.00157 2.35164 A50 1.88800 -0.00013 0.00000 -0.00648 -0.00673 1.88127 A51 1.71590 0.00013 0.00000 0.01386 0.01404 1.72993 A52 1.54689 0.00005 0.00000 0.00090 0.00089 1.54778 A53 1.87208 -0.00041 0.00000 -0.00501 -0.00495 1.86713 A54 2.20021 0.00006 0.00000 0.00273 0.00251 2.20272 A55 2.10854 0.00035 0.00000 -0.00117 -0.00097 2.10757 A56 1.68832 0.00022 0.00000 0.04679 0.04615 1.73447 A57 1.11935 0.00014 0.00000 0.00121 0.00110 1.12045 A58 1.12284 0.00025 0.00000 -0.00030 -0.00028 1.12256 A59 0.95581 -0.00026 0.00000 0.00854 0.00815 0.96396 A60 1.87415 -0.00006 0.00000 -0.02252 -0.02410 1.85005 D1 0.57300 -0.00013 0.00000 0.00605 0.00572 0.57872 D2 -1.16128 0.00016 0.00000 -0.00070 -0.00053 -1.16181 D3 -2.96395 -0.00002 0.00000 0.00006 0.00008 -2.96387 D4 -1.24996 0.00032 0.00000 0.01601 0.01632 -1.23364 D5 -2.74340 -0.00016 0.00000 0.00149 0.00110 -2.74229 D6 1.80550 0.00013 0.00000 -0.00525 -0.00514 1.80036 D7 0.00284 -0.00005 0.00000 -0.00449 -0.00454 -0.00170 D8 1.71682 0.00029 0.00000 0.01146 0.01171 1.72853 D9 -0.02147 0.00000 0.00000 0.01968 0.01956 -0.00191 D10 2.95308 -0.00003 0.00000 0.01182 0.01172 2.96481 D11 -2.98916 0.00002 0.00000 0.02455 0.02450 -2.96466 D12 -0.01461 -0.00001 0.00000 0.01668 0.01666 0.00206 D13 -0.47655 0.00004 0.00000 -0.06083 -0.06055 -0.53710 D14 1.63490 -0.00001 0.00000 -0.06518 -0.06501 1.56989 D15 -2.63160 -0.00002 0.00000 -0.06609 -0.06577 -2.69737 D16 1.26958 -0.00005 0.00000 -0.05304 -0.05285 1.21673 D17 -2.90215 -0.00011 0.00000 -0.05739 -0.05731 -2.95946 D18 -0.88546 -0.00012 0.00000 -0.05831 -0.05808 -0.94354 D19 3.04672 -0.00010 0.00000 -0.05591 -0.05592 2.99080 D20 -1.12501 -0.00015 0.00000 -0.06026 -0.06038 -1.18539 D21 0.89168 -0.00016 0.00000 -0.06118 -0.06115 0.83053 D22 1.70809 0.00010 0.00000 -0.05645 -0.05635 1.65174 D23 -2.46365 0.00005 0.00000 -0.06080 -0.06081 -2.52445 D24 -0.44696 0.00004 0.00000 -0.06171 -0.06157 -0.50853 D25 -0.87831 -0.00016 0.00000 -0.03005 -0.02994 -0.90825 D26 1.07664 -0.00039 0.00000 -0.03563 -0.03551 1.04113 D27 -2.97801 -0.00036 0.00000 -0.03233 -0.03229 -3.01030 D28 -3.00284 0.00051 0.00000 -0.02090 -0.02068 -3.02352 D29 -1.04789 0.00028 0.00000 -0.02649 -0.02625 -1.07414 D30 1.18064 0.00031 0.00000 -0.02319 -0.02303 1.15762 D31 1.23607 0.00026 0.00000 -0.02360 -0.02350 1.21257 D32 -3.09217 0.00003 0.00000 -0.02919 -0.02907 -3.12124 D33 -0.86363 0.00006 0.00000 -0.02589 -0.02585 -0.88948 D34 0.19397 -0.00040 0.00000 -0.03738 -0.03750 0.15647 D35 -1.95805 0.00038 0.00000 -0.02282 -0.02250 -1.98055 D36 2.27485 0.00005 0.00000 -0.02618 -0.02613 2.24872 D37 -0.11165 0.00012 0.00000 0.08174 0.08190 -0.02975 D38 1.96946 0.00010 0.00000 0.09165 0.09190 2.06136 D39 -2.27974 0.00000 0.00000 0.08737 0.08812 -2.19162 D40 -2.20962 0.00015 0.00000 0.08816 0.08818 -2.12144 D41 -0.12852 0.00012 0.00000 0.09808 0.09819 -0.03033 D42 1.90547 0.00003 0.00000 0.09380 0.09441 1.99987 D43 2.04333 0.00015 0.00000 0.08691 0.08675 2.13009 D44 -2.15875 0.00013 0.00000 0.09682 0.09676 -2.06199 D45 -0.12476 0.00003 0.00000 0.09255 0.09298 -0.03178 D46 0.64429 0.00006 0.00000 -0.05969 -0.05981 0.58447 D47 -1.11475 -0.00023 0.00000 -0.05780 -0.05778 -1.17253 D48 -2.88169 -0.00010 0.00000 -0.05991 -0.05988 -2.94157 D49 -1.52789 0.00001 0.00000 -0.06366 -0.06343 -1.59132 D50 -1.45409 -0.00002 0.00000 -0.06904 -0.06901 -1.52310 D51 3.07006 -0.00031 0.00000 -0.06714 -0.06698 3.00308 D52 1.30312 -0.00018 0.00000 -0.06926 -0.06908 1.23404 D53 2.65692 -0.00007 0.00000 -0.07301 -0.07263 2.58429 D54 2.81149 0.00006 0.00000 -0.06660 -0.06628 2.74521 D55 1.05245 -0.00023 0.00000 -0.06471 -0.06424 0.98821 D56 -0.71449 -0.00010 0.00000 -0.06682 -0.06634 -0.78083 D57 0.63931 0.00002 0.00000 -0.07057 -0.06989 0.56942 D58 1.51653 0.00022 0.00000 0.05321 0.05350 1.57003 D59 -0.68098 -0.00011 0.00000 0.05412 0.05517 -0.62581 D60 -2.70631 0.00011 0.00000 0.05260 0.05349 -2.65281 D61 -0.59822 -0.00005 0.00000 0.00489 0.00521 -0.59300 D62 2.71147 -0.00002 0.00000 0.01238 0.01266 2.72413 D63 1.14692 -0.00007 0.00000 -0.00554 -0.00568 1.14124 D64 -1.82658 -0.00004 0.00000 0.00195 0.00176 -1.82482 D65 2.94155 0.00009 0.00000 0.00498 0.00517 2.94671 D66 -0.03195 0.00012 0.00000 0.01246 0.01261 -0.01934 D67 1.16201 -0.00005 0.00000 0.01238 0.01211 1.17412 D68 -1.81149 -0.00002 0.00000 0.01987 0.01955 -1.79193 D69 1.16385 -0.00002 0.00000 -0.02441 -0.02437 1.13948 D70 3.10679 -0.00045 0.00000 -0.02604 -0.02599 3.08079 D71 -1.06542 -0.00008 0.00000 -0.02626 -0.02592 -1.09134 D72 -0.93994 0.00001 0.00000 -0.03095 -0.03102 -0.97096 D73 1.00300 -0.00042 0.00000 -0.03258 -0.03265 0.97035 D74 3.11398 -0.00005 0.00000 -0.03280 -0.03258 3.08140 D75 -3.06405 -0.00001 0.00000 -0.02938 -0.02959 -3.09364 D76 -1.12111 -0.00043 0.00000 -0.03101 -0.03122 -1.15233 D77 0.98987 -0.00007 0.00000 -0.03123 -0.03114 0.95873 D78 2.06684 -0.00012 0.00000 -0.02896 -0.02887 2.03796 D79 -0.34480 0.00001 0.00000 0.02725 0.02790 -0.31690 D80 -0.03298 -0.00006 0.00000 -0.03920 -0.03898 -0.07196 D81 -2.44462 0.00007 0.00000 0.01701 0.01779 -2.42682 D82 -2.15223 -0.00008 0.00000 -0.03203 -0.03205 -2.18427 D83 1.71932 0.00005 0.00000 0.02417 0.02472 1.74404 D84 1.95786 0.00002 0.00000 -0.00726 -0.00752 1.95034 D85 -1.19521 -0.00001 0.00000 -0.00937 -0.00959 -1.20480 D86 0.00365 0.00005 0.00000 -0.00811 -0.00803 -0.00438 D87 3.13377 0.00002 0.00000 -0.01022 -0.01010 3.12367 D88 -2.65833 -0.00013 0.00000 -0.02155 -0.02161 -2.67994 D89 0.47179 -0.00016 0.00000 -0.02367 -0.02368 0.44811 D90 -0.07825 -0.00002 0.00000 0.03920 0.03913 -0.03912 D91 -1.91349 0.00005 0.00000 0.02833 0.02814 -1.88536 D92 1.70201 -0.00003 0.00000 0.03646 0.03605 1.73806 D93 1.81887 0.00001 0.00000 0.01831 0.01838 1.83725 D94 -0.01638 0.00008 0.00000 0.00744 0.00739 -0.00899 D95 -2.68406 0.00000 0.00000 0.01557 0.01531 -2.66875 D96 -1.84212 0.00023 0.00000 0.03379 0.03395 -1.80817 D97 2.60582 0.00030 0.00000 0.02292 0.02295 2.62878 D98 -0.06185 0.00023 0.00000 0.03105 0.03087 -0.03099 D99 -1.80158 -0.00002 0.00000 0.02615 0.02583 -1.77575 D100 1.91973 -0.00014 0.00000 0.01018 0.00963 1.92936 D101 0.01141 -0.00015 0.00000 0.00536 0.00526 0.01667 D102 -3.12109 -0.00013 0.00000 0.00703 0.00690 -3.11419 D103 -0.02160 0.00019 0.00000 -0.00078 -0.00070 -0.02230 D104 3.11332 0.00011 0.00000 -0.00436 -0.00424 3.10908 D105 -1.93172 0.00002 0.00000 -0.00142 -0.00121 -1.93293 D106 0.02401 -0.00018 0.00000 -0.00441 -0.00442 0.01959 D107 2.72162 -0.00018 0.00000 -0.01067 -0.01060 2.71102 D108 1.21831 0.00013 0.00000 0.00310 0.00325 1.22156 D109 -3.10914 -0.00007 0.00000 0.00011 0.00004 -3.10910 D110 -0.41154 -0.00007 0.00000 -0.00615 -0.00613 -0.41767 D111 -1.94824 0.00010 0.00000 0.00678 0.00717 -1.94107 D112 -1.34086 0.00006 0.00000 0.04973 0.04965 -1.29122 D113 1.72555 0.00021 0.00000 0.01662 0.01684 1.74239 D114 2.33293 0.00017 0.00000 0.05957 0.05931 2.39224 D115 0.46442 0.00003 0.00000 -0.03662 -0.03727 0.42715 D116 -0.21687 -0.00017 0.00000 -0.08171 -0.08189 -0.29876 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.138864 0.001800 NO RMS Displacement 0.032148 0.001200 NO Predicted change in Energy=-2.753029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374857 -0.662760 0.534865 2 6 0 1.376840 -1.363456 -0.137970 3 6 0 2.749788 -0.793276 -0.241074 4 6 0 2.776892 0.729149 -0.271754 5 6 0 1.425019 1.347097 -0.233250 6 6 0 0.400276 0.733125 0.483912 7 6 0 0.781520 -0.788155 -2.123972 8 6 0 -0.662561 -1.155434 -2.101830 9 8 0 -1.437371 0.019215 -2.147839 10 6 0 -0.557318 1.116924 -2.220575 11 6 0 0.845428 0.618980 -2.189566 12 1 0 -0.500398 -1.189026 0.944840 13 1 0 1.295387 -2.456240 -0.260933 14 1 0 3.333648 -1.153174 0.652071 15 1 0 3.268687 -1.204989 -1.147248 16 1 0 3.346522 1.106265 0.623708 17 1 0 3.338506 1.085012 -1.176647 18 1 0 1.374338 2.427136 -0.448881 19 1 0 -0.454498 1.318558 0.855344 20 1 0 1.520784 -1.490533 -2.519427 21 8 0 -1.280275 -2.207518 -2.066350 22 8 0 -1.076288 2.218574 -2.303237 23 1 0 1.656408 1.208045 -2.621263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395583 0.000000 3 C 2.501881 1.490209 0.000000 4 C 2.890989 2.521318 1.522975 0.000000 5 C 2.394236 2.712655 2.517194 1.486911 0.000000 6 C 1.397046 2.395009 2.894082 2.493863 1.393335 7 C 2.692677 2.151646 2.723859 3.116799 2.923734 8 C 2.875956 2.838869 3.903549 4.327894 3.756627 9 O 3.308498 3.724397 4.672065 4.667302 3.690826 10 C 3.410084 3.772333 4.301654 3.881395 2.816398 11 C 3.047428 2.901982 3.068822 2.724095 2.166392 12 H 1.100503 2.174149 3.482344 3.987497 3.395150 13 H 2.167312 1.102692 2.209327 3.513073 3.805646 14 H 3.001447 2.120727 1.126112 2.169464 3.267723 15 H 3.390835 2.150079 1.122459 2.179276 3.278360 16 H 3.459499 3.249512 2.170759 1.126298 2.117676 17 H 3.842810 3.304842 2.179415 1.122889 2.149446 18 H 3.393255 3.803323 3.508005 2.209455 1.102520 19 H 2.171672 3.396126 3.991168 3.472698 2.172196 20 H 3.365569 2.389185 2.680953 3.399533 3.645259 21 O 3.448486 3.389889 4.644687 5.320263 4.828474 22 O 4.296827 4.851511 5.287968 4.603510 3.361674 23 H 3.886313 3.585739 3.296371 2.646700 2.403224 6 7 8 9 10 6 C 0.000000 7 C 3.043139 0.000000 8 C 3.373772 1.490219 0.000000 9 O 3.288270 2.361332 1.407923 0.000000 10 C 2.894570 2.330481 2.277891 1.408811 0.000000 11 C 2.712688 1.410112 2.330295 2.360642 1.488827 12 H 2.172172 3.349868 3.051167 3.449989 3.916694 13 H 3.395300 2.552935 2.985725 4.142011 4.476629 14 H 3.491572 3.788537 4.853211 5.654787 5.342757 15 H 3.826846 2.704393 4.045787 4.964558 4.602350 16 H 2.973070 4.209253 5.349448 5.634606 4.830116 17 H 3.393299 3.308226 4.678044 4.988801 4.033391 18 H 2.165312 3.673617 4.440271 4.073113 2.930333 19 H 1.100605 3.852571 3.861192 3.416641 3.084235 20 H 3.901312 1.093724 2.248038 3.341870 3.347634 21 O 4.239748 2.503779 1.220537 2.233755 3.405638 22 O 3.486402 3.538927 3.405241 2.234213 1.220572 23 H 3.383124 2.235518 3.351636 3.347972 2.251541 11 12 13 14 15 11 C 0.000000 12 H 3.860652 0.000000 13 H 3.657740 2.506903 0.000000 14 H 4.172130 3.845375 2.585743 0.000000 15 H 3.207097 4.310810 2.499019 1.801237 0.000000 16 H 3.795712 4.491134 4.204901 2.259654 2.912772 17 H 2.731049 4.940560 4.189670 2.890279 2.291254 18 H 2.564988 4.305081 4.887629 4.227247 4.155551 19 H 3.383888 2.509600 4.307815 4.527784 4.923491 20 H 2.239410 4.022092 2.466614 3.668608 2.240441 21 O 3.538769 3.273041 3.155222 5.457997 4.747933 22 O 2.502921 4.742719 5.625809 6.288884 5.651186 23 H 1.091352 4.807791 4.373611 4.370722 3.254980 16 17 18 19 20 16 H 0.000000 17 H 1.800498 0.000000 18 H 2.604737 2.487749 0.000000 19 H 3.813984 4.309340 2.504913 0.000000 20 H 4.467211 3.426456 4.433592 4.814749 0.000000 21 O 6.294825 5.741556 5.580609 4.653108 2.926650 22 O 5.418993 4.695164 3.080212 3.342646 4.533099 23 H 3.660148 2.220699 2.506989 4.068776 2.703902 21 22 23 21 O 0.000000 22 O 4.437118 0.000000 23 H 4.538514 2.930860 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845023 -0.741511 -1.417803 2 6 0 -1.311856 -1.365847 -0.260253 3 6 0 -2.399466 -0.738723 0.542582 4 6 0 -2.401893 0.783049 0.482116 5 6 0 -1.293706 1.345743 -0.334097 6 6 0 -0.835144 0.655032 -1.453928 7 6 0 0.280592 -0.707132 1.028075 8 6 0 1.472612 -1.130145 0.240103 9 8 0 2.147041 0.014715 -0.225398 10 6 0 1.455131 1.147671 0.246214 11 6 0 0.266445 0.702904 1.024556 12 1 0 -0.341728 -1.322352 -2.205474 13 1 0 -1.178482 -2.452690 -0.130204 14 1 0 -3.379637 -1.123796 0.143695 15 1 0 -2.333978 -1.080596 1.609704 16 1 0 -3.369877 1.132698 0.024622 17 1 0 -2.371098 1.208630 1.520774 18 1 0 -1.130257 2.433133 -0.253994 19 1 0 -0.325303 1.186314 -2.271933 20 1 0 -0.119877 -1.358227 1.810335 21 8 0 1.966243 -2.205506 -0.059290 22 8 0 1.936115 2.231481 -0.043279 23 1 0 -0.171109 1.345119 1.790817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587276 0.8597104 0.6519859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8141187723 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005464 0.000009 0.001567 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514234318070E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001577908 -0.000110379 -0.001098518 2 6 -0.002052737 0.000353873 0.000314815 3 6 0.000310517 -0.000040519 0.000677778 4 6 0.002351671 -0.000834805 -0.000228154 5 6 -0.002092018 0.001033845 -0.000540368 6 6 -0.000639128 -0.000703720 -0.000194175 7 6 0.000300861 0.000429675 0.000401709 8 6 0.000275595 -0.000441100 -0.000201295 9 8 -0.000192737 0.000108728 -0.000325341 10 6 0.000561734 0.000347531 -0.000181397 11 6 -0.001181586 -0.001113956 0.000899671 12 1 0.000294024 -0.000064146 0.000472706 13 1 -0.000158423 0.000116906 0.000090465 14 1 0.000066793 0.000020120 -0.000035065 15 1 0.000082399 0.000085801 -0.000017176 16 1 0.000108184 -0.000109613 0.000068608 17 1 0.000036239 -0.000235609 0.000144677 18 1 -0.000019817 0.000041613 0.000002552 19 1 0.000060593 0.000007087 0.000207001 20 1 0.000027964 0.000683718 -0.000089104 21 8 -0.000045341 -0.000269607 0.000169396 22 8 -0.000075100 0.000295605 0.000235301 23 1 0.000402405 0.000398953 -0.000774086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351671 RMS 0.000644543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746313 RMS 0.000229444 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 24 25 26 30 31 37 38 39 40 42 43 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 --- -0.04198 0.00089 0.00166 0.00696 0.00780 Eigenvalues --- 0.00845 0.00978 0.01152 0.01490 0.01624 Eigenvalues --- 0.01886 0.01905 0.02109 0.02278 0.02464 Eigenvalues --- 0.02586 0.02967 0.03129 0.03260 0.03371 Eigenvalues --- 0.03497 0.03520 0.03716 0.03917 0.03944 Eigenvalues --- 0.04301 0.04398 0.05139 0.05832 0.06706 Eigenvalues --- 0.07189 0.07961 0.09584 0.09876 0.10026 Eigenvalues --- 0.11056 0.13813 0.13868 0.15707 0.21031 Eigenvalues --- 0.25279 0.25913 0.26869 0.28639 0.29456 Eigenvalues --- 0.31265 0.31756 0.32288 0.32890 0.33290 Eigenvalues --- 0.34266 0.35516 0.35781 0.36136 0.36548 Eigenvalues --- 0.37486 0.39280 0.41960 0.49480 0.52512 Eigenvalues --- 0.64077 1.16282 1.173271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 D96 1 0.46561 0.39329 0.20218 0.17730 0.16946 D88 R7 A57 D5 D62 1 -0.16058 0.16039 0.15659 -0.15420 0.13809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05177 -0.07981 -0.00048 -0.04198 2 R2 -0.03008 0.06971 0.00020 0.00089 3 R3 -0.00334 0.00160 0.00021 0.00166 4 R4 0.02058 -0.01927 -0.00014 0.00696 5 R5 -0.34900 0.46561 -0.00034 0.00780 6 R6 0.00752 -0.00682 -0.00030 0.00845 7 R7 -0.03600 0.16039 -0.00017 0.00978 8 R8 -0.01216 0.00416 0.00041 0.01152 9 R9 -0.00332 0.00275 0.00002 0.01490 10 R10 -0.00157 -0.00111 0.00006 0.01624 11 R11 0.00303 -0.03605 0.00008 0.01886 12 R12 -0.00342 0.00442 0.00006 0.01905 13 R13 -0.00903 0.01307 -0.00006 0.02109 14 R14 0.04972 -0.09499 -0.00010 0.02278 15 R15 -0.36330 0.39329 0.00002 0.02464 16 R16 0.00761 -0.00658 -0.00004 0.02586 17 R17 -0.03746 0.20218 0.00018 0.02967 18 R18 -0.00338 0.00476 -0.00024 0.03129 19 R19 0.01481 0.00383 -0.00017 0.03260 20 R20 0.09697 -0.07307 0.00009 0.03371 21 R21 0.01246 -0.02213 -0.00004 0.03497 22 R22 -0.01334 -0.01001 0.00007 0.03520 23 R23 -0.00038 -0.00204 -0.00004 0.03716 24 R24 -0.01540 -0.00065 -0.00014 0.03917 25 R25 0.01293 0.01595 -0.00020 0.03944 26 R26 -0.00040 -0.00259 -0.00001 0.04301 27 R27 0.01952 -0.04818 0.00001 0.04398 28 R28 0.19115 0.10774 0.00005 0.05139 29 A1 -0.01400 0.01165 -0.00004 0.05832 30 A2 -0.00460 0.01834 0.00042 0.06706 31 A3 0.02640 -0.03280 0.00041 0.07189 32 A4 -0.03638 0.02758 0.00005 0.07961 33 A5 0.03018 -0.06061 -0.00016 0.09584 34 A6 -0.01611 0.02856 -0.00006 0.09876 35 A7 0.04073 -0.08623 0.00009 0.10026 36 A8 0.06531 -0.05368 0.00027 0.11056 37 A9 -0.00583 0.00338 0.00010 0.13813 38 A10 0.05406 -0.03827 -0.00001 0.13868 39 A11 0.05526 -0.03870 0.00045 0.15707 40 A12 0.05331 -0.02547 -0.00133 0.21031 41 A13 -0.01286 0.01857 -0.00150 0.25279 42 A14 0.00690 -0.00812 0.00044 0.25913 43 A15 -0.00436 -0.00407 -0.00009 0.26869 44 A16 0.00295 -0.02095 0.00068 0.28639 45 A17 0.00283 0.01174 0.00063 0.29456 46 A18 0.00592 0.00098 0.00038 0.31265 47 A19 -0.00755 0.01440 -0.00093 0.31756 48 A20 0.00392 -0.00860 0.00019 0.32288 49 A21 0.01290 0.00347 0.00074 0.32890 50 A22 0.00490 -0.01203 0.00043 0.33290 51 A23 -0.01912 0.01092 0.00033 0.34266 52 A24 0.00585 -0.01042 -0.00014 0.35516 53 A25 -0.03080 0.02917 -0.00005 0.35781 54 A26 0.06831 -0.02803 -0.00035 0.36136 55 A27 -0.01031 -0.01100 -0.00003 0.36548 56 A28 0.06063 -0.00607 0.00017 0.37486 57 A29 0.03157 -0.04710 -0.00017 0.39280 58 A30 -0.01745 0.02797 0.00103 0.41960 59 A31 0.04249 -0.08321 -0.00073 0.49480 60 A32 0.05221 -0.04417 0.00012 0.52512 61 A33 0.04376 -0.03283 -0.00039 0.64077 62 A34 -0.01757 0.02301 0.00000 1.16282 63 A35 0.02756 -0.03752 0.00041 1.17327 64 A36 -0.00228 0.01044 0.000001000.00000 65 A37 -0.00887 -0.03740 0.000001000.00000 66 A38 0.00909 -0.01702 0.000001000.00000 67 A39 0.14451 -0.13111 0.000001000.00000 68 A40 -0.02634 0.02252 0.000001000.00000 69 A41 0.01538 0.02494 0.000001000.00000 70 A42 -0.06697 0.05048 0.000001000.00000 71 A43 0.02156 -0.00555 0.000001000.00000 72 A44 -0.01331 0.00593 0.000001000.00000 73 A45 -0.00834 -0.00012 0.000001000.00000 74 A46 0.00514 -0.01370 0.000001000.00000 75 A47 0.01798 0.00584 0.000001000.00000 76 A48 -0.00639 -0.00262 0.000001000.00000 77 A49 -0.01172 -0.00318 0.000001000.00000 78 A50 0.00718 -0.01315 0.000001000.00000 79 A51 -0.01109 0.00110 0.000001000.00000 80 A52 0.14946 -0.06853 0.000001000.00000 81 A53 -0.01828 -0.00886 0.000001000.00000 82 A54 -0.07001 0.03916 0.000001000.00000 83 A55 0.01251 0.01222 0.000001000.00000 84 A56 -0.02568 0.01804 0.000001000.00000 85 A57 -0.15357 0.15659 0.000001000.00000 86 A58 -0.16024 0.10392 0.000001000.00000 87 A59 -0.02241 -0.04047 0.000001000.00000 88 A60 -0.13203 0.05045 0.000001000.00000 89 D1 0.11578 -0.13316 0.000001000.00000 90 D2 0.02835 -0.03898 0.000001000.00000 91 D3 -0.05145 0.03693 0.000001000.00000 92 D4 0.03797 -0.03588 0.000001000.00000 93 D5 0.16733 -0.15420 0.000001000.00000 94 D6 0.07990 -0.06002 0.000001000.00000 95 D7 0.00010 0.01589 0.000001000.00000 96 D8 0.08952 -0.05692 0.000001000.00000 97 D9 -0.00261 0.00694 0.000001000.00000 98 D10 0.04638 -0.01788 0.000001000.00000 99 D11 -0.05070 0.02247 0.000001000.00000 100 D12 -0.00171 -0.00236 0.000001000.00000 101 D13 -0.11393 0.13225 0.000001000.00000 102 D14 -0.11347 0.11188 0.000001000.00000 103 D15 -0.10491 0.10644 0.000001000.00000 104 D16 -0.04602 0.03395 0.000001000.00000 105 D17 -0.04556 0.01357 0.000001000.00000 106 D18 -0.03701 0.00813 0.000001000.00000 107 D19 0.04912 -0.03693 0.000001000.00000 108 D20 0.04958 -0.05730 0.000001000.00000 109 D21 0.05813 -0.06275 0.000001000.00000 110 D22 -0.04122 0.01293 0.000001000.00000 111 D23 -0.04076 -0.00744 0.000001000.00000 112 D24 -0.03221 -0.01289 0.000001000.00000 113 D25 0.02150 0.00344 0.000001000.00000 114 D26 -0.00806 0.00717 0.000001000.00000 115 D27 -0.02352 0.00836 0.000001000.00000 116 D28 0.04131 -0.00429 0.000001000.00000 117 D29 0.01174 -0.00056 0.000001000.00000 118 D30 -0.00371 0.00063 0.000001000.00000 119 D31 0.02416 0.01009 0.000001000.00000 120 D32 -0.00541 0.01382 0.000001000.00000 121 D33 -0.02086 0.01501 0.000001000.00000 122 D34 -0.02439 0.00210 0.000001000.00000 123 D35 -0.03017 0.02087 0.000001000.00000 124 D36 -0.00050 0.00313 0.000001000.00000 125 D37 0.00587 -0.01801 0.000001000.00000 126 D38 0.00994 -0.02995 0.000001000.00000 127 D39 0.02658 -0.04552 0.000001000.00000 128 D40 0.00338 -0.00505 0.000001000.00000 129 D41 0.00744 -0.01699 0.000001000.00000 130 D42 0.02408 -0.03256 0.000001000.00000 131 D43 -0.00706 -0.00077 0.000001000.00000 132 D44 -0.00299 -0.01271 0.000001000.00000 133 D45 0.01364 -0.02828 0.000001000.00000 134 D46 0.10580 -0.09870 0.000001000.00000 135 D47 0.03370 -0.03233 0.000001000.00000 136 D48 -0.05908 0.03422 0.000001000.00000 137 D49 0.02626 -0.00384 0.000001000.00000 138 D50 0.10219 -0.08855 0.000001000.00000 139 D51 0.03009 -0.02218 0.000001000.00000 140 D52 -0.06269 0.04437 0.000001000.00000 141 D53 0.02266 0.00631 0.000001000.00000 142 D54 0.10252 -0.07522 0.000001000.00000 143 D55 0.03042 -0.00884 0.000001000.00000 144 D56 -0.06236 0.05771 0.000001000.00000 145 D57 0.02298 0.01965 0.000001000.00000 146 D58 -0.00418 -0.00862 0.000001000.00000 147 D59 0.00992 -0.03734 0.000001000.00000 148 D60 0.01060 -0.02293 0.000001000.00000 149 D61 -0.11098 0.10817 0.000001000.00000 150 D62 -0.16326 0.13809 0.000001000.00000 151 D63 -0.01843 0.05319 0.000001000.00000 152 D64 -0.07071 0.08310 0.000001000.00000 153 D65 0.05835 -0.02095 0.000001000.00000 154 D66 0.00607 0.00896 0.000001000.00000 155 D67 -0.01991 0.06300 0.000001000.00000 156 D68 -0.07219 0.09292 0.000001000.00000 157 D69 -0.02310 0.00366 0.000001000.00000 158 D70 -0.04543 -0.00947 0.000001000.00000 159 D71 -0.00759 -0.00886 0.000001000.00000 160 D72 -0.00981 -0.01300 0.000001000.00000 161 D73 -0.03213 -0.02612 0.000001000.00000 162 D74 0.00570 -0.02552 0.000001000.00000 163 D75 -0.01130 -0.02050 0.000001000.00000 164 D76 -0.03363 -0.03362 0.000001000.00000 165 D77 0.00421 -0.03302 0.000001000.00000 166 D78 0.01974 -0.01527 0.000001000.00000 167 D79 -0.00284 -0.01157 0.000001000.00000 168 D80 0.00504 -0.02691 0.000001000.00000 169 D81 -0.01753 -0.02321 0.000001000.00000 170 D82 -0.01467 -0.01776 0.000001000.00000 171 D83 -0.03725 -0.01405 0.000001000.00000 172 D84 -0.00720 0.01064 0.000001000.00000 173 D85 -0.01651 0.03653 0.000001000.00000 174 D86 -0.00489 0.03701 0.000001000.00000 175 D87 -0.01420 0.06290 0.000001000.00000 176 D88 0.16186 -0.16058 0.000001000.00000 177 D89 0.15255 -0.13470 0.000001000.00000 178 D90 0.00610 0.00515 0.000001000.00000 179 D91 0.02333 0.01299 0.000001000.00000 180 D92 0.17697 -0.07783 0.000001000.00000 181 D93 -0.01122 -0.03458 0.000001000.00000 182 D94 0.00601 -0.02674 0.000001000.00000 183 D95 0.15964 -0.11757 0.000001000.00000 184 D96 -0.16185 0.16946 0.000001000.00000 185 D97 -0.14462 0.17730 0.000001000.00000 186 D98 0.00902 0.08647 0.000001000.00000 187 D99 -0.07612 0.11808 0.000001000.00000 188 D100 0.10722 -0.11096 0.000001000.00000 189 D101 0.00181 -0.03184 0.000001000.00000 190 D102 0.00928 -0.05241 0.000001000.00000 191 D103 0.00170 0.01505 0.000001000.00000 192 D104 -0.00843 0.01813 0.000001000.00000 193 D105 -0.00309 0.02484 0.000001000.00000 194 D106 -0.00504 0.00837 0.000001000.00000 195 D107 -0.17538 0.10264 0.000001000.00000 196 D108 0.00961 0.02092 0.000001000.00000 197 D109 0.00765 0.00445 0.000001000.00000 198 D110 -0.16268 0.09872 0.000001000.00000 199 D111 -0.10696 0.05969 0.000001000.00000 200 D112 -0.16467 0.05215 0.000001000.00000 201 D113 0.07773 -0.03885 0.000001000.00000 202 D114 0.02002 -0.04640 0.000001000.00000 203 D115 0.00826 0.00838 0.000001000.00000 204 D116 0.13024 -0.05209 0.000001000.00000 RFO step: Lambda0=5.520036161D-06 Lambda=-1.54994648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781842 RMS(Int)= 0.00023320 Iteration 2 RMS(Cart)= 0.00026978 RMS(Int)= 0.00008142 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00143 0.00000 -0.00552 -0.00548 2.63179 R2 2.64003 -0.00018 0.00000 0.00039 0.00048 2.64052 R3 2.07965 -0.00003 0.00000 0.00033 0.00033 2.07998 R4 2.81609 0.00051 0.00000 0.00069 0.00069 2.81678 R5 4.06602 -0.00004 0.00000 0.02364 0.02352 4.08955 R6 2.08379 -0.00011 0.00000 -0.00064 -0.00064 2.08315 R7 4.51491 -0.00003 0.00000 0.01896 0.01901 4.53392 R8 2.87801 -0.00047 0.00000 -0.00006 -0.00013 2.87788 R9 2.12804 0.00000 0.00000 0.00008 0.00008 2.12812 R10 2.12114 0.00002 0.00000 -0.00005 -0.00005 2.12109 R11 2.80985 0.00175 0.00000 0.00717 0.00712 2.81697 R12 2.12839 0.00007 0.00000 -0.00019 -0.00019 2.12820 R13 2.12195 -0.00006 0.00000 -0.00101 -0.00097 2.12099 R14 2.63302 0.00027 0.00000 -0.00077 -0.00071 2.63231 R15 4.09389 -0.00036 0.00000 -0.00653 -0.00664 4.08724 R16 2.08346 0.00004 0.00000 -0.00035 -0.00035 2.08311 R17 4.54143 0.00004 0.00000 -0.00352 -0.00357 4.53786 R18 2.07984 0.00003 0.00000 0.00011 0.00011 2.07995 R19 2.81611 -0.00004 0.00000 -0.00158 -0.00158 2.81453 R20 2.66472 -0.00047 0.00000 -0.00418 -0.00420 2.66052 R21 2.06684 -0.00028 0.00000 -0.00254 -0.00245 2.06439 R22 2.66059 0.00036 0.00000 0.00191 0.00190 2.66249 R23 2.30648 0.00026 0.00000 0.00006 0.00006 2.30654 R24 2.66227 0.00024 0.00000 0.00054 0.00053 2.66280 R25 2.81348 -0.00024 0.00000 0.00047 0.00047 2.81395 R26 2.30655 0.00028 0.00000 0.00005 0.00005 2.30660 R27 2.06236 0.00075 0.00000 0.00302 0.00308 2.06544 R28 4.19651 0.00055 0.00000 0.02172 0.02183 4.21835 A1 2.06124 0.00049 0.00000 0.00223 0.00215 2.06339 A2 2.10659 -0.00025 0.00000 0.00050 0.00051 2.10710 A3 2.10118 -0.00023 0.00000 -0.00109 -0.00108 2.10010 A4 2.09754 0.00018 0.00000 -0.00308 -0.00305 2.09450 A5 1.68314 0.00001 0.00000 0.00370 0.00375 1.68689 A6 2.09243 -0.00003 0.00000 0.00251 0.00250 2.09493 A7 2.15378 -0.00005 0.00000 0.00344 0.00317 2.15695 A8 1.65966 0.00004 0.00000 -0.00564 -0.00580 1.65386 A9 2.02586 -0.00019 0.00000 0.00195 0.00195 2.02781 A10 1.46649 -0.00005 0.00000 -0.01728 -0.01729 1.44920 A11 1.71288 0.00004 0.00000 -0.00191 -0.00187 1.71101 A12 1.41070 0.00011 0.00000 0.01143 0.01152 1.42222 A13 1.98261 0.00006 0.00000 0.00005 -0.00005 1.98256 A14 1.87603 0.00007 0.00000 -0.00045 -0.00040 1.87563 A15 1.91923 0.00001 0.00000 0.00143 0.00144 1.92067 A16 1.90311 0.00000 0.00000 0.00021 0.00027 1.90338 A17 1.92002 -0.00012 0.00000 -0.00076 -0.00076 1.91927 A18 1.85812 -0.00001 0.00000 -0.00052 -0.00054 1.85758 A19 1.98094 -0.00035 0.00000 0.00070 0.00065 1.98159 A20 1.90466 -0.00006 0.00000 -0.00120 -0.00115 1.90350 A21 1.91977 0.00031 0.00000 0.00029 0.00025 1.92003 A22 1.87558 0.00025 0.00000 -0.00024 -0.00023 1.87534 A23 1.92185 -0.00014 0.00000 -0.00040 -0.00043 1.92143 A24 1.85629 0.00002 0.00000 0.00085 0.00091 1.85720 A25 2.09309 -0.00012 0.00000 -0.00044 -0.00042 2.09267 A26 1.65106 0.00003 0.00000 0.00365 0.00344 1.65450 A27 2.03068 -0.00006 0.00000 -0.00131 -0.00127 2.02941 A28 1.43304 -0.00008 0.00000 0.01307 0.01295 1.44600 A29 1.69102 -0.00005 0.00000 -0.00171 -0.00161 1.68941 A30 2.09269 0.00017 0.00000 0.00137 0.00134 2.09403 A31 2.16129 0.00014 0.00000 -0.00139 -0.00144 2.15984 A32 1.71159 0.00004 0.00000 -0.00090 -0.00087 1.71072 A33 1.43716 -0.00007 0.00000 -0.01116 -0.01110 1.42607 A34 2.06285 -0.00032 0.00000 0.00067 0.00062 2.06347 A35 2.10022 0.00012 0.00000 -0.00057 -0.00057 2.09966 A36 2.10656 0.00022 0.00000 0.00088 0.00090 2.10747 A37 1.76043 -0.00006 0.00000 -0.01252 -0.01238 1.74805 A38 1.87256 0.00003 0.00000 0.00411 0.00388 1.87644 A39 1.54581 0.00007 0.00000 -0.00051 -0.00046 1.54535 A40 1.86560 0.00010 0.00000 0.00215 0.00215 1.86775 A41 2.09681 -0.00010 0.00000 0.00655 0.00646 2.10326 A42 2.20605 -0.00003 0.00000 -0.00447 -0.00438 2.20167 A43 1.90411 -0.00017 0.00000 -0.00164 -0.00165 1.90245 A44 2.35084 -0.00003 0.00000 0.00124 0.00124 2.35207 A45 2.02818 0.00020 0.00000 0.00045 0.00046 2.02863 A46 1.88388 -0.00005 0.00000 0.00035 0.00032 1.88420 A47 1.90380 -0.00014 0.00000 -0.00107 -0.00109 1.90272 A48 2.02768 0.00013 0.00000 0.00063 0.00064 2.02831 A49 2.35164 0.00001 0.00000 0.00046 0.00047 2.35211 A50 1.88127 0.00005 0.00000 -0.00227 -0.00249 1.87878 A51 1.72993 -0.00013 0.00000 0.01327 0.01342 1.74335 A52 1.54778 0.00002 0.00000 0.00053 0.00054 1.54833 A53 1.86713 0.00025 0.00000 0.00050 0.00047 1.86760 A54 2.20272 -0.00007 0.00000 -0.00147 -0.00139 2.20133 A55 2.10757 -0.00018 0.00000 -0.00435 -0.00442 2.10316 A56 1.73447 0.00007 0.00000 0.00801 0.00773 1.74220 A57 1.12045 0.00000 0.00000 0.00331 0.00323 1.12368 A58 1.12256 -0.00020 0.00000 -0.00168 -0.00171 1.12085 A59 0.96396 0.00027 0.00000 -0.00047 -0.00050 0.96346 A60 1.85005 -0.00002 0.00000 -0.02112 -0.02144 1.82861 D1 0.57872 0.00025 0.00000 0.00545 0.00545 0.58417 D2 -1.16181 0.00015 0.00000 0.01050 0.01064 -1.15117 D3 -2.96387 0.00010 0.00000 0.00984 0.00989 -2.95398 D4 -1.23364 0.00020 0.00000 0.02990 0.03000 -1.20364 D5 -2.74229 0.00030 0.00000 0.01564 0.01557 -2.72672 D6 1.80036 0.00020 0.00000 0.02068 0.02076 1.82112 D7 -0.00170 0.00015 0.00000 0.02003 0.02002 0.01832 D8 1.72853 0.00025 0.00000 0.04009 0.04013 1.76866 D9 -0.00191 -0.00008 0.00000 0.00209 0.00207 0.00016 D10 2.96481 0.00004 0.00000 0.00847 0.00839 2.97320 D11 -2.96466 -0.00012 0.00000 -0.00823 -0.00818 -2.97284 D12 0.00206 0.00000 0.00000 -0.00185 -0.00186 0.00020 D13 -0.53710 -0.00012 0.00000 -0.01778 -0.01780 -0.55490 D14 1.56989 -0.00004 0.00000 -0.01779 -0.01776 1.55213 D15 -2.69737 -0.00001 0.00000 -0.01792 -0.01787 -2.71525 D16 1.21673 -0.00005 0.00000 -0.01747 -0.01751 1.19923 D17 -2.95946 0.00003 0.00000 -0.01749 -0.01747 -2.97693 D18 -0.94354 0.00006 0.00000 -0.01761 -0.01758 -0.96112 D19 2.99080 -0.00001 0.00000 -0.02218 -0.02226 2.96854 D20 -1.18539 0.00007 0.00000 -0.02220 -0.02222 -1.20762 D21 0.83053 0.00010 0.00000 -0.02232 -0.02233 0.80820 D22 1.65174 -0.00016 0.00000 -0.02561 -0.02574 1.62600 D23 -2.52445 -0.00008 0.00000 -0.02562 -0.02570 -2.55016 D24 -0.50853 -0.00005 0.00000 -0.02574 -0.02581 -0.53434 D25 -0.90825 -0.00017 0.00000 -0.02965 -0.02967 -0.93792 D26 1.04113 -0.00007 0.00000 -0.03108 -0.03114 1.00999 D27 -3.01030 -0.00007 0.00000 -0.03519 -0.03517 -3.04547 D28 -3.02352 -0.00036 0.00000 -0.02610 -0.02612 -3.04964 D29 -1.07414 -0.00026 0.00000 -0.02753 -0.02759 -1.10173 D30 1.15762 -0.00026 0.00000 -0.03164 -0.03162 1.12599 D31 1.21257 -0.00018 0.00000 -0.02660 -0.02662 1.18595 D32 -3.12124 -0.00008 0.00000 -0.02803 -0.02808 3.13386 D33 -0.88948 -0.00009 0.00000 -0.03214 -0.03212 -0.92160 D34 0.15647 -0.00009 0.00000 -0.04175 -0.04179 0.11468 D35 -1.98055 -0.00026 0.00000 -0.02661 -0.02666 -2.00721 D36 2.24872 -0.00006 0.00000 -0.03041 -0.03033 2.21839 D37 -0.02975 0.00001 0.00000 0.02238 0.02239 -0.00736 D38 2.06136 0.00006 0.00000 0.02169 0.02172 2.08307 D39 -2.19162 0.00022 0.00000 0.02218 0.02229 -2.16934 D40 -2.12144 -0.00012 0.00000 0.02277 0.02274 -2.09870 D41 -0.03033 -0.00007 0.00000 0.02208 0.02206 -0.00827 D42 1.99987 0.00009 0.00000 0.02257 0.02263 2.02251 D43 2.13009 -0.00003 0.00000 0.02371 0.02366 2.15375 D44 -2.06199 0.00002 0.00000 0.02301 0.02298 -2.03900 D45 -0.03178 0.00018 0.00000 0.02350 0.02355 -0.00823 D46 0.58447 -0.00009 0.00000 -0.01792 -0.01792 0.56655 D47 -1.17253 -0.00002 0.00000 -0.01803 -0.01803 -1.19055 D48 -2.94157 -0.00007 0.00000 -0.01867 -0.01860 -2.96017 D49 -1.59132 -0.00017 0.00000 -0.02407 -0.02401 -1.61533 D50 -1.52310 0.00003 0.00000 -0.01667 -0.01672 -1.53982 D51 3.00308 0.00010 0.00000 -0.01678 -0.01683 2.98626 D52 1.23404 0.00005 0.00000 -0.01743 -0.01740 1.21664 D53 2.58429 -0.00005 0.00000 -0.02283 -0.02281 2.56148 D54 2.74521 -0.00005 0.00000 -0.01734 -0.01744 2.72777 D55 0.98821 0.00001 0.00000 -0.01745 -0.01755 0.97066 D56 -0.78083 -0.00003 0.00000 -0.01809 -0.01813 -0.79895 D57 0.56942 -0.00013 0.00000 -0.02350 -0.02353 0.54588 D58 1.57003 -0.00009 0.00000 0.02938 0.02924 1.59927 D59 -0.62581 0.00024 0.00000 0.02856 0.02853 -0.59728 D60 -2.65281 0.00001 0.00000 0.02858 0.02852 -2.62429 D61 -0.59300 0.00006 0.00000 0.00464 0.00468 -0.58833 D62 2.72413 -0.00005 0.00000 -0.00161 -0.00152 2.72260 D63 1.14124 0.00003 0.00000 0.00780 0.00765 1.14889 D64 -1.82482 -0.00008 0.00000 0.00155 0.00146 -1.82336 D65 2.94671 0.00009 0.00000 0.00603 0.00597 2.95269 D66 -0.01934 -0.00002 0.00000 -0.00022 -0.00022 -0.01956 D67 1.17412 -0.00006 0.00000 0.02162 0.02150 1.19562 D68 -1.79193 -0.00016 0.00000 0.01537 0.01530 -1.77663 D69 1.13948 0.00001 0.00000 -0.02716 -0.02714 1.11234 D70 3.08079 0.00025 0.00000 -0.02189 -0.02190 3.05889 D71 -1.09134 0.00006 0.00000 -0.02529 -0.02531 -1.11665 D72 -0.97096 0.00013 0.00000 -0.02712 -0.02709 -0.99806 D73 0.97035 0.00037 0.00000 -0.02185 -0.02186 0.94849 D74 3.08140 0.00019 0.00000 -0.02525 -0.02526 3.05614 D75 -3.09364 -0.00004 0.00000 -0.02791 -0.02789 -3.12153 D76 -1.15233 0.00020 0.00000 -0.02265 -0.02265 -1.17498 D77 0.95873 0.00001 0.00000 -0.02604 -0.02606 0.93266 D78 2.03796 0.00004 0.00000 -0.02189 -0.02193 2.01603 D79 -0.31690 0.00017 0.00000 0.01374 0.01374 -0.30317 D80 -0.07196 0.00022 0.00000 -0.03015 -0.03015 -0.10211 D81 -2.42682 0.00034 0.00000 0.00548 0.00552 -2.42131 D82 -2.18427 0.00002 0.00000 -0.02365 -0.02373 -2.20800 D83 1.74404 0.00014 0.00000 0.01198 0.01194 1.75599 D84 1.95034 0.00004 0.00000 0.00012 -0.00002 1.95032 D85 -1.20480 0.00007 0.00000 0.00507 0.00497 -1.19983 D86 -0.00438 0.00001 0.00000 -0.00002 0.00004 -0.00434 D87 3.12367 0.00003 0.00000 0.00493 0.00503 3.12869 D88 -2.67994 0.00007 0.00000 -0.00641 -0.00651 -2.68645 D89 0.44811 0.00009 0.00000 -0.00145 -0.00152 0.44659 D90 -0.03912 0.00004 0.00000 0.03259 0.03257 -0.00655 D91 -1.88536 0.00005 0.00000 0.01835 0.01828 -1.86708 D92 1.73806 0.00007 0.00000 0.03074 0.03061 1.76867 D93 1.83725 0.00003 0.00000 0.02109 0.02114 1.85839 D94 -0.00899 0.00005 0.00000 0.00686 0.00684 -0.00215 D95 -2.66875 0.00006 0.00000 0.01925 0.01917 -2.64958 D96 -1.80817 -0.00006 0.00000 0.03200 0.03208 -1.77609 D97 2.62878 -0.00004 0.00000 0.01777 0.01778 2.64656 D98 -0.03099 -0.00003 0.00000 0.03016 0.03011 -0.00087 D99 -1.77575 0.00003 0.00000 0.01421 0.01407 -1.76168 D100 1.92936 0.00008 0.00000 0.00369 0.00346 1.93282 D101 0.01667 -0.00006 0.00000 -0.00725 -0.00733 0.00934 D102 -3.11419 -0.00008 0.00000 -0.01119 -0.01129 -3.12548 D103 -0.02230 0.00009 0.00000 0.01156 0.01162 -0.01068 D104 3.10908 0.00010 0.00000 0.01292 0.01302 3.12210 D105 -1.93293 -0.00016 0.00000 -0.01450 -0.01437 -1.94730 D106 0.01959 -0.00009 0.00000 -0.01160 -0.01161 0.00797 D107 2.71102 -0.00007 0.00000 -0.02232 -0.02221 2.68881 D108 1.22156 -0.00017 0.00000 -0.01622 -0.01614 1.20543 D109 -3.10910 -0.00009 0.00000 -0.01332 -0.01338 -3.12248 D110 -0.41767 -0.00008 0.00000 -0.02404 -0.02398 -0.44164 D111 -1.94107 -0.00005 0.00000 0.00284 0.00309 -1.93798 D112 -1.29122 0.00017 0.00000 0.02499 0.02492 -1.26630 D113 1.74239 -0.00015 0.00000 0.01545 0.01558 1.75797 D114 2.39224 0.00008 0.00000 0.03761 0.03741 2.42966 D115 0.42715 0.00007 0.00000 -0.01626 -0.01642 0.41073 D116 -0.29876 0.00005 0.00000 -0.04171 -0.04155 -0.34031 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.068362 0.001800 NO RMS Displacement 0.017830 0.001200 NO Predicted change in Energy=-7.913717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371634 -0.653248 0.537705 2 6 0 1.365288 -1.363236 -0.131722 3 6 0 2.743867 -0.804711 -0.228592 4 6 0 2.782735 0.716777 -0.281637 5 6 0 1.433373 1.348663 -0.236279 6 6 0 0.406654 0.742583 0.484028 7 6 0 0.791007 -0.772007 -2.132710 8 6 0 -0.645671 -1.164528 -2.120391 9 8 0 -1.439452 -0.001219 -2.161746 10 6 0 -0.576765 1.111777 -2.212282 11 6 0 0.833425 0.634172 -2.187585 12 1 0 -0.503722 -1.171472 0.958044 13 1 0 1.272212 -2.454055 -0.260693 14 1 0 3.315140 -1.155779 0.676183 15 1 0 3.270557 -1.232956 -1.122495 16 1 0 3.365383 1.100872 0.602278 17 1 0 3.336284 1.055111 -1.197522 18 1 0 1.393224 2.429480 -0.449275 19 1 0 -0.440987 1.334306 0.861953 20 1 0 1.549261 -1.455230 -2.522134 21 8 0 -1.246257 -2.226712 -2.091323 22 8 0 -1.112464 2.206800 -2.274005 23 1 0 1.631464 1.238132 -2.626875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392683 0.000000 3 C 2.497528 1.490576 0.000000 4 C 2.891660 2.521524 1.522908 0.000000 5 C 2.394575 2.714769 2.520808 1.490676 0.000000 6 C 1.397301 2.394285 2.892147 2.496532 1.392957 7 C 2.705752 2.164094 2.727710 3.099989 2.916561 8 C 2.891675 2.835180 3.898377 4.321376 3.766753 9 O 3.315449 3.720572 4.677910 4.677306 3.712510 10 C 3.402528 3.771736 4.316775 3.894824 2.828667 11 C 3.049247 2.915320 3.091574 2.727503 2.162876 12 H 1.100676 2.171995 3.476989 3.987868 3.395560 13 H 2.165961 1.102353 2.210687 3.512306 3.806210 14 H 2.989305 2.120772 1.126153 2.169640 3.262800 15 H 3.390587 2.151430 1.122434 2.178639 3.290195 16 H 3.470395 3.257448 2.169763 1.126195 2.120670 17 H 3.836489 3.296840 2.179155 1.122377 2.152029 18 H 3.394258 3.806090 3.511827 2.211831 1.102336 19 H 2.171603 3.395108 3.988481 3.475849 2.172451 20 H 3.375292 2.399245 2.666570 3.355428 3.619445 21 O 3.464844 3.377247 4.627413 5.307718 4.837863 22 O 4.276462 4.844976 5.303226 4.621934 3.371945 23 H 3.896031 3.614381 3.341019 2.664090 2.401334 6 7 8 9 10 6 C 0.000000 7 C 3.047791 0.000000 8 C 3.395210 1.489385 0.000000 9 O 3.310811 2.360064 1.408930 0.000000 10 C 2.893701 2.329329 2.279201 1.409093 0.000000 11 C 2.707656 1.407889 2.329713 2.360160 1.489077 12 H 2.171884 3.374708 3.081713 3.460949 3.907624 13 H 3.394451 2.562283 2.966418 4.121108 4.465711 14 H 3.478504 3.795841 4.848600 5.656235 5.350884 15 H 3.832181 2.716832 4.041945 4.978092 4.635439 16 H 2.982689 4.197053 5.351030 5.651626 4.843800 17 H 3.392347 3.269766 4.651284 4.985300 4.042882 18 H 2.165640 3.666898 4.457198 4.106690 2.953877 19 H 1.100663 3.862949 3.896209 3.453015 3.085267 20 H 3.895246 1.092426 2.250252 3.343117 3.347465 21 O 4.263949 2.503662 1.220567 2.234972 3.407105 22 O 3.472520 3.537861 3.406955 2.234921 1.220598 23 H 3.379859 2.234105 3.348827 3.344079 2.250362 11 12 13 14 15 11 C 0.000000 12 H 3.865656 0.000000 13 H 3.666415 2.506847 0.000000 14 H 4.190943 3.829282 2.595537 0.000000 15 H 3.249646 4.310174 2.495429 1.800885 0.000000 16 H 3.796309 4.501121 4.214687 2.258419 2.903547 17 H 2.724283 4.934550 4.177593 2.898146 2.290240 18 H 2.560903 4.306484 4.888673 4.220722 4.170256 19 H 3.378460 2.508405 4.306631 4.510379 4.929952 20 H 2.233819 4.050542 2.487674 3.665683 2.229631 21 O 3.538220 3.311122 3.121791 5.441722 4.725229 22 O 2.503419 4.714809 5.609249 6.293983 5.689356 23 H 1.092982 4.818387 4.400014 4.413136 3.325065 16 17 18 19 20 16 H 0.000000 17 H 1.800617 0.000000 18 H 2.600072 2.494844 0.000000 19 H 3.822352 4.311283 2.506602 0.000000 20 H 4.426501 3.354081 4.405912 4.816082 0.000000 21 O 6.292498 5.706919 5.598509 4.695865 2.931843 22 O 5.435733 4.719805 3.107683 3.323606 4.533962 23 H 3.667799 2.232254 2.493593 4.059091 2.696651 21 22 23 21 O 0.000000 22 O 4.439291 0.000000 23 H 4.535773 2.931207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848210 -0.706585 -1.432912 2 6 0 -1.307731 -1.358603 -0.291300 3 6 0 -2.401635 -0.755648 0.522109 4 6 0 -2.401213 0.767217 0.510741 5 6 0 -1.300451 1.356126 -0.303891 6 6 0 -0.844520 0.690695 -1.439522 7 6 0 0.278407 -0.703465 1.027132 8 6 0 1.467848 -1.138906 0.243621 9 8 0 2.154814 0.000887 -0.219019 10 6 0 1.466444 1.140294 0.242979 11 6 0 0.276619 0.704421 1.025080 12 1 0 -0.352368 -1.267484 -2.239771 13 1 0 -1.161369 -2.445529 -0.180157 14 1 0 -3.378674 -1.126197 0.102217 15 1 0 -2.347298 -1.131056 1.578506 16 1 0 -3.374515 1.132081 0.077298 17 1 0 -2.355349 1.159107 1.561479 18 1 0 -1.146765 2.443066 -0.203463 19 1 0 -0.345782 1.240882 -2.251934 20 1 0 -0.139699 -1.347234 1.804398 21 8 0 1.949800 -2.218859 -0.058388 22 8 0 1.949461 2.220432 -0.056780 23 1 0 -0.144124 1.349411 1.800692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576517 0.8579818 0.6509170 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6112122944 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004815 -0.000753 0.001407 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) = -0.515027331306E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110490 -0.000278174 0.000036229 2 6 0.000130317 -0.000053812 0.000064844 3 6 0.000007558 -0.000016104 0.000062076 4 6 -0.000153891 0.000088733 0.000064389 5 6 0.000086314 -0.000048372 0.000298068 6 6 0.000075787 0.000331499 -0.000093240 7 6 -0.000232174 -0.000076536 -0.000163538 8 6 0.000054481 0.000006897 0.000221130 9 8 0.000026437 0.000032828 -0.000060611 10 6 -0.000227682 0.000100720 0.000005509 11 6 -0.000093462 0.000193180 -0.000415165 12 1 0.000012512 0.000017769 -0.000000131 13 1 -0.000095211 -0.000001283 0.000039805 14 1 -0.000023677 -0.000012297 -0.000009496 15 1 0.000041620 0.000029426 -0.000008703 16 1 -0.000034867 0.000012059 -0.000008487 17 1 -0.000017081 -0.000095346 -0.000040775 18 1 0.000018415 0.000005368 0.000004732 19 1 0.000008759 0.000015447 -0.000051698 20 1 0.000241577 -0.000269313 -0.000052847 21 8 0.000013553 0.000047079 -0.000080590 22 8 0.000032816 -0.000069811 0.000052039 23 1 0.000017409 0.000040045 0.000136460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415165 RMS 0.000120647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274005 RMS 0.000048755 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 24 25 26 30 31 37 38 39 40 41 42 43 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 --- -0.04037 0.00059 0.00260 0.00733 0.00795 Eigenvalues --- 0.00797 0.00989 0.01204 0.01489 0.01591 Eigenvalues --- 0.01878 0.01912 0.02117 0.02270 0.02464 Eigenvalues --- 0.02594 0.02996 0.03114 0.03250 0.03371 Eigenvalues --- 0.03506 0.03510 0.03711 0.03907 0.03927 Eigenvalues --- 0.04276 0.04399 0.05137 0.05780 0.06669 Eigenvalues --- 0.07159 0.07962 0.09589 0.09896 0.10064 Eigenvalues --- 0.11052 0.13828 0.13886 0.15718 0.21100 Eigenvalues --- 0.25268 0.26039 0.26892 0.28645 0.29478 Eigenvalues --- 0.31278 0.31750 0.32288 0.32903 0.33308 Eigenvalues --- 0.34274 0.35521 0.35788 0.36142 0.36553 Eigenvalues --- 0.37492 0.39294 0.42028 0.49651 0.52528 Eigenvalues --- 0.64086 1.16283 1.173331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 D96 1 0.47140 0.39377 0.20905 0.17766 0.16638 R7 D88 A57 D5 A39 1 0.16012 -0.15976 0.15965 -0.15230 -0.13359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 -0.08574 0.00022 -0.04037 2 R2 -0.03032 0.06966 0.00005 0.00059 3 R3 -0.00343 0.00206 0.00004 0.00260 4 R4 0.01929 -0.01803 -0.00003 0.00733 5 R5 -0.35652 0.47140 -0.00002 0.00795 6 R6 0.00770 -0.00743 0.00002 0.00797 7 R7 -0.04106 0.16012 -0.00003 0.00989 8 R8 -0.01206 0.00263 0.00005 0.01204 9 R9 -0.00335 0.00310 -0.00004 0.01489 10 R10 -0.00156 -0.00125 -0.00006 0.01591 11 R11 0.00207 -0.03180 0.00004 0.01878 12 R12 -0.00338 0.00431 0.00001 0.01912 13 R13 -0.01005 0.01372 0.00003 0.02117 14 R14 0.05003 -0.09457 -0.00002 0.02270 15 R15 -0.36239 0.39377 -0.00002 0.02464 16 R16 0.00772 -0.00731 0.00003 0.02594 17 R17 -0.03670 0.20905 -0.00008 0.02996 18 R18 -0.00342 0.00517 0.00003 0.03114 19 R19 0.01495 0.00443 0.00002 0.03250 20 R20 0.09812 -0.07672 0.00002 0.03371 21 R21 0.01322 -0.02531 0.00008 0.03506 22 R22 -0.01400 -0.00900 0.00002 0.03510 23 R23 -0.00040 -0.00206 0.00007 0.03711 24 R24 -0.01532 0.00099 -0.00004 0.03907 25 R25 0.01313 0.01462 -0.00001 0.03927 26 R26 -0.00041 -0.00241 -0.00001 0.04276 27 R27 0.01933 -0.04744 0.00000 0.04399 28 R28 0.18627 0.09610 0.00004 0.05137 29 A1 -0.01460 0.01236 0.00008 0.05780 30 A2 -0.00485 0.01882 0.00005 0.06669 31 A3 0.02642 -0.03351 0.00003 0.07159 32 A4 -0.03568 0.02736 0.00005 0.07962 33 A5 0.02998 -0.06470 -0.00003 0.09589 34 A6 -0.01722 0.03402 0.00002 0.09896 35 A7 0.04039 -0.09096 0.00002 0.10064 36 A8 0.06659 -0.05023 -0.00003 0.11052 37 A9 -0.00538 -0.00206 0.00002 0.13828 38 A10 0.05857 -0.03425 -0.00011 0.13886 39 A11 0.05569 -0.03919 -0.00002 0.15718 40 A12 0.05031 -0.02796 0.00021 0.21100 41 A13 -0.01387 0.02125 0.00014 0.25268 42 A14 0.00730 -0.00902 0.00016 0.26039 43 A15 -0.00443 -0.00535 -0.00015 0.26892 44 A16 0.00323 -0.02278 -0.00011 0.28645 45 A17 0.00332 0.01250 -0.00005 0.29478 46 A18 0.00591 0.00134 -0.00003 0.31278 47 A19 -0.00663 0.01122 0.00004 0.31750 48 A20 0.00401 -0.00830 0.00000 0.32288 49 A21 0.01167 0.00403 -0.00006 0.32903 50 A22 0.00449 -0.00891 -0.00011 0.33308 51 A23 -0.01867 0.01149 0.00007 0.34274 52 A24 0.00602 -0.01163 -0.00008 0.35521 53 A25 -0.03132 0.02980 0.00005 0.35788 54 A26 0.06774 -0.02920 0.00007 0.36142 55 A27 -0.01002 -0.00842 -0.00006 0.36553 56 A28 0.05764 -0.00866 0.00003 0.37492 57 A29 0.03186 -0.04558 -0.00013 0.39294 58 A30 -0.01746 0.02537 -0.00018 0.42028 59 A31 0.04298 -0.08244 -0.00022 0.49651 60 A32 0.05272 -0.04571 0.00014 0.52528 61 A33 0.04672 -0.03133 0.00027 0.64086 62 A34 -0.01774 0.02309 -0.00001 1.16283 63 A35 0.02769 -0.03785 -0.00007 1.17333 64 A36 -0.00277 0.01152 0.000001000.00000 65 A37 -0.00647 -0.03505 0.000001000.00000 66 A38 0.00824 -0.01452 0.000001000.00000 67 A39 0.14541 -0.13359 0.000001000.00000 68 A40 -0.02599 0.02374 0.000001000.00000 69 A41 0.01468 0.02351 0.000001000.00000 70 A42 -0.06626 0.04789 0.000001000.00000 71 A43 0.02146 -0.00715 0.000001000.00000 72 A44 -0.01341 0.00639 0.000001000.00000 73 A45 -0.00812 0.00095 0.000001000.00000 74 A46 0.00529 -0.01361 0.000001000.00000 75 A47 0.01847 0.00493 0.000001000.00000 76 A48 -0.00662 -0.00276 0.000001000.00000 77 A49 -0.01197 -0.00217 0.000001000.00000 78 A50 0.00781 -0.01575 0.000001000.00000 79 A51 -0.01359 -0.00135 0.000001000.00000 80 A52 0.14925 -0.06504 0.000001000.00000 81 A53 -0.01924 -0.00766 0.000001000.00000 82 A54 -0.06898 0.03919 0.000001000.00000 83 A55 0.01158 0.01252 0.000001000.00000 84 A56 -0.02751 0.02436 0.000001000.00000 85 A57 -0.15520 0.15965 0.000001000.00000 86 A58 -0.15988 0.10106 0.000001000.00000 87 A59 -0.02250 -0.03867 0.000001000.00000 88 A60 -0.12357 0.04769 0.000001000.00000 89 D1 0.11470 -0.13351 0.000001000.00000 90 D2 0.02600 -0.04125 0.000001000.00000 91 D3 -0.05411 0.03660 0.000001000.00000 92 D4 0.03118 -0.04023 0.000001000.00000 93 D5 0.16373 -0.15230 0.000001000.00000 94 D6 0.07504 -0.06004 0.000001000.00000 95 D7 -0.00507 0.01781 0.000001000.00000 96 D8 0.08021 -0.05902 0.000001000.00000 97 D9 -0.00250 0.01069 0.000001000.00000 98 D10 0.04477 -0.00954 0.000001000.00000 99 D11 -0.04821 0.02416 0.000001000.00000 100 D12 -0.00093 0.00393 0.000001000.00000 101 D13 -0.10983 0.12503 0.000001000.00000 102 D14 -0.10937 0.10340 0.000001000.00000 103 D15 -0.10063 0.09719 0.000001000.00000 104 D16 -0.04144 0.02427 0.000001000.00000 105 D17 -0.04098 0.00264 0.000001000.00000 106 D18 -0.03225 -0.00357 0.000001000.00000 107 D19 0.05499 -0.04641 0.000001000.00000 108 D20 0.05545 -0.06804 0.000001000.00000 109 D21 0.06418 -0.07425 0.000001000.00000 110 D22 -0.03488 0.00323 0.000001000.00000 111 D23 -0.03442 -0.01840 0.000001000.00000 112 D24 -0.02569 -0.02461 0.000001000.00000 113 D25 0.02863 0.00430 0.000001000.00000 114 D26 0.00011 0.01132 0.000001000.00000 115 D27 -0.01394 0.00887 0.000001000.00000 116 D28 0.04765 -0.00346 0.000001000.00000 117 D29 0.01913 0.00356 0.000001000.00000 118 D30 0.00508 0.00111 0.000001000.00000 119 D31 0.03043 0.01531 0.000001000.00000 120 D32 0.00191 0.02233 0.000001000.00000 121 D33 -0.01214 0.01989 0.000001000.00000 122 D34 -0.01396 0.00451 0.000001000.00000 123 D35 -0.02204 0.01908 0.000001000.00000 124 D36 0.00817 0.00711 0.000001000.00000 125 D37 0.00025 -0.00792 0.000001000.00000 126 D38 0.00446 -0.01778 0.000001000.00000 127 D39 0.02063 -0.03431 0.000001000.00000 128 D40 -0.00229 0.00573 0.000001000.00000 129 D41 0.00192 -0.00413 0.000001000.00000 130 D42 0.01810 -0.02066 0.000001000.00000 131 D43 -0.01314 0.01018 0.000001000.00000 132 D44 -0.00893 0.00033 0.000001000.00000 133 D45 0.00725 -0.01621 0.000001000.00000 134 D46 0.11057 -0.10616 0.000001000.00000 135 D47 0.03866 -0.04107 0.000001000.00000 136 D48 -0.05435 0.02737 0.000001000.00000 137 D49 0.03226 -0.01098 0.000001000.00000 138 D50 0.10655 -0.09654 0.000001000.00000 139 D51 0.03464 -0.03145 0.000001000.00000 140 D52 -0.05837 0.03698 0.000001000.00000 141 D53 0.02824 -0.00137 0.000001000.00000 142 D54 0.10668 -0.08381 0.000001000.00000 143 D55 0.03477 -0.01872 0.000001000.00000 144 D56 -0.05824 0.04972 0.000001000.00000 145 D57 0.02837 0.01137 0.000001000.00000 146 D58 -0.01139 -0.00524 0.000001000.00000 147 D59 0.00209 -0.03070 0.000001000.00000 148 D60 0.00295 -0.01960 0.000001000.00000 149 D61 -0.11276 0.10773 0.000001000.00000 150 D62 -0.16331 0.13301 0.000001000.00000 151 D63 -0.02084 0.05244 0.000001000.00000 152 D64 -0.07138 0.07772 0.000001000.00000 153 D65 0.05680 -0.02338 0.000001000.00000 154 D66 0.00626 0.00190 0.000001000.00000 155 D67 -0.02539 0.05919 0.000001000.00000 156 D68 -0.07594 0.08447 0.000001000.00000 157 D69 -0.01601 0.00762 0.000001000.00000 158 D70 -0.04022 -0.00625 0.000001000.00000 159 D71 -0.00121 -0.00593 0.000001000.00000 160 D72 -0.00222 -0.00957 0.000001000.00000 161 D73 -0.02643 -0.02345 0.000001000.00000 162 D74 0.01258 -0.02312 0.000001000.00000 163 D75 -0.00373 -0.01456 0.000001000.00000 164 D76 -0.02794 -0.02844 0.000001000.00000 165 D77 0.01107 -0.02811 0.000001000.00000 166 D78 0.02583 -0.01348 0.000001000.00000 167 D79 -0.00634 -0.00784 0.000001000.00000 168 D80 0.01249 -0.02257 0.000001000.00000 169 D81 -0.01968 -0.01694 0.000001000.00000 170 D82 -0.00814 -0.01330 0.000001000.00000 171 D83 -0.04031 -0.00767 0.000001000.00000 172 D84 -0.00691 0.01408 0.000001000.00000 173 D85 -0.01755 0.04488 0.000001000.00000 174 D86 -0.00508 0.03652 0.000001000.00000 175 D87 -0.01572 0.06732 0.000001000.00000 176 D88 0.16436 -0.15976 0.000001000.00000 177 D89 0.15372 -0.12896 0.000001000.00000 178 D90 -0.00099 0.00020 0.000001000.00000 179 D91 0.01924 0.01148 0.000001000.00000 180 D92 0.17048 -0.08019 0.000001000.00000 181 D93 -0.01585 -0.03533 0.000001000.00000 182 D94 0.00439 -0.02405 0.000001000.00000 183 D95 0.15563 -0.11572 0.000001000.00000 184 D96 -0.16913 0.16638 0.000001000.00000 185 D97 -0.14890 0.17766 0.000001000.00000 186 D98 0.00234 0.08599 0.000001000.00000 187 D99 -0.08031 0.11825 0.000001000.00000 188 D100 0.10606 -0.10945 0.000001000.00000 189 D101 0.00372 -0.03394 0.000001000.00000 190 D102 0.01220 -0.05836 0.000001000.00000 191 D103 -0.00103 0.01887 0.000001000.00000 192 D104 -0.01151 0.01866 0.000001000.00000 193 D105 0.00063 0.02428 0.000001000.00000 194 D106 -0.00228 0.00416 0.000001000.00000 195 D107 -0.17001 0.09916 0.000001000.00000 196 D108 0.01378 0.02453 0.000001000.00000 197 D109 0.01087 0.00442 0.000001000.00000 198 D110 -0.15686 0.09942 0.000001000.00000 199 D111 -0.10761 0.06016 0.000001000.00000 200 D112 -0.16969 0.05295 0.000001000.00000 201 D113 0.07406 -0.03918 0.000001000.00000 202 D114 0.01198 -0.04638 0.000001000.00000 203 D115 0.01228 0.00455 0.000001000.00000 204 D116 0.14268 -0.05764 0.000001000.00000 RFO step: Lambda0=1.153693735D-06 Lambda=-7.41807319D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00608099 RMS(Int)= 0.00002740 Iteration 2 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 -0.00005 0.00000 0.00070 0.00071 2.63250 R2 2.64052 0.00026 0.00000 0.00022 0.00023 2.64074 R3 2.07998 -0.00002 0.00000 -0.00012 -0.00012 2.07985 R4 2.81678 -0.00001 0.00000 -0.00057 -0.00057 2.81621 R5 4.08955 0.00010 0.00000 -0.00489 -0.00490 4.08465 R6 2.08315 0.00000 0.00000 0.00003 0.00003 2.08318 R7 4.53392 0.00010 0.00000 0.00117 0.00117 4.53509 R8 2.87788 0.00008 0.00000 0.00004 0.00004 2.87792 R9 2.12812 -0.00002 0.00000 -0.00002 -0.00002 2.12810 R10 2.12109 0.00002 0.00000 -0.00005 -0.00005 2.12104 R11 2.81697 -0.00011 0.00000 -0.00134 -0.00135 2.81562 R12 2.12820 -0.00002 0.00000 -0.00014 -0.00014 2.12806 R13 2.12099 0.00001 0.00000 0.00042 0.00043 2.12142 R14 2.63231 -0.00020 0.00000 -0.00007 -0.00007 2.63224 R15 4.08724 0.00014 0.00000 -0.00077 -0.00078 4.08646 R16 2.08311 0.00000 0.00000 0.00014 0.00014 2.08325 R17 4.53786 0.00005 0.00000 -0.00508 -0.00509 4.53278 R18 2.07995 -0.00002 0.00000 -0.00007 -0.00007 2.07988 R19 2.81453 -0.00005 0.00000 -0.00049 -0.00049 2.81404 R20 2.66052 0.00023 0.00000 0.00120 0.00119 2.66172 R21 2.06439 0.00027 0.00000 0.00144 0.00144 2.06583 R22 2.66249 0.00005 0.00000 0.00015 0.00015 2.66264 R23 2.30654 -0.00005 0.00000 0.00000 0.00000 2.30654 R24 2.66280 -0.00004 0.00000 -0.00047 -0.00047 2.66233 R25 2.81395 0.00014 0.00000 0.00043 0.00043 2.81438 R26 2.30660 -0.00008 0.00000 -0.00010 -0.00010 2.30650 R27 2.06544 -0.00004 0.00000 -0.00042 -0.00041 2.06503 R28 4.21835 0.00001 0.00000 -0.00464 -0.00462 4.21373 A1 2.06339 0.00003 0.00000 -0.00041 -0.00042 2.06297 A2 2.10710 0.00000 0.00000 0.00032 0.00032 2.10742 A3 2.10010 -0.00002 0.00000 0.00006 0.00006 2.10016 A4 2.09450 -0.00006 0.00000 -0.00163 -0.00164 2.09286 A5 1.68689 -0.00001 0.00000 0.00215 0.00216 1.68905 A6 2.09493 -0.00002 0.00000 -0.00125 -0.00125 2.09367 A7 2.15695 0.00004 0.00000 0.00273 0.00273 2.15968 A8 1.65386 0.00003 0.00000 0.00194 0.00193 1.65579 A9 2.02781 0.00007 0.00000 0.00144 0.00144 2.02925 A10 1.44920 0.00003 0.00000 -0.00057 -0.00058 1.44862 A11 1.71101 0.00000 0.00000 -0.00036 -0.00036 1.71065 A12 1.42222 -0.00002 0.00000 0.00213 0.00213 1.42435 A13 1.98256 -0.00003 0.00000 -0.00088 -0.00092 1.98164 A14 1.87563 0.00000 0.00000 -0.00047 -0.00045 1.87519 A15 1.92067 0.00003 0.00000 0.00093 0.00093 1.92160 A16 1.90338 0.00001 0.00000 0.00036 0.00036 1.90374 A17 1.91927 0.00000 0.00000 -0.00009 -0.00007 1.91919 A18 1.85758 -0.00001 0.00000 0.00021 0.00020 1.85778 A19 1.98159 0.00009 0.00000 0.00071 0.00070 1.98228 A20 1.90350 -0.00001 0.00000 0.00021 0.00022 1.90372 A21 1.92003 -0.00005 0.00000 -0.00173 -0.00171 1.91831 A22 1.87534 -0.00005 0.00000 0.00026 0.00027 1.87561 A23 1.92143 -0.00001 0.00000 0.00020 0.00018 1.92161 A24 1.85720 0.00003 0.00000 0.00038 0.00038 1.85758 A25 2.09267 -0.00002 0.00000 0.00124 0.00124 2.09391 A26 1.65450 0.00001 0.00000 0.00015 0.00013 1.65463 A27 2.02941 0.00002 0.00000 -0.00076 -0.00076 2.02865 A28 1.44600 0.00002 0.00000 0.00292 0.00291 1.44891 A29 1.68941 0.00001 0.00000 -0.00142 -0.00142 1.68799 A30 2.09403 0.00000 0.00000 -0.00021 -0.00021 2.09382 A31 2.15984 -0.00001 0.00000 -0.00137 -0.00138 2.15847 A32 1.71072 -0.00001 0.00000 0.00064 0.00065 1.71137 A33 1.42607 0.00000 0.00000 -0.00255 -0.00255 1.42352 A34 2.06347 -0.00001 0.00000 -0.00036 -0.00038 2.06309 A35 2.09966 0.00004 0.00000 0.00078 0.00078 2.10044 A36 2.10747 -0.00003 0.00000 -0.00047 -0.00047 2.10700 A37 1.74805 0.00003 0.00000 -0.00426 -0.00425 1.74380 A38 1.87644 0.00000 0.00000 0.00154 0.00151 1.87795 A39 1.54535 -0.00006 0.00000 0.00264 0.00264 1.54798 A40 1.86775 -0.00005 0.00000 -0.00040 -0.00040 1.86735 A41 2.10326 0.00003 0.00000 -0.00063 -0.00063 2.10263 A42 2.20167 0.00005 0.00000 0.00078 0.00078 2.20246 A43 1.90245 0.00004 0.00000 0.00049 0.00049 1.90294 A44 2.35207 -0.00001 0.00000 -0.00011 -0.00011 2.35197 A45 2.02863 -0.00004 0.00000 -0.00040 -0.00040 2.02823 A46 1.88420 0.00006 0.00000 -0.00002 -0.00003 1.88417 A47 1.90272 -0.00005 0.00000 0.00011 0.00010 1.90282 A48 2.02831 0.00002 0.00000 0.00025 0.00025 2.02856 A49 2.35211 0.00003 0.00000 -0.00034 -0.00034 2.35177 A50 1.87878 -0.00003 0.00000 -0.00169 -0.00170 1.87707 A51 1.74335 0.00001 0.00000 0.00326 0.00327 1.74662 A52 1.54833 -0.00003 0.00000 -0.00226 -0.00226 1.54606 A53 1.86760 0.00000 0.00000 -0.00015 -0.00015 1.86745 A54 2.20133 -0.00001 0.00000 0.00037 0.00037 2.20169 A55 2.10316 0.00003 0.00000 0.00036 0.00037 2.10352 A56 1.74220 0.00002 0.00000 0.00373 0.00369 1.74589 A57 1.12368 0.00000 0.00000 -0.00289 -0.00289 1.12078 A58 1.12085 0.00005 0.00000 0.00182 0.00182 1.12267 A59 0.96346 -0.00003 0.00000 0.00102 0.00101 0.96448 A60 1.82861 0.00001 0.00000 -0.00445 -0.00451 1.82411 D1 0.58417 0.00001 0.00000 0.00399 0.00398 0.58815 D2 -1.15117 0.00000 0.00000 0.00076 0.00077 -1.15040 D3 -2.95398 0.00001 0.00000 0.00018 0.00018 -2.95380 D4 -1.20364 -0.00001 0.00000 0.00410 0.00412 -1.19952 D5 -2.72672 0.00001 0.00000 0.00377 0.00376 -2.72296 D6 1.82112 -0.00001 0.00000 0.00054 0.00054 1.82166 D7 0.01832 0.00000 0.00000 -0.00005 -0.00004 0.01827 D8 1.76866 -0.00001 0.00000 0.00388 0.00389 1.77255 D9 0.00016 -0.00002 0.00000 0.00090 0.00090 0.00106 D10 2.97320 -0.00001 0.00000 0.00045 0.00044 2.97364 D11 -2.97284 -0.00001 0.00000 0.00110 0.00110 -2.97174 D12 0.00020 -0.00001 0.00000 0.00064 0.00064 0.00084 D13 -0.55490 0.00000 0.00000 -0.01107 -0.01107 -0.56597 D14 1.55213 -0.00001 0.00000 -0.01150 -0.01150 1.54063 D15 -2.71525 0.00000 0.00000 -0.01103 -0.01102 -2.72626 D16 1.19923 -0.00001 0.00000 -0.00770 -0.00770 1.19153 D17 -2.97693 -0.00002 0.00000 -0.00813 -0.00813 -2.98506 D18 -0.96112 -0.00001 0.00000 -0.00766 -0.00765 -0.96877 D19 2.96854 0.00002 0.00000 -0.00684 -0.00684 2.96170 D20 -1.20762 0.00002 0.00000 -0.00727 -0.00727 -1.21489 D21 0.80820 0.00002 0.00000 -0.00679 -0.00679 0.80141 D22 1.62600 0.00005 0.00000 -0.00861 -0.00862 1.61739 D23 -2.55016 0.00004 0.00000 -0.00904 -0.00905 -2.55920 D24 -0.53434 0.00005 0.00000 -0.00857 -0.00857 -0.54291 D25 -0.93792 0.00002 0.00000 -0.00682 -0.00682 -0.94474 D26 1.00999 -0.00003 0.00000 -0.00851 -0.00852 1.00147 D27 -3.04547 -0.00001 0.00000 -0.00636 -0.00635 -3.05182 D28 -3.04964 0.00008 0.00000 -0.00587 -0.00587 -3.05551 D29 -1.10173 0.00003 0.00000 -0.00757 -0.00757 -1.10930 D30 1.12599 0.00006 0.00000 -0.00541 -0.00541 1.12059 D31 1.18595 -0.00001 0.00000 -0.00768 -0.00768 1.17827 D32 3.13386 -0.00005 0.00000 -0.00938 -0.00938 3.12448 D33 -0.92160 -0.00003 0.00000 -0.00722 -0.00721 -0.92881 D34 0.11468 0.00000 0.00000 -0.00741 -0.00742 0.10726 D35 -2.00721 0.00004 0.00000 -0.00573 -0.00572 -2.01292 D36 2.21839 -0.00003 0.00000 -0.00689 -0.00688 2.21151 D37 -0.00736 0.00001 0.00000 0.01253 0.01254 0.00518 D38 2.08307 0.00000 0.00000 0.01348 0.01348 2.09656 D39 -2.16934 0.00000 0.00000 0.01308 0.01310 -2.15623 D40 -2.09870 0.00003 0.00000 0.01345 0.01345 -2.08525 D41 -0.00827 0.00001 0.00000 0.01439 0.01440 0.00613 D42 2.02251 0.00001 0.00000 0.01400 0.01402 2.03652 D43 2.15375 0.00003 0.00000 0.01304 0.01304 2.16679 D44 -2.03900 0.00002 0.00000 0.01399 0.01398 -2.02502 D45 -0.00823 0.00002 0.00000 0.01359 0.01360 0.00537 D46 0.56655 0.00001 0.00000 -0.00830 -0.00830 0.55825 D47 -1.19055 -0.00001 0.00000 -0.00696 -0.00696 -1.19752 D48 -2.96017 0.00000 0.00000 -0.00762 -0.00762 -2.96779 D49 -1.61533 0.00000 0.00000 -0.00879 -0.00878 -1.62412 D50 -1.53982 0.00000 0.00000 -0.00919 -0.00920 -1.54902 D51 2.98626 -0.00001 0.00000 -0.00786 -0.00786 2.97840 D52 1.21664 0.00000 0.00000 -0.00852 -0.00851 1.20813 D53 2.56148 0.00000 0.00000 -0.00968 -0.00968 2.55180 D54 2.72777 0.00000 0.00000 -0.00989 -0.00990 2.71787 D55 0.97066 -0.00002 0.00000 -0.00856 -0.00856 0.96210 D56 -0.79895 -0.00001 0.00000 -0.00922 -0.00922 -0.80817 D57 0.54588 0.00000 0.00000 -0.01039 -0.01038 0.53550 D58 1.59927 0.00007 0.00000 0.01077 0.01077 1.61004 D59 -0.59728 -0.00001 0.00000 0.01095 0.01096 -0.58631 D60 -2.62429 0.00004 0.00000 0.01033 0.01034 -2.61395 D61 -0.58833 0.00002 0.00000 0.00127 0.00128 -0.58705 D62 2.72260 0.00001 0.00000 0.00161 0.00162 2.72422 D63 1.14889 0.00003 0.00000 0.00086 0.00084 1.14974 D64 -1.82336 0.00002 0.00000 0.00119 0.00118 -1.82218 D65 2.95269 0.00002 0.00000 0.00068 0.00067 2.95336 D66 -0.01956 0.00001 0.00000 0.00101 0.00101 -0.01855 D67 1.19562 0.00002 0.00000 0.00539 0.00537 1.20099 D68 -1.77663 0.00001 0.00000 0.00572 0.00571 -1.77092 D69 1.11234 -0.00004 0.00000 -0.00810 -0.00809 1.10425 D70 3.05889 -0.00005 0.00000 -0.00745 -0.00745 3.05144 D71 -1.11665 -0.00002 0.00000 -0.00726 -0.00725 -1.12390 D72 -0.99806 -0.00002 0.00000 -0.00915 -0.00914 -1.00720 D73 0.94849 -0.00003 0.00000 -0.00850 -0.00850 0.93999 D74 3.05614 0.00000 0.00000 -0.00831 -0.00830 3.04783 D75 -3.12153 -0.00002 0.00000 -0.00874 -0.00873 -3.13026 D76 -1.17498 -0.00003 0.00000 -0.00809 -0.00809 -1.18307 D77 0.93266 0.00000 0.00000 -0.00789 -0.00790 0.92477 D78 2.01603 -0.00001 0.00000 -0.00663 -0.00663 2.00940 D79 -0.30317 -0.00001 0.00000 0.00519 0.00520 -0.29797 D80 -0.10211 0.00001 0.00000 -0.00986 -0.00985 -0.11196 D81 -2.42131 0.00001 0.00000 0.00196 0.00197 -2.41933 D82 -2.20800 0.00000 0.00000 -0.00753 -0.00753 -2.21553 D83 1.75599 0.00001 0.00000 0.00429 0.00429 1.76028 D84 1.95032 0.00001 0.00000 -0.00112 -0.00113 1.94919 D85 -1.19983 -0.00003 0.00000 -0.00281 -0.00282 -1.20265 D86 -0.00434 0.00002 0.00000 -0.00095 -0.00095 -0.00529 D87 3.12869 -0.00002 0.00000 -0.00265 -0.00264 3.12605 D88 -2.68645 -0.00003 0.00000 -0.00072 -0.00072 -2.68717 D89 0.44659 -0.00007 0.00000 -0.00241 -0.00241 0.44418 D90 -0.00655 -0.00001 0.00000 0.00987 0.00987 0.00332 D91 -1.86708 -0.00001 0.00000 0.00696 0.00696 -1.86013 D92 1.76867 -0.00007 0.00000 0.00568 0.00567 1.77433 D93 1.85839 0.00000 0.00000 0.00554 0.00554 1.86393 D94 -0.00215 0.00000 0.00000 0.00263 0.00262 0.00047 D95 -2.64958 -0.00006 0.00000 0.00134 0.00133 -2.64825 D96 -1.77609 0.00005 0.00000 0.00478 0.00478 -1.77131 D97 2.64656 0.00005 0.00000 0.00186 0.00187 2.64842 D98 -0.00087 -0.00001 0.00000 0.00058 0.00058 -0.00030 D99 -1.76168 -0.00001 0.00000 0.00344 0.00343 -1.75825 D100 1.93282 -0.00004 0.00000 0.00417 0.00415 1.93697 D101 0.00934 -0.00003 0.00000 -0.00123 -0.00124 0.00810 D102 -3.12548 0.00000 0.00000 0.00010 0.00010 -3.12538 D103 -0.01068 0.00003 0.00000 0.00288 0.00288 -0.00780 D104 3.12210 0.00005 0.00000 0.00469 0.00470 3.12679 D105 -1.94730 0.00000 0.00000 -0.00290 -0.00289 -1.95019 D106 0.00797 -0.00002 0.00000 -0.00348 -0.00348 0.00449 D107 2.68881 0.00002 0.00000 -0.00228 -0.00227 2.68654 D108 1.20543 -0.00001 0.00000 -0.00520 -0.00519 1.20024 D109 -3.12248 -0.00004 0.00000 -0.00578 -0.00578 -3.12827 D110 -0.44164 0.00001 0.00000 -0.00457 -0.00457 -0.44621 D111 -1.93798 0.00006 0.00000 0.00379 0.00381 -1.93417 D112 -1.26630 0.00004 0.00000 0.01214 0.01213 -1.25417 D113 1.75797 0.00000 0.00000 0.00248 0.00249 1.76046 D114 2.42966 -0.00001 0.00000 0.01083 0.01081 2.44047 D115 0.41073 -0.00001 0.00000 -0.00707 -0.00709 0.40364 D116 -0.34031 -0.00003 0.00000 -0.01704 -0.01704 -0.35735 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.024036 0.001800 NO RMS Displacement 0.006080 0.001200 NO Predicted change in Energy=-3.156215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369458 -0.650101 0.535852 2 6 0 1.361752 -1.361973 -0.134370 3 6 0 2.742110 -0.807497 -0.224268 4 6 0 2.783765 0.713629 -0.285477 5 6 0 1.437024 1.349133 -0.236425 6 6 0 0.408680 0.745801 0.483802 7 6 0 0.794981 -0.768386 -2.134001 8 6 0 -0.639635 -1.167452 -2.122937 9 8 0 -1.439350 -0.008024 -2.161563 10 6 0 -0.582429 1.109304 -2.207524 11 6 0 0.830417 0.638702 -2.186695 12 1 0 -0.507605 -1.166225 0.955043 13 1 0 1.264548 -2.452325 -0.264382 14 1 0 3.305336 -1.154746 0.686991 15 1 0 3.275057 -1.241434 -1.111659 16 1 0 3.372599 1.101303 0.592667 17 1 0 3.333052 1.044278 -1.206997 18 1 0 1.400487 2.430491 -0.447708 19 1 0 -0.436714 1.340336 0.862245 20 1 0 1.556556 -1.448368 -2.524756 21 8 0 -1.235238 -2.232546 -2.098076 22 8 0 -1.123367 2.202112 -2.261286 23 1 0 1.624706 1.247508 -2.625552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.496404 1.490273 0.000000 4 C 2.891923 2.520531 1.522927 0.000000 5 C 2.394378 2.714070 2.520804 1.489960 0.000000 6 C 1.397422 2.394409 2.891193 2.496769 1.392922 7 C 2.706137 2.161503 2.727622 3.093327 2.914945 8 C 2.890516 2.828036 3.894960 4.316757 3.768905 9 O 3.310604 3.713336 4.677273 4.677091 3.717736 10 C 3.395247 3.766299 4.319721 3.896419 2.832127 11 C 3.047255 2.914971 3.097932 2.726868 2.162462 12 H 1.100611 2.172471 3.475645 3.988215 3.395321 13 H 2.165542 1.102370 2.211392 3.511656 3.805472 14 H 2.982765 2.120164 1.126143 2.169921 3.257713 15 H 3.392119 2.151827 1.122407 2.178582 3.294759 16 H 3.476996 3.261873 2.169889 1.126123 2.120203 17 H 3.832927 3.290379 2.178082 1.122606 2.151713 18 H 3.394180 3.805583 3.512043 2.210744 1.102411 19 H 2.172161 3.395614 3.987307 3.475847 2.172107 20 H 3.378425 2.399867 2.666177 3.345840 3.616181 21 O 3.466520 3.370222 4.621819 5.302626 4.840987 22 O 4.264695 4.837591 5.305573 4.624400 3.373906 23 H 3.895002 3.617254 3.352284 2.665407 2.398642 6 7 8 9 10 6 C 0.000000 7 C 3.048751 0.000000 8 C 3.399204 1.489127 0.000000 9 O 3.313823 2.360327 1.409010 0.000000 10 C 2.890963 2.329889 2.279044 1.408846 0.000000 11 C 2.705715 1.408520 2.329659 2.360239 1.489307 12 H 2.171978 3.375973 3.080810 3.452943 3.896852 13 H 3.394156 2.559613 2.954833 4.109133 4.457838 14 H 3.470444 3.795939 4.843413 5.651662 5.349659 15 H 3.835456 2.723919 4.043880 4.984900 4.648342 16 H 2.987148 4.192203 5.349745 5.654312 4.845965 17 H 3.391142 3.253750 4.638204 4.979393 4.041815 18 H 2.165542 3.666474 4.462475 4.116835 2.962168 19 H 1.100628 3.865394 3.904034 3.459302 3.081897 20 H 3.896591 1.093189 2.250251 3.343943 3.349265 21 O 4.270727 2.503366 1.220568 2.234769 3.406772 22 O 3.464609 3.538378 3.406919 2.234836 1.220547 23 H 3.376169 2.234703 3.348417 3.343663 2.250620 11 12 13 14 15 11 C 0.000000 12 H 3.862458 0.000000 13 H 3.665816 2.506307 0.000000 14 H 4.195205 3.822369 2.598776 0.000000 15 H 3.266018 4.311083 2.495251 1.800992 0.000000 16 H 3.794936 4.508767 4.219796 2.259021 2.898734 17 H 2.717992 4.930658 4.170547 2.902355 2.288435 18 H 2.561165 4.306378 4.888146 4.215438 4.175869 19 H 3.375492 2.509280 4.306722 4.501009 4.933465 20 H 2.235492 4.055782 2.490480 3.668755 2.234482 21 O 3.538198 3.314819 3.108000 5.434617 4.722084 22 O 2.503415 4.697832 5.599424 6.290806 5.703138 23 H 1.092765 4.815965 4.403817 4.423605 3.348188 16 17 18 19 20 16 H 0.000000 17 H 1.801001 0.000000 18 H 2.595833 2.496580 0.000000 19 H 3.826314 4.310516 2.505937 0.000000 20 H 4.417823 3.332523 4.402730 4.818897 0.000000 21 O 6.291805 5.692176 5.604879 4.708144 2.931059 22 O 5.437880 4.723534 3.116257 3.312189 4.536233 23 H 3.665166 2.229809 2.488519 4.052505 2.698621 21 22 23 21 O 0.000000 22 O 4.439070 0.000000 23 H 4.535227 2.931870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843337 -0.695132 -1.437142 2 6 0 -1.300988 -1.356423 -0.299664 3 6 0 -2.401548 -0.764104 0.512025 4 6 0 -2.401119 0.758811 0.518001 5 6 0 -1.304971 1.357639 -0.294308 6 6 0 -0.846050 0.702285 -1.434541 7 6 0 0.276463 -0.704313 1.026420 8 6 0 1.465933 -1.139858 0.243503 9 8 0 2.154958 -0.000499 -0.217383 10 6 0 1.466979 1.139186 0.243757 11 6 0 0.277271 0.704206 1.026970 12 1 0 -0.344181 -1.248450 -2.247096 13 1 0 -1.149112 -2.443376 -0.196289 14 1 0 -3.374689 -1.130194 0.079389 15 1 0 -2.356081 -1.151431 1.564502 16 1 0 -3.376668 1.128778 0.094226 17 1 0 -2.349747 1.136977 1.573744 18 1 0 -1.156858 2.444756 -0.186836 19 1 0 -0.349804 1.260819 -2.242725 20 1 0 -0.143184 -1.349887 1.802432 21 8 0 1.947770 -2.219943 -0.058218 22 8 0 1.948581 2.219127 -0.058769 23 1 0 -0.141938 1.348733 1.803490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579218 0.8586235 0.6512598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6681880285 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001901 0.000178 -0.000294 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515034173067E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035314 0.000272537 0.000066713 2 6 -0.000148911 -0.000186147 -0.000035879 3 6 0.000123844 0.000015533 0.000055987 4 6 0.000491340 -0.000133910 -0.000053642 5 6 -0.000242365 0.000279766 -0.000130633 6 6 -0.000109127 -0.000264899 0.000086340 7 6 0.000042494 -0.000102285 -0.000038441 8 6 -0.000135819 -0.000056727 -0.000083581 9 8 0.000023295 -0.000042861 0.000037579 10 6 0.000119085 0.000040396 0.000063926 11 6 -0.000023528 -0.000071421 0.000010132 12 1 0.000007107 -0.000003539 0.000005076 13 1 0.000007705 -0.000027724 0.000009588 14 1 0.000029268 -0.000005541 -0.000009242 15 1 -0.000009141 0.000018716 -0.000011909 16 1 0.000018115 -0.000002276 0.000009101 17 1 -0.000039107 0.000030421 0.000073980 18 1 -0.000030378 0.000010402 0.000005545 19 1 -0.000010489 -0.000029744 0.000009305 20 1 -0.000066076 0.000172558 0.000077332 21 8 -0.000016052 -0.000035269 0.000002192 22 8 -0.000046781 0.000051549 -0.000065656 23 1 0.000050835 0.000070465 -0.000083814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491340 RMS 0.000108540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333971 RMS 0.000043631 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 24 25 26 31 36 37 38 39 40 41 42 43 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04009 0.00059 0.00285 0.00753 0.00809 Eigenvalues --- 0.00835 0.00987 0.01201 0.01494 0.01593 Eigenvalues --- 0.01877 0.01917 0.02116 0.02251 0.02463 Eigenvalues --- 0.02603 0.02992 0.03109 0.03243 0.03368 Eigenvalues --- 0.03502 0.03513 0.03705 0.03899 0.03928 Eigenvalues --- 0.04267 0.04396 0.05132 0.05738 0.06651 Eigenvalues --- 0.07149 0.07963 0.09591 0.09895 0.10066 Eigenvalues --- 0.11057 0.13827 0.13895 0.15721 0.21126 Eigenvalues --- 0.25320 0.26045 0.26920 0.28651 0.29488 Eigenvalues --- 0.31284 0.31758 0.32288 0.32908 0.33307 Eigenvalues --- 0.34272 0.35524 0.35790 0.36144 0.36553 Eigenvalues --- 0.37493 0.39284 0.42051 0.49753 0.52534 Eigenvalues --- 0.64085 1.16283 1.173361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 R7 1 0.46871 0.39701 0.21072 0.17438 0.16049 D96 A57 D88 D5 D1 1 0.15942 0.15802 -0.15777 -0.15068 -0.13286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 -0.08802 -0.00004 -0.04009 2 R2 -0.03039 0.07047 0.00001 0.00059 3 R3 -0.00340 0.00220 0.00001 0.00285 4 R4 0.01910 -0.01928 -0.00001 0.00753 5 R5 -0.35548 0.46871 -0.00001 0.00809 6 R6 0.00769 -0.00756 -0.00005 0.00835 7 R7 -0.04123 0.16049 0.00001 0.00987 8 R8 -0.01213 0.00126 -0.00003 0.01201 9 R9 -0.00335 0.00319 0.00006 0.01494 10 R10 -0.00155 -0.00116 0.00006 0.01593 11 R11 0.00264 -0.03281 -0.00002 0.01877 12 R12 -0.00334 0.00438 -0.00001 0.01917 13 R13 -0.01066 0.01469 -0.00002 0.02116 14 R14 0.04999 -0.09480 -0.00003 0.02251 15 R15 -0.36181 0.39701 0.00000 0.02463 16 R16 0.00768 -0.00753 -0.00002 0.02603 17 R17 -0.03524 0.21072 0.00007 0.02992 18 R18 -0.00340 0.00521 0.00004 0.03109 19 R19 0.01500 0.00400 0.00002 0.03243 20 R20 0.09783 -0.07845 0.00002 0.03368 21 R21 0.01291 -0.02340 0.00002 0.03502 22 R22 -0.01407 -0.00801 -0.00003 0.03513 23 R23 -0.00040 -0.00205 0.00001 0.03705 24 R24 -0.01515 0.00104 0.00001 0.03899 25 R25 0.01307 0.01429 0.00001 0.03928 26 R26 -0.00039 -0.00251 -0.00003 0.04267 27 R27 0.01953 -0.04798 -0.00004 0.04396 28 R28 0.18752 0.09149 0.00002 0.05132 29 A1 -0.01445 0.01250 0.00001 0.05738 30 A2 -0.00493 0.01930 0.00011 0.06651 31 A3 0.02637 -0.03397 0.00008 0.07149 32 A4 -0.03560 0.02792 -0.00001 0.07963 33 A5 0.02964 -0.06525 0.00002 0.09591 34 A6 -0.01713 0.03523 -0.00001 0.09895 35 A7 0.03968 -0.09123 -0.00002 0.10066 36 A8 0.06610 -0.04809 0.00005 0.11057 37 A9 -0.00584 -0.00378 -0.00003 0.13827 38 A10 0.05887 -0.02990 0.00008 0.13895 39 A11 0.05567 -0.03933 0.00003 0.15721 40 A12 0.04974 -0.03142 -0.00016 0.21126 41 A13 -0.01387 0.02153 -0.00024 0.25320 42 A14 0.00747 -0.00924 -0.00008 0.26045 43 A15 -0.00458 -0.00541 0.00005 0.26920 44 A16 0.00321 -0.02318 0.00007 0.28651 45 A17 0.00341 0.01279 0.00002 0.29488 46 A18 0.00581 0.00141 0.00007 0.31284 47 A19 -0.00651 0.01110 -0.00018 0.31758 48 A20 0.00389 -0.00806 0.00001 0.32288 49 A21 0.01175 0.00300 0.00000 0.32908 50 A22 0.00426 -0.00884 0.00000 0.33307 51 A23 -0.01854 0.01270 0.00014 0.34272 52 A24 0.00601 -0.01198 0.00004 0.35524 53 A25 -0.03176 0.02969 -0.00002 0.35790 54 A26 0.06781 -0.02997 -0.00007 0.36144 55 A27 -0.00979 -0.00952 -0.00003 0.36553 56 A28 0.05696 -0.01079 -0.00001 0.37493 57 A29 0.03205 -0.04527 -0.00014 0.39284 58 A30 -0.01719 0.02720 0.00023 0.42051 59 A31 0.04341 -0.08247 0.00030 0.49753 60 A32 0.05259 -0.04716 0.00006 0.52534 61 A33 0.04725 -0.03144 0.00000 0.64085 62 A34 -0.01763 0.02221 0.00002 1.16283 63 A35 0.02750 -0.03700 0.00009 1.17336 64 A36 -0.00266 0.01151 0.000001000.00000 65 A37 -0.00565 -0.03546 0.000001000.00000 66 A38 0.00787 -0.01419 0.000001000.00000 67 A39 0.14495 -0.13258 0.000001000.00000 68 A40 -0.02570 0.02331 0.000001000.00000 69 A41 0.01511 0.02047 0.000001000.00000 70 A42 -0.06699 0.05082 0.000001000.00000 71 A43 0.02123 -0.00683 0.000001000.00000 72 A44 -0.01332 0.00636 0.000001000.00000 73 A45 -0.00799 0.00071 0.000001000.00000 74 A46 0.00534 -0.01418 0.000001000.00000 75 A47 0.01848 0.00446 0.000001000.00000 76 A48 -0.00666 -0.00197 0.000001000.00000 77 A49 -0.01191 -0.00248 0.000001000.00000 78 A50 0.00822 -0.01618 0.000001000.00000 79 A51 -0.01427 -0.00489 0.000001000.00000 80 A52 0.14959 -0.06552 0.000001000.00000 81 A53 -0.01938 -0.00648 0.000001000.00000 82 A54 -0.06840 0.03832 0.000001000.00000 83 A55 0.01120 0.01427 0.000001000.00000 84 A56 -0.02831 0.02394 0.000001000.00000 85 A57 -0.15449 0.15802 0.000001000.00000 86 A58 -0.16030 0.10202 0.000001000.00000 87 A59 -0.02282 -0.03810 0.000001000.00000 88 A60 -0.12122 0.05060 0.000001000.00000 89 D1 0.11356 -0.13286 0.000001000.00000 90 D2 0.02582 -0.04309 0.000001000.00000 91 D3 -0.05399 0.03480 0.000001000.00000 92 D4 0.03019 -0.04617 0.000001000.00000 93 D5 0.16263 -0.15068 0.000001000.00000 94 D6 0.07489 -0.06092 0.000001000.00000 95 D7 -0.00492 0.01697 0.000001000.00000 96 D8 0.07926 -0.06399 0.000001000.00000 97 D9 -0.00268 0.01096 0.000001000.00000 98 D10 0.04471 -0.00953 0.000001000.00000 99 D11 -0.04840 0.02336 0.000001000.00000 100 D12 -0.00101 0.00288 0.000001000.00000 101 D13 -0.10691 0.12395 0.000001000.00000 102 D14 -0.10637 0.10185 0.000001000.00000 103 D15 -0.09773 0.09555 0.000001000.00000 104 D16 -0.03942 0.02413 0.000001000.00000 105 D17 -0.03888 0.00202 0.000001000.00000 106 D18 -0.03024 -0.00427 0.000001000.00000 107 D19 0.05685 -0.04609 0.000001000.00000 108 D20 0.05740 -0.06819 0.000001000.00000 109 D21 0.06604 -0.07448 0.000001000.00000 110 D22 -0.03277 0.00483 0.000001000.00000 111 D23 -0.03223 -0.01727 0.000001000.00000 112 D24 -0.02359 -0.02356 0.000001000.00000 113 D25 0.03038 0.00853 0.000001000.00000 114 D26 0.00239 0.01508 0.000001000.00000 115 D27 -0.01207 0.01559 0.000001000.00000 116 D28 0.04915 0.00026 0.000001000.00000 117 D29 0.02116 0.00680 0.000001000.00000 118 D30 0.00670 0.00732 0.000001000.00000 119 D31 0.03232 0.02053 0.000001000.00000 120 D32 0.00433 0.02708 0.000001000.00000 121 D33 -0.01013 0.02759 0.000001000.00000 122 D34 -0.01197 0.01292 0.000001000.00000 123 D35 -0.02033 0.02388 0.000001000.00000 124 D36 0.01019 0.01402 0.000001000.00000 125 D37 -0.00294 -0.00746 0.000001000.00000 126 D38 0.00097 -0.01713 0.000001000.00000 127 D39 0.01709 -0.03451 0.000001000.00000 128 D40 -0.00567 0.00654 0.000001000.00000 129 D41 -0.00176 -0.00313 0.000001000.00000 130 D42 0.01437 -0.02051 0.000001000.00000 131 D43 -0.01645 0.01098 0.000001000.00000 132 D44 -0.01254 0.00131 0.000001000.00000 133 D45 0.00359 -0.01607 0.000001000.00000 134 D46 0.11272 -0.10588 0.000001000.00000 135 D47 0.04050 -0.04058 0.000001000.00000 136 D48 -0.05237 0.03006 0.000001000.00000 137 D49 0.03427 -0.00928 0.000001000.00000 138 D50 0.10894 -0.09654 0.000001000.00000 139 D51 0.03671 -0.03124 0.000001000.00000 140 D52 -0.05615 0.03940 0.000001000.00000 141 D53 0.03049 0.00006 0.000001000.00000 142 D54 0.10914 -0.08406 0.000001000.00000 143 D55 0.03691 -0.01876 0.000001000.00000 144 D56 -0.05595 0.05188 0.000001000.00000 145 D57 0.03069 0.01254 0.000001000.00000 146 D58 -0.01408 -0.00706 0.000001000.00000 147 D59 -0.00094 -0.03243 0.000001000.00000 148 D60 0.00014 -0.02184 0.000001000.00000 149 D61 -0.11318 0.10726 0.000001000.00000 150 D62 -0.16379 0.13271 0.000001000.00000 151 D63 -0.02103 0.05111 0.000001000.00000 152 D64 -0.07164 0.07657 0.000001000.00000 153 D65 0.05663 -0.02575 0.000001000.00000 154 D66 0.00602 -0.00029 0.000001000.00000 155 D67 -0.02656 0.05525 0.000001000.00000 156 D68 -0.07717 0.08070 0.000001000.00000 157 D69 -0.01400 0.01024 0.000001000.00000 158 D70 -0.03848 -0.00398 0.000001000.00000 159 D71 0.00055 -0.00240 0.000001000.00000 160 D72 0.00028 -0.00681 0.000001000.00000 161 D73 -0.02420 -0.02103 0.000001000.00000 162 D74 0.01483 -0.01945 0.000001000.00000 163 D75 -0.00144 -0.01351 0.000001000.00000 164 D76 -0.02592 -0.02773 0.000001000.00000 165 D77 0.01311 -0.02615 0.000001000.00000 166 D78 0.02758 -0.01064 0.000001000.00000 167 D79 -0.00762 -0.00864 0.000001000.00000 168 D80 0.01490 -0.01768 0.000001000.00000 169 D81 -0.02029 -0.01568 0.000001000.00000 170 D82 -0.00607 -0.01114 0.000001000.00000 171 D83 -0.04127 -0.00914 0.000001000.00000 172 D84 -0.00662 0.01569 0.000001000.00000 173 D85 -0.01677 0.04644 0.000001000.00000 174 D86 -0.00494 0.03809 0.000001000.00000 175 D87 -0.01509 0.06885 0.000001000.00000 176 D88 0.16448 -0.15777 0.000001000.00000 177 D89 0.15432 -0.12701 0.000001000.00000 178 D90 -0.00311 -0.00390 0.000001000.00000 179 D91 0.01776 0.01106 0.000001000.00000 180 D92 0.16953 -0.08576 0.000001000.00000 181 D93 -0.01708 -0.03992 0.000001000.00000 182 D94 0.00379 -0.02496 0.000001000.00000 183 D95 0.15556 -0.12178 0.000001000.00000 184 D96 -0.17004 0.15942 0.000001000.00000 185 D97 -0.14917 0.17438 0.000001000.00000 186 D98 0.00260 0.07756 0.000001000.00000 187 D99 -0.08094 0.11828 0.000001000.00000 188 D100 0.10512 -0.10767 0.000001000.00000 189 D101 0.00409 -0.03557 0.000001000.00000 190 D102 0.01220 -0.05996 0.000001000.00000 191 D103 -0.00169 0.01989 0.000001000.00000 192 D104 -0.01267 0.02171 0.000001000.00000 193 D105 0.00136 0.02579 0.000001000.00000 194 D106 -0.00149 0.00412 0.000001000.00000 195 D107 -0.16933 0.10302 0.000001000.00000 196 D108 0.01515 0.02348 0.000001000.00000 197 D109 0.01230 0.00180 0.000001000.00000 198 D110 -0.15554 0.10070 0.000001000.00000 199 D111 -0.10870 0.06140 0.000001000.00000 200 D112 -0.17269 0.05209 0.000001000.00000 201 D113 0.07347 -0.04346 0.000001000.00000 202 D114 0.00948 -0.05277 0.000001000.00000 203 D115 0.01398 0.00532 0.000001000.00000 204 D116 0.14765 -0.05558 0.000001000.00000 RFO step: Lambda0=4.747694032D-08 Lambda=-2.96756604D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179736 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00012 0.00000 -0.00002 -0.00002 2.63247 R2 2.64074 -0.00014 0.00000 -0.00032 -0.00032 2.64042 R3 2.07985 0.00000 0.00000 0.00003 0.00003 2.07988 R4 2.81621 0.00022 0.00000 0.00060 0.00060 2.81680 R5 4.08465 0.00005 0.00000 0.00225 0.00225 4.08690 R6 2.08318 0.00003 0.00000 -0.00001 -0.00001 2.08316 R7 4.53509 -0.00002 0.00000 -0.00028 -0.00028 4.53481 R8 2.87792 0.00002 0.00000 0.00017 0.00017 2.87809 R9 2.12810 0.00001 0.00000 -0.00003 -0.00003 2.12807 R10 2.12104 0.00000 0.00000 0.00001 0.00001 2.12105 R11 2.81562 0.00033 0.00000 0.00137 0.00137 2.81698 R12 2.12806 0.00002 0.00000 -0.00001 -0.00001 2.12806 R13 2.12142 -0.00005 0.00000 -0.00044 -0.00043 2.12098 R14 2.63224 0.00020 0.00000 0.00030 0.00030 2.63254 R15 4.08646 0.00000 0.00000 -0.00006 -0.00006 4.08640 R16 2.08325 0.00001 0.00000 -0.00008 -0.00008 2.08317 R17 4.53278 0.00002 0.00000 0.00143 0.00143 4.53421 R18 2.07988 0.00000 0.00000 -0.00001 -0.00001 2.07988 R19 2.81404 0.00012 0.00000 0.00023 0.00023 2.81427 R20 2.66172 0.00006 0.00000 -0.00014 -0.00014 2.66158 R21 2.06583 -0.00014 0.00000 -0.00058 -0.00058 2.06525 R22 2.66264 -0.00002 0.00000 -0.00007 -0.00007 2.66258 R23 2.30654 0.00004 0.00000 0.00000 0.00000 2.30654 R24 2.66233 0.00006 0.00000 0.00023 0.00023 2.66257 R25 2.81438 -0.00003 0.00000 -0.00009 -0.00009 2.81429 R26 2.30650 0.00007 0.00000 0.00004 0.00004 2.30654 R27 2.06503 0.00011 0.00000 0.00028 0.00028 2.06531 R28 4.21373 0.00009 0.00000 0.00321 0.00321 4.21694 A1 2.06297 0.00003 0.00000 0.00040 0.00040 2.06338 A2 2.10742 -0.00002 0.00000 -0.00032 -0.00032 2.10710 A3 2.10016 -0.00001 0.00000 -0.00009 -0.00009 2.10007 A4 2.09286 0.00001 0.00000 0.00004 0.00004 2.09290 A5 1.68905 0.00000 0.00000 -0.00032 -0.00032 1.68873 A6 2.09367 0.00001 0.00000 0.00032 0.00032 2.09400 A7 2.15968 -0.00003 0.00000 -0.00045 -0.00045 2.15923 A8 1.65579 -0.00001 0.00000 -0.00088 -0.00088 1.65491 A9 2.02925 -0.00002 0.00000 -0.00003 -0.00003 2.02922 A10 1.44862 0.00000 0.00000 -0.00057 -0.00057 1.44805 A11 1.71065 0.00000 0.00000 0.00033 0.00033 1.71098 A12 1.42435 0.00002 0.00000 0.00017 0.00017 1.42452 A13 1.98164 0.00002 0.00000 0.00037 0.00037 1.98201 A14 1.87519 0.00002 0.00000 0.00012 0.00012 1.87531 A15 1.92160 -0.00001 0.00000 -0.00022 -0.00022 1.92138 A16 1.90374 -0.00001 0.00000 0.00000 0.00000 1.90375 A17 1.91919 -0.00001 0.00000 -0.00027 -0.00027 1.91892 A18 1.85778 0.00000 0.00000 -0.00002 -0.00002 1.85777 A19 1.98228 -0.00006 0.00000 -0.00022 -0.00023 1.98206 A20 1.90372 0.00000 0.00000 0.00002 0.00002 1.90374 A21 1.91831 0.00007 0.00000 0.00067 0.00068 1.91899 A22 1.87561 0.00004 0.00000 -0.00018 -0.00018 1.87543 A23 1.92161 -0.00005 0.00000 -0.00033 -0.00033 1.92128 A24 1.85758 0.00000 0.00000 0.00003 0.00003 1.85762 A25 2.09391 -0.00001 0.00000 -0.00082 -0.00082 2.09309 A26 1.65463 -0.00001 0.00000 0.00021 0.00021 1.65484 A27 2.02865 -0.00001 0.00000 0.00054 0.00054 2.02919 A28 1.44891 -0.00002 0.00000 -0.00036 -0.00036 1.44854 A29 1.68799 0.00000 0.00000 0.00067 0.00067 1.68866 A30 2.09382 0.00001 0.00000 -0.00001 -0.00001 2.09381 A31 2.15847 0.00002 0.00000 0.00069 0.00069 2.15916 A32 1.71137 0.00001 0.00000 -0.00016 -0.00016 1.71121 A33 1.42352 -0.00001 0.00000 0.00063 0.00063 1.42415 A34 2.06309 0.00002 0.00000 0.00024 0.00024 2.06333 A35 2.10044 -0.00004 0.00000 -0.00034 -0.00034 2.10010 A36 2.10700 0.00003 0.00000 0.00014 0.00014 2.10714 A37 1.74380 0.00002 0.00000 0.00176 0.00176 1.74557 A38 1.87795 -0.00001 0.00000 -0.00018 -0.00018 1.87777 A39 1.54798 0.00000 0.00000 -0.00109 -0.00109 1.54689 A40 1.86735 0.00002 0.00000 0.00017 0.00017 1.86752 A41 2.10263 -0.00001 0.00000 0.00063 0.00063 2.10327 A42 2.20246 -0.00002 0.00000 -0.00090 -0.00090 2.20156 A43 1.90294 -0.00005 0.00000 -0.00026 -0.00026 1.90268 A44 2.35197 0.00002 0.00000 0.00006 0.00006 2.35202 A45 2.02823 0.00003 0.00000 0.00021 0.00021 2.02844 A46 1.88417 0.00005 0.00000 0.00017 0.00017 1.88435 A47 1.90282 0.00000 0.00000 -0.00011 -0.00011 1.90271 A48 2.02856 -0.00002 0.00000 -0.00016 -0.00016 2.02840 A49 2.35177 0.00002 0.00000 0.00027 0.00026 2.35204 A50 1.87707 0.00002 0.00000 0.00039 0.00039 1.87746 A51 1.74662 0.00000 0.00000 -0.00037 -0.00037 1.74625 A52 1.54606 -0.00002 0.00000 0.00073 0.00073 1.54679 A53 1.86745 -0.00001 0.00000 0.00002 0.00002 1.86747 A54 2.20169 0.00003 0.00000 0.00013 0.00013 2.20182 A55 2.10352 -0.00002 0.00000 -0.00059 -0.00059 2.10293 A56 1.74589 0.00003 0.00000 -0.00102 -0.00102 1.74487 A57 1.12078 0.00003 0.00000 0.00122 0.00122 1.12200 A58 1.12267 -0.00001 0.00000 -0.00065 -0.00065 1.12202 A59 0.96448 0.00004 0.00000 -0.00042 -0.00042 0.96405 A60 1.82411 0.00001 0.00000 0.00076 0.00076 1.82486 D1 0.58815 0.00002 0.00000 -0.00040 -0.00040 0.58775 D2 -1.15040 0.00002 0.00000 0.00081 0.00081 -1.14960 D3 -2.95380 0.00001 0.00000 0.00053 0.00053 -2.95327 D4 -1.19952 0.00004 0.00000 0.00069 0.00069 -1.19883 D5 -2.72296 0.00000 0.00000 -0.00047 -0.00047 -2.72343 D6 1.82166 0.00001 0.00000 0.00075 0.00075 1.82241 D7 0.01827 0.00000 0.00000 0.00047 0.00047 0.01874 D8 1.77255 0.00002 0.00000 0.00063 0.00063 1.77318 D9 0.00106 -0.00001 0.00000 -0.00087 -0.00087 0.00020 D10 2.97364 -0.00001 0.00000 -0.00054 -0.00054 2.97310 D11 -2.97174 0.00000 0.00000 -0.00078 -0.00078 -2.97252 D12 0.00084 0.00001 0.00000 -0.00046 -0.00046 0.00038 D13 -0.56597 0.00001 0.00000 0.00310 0.00310 -0.56287 D14 1.54063 0.00002 0.00000 0.00342 0.00342 1.54405 D15 -2.72626 0.00002 0.00000 0.00335 0.00335 -2.72291 D16 1.19153 0.00000 0.00000 0.00221 0.00221 1.19373 D17 -2.98506 0.00002 0.00000 0.00253 0.00253 -2.98253 D18 -0.96877 0.00002 0.00000 0.00246 0.00246 -0.96631 D19 2.96170 0.00000 0.00000 0.00212 0.00212 2.96382 D20 -1.21489 0.00001 0.00000 0.00244 0.00244 -1.21245 D21 0.80141 0.00001 0.00000 0.00237 0.00237 0.80378 D22 1.61739 -0.00003 0.00000 0.00222 0.00222 1.61961 D23 -2.55920 -0.00002 0.00000 0.00254 0.00254 -2.55666 D24 -0.54291 -0.00002 0.00000 0.00248 0.00248 -0.54043 D25 -0.94474 -0.00003 0.00000 0.00084 0.00083 -0.94390 D26 1.00147 0.00000 0.00000 0.00168 0.00168 1.00315 D27 -3.05182 -0.00002 0.00000 0.00026 0.00026 -3.05156 D28 -3.05551 -0.00003 0.00000 0.00101 0.00101 -3.05450 D29 -1.10930 -0.00001 0.00000 0.00186 0.00186 -1.10745 D30 1.12059 -0.00003 0.00000 0.00044 0.00044 1.12103 D31 1.17827 -0.00001 0.00000 0.00117 0.00117 1.17944 D32 3.12448 0.00001 0.00000 0.00201 0.00201 3.12649 D33 -0.92881 -0.00001 0.00000 0.00059 0.00060 -0.92822 D34 0.10726 -0.00003 0.00000 0.00029 0.00029 0.10755 D35 -2.01292 -0.00003 0.00000 0.00075 0.00075 -2.01217 D36 2.21151 0.00000 0.00000 0.00069 0.00069 2.21220 D37 0.00518 -0.00001 0.00000 -0.00404 -0.00404 0.00114 D38 2.09656 0.00000 0.00000 -0.00440 -0.00440 2.09216 D39 -2.15623 0.00004 0.00000 -0.00396 -0.00396 -2.16019 D40 -2.08525 -0.00003 0.00000 -0.00444 -0.00444 -2.08969 D41 0.00613 -0.00002 0.00000 -0.00479 -0.00479 0.00133 D42 2.03652 0.00002 0.00000 -0.00436 -0.00436 2.03217 D43 2.16679 -0.00002 0.00000 -0.00427 -0.00427 2.16252 D44 -2.02502 -0.00001 0.00000 -0.00462 -0.00462 -2.02965 D45 0.00537 0.00003 0.00000 -0.00419 -0.00419 0.00119 D46 0.55825 -0.00001 0.00000 0.00288 0.00288 0.56113 D47 -1.19752 0.00000 0.00000 0.00213 0.00213 -1.19539 D48 -2.96779 -0.00001 0.00000 0.00210 0.00210 -2.96569 D49 -1.62412 -0.00002 0.00000 0.00249 0.00249 -1.62163 D50 -1.54902 0.00000 0.00000 0.00311 0.00311 -1.54591 D51 2.97840 0.00001 0.00000 0.00236 0.00236 2.98076 D52 1.20813 0.00000 0.00000 0.00233 0.00233 1.21046 D53 2.55180 -0.00001 0.00000 0.00273 0.00273 2.55453 D54 2.71787 0.00001 0.00000 0.00334 0.00334 2.72121 D55 0.96210 0.00001 0.00000 0.00259 0.00259 0.96470 D56 -0.80817 0.00001 0.00000 0.00256 0.00257 -0.80560 D57 0.53550 -0.00001 0.00000 0.00296 0.00296 0.53846 D58 1.61004 -0.00004 0.00000 -0.00291 -0.00291 1.60713 D59 -0.58631 0.00002 0.00000 -0.00287 -0.00287 -0.58918 D60 -2.61395 -0.00001 0.00000 -0.00251 -0.00251 -2.61646 D61 -0.58705 0.00000 0.00000 -0.00036 -0.00036 -0.58741 D62 2.72422 0.00001 0.00000 -0.00064 -0.00064 2.72358 D63 1.14974 -0.00001 0.00000 0.00011 0.00011 1.14985 D64 -1.82218 0.00000 0.00000 -0.00017 -0.00017 -1.82234 D65 2.95336 0.00000 0.00000 0.00034 0.00034 2.95370 D66 -0.01855 0.00001 0.00000 0.00006 0.00006 -0.01850 D67 1.20099 -0.00002 0.00000 -0.00103 -0.00103 1.19997 D68 -1.77092 -0.00001 0.00000 -0.00131 -0.00131 -1.77223 D69 1.10425 0.00004 0.00000 0.00193 0.00193 1.10618 D70 3.05144 0.00004 0.00000 0.00193 0.00193 3.05337 D71 -1.12390 0.00001 0.00000 0.00143 0.00143 -1.12247 D72 -1.00720 0.00005 0.00000 0.00261 0.00261 -1.00458 D73 0.93999 0.00004 0.00000 0.00261 0.00261 0.94260 D74 3.04783 0.00002 0.00000 0.00212 0.00212 3.04995 D75 -3.13026 0.00004 0.00000 0.00250 0.00250 -3.12776 D76 -1.18307 0.00003 0.00000 0.00250 0.00250 -1.18057 D77 0.92477 0.00000 0.00000 0.00200 0.00200 0.92677 D78 2.00940 0.00001 0.00000 0.00141 0.00141 2.01081 D79 -0.29797 0.00002 0.00000 -0.00136 -0.00136 -0.29933 D80 -0.11196 0.00002 0.00000 0.00249 0.00249 -0.10947 D81 -2.41933 0.00004 0.00000 -0.00028 -0.00028 -2.41961 D82 -2.21553 0.00000 0.00000 0.00192 0.00192 -2.21362 D83 1.76028 0.00002 0.00000 -0.00085 -0.00085 1.75942 D84 1.94919 -0.00001 0.00000 -0.00001 -0.00001 1.94919 D85 -1.20265 0.00000 0.00000 0.00006 0.00006 -1.20259 D86 -0.00529 -0.00002 0.00000 -0.00056 -0.00056 -0.00585 D87 3.12605 0.00000 0.00000 -0.00050 -0.00050 3.12555 D88 -2.68717 0.00000 0.00000 -0.00010 -0.00010 -2.68726 D89 0.44418 0.00001 0.00000 -0.00003 -0.00003 0.44414 D90 0.00332 -0.00002 0.00000 -0.00252 -0.00252 0.00080 D91 -1.86013 -0.00002 0.00000 -0.00228 -0.00228 -1.86240 D92 1.77433 -0.00001 0.00000 -0.00118 -0.00118 1.77316 D93 1.86393 0.00001 0.00000 -0.00054 -0.00054 1.86339 D94 0.00047 0.00001 0.00000 -0.00029 -0.00029 0.00018 D95 -2.64825 0.00002 0.00000 0.00081 0.00080 -2.64744 D96 -1.77131 0.00000 0.00000 -0.00049 -0.00049 -1.77180 D97 2.64842 0.00000 0.00000 -0.00025 -0.00025 2.64818 D98 -0.00030 0.00000 0.00000 0.00085 0.00085 0.00055 D99 -1.75825 -0.00002 0.00000 -0.00146 -0.00146 -1.75971 D100 1.93697 -0.00001 0.00000 -0.00131 -0.00131 1.93566 D101 0.00810 0.00002 0.00000 0.00123 0.00123 0.00933 D102 -3.12538 0.00001 0.00000 0.00118 0.00118 -3.12420 D103 -0.00780 -0.00001 0.00000 -0.00141 -0.00141 -0.00921 D104 3.12679 -0.00003 0.00000 -0.00269 -0.00269 3.12411 D105 -1.95019 -0.00002 0.00000 0.00078 0.00078 -1.94942 D106 0.00449 0.00000 0.00000 0.00106 0.00106 0.00555 D107 2.68654 0.00001 0.00000 0.00027 0.00027 2.68681 D108 1.20024 0.00001 0.00000 0.00239 0.00239 1.20262 D109 -3.12827 0.00003 0.00000 0.00267 0.00267 -3.12560 D110 -0.44621 0.00004 0.00000 0.00188 0.00188 -0.44434 D111 -1.93417 -0.00002 0.00000 -0.00109 -0.00109 -1.93526 D112 -1.25417 0.00002 0.00000 -0.00320 -0.00320 -1.25737 D113 1.76046 -0.00002 0.00000 -0.00005 -0.00004 1.76042 D114 2.44047 0.00002 0.00000 -0.00215 -0.00216 2.43831 D115 0.40364 0.00003 0.00000 0.00209 0.00209 0.40573 D116 -0.35735 0.00002 0.00000 0.00460 0.00460 -0.35275 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009743 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-1.459896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370578 -0.650730 0.537453 2 6 0 1.362632 -1.362617 -0.133086 3 6 0 2.742728 -0.807043 -0.225435 4 6 0 2.783877 0.714279 -0.284346 5 6 0 1.436007 1.349177 -0.236532 6 6 0 0.408389 0.744999 0.484330 7 6 0 0.793668 -0.769262 -2.133452 8 6 0 -0.641511 -1.166777 -2.123124 9 8 0 -1.439602 -0.006286 -2.162135 10 6 0 -0.581260 1.110058 -2.209281 11 6 0 0.830920 0.637679 -2.186851 12 1 0 -0.505640 -1.167314 0.957880 13 1 0 1.266058 -2.453082 -0.262548 14 1 0 3.308560 -1.155610 0.683682 15 1 0 3.273512 -1.239172 -1.115009 16 1 0 3.370787 1.100937 0.595527 17 1 0 3.334247 1.047156 -1.204136 18 1 0 1.398286 2.430372 -0.448205 19 1 0 -0.437582 1.338671 0.862823 20 1 0 1.554977 -1.449451 -2.523505 21 8 0 -1.238361 -2.231179 -2.098537 22 8 0 -1.121054 2.203284 -2.266441 23 1 0 1.625974 1.245434 -2.626147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.496703 1.490589 0.000000 4 C 2.891819 2.521173 1.523017 0.000000 5 C 2.394539 2.714758 2.521294 1.490683 0.000000 6 C 1.397252 2.394541 2.891667 2.496949 1.393080 7 C 2.706804 2.162696 2.727781 3.095322 2.915251 8 C 2.892974 2.831112 3.896628 4.318884 3.768997 9 O 3.313583 3.716072 4.678023 4.677935 3.716767 10 C 3.398664 3.768743 4.319701 3.896942 2.831657 11 C 3.048564 2.915793 3.096673 2.727532 2.162430 12 H 1.100626 2.172278 3.475907 3.988038 3.395489 13 H 2.165723 1.102362 2.211646 3.512325 3.806144 14 H 2.984632 2.120518 1.126126 2.169990 3.259940 15 H 3.391743 2.151947 1.122413 2.178465 3.293584 16 H 3.474617 3.260776 2.169982 1.126120 2.120688 17 H 3.833964 3.292630 2.178486 1.122375 2.151927 18 H 3.394244 3.806223 3.512550 2.211716 1.102366 19 H 2.171798 3.395521 3.987827 3.476156 2.172332 20 H 3.377902 2.399717 2.665440 3.347500 3.616175 21 O 3.469142 3.373806 4.624473 5.305225 4.841307 22 O 4.269916 4.841028 5.306278 4.625400 3.374699 23 H 3.896129 3.617545 3.350107 2.665876 2.399398 6 7 8 9 10 6 C 0.000000 7 C 3.048640 0.000000 8 C 3.399411 1.489249 0.000000 9 O 3.314102 2.360180 1.408974 0.000000 10 C 2.892786 2.329811 2.279260 1.408970 0.000000 11 C 2.706521 1.408446 2.329844 2.360205 1.489260 12 H 2.171783 3.376830 3.083999 3.457566 3.901673 13 H 3.394282 2.560993 2.958910 4.112887 4.460753 14 H 3.473191 3.796076 4.845756 5.653730 5.350999 15 H 3.834547 2.721703 4.043382 4.982963 4.644951 16 H 2.985776 4.193628 5.350900 5.654245 4.846205 17 H 3.391586 3.258456 4.642487 4.981679 4.042952 18 H 2.165640 3.666507 4.461570 4.114421 2.960273 19 H 1.100623 3.864844 3.903170 3.458803 3.083947 20 H 3.895812 1.092882 2.250504 3.343772 3.348631 21 O 4.270904 2.503510 1.220568 2.234880 3.407038 22 O 3.468794 3.538343 3.407023 2.234849 1.220569 23 H 3.377575 2.234833 3.348624 3.343631 2.250330 11 12 13 14 15 11 C 0.000000 12 H 3.864418 0.000000 13 H 3.666755 2.506304 0.000000 14 H 4.194586 3.824062 2.598191 0.000000 15 H 3.261544 4.310920 2.496025 1.800973 0.000000 16 H 3.795677 4.505880 4.218676 2.259125 2.900259 17 H 2.720302 4.931828 4.173207 2.901154 2.288870 18 H 2.560965 4.306432 4.888770 4.217770 4.174524 19 H 3.376536 2.508711 4.306535 4.504122 4.932475 20 H 2.234660 4.055341 2.490518 3.667076 2.231914 21 O 3.538371 3.318188 3.113232 5.438022 4.723178 22 O 2.503528 4.704882 5.603181 6.293400 5.699869 23 H 1.092913 4.817716 4.403994 4.421660 3.342332 16 17 18 19 20 16 H 0.000000 17 H 1.800837 0.000000 18 H 2.597602 2.496530 0.000000 19 H 3.825133 4.310916 2.506196 0.000000 20 H 4.419277 3.337601 4.402778 4.817794 0.000000 21 O 6.293268 5.697032 5.604066 4.706880 2.931627 22 O 5.438995 4.723857 3.115225 3.317677 4.535382 23 H 3.666666 2.231507 2.489850 4.054611 2.697773 21 22 23 21 O 0.000000 22 O 4.439190 0.000000 23 H 4.535375 2.931387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846607 -0.697788 -1.436542 2 6 0 -1.303592 -1.357113 -0.297669 3 6 0 -2.401807 -0.761793 0.515580 4 6 0 -2.401419 0.761223 0.517034 5 6 0 -1.303787 1.357645 -0.296367 6 6 0 -0.846811 0.699463 -1.435946 7 6 0 0.277183 -0.704082 1.025945 8 6 0 1.466861 -1.139886 0.243255 9 8 0 2.155088 -0.000476 -0.218586 10 6 0 1.467441 1.139375 0.243020 11 6 0 0.277613 0.704365 1.025944 12 1 0 -0.349587 -1.253088 -2.246475 13 1 0 -1.153062 -2.444104 -0.192828 14 1 0 -3.376374 -1.129193 0.087332 15 1 0 -2.352941 -1.145709 1.569160 16 1 0 -3.376363 1.129929 0.090790 17 1 0 -2.351108 1.143159 1.571226 18 1 0 -1.153837 2.444666 -0.190956 19 1 0 -0.350273 1.255623 -2.245580 20 1 0 -0.142534 -1.348491 1.802453 21 8 0 1.949149 -2.220015 -0.057585 22 8 0 1.950369 2.219175 -0.057979 23 1 0 -0.141216 1.349282 1.802555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576951 0.8579473 0.6508726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6065115629 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000493 -0.000188 0.000153 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) = -0.515046899793E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015940 -0.000031269 -0.000032126 2 6 0.000026494 0.000070624 -0.000012592 3 6 -0.000052617 0.000021900 0.000018150 4 6 -0.000107023 0.000021289 0.000055372 5 6 0.000042548 -0.000095185 0.000023926 6 6 0.000072496 0.000023087 -0.000031491 7 6 -0.000047511 0.000001737 -0.000031342 8 6 0.000018944 0.000021701 0.000019706 9 8 0.000003563 -0.000003292 0.000001636 10 6 -0.000009488 -0.000015174 0.000000283 11 6 -0.000044932 0.000015920 -0.000015744 12 1 -0.000005677 -0.000001160 0.000004329 13 1 0.000008450 0.000007044 0.000006333 14 1 0.000005742 0.000002783 -0.000007554 15 1 -0.000002112 0.000001735 -0.000002219 16 1 -0.000007603 -0.000005284 0.000002142 17 1 0.000007995 0.000000839 -0.000028122 18 1 0.000018598 -0.000011753 -0.000005786 19 1 -0.000005919 0.000002776 -0.000004340 20 1 0.000025355 -0.000030899 0.000013151 21 8 0.000000772 0.000011819 0.000001048 22 8 0.000005532 -0.000011652 0.000009574 23 1 0.000030453 0.000002413 0.000015666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107023 RMS 0.000028845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096217 RMS 0.000012688 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 24 25 26 31 36 37 38 39 40 41 42 43 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04028 -0.00073 0.00291 0.00749 0.00812 Eigenvalues --- 0.00861 0.00985 0.01218 0.01526 0.01616 Eigenvalues --- 0.01876 0.01918 0.02112 0.02259 0.02465 Eigenvalues --- 0.02612 0.03007 0.03110 0.03233 0.03364 Eigenvalues --- 0.03503 0.03518 0.03705 0.03896 0.03932 Eigenvalues --- 0.04286 0.04407 0.05126 0.05733 0.06651 Eigenvalues --- 0.07137 0.07963 0.09591 0.09896 0.10068 Eigenvalues --- 0.11054 0.13834 0.13909 0.15727 0.21180 Eigenvalues --- 0.25361 0.26063 0.26951 0.28660 0.29490 Eigenvalues --- 0.31289 0.31765 0.32288 0.32911 0.33308 Eigenvalues --- 0.34275 0.35528 0.35794 0.36149 0.36555 Eigenvalues --- 0.37493 0.39287 0.42118 0.49851 0.52541 Eigenvalues --- 0.64101 1.16283 1.173401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 D97 R7 1 0.47071 0.40130 0.21388 0.17257 0.16329 A57 D96 D88 D5 A39 1 0.15785 0.15636 -0.15541 -0.14856 -0.13191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.08904 0.00002 -0.04028 2 R2 -0.03031 0.07089 -0.00002 -0.00073 3 R3 -0.00341 0.00227 0.00000 0.00291 4 R4 0.01902 -0.01836 0.00000 0.00749 5 R5 -0.35613 0.47071 0.00000 0.00812 6 R6 0.00770 -0.00772 0.00001 0.00861 7 R7 -0.04124 0.16329 0.00000 0.00985 8 R8 -0.01215 0.00140 0.00001 0.01218 9 R9 -0.00334 0.00314 0.00001 0.01526 10 R10 -0.00155 -0.00113 -0.00002 0.01616 11 R11 0.00225 -0.03023 0.00000 0.01876 12 R12 -0.00334 0.00439 0.00000 0.01918 13 R13 -0.01040 0.01420 0.00000 0.02112 14 R14 0.04997 -0.09478 -0.00001 0.02259 15 R15 -0.36200 0.40130 0.00000 0.02465 16 R16 0.00771 -0.00784 -0.00002 0.02612 17 R17 -0.03571 0.21388 -0.00001 0.03007 18 R18 -0.00340 0.00523 -0.00001 0.03110 19 R19 0.01496 0.00433 0.00001 0.03233 20 R20 0.09788 -0.07994 0.00000 0.03364 21 R21 0.01304 -0.02386 0.00000 0.03503 22 R22 -0.01405 -0.00761 0.00001 0.03518 23 R23 -0.00040 -0.00211 0.00000 0.03705 24 R24 -0.01522 0.00166 0.00001 0.03896 25 R25 0.01309 0.01401 0.00001 0.03932 26 R26 -0.00040 -0.00247 0.00003 0.04286 27 R27 0.01943 -0.04741 0.00001 0.04407 28 R28 0.18671 0.10087 0.00000 0.05126 29 A1 -0.01460 0.01346 0.00000 0.05733 30 A2 -0.00483 0.01887 -0.00002 0.06651 31 A3 0.02642 -0.03449 0.00000 0.07137 32 A4 -0.03553 0.02639 -0.00001 0.07963 33 A5 0.02970 -0.06488 0.00000 0.09591 34 A6 -0.01719 0.03647 -0.00001 0.09896 35 A7 0.03986 -0.09131 0.00000 0.10068 36 A8 0.06634 -0.04755 -0.00001 0.11054 37 A9 -0.00581 -0.00440 0.00000 0.13834 38 A10 0.05897 -0.02902 0.00000 0.13909 39 A11 0.05563 -0.03828 0.00000 0.15727 40 A12 0.04971 -0.03042 0.00006 0.21180 41 A13 -0.01393 0.02198 0.00006 0.25361 42 A14 0.00743 -0.00929 0.00003 0.26063 43 A15 -0.00455 -0.00539 0.00003 0.26951 44 A16 0.00319 -0.02314 -0.00001 0.28660 45 A17 0.00348 0.01234 0.00001 0.29490 46 A18 0.00582 0.00139 -0.00002 0.31289 47 A19 -0.00653 0.01104 0.00002 0.31765 48 A20 0.00390 -0.00811 0.00000 0.32288 49 A21 0.01166 0.00334 -0.00001 0.32911 50 A22 0.00435 -0.00939 0.00000 0.33308 51 A23 -0.01849 0.01295 -0.00001 0.34275 52 A24 0.00598 -0.01195 0.00001 0.35528 53 A25 -0.03158 0.02783 0.00002 0.35794 54 A26 0.06775 -0.02926 0.00001 0.36149 55 A27 -0.00997 -0.00848 0.00002 0.36555 56 A28 0.05705 -0.01024 0.00001 0.37493 57 A29 0.03198 -0.04458 0.00003 0.39287 58 A30 -0.01728 0.02813 -0.00006 0.42118 59 A31 0.04326 -0.08184 -0.00009 0.49851 60 A32 0.05263 -0.04867 0.00000 0.52541 61 A33 0.04713 -0.03227 -0.00006 0.64101 62 A34 -0.01771 0.02243 0.00000 1.16283 63 A35 0.02760 -0.03737 -0.00002 1.17340 64 A36 -0.00270 0.01186 0.000001000.00000 65 A37 -0.00601 -0.03298 0.000001000.00000 66 A38 0.00794 -0.01297 0.000001000.00000 67 A39 0.14520 -0.13191 0.000001000.00000 68 A40 -0.02579 0.02364 0.000001000.00000 69 A41 0.01477 0.02043 0.000001000.00000 70 A42 -0.06660 0.04846 0.000001000.00000 71 A43 0.02133 -0.00743 0.000001000.00000 72 A44 -0.01335 0.00647 0.000001000.00000 73 A45 -0.00806 0.00121 0.000001000.00000 74 A46 0.00527 -0.01395 0.000001000.00000 75 A47 0.01851 0.00388 0.000001000.00000 76 A48 -0.00665 -0.00194 0.000001000.00000 77 A49 -0.01197 -0.00194 0.000001000.00000 78 A50 0.00811 -0.01686 0.000001000.00000 79 A51 -0.01414 -0.00598 0.000001000.00000 80 A52 0.14948 -0.06601 0.000001000.00000 81 A53 -0.01935 -0.00584 0.000001000.00000 82 A54 -0.06865 0.03936 0.000001000.00000 83 A55 0.01135 0.01371 0.000001000.00000 84 A56 -0.02810 0.02215 0.000001000.00000 85 A57 -0.15486 0.15785 0.000001000.00000 86 A58 -0.16016 0.10269 0.000001000.00000 87 A59 -0.02270 -0.03888 0.000001000.00000 88 A60 -0.12171 0.05156 0.000001000.00000 89 D1 0.11373 -0.13073 0.000001000.00000 90 D2 0.02565 -0.04149 0.000001000.00000 91 D3 -0.05416 0.03466 0.000001000.00000 92 D4 0.03007 -0.04405 0.000001000.00000 93 D5 0.16283 -0.14856 0.000001000.00000 94 D6 0.07474 -0.05931 0.000001000.00000 95 D7 -0.00506 0.01683 0.000001000.00000 96 D8 0.07917 -0.06188 0.000001000.00000 97 D9 -0.00244 0.00942 0.000001000.00000 98 D10 0.04487 -0.00973 0.000001000.00000 99 D11 -0.04820 0.02182 0.000001000.00000 100 D12 -0.00090 0.00267 0.000001000.00000 101 D13 -0.10776 0.12413 0.000001000.00000 102 D14 -0.10729 0.10232 0.000001000.00000 103 D15 -0.09864 0.09599 0.000001000.00000 104 D16 -0.04001 0.02475 0.000001000.00000 105 D17 -0.03955 0.00294 0.000001000.00000 106 D18 -0.03089 -0.00339 0.000001000.00000 107 D19 0.05632 -0.04409 0.000001000.00000 108 D20 0.05678 -0.06590 0.000001000.00000 109 D21 0.06544 -0.07223 0.000001000.00000 110 D22 -0.03332 0.00507 0.000001000.00000 111 D23 -0.03285 -0.01674 0.000001000.00000 112 D24 -0.02420 -0.02306 0.000001000.00000 113 D25 0.03013 0.00780 0.000001000.00000 114 D26 0.00191 0.01607 0.000001000.00000 115 D27 -0.01222 0.01478 0.000001000.00000 116 D28 0.04887 0.00081 0.000001000.00000 117 D29 0.02065 0.00908 0.000001000.00000 118 D30 0.00652 0.00778 0.000001000.00000 119 D31 0.03201 0.02139 0.000001000.00000 120 D32 0.00380 0.02966 0.000001000.00000 121 D33 -0.01033 0.02836 0.000001000.00000 122 D34 -0.01212 0.01192 0.000001000.00000 123 D35 -0.02057 0.02402 0.000001000.00000 124 D36 0.00996 0.01520 0.000001000.00000 125 D37 -0.00190 -0.00989 0.000001000.00000 126 D38 0.00211 -0.02033 0.000001000.00000 127 D39 0.01817 -0.03751 0.000001000.00000 128 D40 -0.00454 0.00387 0.000001000.00000 129 D41 -0.00052 -0.00657 0.000001000.00000 130 D42 0.01553 -0.02375 0.000001000.00000 131 D43 -0.01536 0.00855 0.000001000.00000 132 D44 -0.01134 -0.00189 0.000001000.00000 133 D45 0.00471 -0.01907 0.000001000.00000 134 D46 0.11200 -0.10298 0.000001000.00000 135 D47 0.03995 -0.03862 0.000001000.00000 136 D48 -0.05296 0.03321 0.000001000.00000 137 D49 0.03371 -0.00704 0.000001000.00000 138 D50 0.10816 -0.09317 0.000001000.00000 139 D51 0.03612 -0.02881 0.000001000.00000 140 D52 -0.05679 0.04302 0.000001000.00000 141 D53 0.02987 0.00277 0.000001000.00000 142 D54 0.10832 -0.08056 0.000001000.00000 143 D55 0.03627 -0.01620 0.000001000.00000 144 D56 -0.05664 0.05563 0.000001000.00000 145 D57 0.03003 0.01538 0.000001000.00000 146 D58 -0.01333 -0.00877 0.000001000.00000 147 D59 -0.00012 -0.03451 0.000001000.00000 148 D60 0.00084 -0.02342 0.000001000.00000 149 D61 -0.11309 0.10625 0.000001000.00000 150 D62 -0.16364 0.13043 0.000001000.00000 151 D63 -0.02110 0.05102 0.000001000.00000 152 D64 -0.07164 0.07520 0.000001000.00000 153 D65 0.05654 -0.02695 0.000001000.00000 154 D66 0.00599 -0.00277 0.000001000.00000 155 D67 -0.02640 0.05410 0.000001000.00000 156 D68 -0.07694 0.07828 0.000001000.00000 157 D69 -0.01449 0.01145 0.000001000.00000 158 D70 -0.03893 -0.00273 0.000001000.00000 159 D71 0.00023 -0.00190 0.000001000.00000 160 D72 -0.00043 -0.00391 0.000001000.00000 161 D73 -0.02487 -0.01809 0.000001000.00000 162 D74 0.01429 -0.01725 0.000001000.00000 163 D75 -0.00209 -0.01136 0.000001000.00000 164 D76 -0.02654 -0.02554 0.000001000.00000 165 D77 0.01262 -0.02470 0.000001000.00000 166 D78 0.02724 -0.00984 0.000001000.00000 167 D79 -0.00728 -0.00950 0.000001000.00000 168 D80 0.01433 -0.01521 0.000001000.00000 169 D81 -0.02020 -0.01487 0.000001000.00000 170 D82 -0.00658 -0.00921 0.000001000.00000 171 D83 -0.04110 -0.00887 0.000001000.00000 172 D84 -0.00658 0.01587 0.000001000.00000 173 D85 -0.01679 0.04781 0.000001000.00000 174 D86 -0.00474 0.03584 0.000001000.00000 175 D87 -0.01495 0.06778 0.000001000.00000 176 D88 0.16465 -0.15541 0.000001000.00000 177 D89 0.15445 -0.12347 0.000001000.00000 178 D90 -0.00256 -0.00608 0.000001000.00000 179 D91 0.01821 0.01012 0.000001000.00000 180 D92 0.16973 -0.08865 0.000001000.00000 181 D93 -0.01695 -0.03866 0.000001000.00000 182 D94 0.00382 -0.02245 0.000001000.00000 183 D95 0.15534 -0.12122 0.000001000.00000 184 D96 -0.16997 0.15636 0.000001000.00000 185 D97 -0.14919 0.17257 0.000001000.00000 186 D98 0.00232 0.07380 0.000001000.00000 187 D99 -0.08076 0.11512 0.000001000.00000 188 D100 0.10535 -0.10603 0.000001000.00000 189 D101 0.00375 -0.03458 0.000001000.00000 190 D102 0.01190 -0.05991 0.000001000.00000 191 D103 -0.00134 0.02046 0.000001000.00000 192 D104 -0.01196 0.02039 0.000001000.00000 193 D105 0.00118 0.02479 0.000001000.00000 194 D106 -0.00173 0.00214 0.000001000.00000 195 D107 -0.16943 0.10334 0.000001000.00000 196 D108 0.01451 0.02487 0.000001000.00000 197 D109 0.01160 0.00222 0.000001000.00000 198 D110 -0.15610 0.10343 0.000001000.00000 199 D111 -0.10841 0.06237 0.000001000.00000 200 D112 -0.17189 0.05168 0.000001000.00000 201 D113 0.07347 -0.04502 0.000001000.00000 202 D114 0.00999 -0.05571 0.000001000.00000 203 D115 0.01348 0.00687 0.000001000.00000 204 D116 0.14633 -0.05298 0.000001000.00000 RFO step: Lambda0=1.099243074D-08 Lambda=-7.26934374D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05166634 RMS(Int)= 0.00215097 Iteration 2 RMS(Cart)= 0.00244178 RMS(Int)= 0.00071326 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00071325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 -0.00005 0.00000 0.00135 0.00189 2.63437 R2 2.64042 -0.00001 0.00000 0.00054 0.00129 2.64171 R3 2.07988 0.00001 0.00000 0.00039 0.00039 2.08027 R4 2.81680 -0.00006 0.00000 -0.00544 -0.00520 2.81160 R5 4.08690 -0.00001 0.00000 -0.02704 -0.02773 4.05917 R6 2.08316 -0.00001 0.00000 0.00080 0.00080 2.08396 R7 4.53481 0.00000 0.00000 -0.02592 -0.02579 4.50901 R8 2.87809 -0.00004 0.00000 -0.00439 -0.00449 2.87359 R9 2.12807 0.00000 0.00000 -0.00113 -0.00113 2.12694 R10 2.12105 0.00000 0.00000 0.00180 0.00180 2.12286 R11 2.81698 -0.00010 0.00000 -0.01647 -0.01759 2.79940 R12 2.12806 0.00000 0.00000 0.00090 0.00090 2.12896 R13 2.12098 0.00003 0.00000 0.00324 0.00432 2.12530 R14 2.63254 -0.00007 0.00000 -0.00243 -0.00227 2.63027 R15 4.08640 0.00000 0.00000 0.00213 0.00164 4.08804 R16 2.08317 -0.00001 0.00000 0.00057 0.00057 2.08374 R17 4.53421 0.00000 0.00000 0.00810 0.00757 4.54178 R18 2.07988 0.00000 0.00000 0.00023 0.00023 2.08011 R19 2.81427 -0.00002 0.00000 -0.00252 -0.00261 2.81167 R20 2.66158 -0.00002 0.00000 0.00400 0.00323 2.66480 R21 2.06525 0.00003 0.00000 0.00808 0.00830 2.07354 R22 2.66258 -0.00001 0.00000 -0.00027 -0.00021 2.66236 R23 2.30654 -0.00001 0.00000 -0.00011 -0.00011 2.30643 R24 2.66257 -0.00001 0.00000 -0.00182 -0.00169 2.66088 R25 2.81429 -0.00001 0.00000 -0.00292 -0.00290 2.81139 R26 2.30654 -0.00001 0.00000 -0.00014 -0.00014 2.30640 R27 2.06531 0.00001 0.00000 -0.00235 -0.00241 2.06290 R28 4.21694 -0.00002 0.00000 0.07306 0.07416 4.29110 A1 2.06338 -0.00001 0.00000 -0.00262 -0.00326 2.06012 A2 2.10710 0.00001 0.00000 0.00190 0.00218 2.10928 A3 2.10007 0.00001 0.00000 0.00180 0.00210 2.10218 A4 2.09290 -0.00001 0.00000 0.01230 0.01218 2.10508 A5 1.68873 0.00000 0.00000 -0.00718 -0.00655 1.68218 A6 2.09400 0.00000 0.00000 -0.00539 -0.00543 2.08857 A7 2.15923 0.00000 0.00000 -0.00589 -0.00667 2.15255 A8 1.65491 0.00001 0.00000 -0.00018 -0.00150 1.65341 A9 2.02922 0.00000 0.00000 -0.00687 -0.00649 2.02274 A10 1.44805 0.00001 0.00000 0.02324 0.02272 1.47076 A11 1.71098 0.00000 0.00000 0.00774 0.00789 1.71887 A12 1.42452 -0.00001 0.00000 -0.02042 -0.01997 1.40454 A13 1.98201 0.00000 0.00000 0.00100 -0.00134 1.98066 A14 1.87531 0.00000 0.00000 0.00867 0.00982 1.88513 A15 1.92138 0.00000 0.00000 -0.00506 -0.00481 1.91657 A16 1.90375 0.00000 0.00000 0.00100 0.00155 1.90530 A17 1.91892 0.00000 0.00000 -0.00236 -0.00150 1.91743 A18 1.85777 0.00000 0.00000 -0.00321 -0.00359 1.85418 A19 1.98206 0.00001 0.00000 -0.00146 -0.00328 1.97878 A20 1.90374 0.00000 0.00000 -0.00194 -0.00171 1.90204 A21 1.91899 -0.00001 0.00000 -0.00436 -0.00237 1.91662 A22 1.87543 0.00000 0.00000 -0.00468 -0.00378 1.87166 A23 1.92128 0.00001 0.00000 0.00892 0.00774 1.92902 A24 1.85762 0.00000 0.00000 0.00377 0.00370 1.86131 A25 2.09309 0.00000 0.00000 -0.00745 -0.00718 2.08591 A26 1.65484 0.00002 0.00000 0.01421 0.01258 1.66742 A27 2.02919 0.00000 0.00000 -0.00245 -0.00249 2.02670 A28 1.44854 0.00001 0.00000 -0.01110 -0.01230 1.43624 A29 1.68866 -0.00001 0.00000 0.00083 0.00163 1.69029 A30 2.09381 0.00001 0.00000 0.00626 0.00619 2.10000 A31 2.15916 0.00000 0.00000 0.00261 0.00231 2.16147 A32 1.71121 -0.00001 0.00000 -0.00576 -0.00541 1.70580 A33 1.42415 -0.00001 0.00000 0.01711 0.01784 1.44199 A34 2.06333 0.00001 0.00000 -0.00365 -0.00465 2.05868 A35 2.10010 0.00000 0.00000 0.00281 0.00328 2.10339 A36 2.10714 -0.00001 0.00000 0.00094 0.00146 2.10861 A37 1.74557 0.00000 0.00000 0.02478 0.02563 1.77119 A38 1.87777 -0.00001 0.00000 -0.01448 -0.01588 1.86189 A39 1.54689 0.00000 0.00000 -0.00287 -0.00255 1.54434 A40 1.86752 0.00000 0.00000 -0.00330 -0.00303 1.86449 A41 2.10327 0.00001 0.00000 -0.00817 -0.00848 2.09479 A42 2.20156 0.00000 0.00000 0.00856 0.00879 2.21035 A43 1.90268 0.00001 0.00000 0.00301 0.00277 1.90545 A44 2.35202 0.00000 0.00000 0.00010 0.00021 2.35223 A45 2.02844 -0.00001 0.00000 -0.00313 -0.00301 2.02543 A46 1.88435 -0.00001 0.00000 -0.00153 -0.00157 1.88278 A47 1.90271 0.00000 0.00000 0.00097 0.00085 1.90356 A48 2.02840 0.00000 0.00000 0.00087 0.00088 2.02928 A49 2.35204 0.00000 0.00000 -0.00171 -0.00170 2.35033 A50 1.87746 -0.00001 0.00000 0.01171 0.01071 1.88817 A51 1.74625 0.00000 0.00000 -0.03701 -0.03609 1.71016 A52 1.54679 0.00000 0.00000 0.00388 0.00385 1.55064 A53 1.86747 0.00000 0.00000 0.00089 0.00087 1.86834 A54 2.20182 -0.00001 0.00000 -0.01039 -0.01054 2.19128 A55 2.10293 0.00001 0.00000 0.01941 0.01966 2.12258 A56 1.74487 0.00000 0.00000 -0.05542 -0.05743 1.68744 A57 1.12200 -0.00001 0.00000 -0.00201 -0.00242 1.11959 A58 1.12202 0.00000 0.00000 -0.00243 -0.00245 1.11957 A59 0.96405 -0.00001 0.00000 -0.00858 -0.00910 0.95495 A60 1.82486 0.00000 0.00000 0.05197 0.04786 1.87272 D1 0.58775 0.00000 0.00000 -0.01126 -0.01188 0.57587 D2 -1.14960 -0.00001 0.00000 -0.00938 -0.00872 -1.15832 D3 -2.95327 -0.00001 0.00000 -0.01269 -0.01261 -2.96588 D4 -1.19883 -0.00001 0.00000 -0.04963 -0.04905 -1.24788 D5 -2.72343 0.00001 0.00000 -0.00389 -0.00472 -2.72815 D6 1.82241 -0.00001 0.00000 -0.00202 -0.00156 1.82086 D7 0.01874 0.00000 0.00000 -0.00532 -0.00545 0.01330 D8 1.77318 -0.00001 0.00000 -0.04226 -0.04188 1.73130 D9 0.00020 0.00000 0.00000 -0.02401 -0.02423 -0.02403 D10 2.97310 0.00000 0.00000 -0.02324 -0.02349 2.94961 D11 -2.97252 -0.00001 0.00000 -0.03136 -0.03138 -3.00389 D12 0.00038 -0.00001 0.00000 -0.03059 -0.03064 -0.03025 D13 -0.56287 0.00000 0.00000 0.08462 0.08487 -0.47800 D14 1.54405 0.00000 0.00000 0.09253 0.09283 1.63688 D15 -2.72291 0.00000 0.00000 0.09088 0.09147 -2.63143 D16 1.19373 0.00000 0.00000 0.07850 0.07862 1.27235 D17 -2.98253 0.00000 0.00000 0.08640 0.08658 -2.89595 D18 -0.96631 0.00000 0.00000 0.08476 0.08522 -0.88108 D19 2.96382 0.00001 0.00000 0.08589 0.08554 3.04936 D20 -1.21245 0.00000 0.00000 0.09379 0.09351 -1.11894 D21 0.80378 0.00000 0.00000 0.09215 0.09215 0.89593 D22 1.61961 0.00001 0.00000 0.09510 0.09474 1.71435 D23 -2.55666 0.00001 0.00000 0.10300 0.10270 -2.45396 D24 -0.54043 0.00001 0.00000 0.10136 0.10134 -0.43909 D25 -0.94390 0.00001 0.00000 0.06628 0.06619 -0.87772 D26 1.00315 0.00000 0.00000 0.06827 0.06810 1.07126 D27 -3.05156 0.00000 0.00000 0.07323 0.07325 -2.97831 D28 -3.05450 0.00001 0.00000 0.05497 0.05514 -2.99937 D29 -1.10745 0.00001 0.00000 0.05696 0.05706 -1.05039 D30 1.12103 0.00001 0.00000 0.06192 0.06220 1.18322 D31 1.17944 0.00001 0.00000 0.06073 0.06076 1.24020 D32 3.12649 0.00000 0.00000 0.06273 0.06268 -3.09401 D33 -0.92822 0.00000 0.00000 0.06768 0.06782 -0.86040 D34 0.10755 0.00000 0.00000 0.08724 0.08703 0.19458 D35 -2.01217 0.00000 0.00000 0.05723 0.05773 -1.95444 D36 2.21220 0.00000 0.00000 0.06528 0.06563 2.27783 D37 0.00114 0.00000 0.00000 -0.11608 -0.11586 -0.11471 D38 2.09216 0.00000 0.00000 -0.12433 -0.12394 1.96823 D39 -2.16019 0.00000 0.00000 -0.12337 -0.12181 -2.28199 D40 -2.08969 0.00000 0.00000 -0.12843 -0.12855 -2.21824 D41 0.00133 0.00000 0.00000 -0.13669 -0.13663 -0.13530 D42 2.03217 -0.00001 0.00000 -0.13573 -0.13450 1.89767 D43 2.16252 0.00000 0.00000 -0.12380 -0.12427 2.03825 D44 -2.02965 0.00000 0.00000 -0.13205 -0.13235 -2.16200 D45 0.00119 0.00000 0.00000 -0.13109 -0.13022 -0.12903 D46 0.56113 0.00000 0.00000 0.09030 0.08998 0.65110 D47 -1.19539 0.00000 0.00000 0.08222 0.08199 -1.11340 D48 -2.96569 0.00000 0.00000 0.08179 0.08204 -2.88365 D49 -1.62163 0.00000 0.00000 0.09595 0.09643 -1.52519 D50 -1.54591 0.00000 0.00000 0.09691 0.09675 -1.44916 D51 2.98076 0.00000 0.00000 0.08883 0.08876 3.06952 D52 1.21046 0.00000 0.00000 0.08840 0.08881 1.29927 D53 2.55453 0.00000 0.00000 0.10256 0.10320 2.65773 D54 2.72121 0.00000 0.00000 0.09036 0.09041 2.81162 D55 0.96470 0.00000 0.00000 0.08228 0.08242 1.04712 D56 -0.80560 0.00000 0.00000 0.08185 0.08247 -0.72313 D57 0.53846 0.00000 0.00000 0.09602 0.09687 0.63533 D58 1.60713 0.00001 0.00000 -0.08826 -0.08850 1.51863 D59 -0.58918 0.00000 0.00000 -0.08963 -0.08812 -0.67730 D60 -2.61646 0.00000 0.00000 -0.09072 -0.08969 -2.70614 D61 -0.58741 -0.00001 0.00000 -0.01518 -0.01438 -0.60179 D62 2.72358 -0.00001 0.00000 -0.01614 -0.01530 2.70828 D63 1.14985 0.00001 0.00000 0.00040 -0.00023 1.14962 D64 -1.82234 0.00001 0.00000 -0.00056 -0.00116 -1.82350 D65 2.95370 0.00000 0.00000 -0.00428 -0.00403 2.94967 D66 -0.01850 0.00000 0.00000 -0.00524 -0.00495 -0.02344 D67 1.19997 0.00001 0.00000 -0.03493 -0.03573 1.16423 D68 -1.77223 0.00001 0.00000 -0.03589 -0.03665 -1.80888 D69 1.10618 -0.00001 0.00000 0.05272 0.05281 1.15899 D70 3.05337 -0.00001 0.00000 0.04220 0.04221 3.09558 D71 -1.12247 0.00000 0.00000 0.05985 0.06028 -1.06219 D72 -1.00458 -0.00001 0.00000 0.05750 0.05744 -0.94715 D73 0.94260 -0.00001 0.00000 0.04698 0.04683 0.98944 D74 3.04995 0.00000 0.00000 0.06463 0.06490 3.11486 D75 -3.12776 -0.00001 0.00000 0.05213 0.05187 -3.07589 D76 -1.18057 -0.00001 0.00000 0.04161 0.04127 -1.13931 D77 0.92677 0.00000 0.00000 0.05926 0.05934 0.98611 D78 2.01081 0.00001 0.00000 0.06079 0.06062 2.07143 D79 -0.29933 -0.00001 0.00000 -0.04556 -0.04462 -0.34395 D80 -0.10947 0.00000 0.00000 0.07711 0.07750 -0.03196 D81 -2.41961 -0.00001 0.00000 -0.02924 -0.02774 -2.44735 D82 -2.21362 0.00000 0.00000 0.05712 0.05690 -2.15672 D83 1.75942 -0.00001 0.00000 -0.04923 -0.04834 1.71108 D84 1.94919 0.00000 0.00000 0.00801 0.00723 1.95642 D85 -1.20259 0.00000 0.00000 0.00488 0.00418 -1.19842 D86 -0.00585 0.00000 0.00000 0.01492 0.01527 0.00942 D87 3.12555 0.00001 0.00000 0.01179 0.01222 3.13777 D88 -2.68726 -0.00001 0.00000 0.01778 0.01761 -2.66965 D89 0.44414 -0.00001 0.00000 0.01465 0.01455 0.45870 D90 0.00080 0.00000 0.00000 -0.07269 -0.07276 -0.07195 D91 -1.86240 0.00000 0.00000 -0.03618 -0.03681 -1.89922 D92 1.77316 -0.00001 0.00000 -0.06297 -0.06410 1.70906 D93 1.86339 0.00000 0.00000 -0.05214 -0.05176 1.81163 D94 0.00018 0.00000 0.00000 -0.01563 -0.01582 -0.01564 D95 -2.64744 -0.00001 0.00000 -0.04242 -0.04311 -2.69055 D96 -1.77180 0.00001 0.00000 -0.06119 -0.06053 -1.83233 D97 2.64818 0.00001 0.00000 -0.02469 -0.02459 2.62359 D98 0.00055 0.00000 0.00000 -0.05147 -0.05187 -0.05132 D99 -1.75971 0.00000 0.00000 -0.02641 -0.02747 -1.78718 D100 1.93566 -0.00001 0.00000 -0.01836 -0.01992 1.91573 D101 0.00933 0.00000 0.00000 -0.00765 -0.00805 0.00128 D102 -3.12420 -0.00001 0.00000 -0.00519 -0.00565 -3.12985 D103 -0.00921 0.00000 0.00000 -0.00211 -0.00186 -0.01108 D104 3.12411 0.00001 0.00000 0.01098 0.01148 3.13559 D105 -1.94942 0.00001 0.00000 0.01330 0.01383 -1.93559 D106 0.00555 0.00000 0.00000 0.01152 0.01150 0.01705 D107 2.68681 0.00001 0.00000 0.02675 0.02750 2.71431 D108 1.20262 0.00000 0.00000 -0.00325 -0.00301 1.19961 D109 -3.12560 -0.00001 0.00000 -0.00504 -0.00534 -3.13094 D110 -0.44434 0.00000 0.00000 0.01019 0.01066 -0.43368 D111 -1.93526 0.00001 0.00000 -0.01517 -0.01373 -1.94899 D112 -1.25737 0.00000 0.00000 -0.08719 -0.08788 -1.34525 D113 1.76042 0.00000 0.00000 -0.03904 -0.03829 1.72212 D114 2.43831 -0.00001 0.00000 -0.11106 -0.11244 2.32587 D115 0.40573 -0.00001 0.00000 0.05548 0.05340 0.45913 D116 -0.35275 0.00000 0.00000 0.13570 0.13560 -0.21715 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.199320 0.001800 NO RMS Displacement 0.051695 0.001200 NO Predicted change in Energy=-2.195448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382065 -0.666269 0.534250 2 6 0 1.387439 -1.358610 -0.138993 3 6 0 2.750777 -0.777324 -0.269664 4 6 0 2.766547 0.742976 -0.241616 5 6 0 1.413006 1.344963 -0.245376 6 6 0 0.387079 0.730008 0.466402 7 6 0 0.769582 -0.808841 -2.121416 8 6 0 -0.678468 -1.148845 -2.085310 9 8 0 -1.434314 0.038237 -2.151825 10 6 0 -0.535369 1.119165 -2.230371 11 6 0 0.857147 0.596534 -2.197486 12 1 0 -0.474725 -1.200353 0.972993 13 1 0 1.318786 -2.454128 -0.245117 14 1 0 3.378839 -1.169070 0.578206 15 1 0 3.233171 -1.146622 -1.214582 16 1 0 3.282213 1.086739 0.699200 17 1 0 3.374360 1.133883 -1.103366 18 1 0 1.361067 2.421387 -0.478818 19 1 0 -0.477103 1.310101 0.824623 20 1 0 1.493748 -1.532458 -2.516343 21 8 0 -1.316291 -2.187705 -2.025287 22 8 0 -1.032860 2.231381 -2.301659 23 1 0 1.689497 1.158371 -2.625520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394048 0.000000 3 C 2.503879 1.487837 0.000000 4 C 2.876403 2.515777 1.520641 0.000000 5 C 2.390755 2.705785 2.508849 1.481376 0.000000 6 C 1.397933 2.393647 2.898432 2.482605 1.391878 7 C 2.687575 2.148021 2.712031 3.151135 2.927865 8 C 2.867003 2.846072 3.897989 4.341235 3.738810 9 O 3.318217 3.736973 4.660758 4.668275 3.667331 10 C 3.416517 3.769671 4.270808 3.872895 2.790584 11 C 3.046761 2.888112 3.031471 2.737276 2.163298 12 H 1.100831 2.174676 3.482386 3.969590 3.395082 13 H 2.163631 1.102785 2.205192 3.509629 3.800259 14 H 3.038980 2.125082 1.125527 2.168624 3.295929 15 H 3.379047 2.146755 1.123368 2.176001 3.234247 16 H 3.392802 3.205069 2.166992 1.126597 2.110175 17 H 3.856963 3.330224 2.176380 1.124659 2.151188 18 H 3.393872 3.795333 3.493822 2.201977 1.102670 19 H 2.174517 3.395157 3.996751 3.461179 2.172240 20 H 3.360393 2.386068 2.682894 3.460058 3.666520 21 O 3.427886 3.399361 4.648916 5.332910 4.805922 22 O 4.294272 4.839732 5.243780 4.571064 3.316067 23 H 3.875930 3.550950 3.228512 2.648696 2.403404 6 7 8 9 10 6 C 0.000000 7 C 3.034990 0.000000 8 C 3.343159 1.487870 0.000000 9 O 3.263607 2.361276 1.408862 0.000000 10 C 2.876619 2.330660 2.277145 1.408075 0.000000 11 C 2.708335 1.410153 2.327455 2.358936 1.487725 12 H 2.173852 3.358117 3.065515 3.495627 3.955424 13 H 3.393089 2.555209 3.013154 4.174563 4.488601 14 H 3.545367 3.771730 4.853501 5.663666 5.333399 15 H 3.801011 2.646831 4.007380 4.905888 4.513038 16 H 2.926304 4.226395 5.332760 5.610110 4.812211 17 H 3.398696 3.405212 4.753996 5.042128 4.068948 18 H 2.168607 3.671832 4.414417 4.036398 2.891399 19 H 1.100746 3.837093 3.815059 3.375372 3.061509 20 H 3.903875 1.097272 2.247547 3.342679 3.351149 21 O 4.197979 2.502273 1.220512 2.232657 3.404010 22 O 3.454347 3.538960 3.405632 2.234613 1.220494 23 H 3.382273 2.229413 3.349974 3.352205 2.260024 11 12 13 14 15 11 C 0.000000 12 H 3.880029 0.000000 13 H 3.651218 2.504481 0.000000 14 H 4.144967 3.873860 2.563797 0.000000 15 H 3.106474 4.305446 2.512828 1.798836 0.000000 16 H 3.809466 4.406851 4.157466 2.261117 2.941576 17 H 2.796820 4.957356 4.223245 2.851543 2.287577 18 H 2.556921 4.312178 4.881295 4.252068 4.095951 19 H 3.379725 2.514836 4.305692 4.590784 4.894893 20 H 2.244892 4.020031 2.457347 3.641684 2.206592 21 O 3.536308 3.266922 3.191177 5.464434 4.736950 22 O 2.501141 4.776155 5.631483 6.270549 5.549024 23 H 1.091640 4.816298 4.342107 4.305197 3.112341 16 17 18 19 20 16 H 0.000000 17 H 1.805536 0.000000 18 H 2.619125 2.470036 0.000000 19 H 3.768034 4.310680 2.512524 0.000000 20 H 4.516473 3.555641 4.449945 4.808997 0.000000 21 O 6.268257 5.821090 5.550093 4.589212 2.926910 22 O 5.379147 4.697233 3.014920 3.306246 4.538317 23 H 3.687227 2.270753 2.512252 4.076845 2.700148 21 22 23 21 O 0.000000 22 O 4.436782 0.000000 23 H 4.537759 2.944056 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841919 -0.769736 -1.404870 2 6 0 -1.312026 -1.373156 -0.239429 3 6 0 -2.381910 -0.728596 0.568995 4 6 0 -2.413989 0.785734 0.434370 5 6 0 -1.281333 1.330198 -0.349929 6 6 0 -0.812142 0.626956 -1.455657 7 6 0 0.290279 -0.717395 1.032022 8 6 0 1.482296 -1.118570 0.237094 9 8 0 2.148144 0.038068 -0.214267 10 6 0 1.436907 1.158032 0.257431 11 6 0 0.255504 0.692329 1.032502 12 1 0 -0.364677 -1.367025 -2.196903 13 1 0 -1.193897 -2.460964 -0.102120 14 1 0 -3.371102 -1.150161 0.236442 15 1 0 -2.266443 -1.013321 1.649529 16 1 0 -3.361840 1.086499 -0.095101 17 1 0 -2.450765 1.258436 1.454202 18 1 0 -1.112399 2.416811 -0.268593 19 1 0 -0.287148 1.145480 -2.272453 20 1 0 -0.097162 -1.382311 1.814187 21 8 0 1.985209 -2.184568 -0.079728 22 8 0 1.889480 2.251028 -0.042808 23 1 0 -0.207233 1.315555 1.800058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609739 0.8646503 0.6550145 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 469.2970256476 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009302 0.001749 -0.004849 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510952942321E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105954 0.001982015 0.001281582 2 6 -0.002476856 -0.002609879 0.000085705 3 6 0.002593967 -0.000988605 -0.000421776 4 6 0.007043678 -0.001400710 -0.001186295 5 6 -0.003739725 0.004810727 -0.002063763 6 6 -0.002572776 -0.002269290 0.001530192 7 6 0.002576712 -0.001243515 0.000412041 8 6 -0.001939478 -0.001191799 -0.000823794 9 8 -0.000023734 -0.000228682 -0.000047485 10 6 0.000878620 0.000871889 0.000491906 11 6 0.000890065 -0.001225998 0.000395603 12 1 0.000149591 0.000069372 -0.000489546 13 1 -0.000212689 -0.000152223 -0.000140656 14 1 -0.000250359 -0.000030134 0.000449362 15 1 0.000311456 -0.000136512 0.000178227 16 1 0.000681224 0.000342142 -0.000168449 17 1 -0.000793942 -0.000266494 0.001061840 18 1 -0.000859536 0.000288245 0.000290375 19 1 0.000089447 -0.000261672 0.000122254 20 1 -0.001501192 0.002427607 0.000433172 21 8 -0.000097746 -0.000556658 0.000067802 22 8 -0.000475234 0.000736485 -0.000565117 23 1 -0.000377448 0.001033688 -0.000893178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043678 RMS 0.001566665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005580595 RMS 0.000656466 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 25 30 38 39 44 46 47 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 --- -0.04249 0.00092 0.00275 0.00614 0.00730 Eigenvalues --- 0.00822 0.00963 0.01107 0.01492 0.01750 Eigenvalues --- 0.01870 0.01923 0.02110 0.02233 0.02440 Eigenvalues --- 0.02575 0.03016 0.03104 0.03273 0.03359 Eigenvalues --- 0.03494 0.03519 0.03709 0.03861 0.03921 Eigenvalues --- 0.04181 0.04455 0.05125 0.05751 0.06822 Eigenvalues --- 0.07225 0.07961 0.09581 0.09892 0.10095 Eigenvalues --- 0.11081 0.13797 0.13907 0.15732 0.21622 Eigenvalues --- 0.25759 0.26213 0.26997 0.28800 0.29542 Eigenvalues --- 0.31297 0.31936 0.32290 0.32941 0.33336 Eigenvalues --- 0.34300 0.35535 0.35789 0.36191 0.36581 Eigenvalues --- 0.37469 0.39360 0.42485 0.50368 0.52598 Eigenvalues --- 0.64087 1.16285 1.173731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 D5 1 0.47181 0.41868 0.22093 0.18402 -0.16511 A57 D97 D96 D1 D110 1 0.14909 0.14445 0.14256 -0.13140 0.13068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 -0.08928 -0.00068 -0.04249 2 R2 -0.03044 0.07144 -0.00068 0.00092 3 R3 -0.00350 0.00260 -0.00007 0.00275 4 R4 0.02372 -0.02293 -0.00008 0.00614 5 R5 -0.34630 0.47181 -0.00005 0.00730 6 R6 0.00747 -0.00811 0.00003 0.00822 7 R7 -0.03407 0.18402 0.00014 0.00963 8 R8 -0.01029 0.00342 0.00017 0.01107 9 R9 -0.00304 0.00347 -0.00022 0.01492 10 R10 -0.00202 -0.00213 -0.00058 0.01750 11 R11 0.00491 -0.02804 -0.00015 0.01870 12 R12 -0.00356 0.00500 0.00017 0.01923 13 R13 -0.00764 0.01069 0.00002 0.02110 14 R14 0.05050 -0.09831 -0.00033 0.02233 15 R15 -0.36312 0.41868 -0.00003 0.02440 16 R16 0.00754 -0.00858 -0.00025 0.02575 17 R17 -0.03794 0.22093 0.00050 0.03016 18 R18 -0.00345 0.00518 0.00034 0.03104 19 R19 0.01630 0.00445 -0.00043 0.03273 20 R20 0.09633 -0.08142 0.00003 0.03359 21 R21 0.01043 -0.02454 -0.00036 0.03494 22 R22 -0.01358 -0.00808 -0.00015 0.03519 23 R23 -0.00037 -0.00236 0.00026 0.03709 24 R24 -0.01523 0.00270 -0.00023 0.03861 25 R25 0.01315 0.01459 -0.00024 0.03921 26 R26 -0.00036 -0.00290 -0.00051 0.04181 27 R27 0.01842 -0.04486 -0.00067 0.04455 28 R28 0.16562 0.11451 0.00019 0.05125 29 A1 -0.01355 0.01528 -0.00010 0.05751 30 A2 -0.00572 0.01716 0.00109 0.06822 31 A3 0.02572 -0.03680 -0.00085 0.07225 32 A4 -0.03792 0.02250 0.00006 0.07961 33 A5 0.02949 -0.06343 -0.00009 0.09581 34 A6 -0.01485 0.03409 0.00006 0.09892 35 A7 0.04060 -0.09228 -0.00025 0.10095 36 A8 0.06764 -0.04782 0.00068 0.11081 37 A9 -0.00545 0.00258 -0.00012 0.13797 38 A10 0.05321 -0.03038 0.00056 0.13907 39 A11 0.05386 -0.04146 0.00024 0.15732 40 A12 0.05495 -0.02671 -0.00275 0.21622 41 A13 -0.01040 0.01846 0.00237 0.25759 42 A14 0.00427 -0.01360 -0.00341 0.26213 43 A15 -0.00458 -0.00079 -0.00062 0.26997 44 A16 0.00161 -0.02476 0.00118 0.28800 45 A17 0.00307 0.01477 -0.00003 0.29542 46 A18 0.00728 0.00426 0.00093 0.31297 47 A19 -0.00877 0.01761 -0.00255 0.31936 48 A20 0.00536 -0.01283 0.00024 0.32290 49 A21 0.01520 0.00764 0.00036 0.32941 50 A22 0.00658 -0.01393 0.00011 0.33336 51 A23 -0.02133 0.01294 0.00131 0.34300 52 A24 0.00386 -0.01446 0.00020 0.35535 53 A25 -0.02930 0.02371 -0.00052 0.35789 54 A26 0.06434 -0.03477 0.00097 0.36191 55 A27 -0.01016 0.00592 -0.00095 0.36581 56 A28 0.05992 -0.01099 0.00001 0.37469 57 A29 0.03203 -0.04225 -0.00202 0.39360 58 A30 -0.01994 0.02217 0.00390 0.42485 59 A31 0.04231 -0.07909 0.00414 0.50368 60 A32 0.05389 -0.05340 0.00137 0.52598 61 A33 0.04312 -0.03624 0.00193 0.64087 62 A34 -0.01657 0.02493 0.00022 1.16285 63 A35 0.02670 -0.03928 0.00130 1.17373 64 A36 -0.00292 0.01276 0.000001000.00000 65 A37 -0.01101 -0.01924 0.000001000.00000 66 A38 0.01129 -0.00782 0.000001000.00000 67 A39 0.14412 -0.12019 0.000001000.00000 68 A40 -0.02680 0.02395 0.000001000.00000 69 A41 0.01567 0.02140 0.000001000.00000 70 A42 -0.06661 0.03302 0.000001000.00000 71 A43 0.02142 -0.00796 0.000001000.00000 72 A44 -0.01378 0.00566 0.000001000.00000 73 A45 -0.00773 0.00265 0.000001000.00000 74 A46 0.00559 -0.01367 0.000001000.00000 75 A47 0.01744 0.00299 0.000001000.00000 76 A48 -0.00616 -0.00247 0.000001000.00000 77 A49 -0.01119 -0.00040 0.000001000.00000 78 A50 0.00628 -0.02089 0.000001000.00000 79 A51 -0.00786 0.00786 0.000001000.00000 80 A52 0.14951 -0.07139 0.000001000.00000 81 A53 -0.01754 -0.00555 0.000001000.00000 82 A54 -0.06856 0.05284 0.000001000.00000 83 A55 0.01106 -0.00475 0.000001000.00000 84 A56 -0.01369 0.01907 0.000001000.00000 85 A57 -0.15260 0.14909 0.000001000.00000 86 A58 -0.15985 0.10800 0.000001000.00000 87 A59 -0.02031 -0.04028 0.000001000.00000 88 A60 -0.14356 0.05390 0.000001000.00000 89 D1 0.11706 -0.13140 0.000001000.00000 90 D2 0.02696 -0.04047 0.000001000.00000 91 D3 -0.05082 0.03864 0.000001000.00000 92 D4 0.04086 -0.03463 0.000001000.00000 93 D5 0.16430 -0.16511 0.000001000.00000 94 D6 0.07420 -0.07418 0.000001000.00000 95 D7 -0.00358 0.00494 0.000001000.00000 96 D8 0.08810 -0.06833 0.000001000.00000 97 D9 0.00303 0.01250 0.000001000.00000 98 D10 0.05058 0.00330 0.000001000.00000 99 D11 -0.04098 0.04086 0.000001000.00000 100 D12 0.00657 0.03166 0.000001000.00000 101 D13 -0.12921 0.12095 0.000001000.00000 102 D14 -0.13086 0.09190 0.000001000.00000 103 D15 -0.12228 0.08902 0.000001000.00000 104 D16 -0.06006 0.02110 0.000001000.00000 105 D17 -0.06171 -0.00795 0.000001000.00000 106 D18 -0.05313 -0.01084 0.000001000.00000 107 D19 0.03434 -0.04969 0.000001000.00000 108 D20 0.03269 -0.07874 0.000001000.00000 109 D21 0.04127 -0.08163 0.000001000.00000 110 D22 -0.05698 -0.00296 0.000001000.00000 111 D23 -0.05863 -0.03201 0.000001000.00000 112 D24 -0.05005 -0.03489 0.000001000.00000 113 D25 0.01416 0.00226 0.000001000.00000 114 D26 -0.01586 0.01814 0.000001000.00000 115 D27 -0.03260 0.00847 0.000001000.00000 116 D28 0.03563 -0.00146 0.000001000.00000 117 D29 0.00561 0.01442 0.000001000.00000 118 D30 -0.01114 0.00475 0.000001000.00000 119 D31 0.01790 0.01295 0.000001000.00000 120 D32 -0.01212 0.02883 0.000001000.00000 121 D33 -0.02886 0.01916 0.000001000.00000 122 D34 -0.03439 -0.00043 0.000001000.00000 123 D35 -0.03837 0.02217 0.000001000.00000 124 D36 -0.00887 0.00681 0.000001000.00000 125 D37 0.02781 -0.00609 0.000001000.00000 126 D38 0.03422 -0.02129 0.000001000.00000 127 D39 0.05051 -0.04175 0.000001000.00000 128 D40 0.02809 0.01662 0.000001000.00000 129 D41 0.03450 0.00142 0.000001000.00000 130 D42 0.05079 -0.01903 0.000001000.00000 131 D43 0.01668 0.01734 0.000001000.00000 132 D44 0.02309 0.00214 0.000001000.00000 133 D45 0.03937 -0.01832 0.000001000.00000 134 D46 0.08892 -0.10715 0.000001000.00000 135 D47 0.01932 -0.04206 0.000001000.00000 136 D48 -0.07307 0.03525 0.000001000.00000 137 D49 0.01038 -0.01336 0.000001000.00000 138 D50 0.08310 -0.09239 0.000001000.00000 139 D51 0.01350 -0.02730 0.000001000.00000 140 D52 -0.07889 0.05001 0.000001000.00000 141 D53 0.00456 0.00140 0.000001000.00000 142 D54 0.08601 -0.07410 0.000001000.00000 143 D55 0.01640 -0.00900 0.000001000.00000 144 D56 -0.07599 0.06830 0.000001000.00000 145 D57 0.00746 0.01970 0.000001000.00000 146 D58 0.00884 -0.00237 0.000001000.00000 147 D59 0.02438 -0.03975 0.000001000.00000 148 D60 0.02544 -0.02175 0.000001000.00000 149 D61 -0.10829 0.10563 0.000001000.00000 150 D62 -0.15896 0.12010 0.000001000.00000 151 D63 -0.02042 0.04503 0.000001000.00000 152 D64 -0.07110 0.05949 0.000001000.00000 153 D65 0.05851 -0.03917 0.000001000.00000 154 D66 0.00783 -0.02470 0.000001000.00000 155 D67 -0.01783 0.05301 0.000001000.00000 156 D68 -0.06850 0.06747 0.000001000.00000 157 D69 -0.02784 0.01553 0.000001000.00000 158 D70 -0.04837 0.00691 0.000001000.00000 159 D71 -0.01487 -0.00828 0.000001000.00000 160 D72 -0.01641 0.00587 0.000001000.00000 161 D73 -0.03695 -0.00274 0.000001000.00000 162 D74 -0.00345 -0.01794 0.000001000.00000 163 D75 -0.01551 0.00496 0.000001000.00000 164 D76 -0.03605 -0.00366 0.000001000.00000 165 D77 -0.00255 -0.01885 0.000001000.00000 166 D78 0.01107 -0.01732 0.000001000.00000 167 D79 0.00348 -0.01029 0.000001000.00000 168 D80 -0.00491 -0.01991 0.000001000.00000 169 D81 -0.01249 -0.01289 0.000001000.00000 170 D82 -0.02199 -0.00080 0.000001000.00000 171 D83 -0.02957 0.00623 0.000001000.00000 172 D84 -0.00969 0.02229 0.000001000.00000 173 D85 -0.01859 0.05793 0.000001000.00000 174 D86 -0.00857 0.03059 0.000001000.00000 175 D87 -0.01747 0.06623 0.000001000.00000 176 D88 0.15814 -0.12591 0.000001000.00000 177 D89 0.14923 -0.09027 0.000001000.00000 178 D90 0.01289 -0.00821 0.000001000.00000 179 D91 0.02657 -0.00632 0.000001000.00000 180 D92 0.18217 -0.09355 0.000001000.00000 181 D93 -0.00585 -0.02318 0.000001000.00000 182 D94 0.00784 -0.02129 0.000001000.00000 183 D95 0.16343 -0.10852 0.000001000.00000 184 D96 -0.15735 0.14256 0.000001000.00000 185 D97 -0.14366 0.14445 0.000001000.00000 186 D98 0.01194 0.05722 0.000001000.00000 187 D99 -0.07324 0.09058 0.000001000.00000 188 D100 0.11094 -0.09589 0.000001000.00000 189 D101 0.00574 -0.02686 0.000001000.00000 190 D102 0.01287 -0.05507 0.000001000.00000 191 D103 -0.00132 0.01371 0.000001000.00000 192 D104 -0.01586 -0.00479 0.000001000.00000 193 D105 -0.00320 0.02662 0.000001000.00000 194 D106 -0.00426 0.00555 0.000001000.00000 195 D107 -0.17786 0.10735 0.000001000.00000 196 D108 0.01518 0.04995 0.000001000.00000 197 D109 0.01412 0.02888 0.000001000.00000 198 D110 -0.15948 0.13068 0.000001000.00000 199 D111 -0.10368 0.06672 0.000001000.00000 200 D112 -0.15032 0.06410 0.000001000.00000 201 D113 0.08421 -0.03533 0.000001000.00000 202 D114 0.03757 -0.03795 0.000001000.00000 203 D115 0.00106 0.00713 0.000001000.00000 204 D116 0.10596 -0.05469 0.000001000.00000 RFO step: Lambda0=1.098772519D-05 Lambda=-6.44575709D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03022831 RMS(Int)= 0.00072846 Iteration 2 RMS(Cart)= 0.00083457 RMS(Int)= 0.00023783 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00023783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 0.00139 0.00000 -0.00198 -0.00180 2.63257 R2 2.64171 -0.00048 0.00000 -0.00172 -0.00148 2.64023 R3 2.08027 -0.00035 0.00000 -0.00038 -0.00038 2.07989 R4 2.81160 0.00316 0.00000 0.00585 0.00594 2.81755 R5 4.05917 0.00047 0.00000 0.02359 0.02334 4.08251 R6 2.08396 0.00018 0.00000 -0.00063 -0.00063 2.08334 R7 4.50901 -0.00035 0.00000 0.01643 0.01647 4.52549 R8 2.87359 0.00141 0.00000 0.00452 0.00449 2.87808 R9 2.12694 0.00021 0.00000 0.00073 0.00073 2.12767 R10 2.12286 0.00003 0.00000 -0.00136 -0.00136 2.12149 R11 2.79940 0.00558 0.00000 0.01822 0.01785 2.81724 R12 2.12896 0.00028 0.00000 -0.00062 -0.00062 2.12834 R13 2.12530 -0.00109 0.00000 -0.00541 -0.00500 2.12029 R14 2.63027 0.00316 0.00000 0.00253 0.00258 2.63285 R15 4.08804 -0.00012 0.00000 0.00167 0.00151 4.08955 R16 2.08374 0.00026 0.00000 -0.00074 -0.00074 2.08300 R17 4.54178 -0.00001 0.00000 0.00119 0.00101 4.54278 R18 2.08011 -0.00017 0.00000 -0.00033 -0.00033 2.07978 R19 2.81167 0.00186 0.00000 0.00357 0.00353 2.81520 R20 2.66480 0.00098 0.00000 -0.00247 -0.00271 2.66209 R21 2.07354 -0.00211 0.00000 -0.00796 -0.00788 2.06567 R22 2.66236 0.00025 0.00000 -0.00014 -0.00013 2.66223 R23 2.30643 0.00053 0.00000 0.00004 0.00004 2.30647 R24 2.66088 0.00086 0.00000 0.00185 0.00189 2.66277 R25 2.81139 0.00031 0.00000 0.00199 0.00201 2.81340 R26 2.30640 0.00090 0.00000 0.00022 0.00022 2.30662 R27 2.06290 0.00065 0.00000 0.00199 0.00194 2.06484 R28 4.29110 0.00122 0.00000 -0.04289 -0.04250 4.24860 A1 2.06012 0.00076 0.00000 0.00426 0.00405 2.06416 A2 2.10928 -0.00050 0.00000 -0.00301 -0.00293 2.10636 A3 2.10218 -0.00031 0.00000 -0.00233 -0.00223 2.09994 A4 2.10508 0.00042 0.00000 -0.00789 -0.00791 2.09717 A5 1.68218 0.00003 0.00000 0.00306 0.00326 1.68545 A6 2.08857 0.00003 0.00000 0.00438 0.00437 2.09293 A7 2.15255 -0.00043 0.00000 0.00325 0.00291 2.15546 A8 1.65341 -0.00024 0.00000 -0.00015 -0.00060 1.65281 A9 2.02274 -0.00037 0.00000 0.00404 0.00416 2.02690 A10 1.47076 -0.00024 0.00000 -0.01467 -0.01482 1.45594 A11 1.71887 0.00001 0.00000 -0.00468 -0.00462 1.71425 A12 1.40454 0.00035 0.00000 0.01241 0.01256 1.41710 A13 1.98066 -0.00005 0.00000 0.00271 0.00192 1.98259 A14 1.88513 0.00001 0.00000 -0.00790 -0.00752 1.87760 A15 1.91657 -0.00007 0.00000 0.00292 0.00301 1.91958 A16 1.90530 0.00009 0.00000 -0.00115 -0.00096 1.90434 A17 1.91743 0.00001 0.00000 0.00016 0.00044 1.91787 A18 1.85418 0.00001 0.00000 0.00314 0.00302 1.85719 A19 1.97878 -0.00078 0.00000 0.00264 0.00203 1.98081 A20 1.90204 0.00009 0.00000 0.00110 0.00121 1.90325 A21 1.91662 0.00093 0.00000 0.00284 0.00350 1.92012 A22 1.87166 0.00047 0.00000 0.00165 0.00193 1.87359 A23 1.92902 -0.00054 0.00000 -0.00560 -0.00596 1.92306 A24 1.86131 -0.00015 0.00000 -0.00293 -0.00298 1.85833 A25 2.08591 0.00001 0.00000 0.00209 0.00217 2.08808 A26 1.66742 -0.00046 0.00000 -0.00850 -0.00906 1.65836 A27 2.02670 0.00010 0.00000 0.00466 0.00464 2.03134 A28 1.43624 -0.00050 0.00000 0.00630 0.00588 1.44213 A29 1.69029 0.00011 0.00000 0.00037 0.00066 1.69095 A30 2.10000 -0.00005 0.00000 -0.00483 -0.00485 2.09515 A31 2.16147 0.00027 0.00000 0.00019 0.00014 2.16161 A32 1.70580 0.00020 0.00000 0.00329 0.00341 1.70921 A33 1.44199 0.00011 0.00000 -0.00932 -0.00907 1.43292 A34 2.05868 -0.00028 0.00000 0.00424 0.00391 2.06259 A35 2.10339 -0.00010 0.00000 -0.00331 -0.00316 2.10023 A36 2.10861 0.00036 0.00000 -0.00107 -0.00090 2.10771 A37 1.77119 0.00017 0.00000 -0.01198 -0.01171 1.75949 A38 1.86189 0.00010 0.00000 0.01105 0.01062 1.87251 A39 1.54434 0.00008 0.00000 -0.00057 -0.00046 1.54389 A40 1.86449 0.00006 0.00000 0.00202 0.00211 1.86660 A41 2.09479 -0.00030 0.00000 0.00549 0.00538 2.10016 A42 2.21035 0.00006 0.00000 -0.00711 -0.00703 2.20332 A43 1.90545 -0.00058 0.00000 -0.00247 -0.00255 1.90290 A44 2.35223 0.00005 0.00000 -0.00046 -0.00042 2.35181 A45 2.02543 0.00053 0.00000 0.00294 0.00298 2.02841 A46 1.88278 0.00055 0.00000 0.00170 0.00169 1.88446 A47 1.90356 -0.00003 0.00000 -0.00099 -0.00102 1.90254 A48 2.02928 -0.00012 0.00000 -0.00098 -0.00101 2.02827 A49 2.35033 0.00015 0.00000 0.00205 0.00202 2.35235 A50 1.88817 0.00033 0.00000 -0.00552 -0.00584 1.88233 A51 1.71016 -0.00018 0.00000 0.02097 0.02130 1.73147 A52 1.55064 -0.00010 0.00000 -0.00063 -0.00064 1.55001 A53 1.86834 0.00000 0.00000 -0.00009 -0.00012 1.86822 A54 2.19128 0.00042 0.00000 0.00818 0.00811 2.19939 A55 2.12258 -0.00047 0.00000 -0.01524 -0.01516 2.10742 A56 1.68744 0.00035 0.00000 0.03678 0.03621 1.72365 A57 1.11959 0.00040 0.00000 0.00445 0.00430 1.12389 A58 1.11957 -0.00006 0.00000 0.00028 0.00028 1.11985 A59 0.95495 0.00071 0.00000 0.00538 0.00522 0.96017 A60 1.87272 0.00018 0.00000 -0.02705 -0.02845 1.84427 D1 0.57587 0.00028 0.00000 0.00705 0.00683 0.58270 D2 -1.15832 0.00045 0.00000 0.00700 0.00722 -1.15110 D3 -2.96588 0.00041 0.00000 0.00953 0.00955 -2.95633 D4 -1.24788 0.00061 0.00000 0.03204 0.03219 -1.21569 D5 -2.72815 -0.00014 0.00000 -0.00064 -0.00092 -2.72906 D6 1.82086 0.00003 0.00000 -0.00069 -0.00053 1.82032 D7 0.01330 -0.00001 0.00000 0.00184 0.00180 0.01509 D8 1.73130 0.00019 0.00000 0.02435 0.02444 1.75574 D9 -0.02403 -0.00005 0.00000 0.01433 0.01423 -0.00981 D10 2.94961 -0.00015 0.00000 0.01327 0.01318 2.96279 D11 -3.00389 0.00039 0.00000 0.02206 0.02202 -2.98188 D12 -0.03025 0.00028 0.00000 0.02100 0.02098 -0.00928 D13 -0.47800 0.00005 0.00000 -0.04853 -0.04845 -0.52645 D14 1.63688 0.00015 0.00000 -0.05381 -0.05371 1.58317 D15 -2.63143 0.00013 0.00000 -0.05290 -0.05270 -2.68414 D16 1.27235 0.00003 0.00000 -0.04652 -0.04649 1.22586 D17 -2.89595 0.00012 0.00000 -0.05181 -0.05175 -2.94771 D18 -0.88108 0.00010 0.00000 -0.05090 -0.05075 -0.93183 D19 3.04936 -0.00015 0.00000 -0.05112 -0.05124 2.99812 D20 -1.11894 -0.00006 0.00000 -0.05641 -0.05650 -1.17545 D21 0.89593 -0.00008 0.00000 -0.05550 -0.05550 0.84043 D22 1.71435 -0.00050 0.00000 -0.05662 -0.05675 1.65760 D23 -2.45396 -0.00041 0.00000 -0.06190 -0.06201 -2.51596 D24 -0.43909 -0.00042 0.00000 -0.06099 -0.06100 -0.50009 D25 -0.87772 -0.00037 0.00000 -0.04062 -0.04064 -0.91836 D26 1.07126 -0.00021 0.00000 -0.03950 -0.03955 1.03171 D27 -2.97831 -0.00009 0.00000 -0.04505 -0.04505 -3.02336 D28 -2.99937 -0.00076 0.00000 -0.03305 -0.03300 -3.03237 D29 -1.05039 -0.00060 0.00000 -0.03194 -0.03191 -1.08230 D30 1.18322 -0.00048 0.00000 -0.03749 -0.03741 1.14581 D31 1.24020 -0.00033 0.00000 -0.03637 -0.03637 1.20383 D32 -3.09401 -0.00017 0.00000 -0.03526 -0.03528 -3.12929 D33 -0.86040 -0.00006 0.00000 -0.04081 -0.04077 -0.90117 D34 0.19458 -0.00017 0.00000 -0.05354 -0.05359 0.14099 D35 -1.95444 -0.00038 0.00000 -0.03424 -0.03410 -1.98854 D36 2.27783 0.00001 0.00000 -0.03947 -0.03935 2.23848 D37 -0.11471 0.00008 0.00000 0.06692 0.06700 -0.04772 D38 1.96823 0.00025 0.00000 0.07145 0.07157 2.03980 D39 -2.28199 0.00065 0.00000 0.07015 0.07065 -2.21134 D40 -2.21824 0.00003 0.00000 0.07602 0.07599 -2.14225 D41 -0.13530 0.00020 0.00000 0.08055 0.08056 -0.05473 D42 1.89767 0.00060 0.00000 0.07925 0.07964 1.97731 D43 2.03825 -0.00004 0.00000 0.07281 0.07265 2.11090 D44 -2.16200 0.00013 0.00000 0.07733 0.07723 -2.08476 D45 -0.12903 0.00053 0.00000 0.07604 0.07631 -0.05272 D46 0.65110 -0.00026 0.00000 -0.05301 -0.05307 0.59803 D47 -1.11340 -0.00012 0.00000 -0.04881 -0.04889 -1.16229 D48 -2.88365 -0.00012 0.00000 -0.04903 -0.04892 -2.93257 D49 -1.52519 -0.00028 0.00000 -0.05745 -0.05727 -1.58246 D50 -1.44916 -0.00022 0.00000 -0.05713 -0.05716 -1.50632 D51 3.06952 -0.00008 0.00000 -0.05293 -0.05297 3.01655 D52 1.29927 -0.00009 0.00000 -0.05315 -0.05301 1.24627 D53 2.65773 -0.00025 0.00000 -0.06158 -0.06135 2.59638 D54 2.81162 -0.00003 0.00000 -0.05163 -0.05157 2.76005 D55 1.04712 0.00011 0.00000 -0.04743 -0.04739 0.99973 D56 -0.72313 0.00011 0.00000 -0.04765 -0.04742 -0.77055 D57 0.63533 -0.00005 0.00000 -0.05608 -0.05577 0.57956 D58 1.51863 -0.00040 0.00000 0.05020 0.05008 1.56870 D59 -0.67730 0.00031 0.00000 0.04876 0.04922 -0.62808 D60 -2.70614 0.00012 0.00000 0.05136 0.05167 -2.65448 D61 -0.60179 0.00012 0.00000 0.00852 0.00881 -0.59298 D62 2.70828 0.00027 0.00000 0.00981 0.01008 2.71836 D63 1.14962 -0.00035 0.00000 -0.00074 -0.00092 1.14869 D64 -1.82350 -0.00020 0.00000 0.00055 0.00035 -1.82315 D65 2.94967 -0.00006 0.00000 0.00214 0.00227 2.95194 D66 -0.02344 0.00009 0.00000 0.00343 0.00354 -0.01990 D67 1.16423 -0.00038 0.00000 0.01913 0.01888 1.18311 D68 -1.80888 -0.00023 0.00000 0.02042 0.02015 -1.78873 D69 1.15899 0.00048 0.00000 -0.02848 -0.02846 1.13053 D70 3.09558 0.00050 0.00000 -0.02161 -0.02160 3.07397 D71 -1.06219 0.00000 0.00000 -0.03579 -0.03563 -1.09782 D72 -0.94715 0.00054 0.00000 -0.02902 -0.02903 -0.97618 D73 0.98944 0.00056 0.00000 -0.02214 -0.02218 0.96726 D74 3.11486 0.00006 0.00000 -0.03633 -0.03620 3.07866 D75 -3.07589 0.00053 0.00000 -0.02485 -0.02495 -3.10084 D76 -1.13931 0.00055 0.00000 -0.01797 -0.01809 -1.15740 D77 0.98611 0.00005 0.00000 -0.03216 -0.03211 0.95400 D78 2.07143 -0.00021 0.00000 -0.03642 -0.03647 2.03496 D79 -0.34395 0.00042 0.00000 0.02519 0.02549 -0.31847 D80 -0.03196 0.00007 0.00000 -0.04344 -0.04329 -0.07526 D81 -2.44735 0.00070 0.00000 0.01817 0.01866 -2.42869 D82 -2.15672 -0.00002 0.00000 -0.03092 -0.03097 -2.18770 D83 1.71108 0.00061 0.00000 0.03068 0.03098 1.74206 D84 1.95642 0.00005 0.00000 -0.00265 -0.00288 1.95354 D85 -1.19842 0.00006 0.00000 -0.00187 -0.00209 -1.20051 D86 0.00942 -0.00015 0.00000 -0.01061 -0.01049 -0.00106 D87 3.13777 -0.00013 0.00000 -0.00983 -0.00970 3.12807 D88 -2.66965 0.00018 0.00000 -0.00908 -0.00912 -2.67878 D89 0.45870 0.00019 0.00000 -0.00831 -0.00834 0.45036 D90 -0.07195 -0.00019 0.00000 0.03982 0.03981 -0.03214 D91 -1.89922 -0.00012 0.00000 0.01845 0.01822 -1.88100 D92 1.70906 0.00014 0.00000 0.03857 0.03820 1.74726 D93 1.81163 0.00007 0.00000 0.03178 0.03194 1.84356 D94 -0.01564 0.00014 0.00000 0.01041 0.01035 -0.00529 D95 -2.69055 0.00040 0.00000 0.03052 0.03033 -2.66022 D96 -1.83233 -0.00041 0.00000 0.03475 0.03500 -1.79733 D97 2.62359 -0.00034 0.00000 0.01338 0.01341 2.63700 D98 -0.05132 -0.00007 0.00000 0.03349 0.03339 -0.01793 D99 -1.78718 -0.00022 0.00000 0.01367 0.01334 -1.77384 D100 1.91573 0.00020 0.00000 0.01188 0.01139 1.92713 D101 0.00128 0.00009 0.00000 0.00621 0.00607 0.00735 D102 -3.12985 0.00008 0.00000 0.00561 0.00547 -3.12438 D103 -0.01108 0.00000 0.00000 0.00034 0.00042 -0.01066 D104 3.13559 -0.00030 0.00000 -0.01111 -0.01093 3.12466 D105 -1.93559 -0.00038 0.00000 -0.00915 -0.00900 -1.94459 D106 0.01705 -0.00009 0.00000 -0.00703 -0.00703 0.01001 D107 2.71431 -0.00006 0.00000 -0.01879 -0.01848 2.69583 D108 1.19961 0.00000 0.00000 0.00528 0.00532 1.20493 D109 -3.13094 0.00029 0.00000 0.00739 0.00729 -3.12366 D110 -0.43368 0.00032 0.00000 -0.00437 -0.00415 -0.43783 D111 -1.94899 -0.00045 0.00000 0.00527 0.00572 -1.94327 D112 -1.34525 0.00043 0.00000 0.04993 0.04967 -1.29558 D113 1.72212 -0.00031 0.00000 0.02316 0.02338 1.74550 D114 2.32587 0.00057 0.00000 0.06782 0.06732 2.39319 D115 0.45913 0.00065 0.00000 -0.02774 -0.02848 0.43065 D116 -0.21715 0.00006 0.00000 -0.07675 -0.07676 -0.29391 Item Value Threshold Converged? Maximum Force 0.005581 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.119134 0.001800 NO RMS Displacement 0.030211 0.001200 NO Predicted change in Energy=-3.791089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378119 -0.658070 0.540192 2 6 0 1.374012 -1.363227 -0.131865 3 6 0 2.748334 -0.795913 -0.243292 4 6 0 2.779255 0.726604 -0.267018 5 6 0 1.424858 1.349005 -0.239224 6 6 0 0.400274 0.737612 0.480186 7 6 0 0.781824 -0.785751 -2.127619 8 6 0 -0.660351 -1.158781 -2.110113 9 8 0 -1.438855 0.014232 -2.161818 10 6 0 -0.562056 1.115682 -2.221245 11 6 0 0.841566 0.620243 -2.191656 12 1 0 -0.490464 -1.182101 0.967204 13 1 0 1.288473 -2.455773 -0.252002 14 1 0 3.340445 -1.162888 0.641249 15 1 0 3.258319 -1.202496 -1.157043 16 1 0 3.337734 1.097056 0.638160 17 1 0 3.351755 1.085161 -1.162891 18 1 0 1.376979 2.428062 -0.459122 19 1 0 -0.454208 1.323556 0.851387 20 1 0 1.527564 -1.482729 -2.518732 21 8 0 -1.274905 -2.212673 -2.073638 22 8 0 -1.083818 2.217027 -2.289766 23 1 0 1.651336 1.209682 -2.628411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393094 0.000000 3 C 2.500154 1.490981 0.000000 4 C 2.886930 2.521977 1.523016 0.000000 5 C 2.394055 2.714832 2.520373 1.490821 0.000000 6 C 1.397147 2.395057 2.896293 2.493589 1.393242 7 C 2.701203 2.160370 2.723593 3.120703 2.921766 8 C 2.890198 2.844976 3.903310 4.333885 3.759962 9 O 3.324792 3.732334 4.676498 4.678695 3.698492 10 C 3.414039 3.776090 4.304089 3.890340 2.816146 11 C 3.051534 2.908675 3.072033 2.733163 2.164097 12 H 1.100629 2.171873 3.479117 3.982151 3.395648 13 H 2.165191 1.102454 2.210521 3.514282 3.807243 14 H 3.006731 2.122428 1.125912 2.170267 3.279377 15 H 3.387116 2.151148 1.122646 2.177860 3.273244 16 H 3.442294 3.240701 2.169720 1.126269 2.119523 17 H 3.844718 3.311961 2.179041 1.122011 2.153069 18 H 3.394195 3.805388 3.510159 2.213197 1.102276 19 H 2.171739 3.395287 3.993338 3.473106 2.172779 20 H 3.370208 2.394784 2.672007 3.393832 3.636677 21 O 3.461413 3.392462 4.641533 5.323480 4.831081 22 O 4.290932 4.849297 5.286895 4.608276 3.354346 23 H 3.892251 3.595762 3.303726 2.661154 2.403938 6 7 8 9 10 6 C 0.000000 7 C 3.044152 0.000000 8 C 3.380958 1.489740 0.000000 9 O 3.299372 2.360626 1.408794 0.000000 10 C 2.892533 2.330285 2.279297 1.409078 0.000000 11 C 2.710582 1.408719 2.329664 2.359758 1.488789 12 H 2.171613 3.369531 3.082090 3.481585 3.930794 13 H 3.394511 2.561954 2.988758 4.145676 4.478579 14 H 3.504633 3.788853 4.855551 5.664318 5.349325 15 H 3.822690 2.692345 4.033141 4.955143 4.593664 16 H 2.963584 4.210366 5.350373 5.641648 4.835795 17 H 3.395841 3.321981 4.693559 5.009460 4.054499 18 H 2.166535 3.669699 4.443189 4.081014 2.930406 19 H 1.100572 3.853755 3.869751 3.429762 3.081543 20 H 3.897974 1.093104 2.249197 3.341844 3.347649 21 O 4.246460 2.503828 1.220531 2.234672 3.407035 22 O 3.473302 3.538868 3.407004 2.234889 1.220610 23 H 3.383989 2.233516 3.349947 3.346056 2.252494 11 12 13 14 15 11 C 0.000000 12 H 3.873131 0.000000 13 H 3.663858 2.504659 0.000000 14 H 4.177236 3.844800 2.584577 0.000000 15 H 3.198984 4.308853 2.504015 1.800602 0.000000 16 H 3.803428 4.467430 4.196958 2.259947 2.918390 17 H 2.752372 4.943727 4.198221 2.882494 2.289572 18 H 2.560576 4.307555 4.889026 4.238034 4.148191 19 H 3.381389 2.508595 4.305546 4.541580 4.919104 20 H 2.236082 4.039129 2.478314 3.657091 2.219963 21 O 3.538191 3.305169 3.154102 5.456567 4.733996 22 O 2.503287 4.744891 5.622748 6.291961 5.641839 23 H 1.092666 4.820413 4.383439 4.378681 3.250526 16 17 18 19 20 16 H 0.000000 17 H 1.801145 0.000000 18 H 2.611545 2.489661 0.000000 19 H 3.804680 4.312714 2.508110 0.000000 20 H 4.460714 3.429290 4.422551 4.812521 0.000000 21 O 6.291629 5.754229 5.583509 4.661998 2.929976 22 O 5.420075 4.714369 3.074299 3.325889 4.534306 23 H 3.677922 2.248261 2.503105 4.068817 2.697484 21 22 23 21 O 0.000000 22 O 4.439083 0.000000 23 H 4.536868 2.934365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853361 -0.730199 -1.423697 2 6 0 -1.313189 -1.365304 -0.272216 3 6 0 -2.396613 -0.745449 0.543257 4 6 0 -2.407451 0.776473 0.486567 5 6 0 -1.293011 1.349008 -0.321377 6 6 0 -0.837005 0.666654 -1.447244 7 6 0 0.283512 -0.708774 1.026519 8 6 0 1.475608 -1.132336 0.239863 9 8 0 2.154551 0.013894 -0.218278 10 6 0 1.457791 1.146880 0.246875 11 6 0 0.270773 0.699888 1.026412 12 1 0 -0.365789 -1.305139 -2.225634 13 1 0 -1.176841 -2.452705 -0.152327 14 1 0 -3.379221 -1.135742 0.156176 15 1 0 -2.317524 -1.087299 1.609662 16 1 0 -3.372534 1.119998 0.018499 17 1 0 -2.389429 1.199598 1.525580 18 1 0 -1.130339 2.435466 -0.231047 19 1 0 -0.329025 1.202907 -2.263117 20 1 0 -0.122956 -1.358642 1.805834 21 8 0 1.966493 -2.207538 -0.064551 22 8 0 1.931912 2.231391 -0.051347 23 1 0 -0.162311 1.338549 1.800020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578827 0.8582421 0.6510300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6346953350 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004849 -0.001571 0.003419 Ang= -0.70 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) = -0.514633105233E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052219 -0.000027507 0.000056754 2 6 0.000126102 0.000071094 -0.000003711 3 6 -0.000130513 -0.000015561 -0.000026753 4 6 -0.000372300 0.000001199 0.000085393 5 6 0.000255233 -0.000287429 0.000035667 6 6 0.000037528 0.000086112 -0.000155265 7 6 -0.000058373 0.000089366 0.000078075 8 6 0.000087008 -0.000016377 -0.000140745 9 8 -0.000025816 -0.000002004 0.000014443 10 6 0.000055513 -0.000024972 0.000053596 11 6 -0.000003981 -0.000200494 0.000119521 12 1 -0.000030422 -0.000016989 -0.000002642 13 1 -0.000037451 0.000031124 -0.000065248 14 1 -0.000080008 0.000071939 0.000081171 15 1 0.000077840 -0.000081030 0.000086152 16 1 0.000058871 0.000066777 -0.000072645 17 1 -0.000053214 -0.000071025 -0.000179402 18 1 0.000031768 -0.000020210 0.000025528 19 1 0.000005869 0.000018712 0.000055326 20 1 0.000046560 0.000129273 -0.000025265 21 8 0.000002187 -0.000005375 0.000048631 22 8 0.000007930 0.000004592 -0.000041760 23 1 -0.000052549 0.000198786 -0.000026822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372300 RMS 0.000097223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268974 RMS 0.000037672 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 24 25 26 29 30 31 37 38 39 40 42 43 44 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04301 0.00087 0.00282 0.00665 0.00786 Eigenvalues --- 0.00849 0.00943 0.01135 0.01459 0.01739 Eigenvalues --- 0.01860 0.01894 0.02105 0.02215 0.02455 Eigenvalues --- 0.02581 0.03034 0.03111 0.03277 0.03370 Eigenvalues --- 0.03485 0.03509 0.03707 0.03881 0.03947 Eigenvalues --- 0.04154 0.04461 0.05124 0.05751 0.06818 Eigenvalues --- 0.07203 0.07962 0.09614 0.09897 0.10075 Eigenvalues --- 0.11092 0.13816 0.13941 0.15752 0.21715 Eigenvalues --- 0.25842 0.26312 0.27069 0.28829 0.29569 Eigenvalues --- 0.31321 0.31962 0.32291 0.32955 0.33369 Eigenvalues --- 0.34326 0.35548 0.35805 0.36208 0.36599 Eigenvalues --- 0.37500 0.39409 0.42579 0.50424 0.52625 Eigenvalues --- 0.64124 1.16285 1.173771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 D5 1 0.48278 0.40835 0.20787 0.18514 -0.16302 A57 D96 D97 D1 D13 1 0.15435 0.15393 0.14910 -0.13348 0.12669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 -0.09067 0.00000 -0.04301 2 R2 -0.03034 0.07213 -0.00028 0.00087 3 R3 -0.00343 0.00253 -0.00001 0.00282 4 R4 0.02034 -0.01983 -0.00004 0.00665 5 R5 -0.35520 0.48278 0.00001 0.00786 6 R6 0.00769 -0.00813 -0.00001 0.00849 7 R7 -0.03960 0.18514 0.00004 0.00943 8 R8 -0.01184 0.00386 0.00004 0.01135 9 R9 -0.00325 0.00338 0.00000 0.01459 10 R10 -0.00167 -0.00191 -0.00004 0.01739 11 R11 0.00155 -0.02626 -0.00002 0.01860 12 R12 -0.00343 0.00493 0.00001 0.01894 13 R13 -0.00849 0.01137 -0.00002 0.02105 14 R14 0.05018 -0.09795 -0.00002 0.02215 15 R15 -0.36451 0.40835 0.00000 0.02455 16 R16 0.00778 -0.00826 0.00004 0.02581 17 R17 -0.03894 0.20787 0.00005 0.03034 18 R18 -0.00339 0.00511 -0.00001 0.03111 19 R19 0.01503 0.00403 -0.00001 0.03277 20 R20 0.09779 -0.08310 -0.00001 0.03370 21 R21 0.01281 -0.02537 0.00002 0.03485 22 R22 -0.01376 -0.00696 -0.00001 0.03509 23 R23 -0.00038 -0.00235 -0.00002 0.03707 24 R24 -0.01543 0.00269 -0.00003 0.03881 25 R25 0.01308 0.01433 0.00002 0.03947 26 R26 -0.00042 -0.00287 0.00001 0.04154 27 R27 0.01897 -0.04444 -0.00002 0.04461 28 R28 0.17807 0.11474 -0.00001 0.05124 29 A1 -0.01490 0.01604 0.00002 0.05751 30 A2 -0.00467 0.01686 -0.00004 0.06818 31 A3 0.02663 -0.03681 0.00003 0.07203 32 A4 -0.03636 0.02329 -0.00003 0.07962 33 A5 0.03010 -0.06410 0.00000 0.09614 34 A6 -0.01655 0.03479 -0.00001 0.09897 35 A7 0.04093 -0.09257 0.00001 0.10075 36 A8 0.06730 -0.05378 0.00000 0.11092 37 A9 -0.00564 0.00235 0.00001 0.13816 38 A10 0.05687 -0.03918 0.00000 0.13941 39 A11 0.05521 -0.03891 0.00001 0.15752 40 A12 0.05193 -0.02192 0.00003 0.21715 41 A13 -0.01296 0.02112 0.00012 0.25842 42 A14 0.00664 -0.01312 0.00010 0.26312 43 A15 -0.00458 -0.00207 -0.00013 0.27069 44 A16 0.00260 -0.02467 -0.00001 0.28829 45 A17 0.00348 0.01310 0.00006 0.29569 46 A18 0.00620 0.00367 -0.00006 0.31321 47 A19 -0.00764 0.01525 0.00012 0.31962 48 A20 0.00441 -0.01250 -0.00001 0.32291 49 A21 0.01269 0.00764 -0.00001 0.32955 50 A22 0.00546 -0.01521 0.00004 0.33369 51 A23 -0.01935 0.01590 -0.00013 0.34326 52 A24 0.00534 -0.01400 0.00001 0.35548 53 A25 -0.03028 0.02244 0.00002 0.35805 54 A26 0.06679 -0.03275 0.00002 0.36208 55 A27 -0.01085 0.00627 0.00008 0.36599 56 A28 0.05859 -0.00984 -0.00003 0.37500 57 A29 0.03210 -0.04182 0.00018 0.39409 58 A30 -0.01825 0.02094 -0.00015 0.42579 59 A31 0.04292 -0.07749 -0.00015 0.50424 60 A32 0.05328 -0.05212 -0.00009 0.52625 61 A33 0.04538 -0.03539 -0.00014 0.64124 62 A34 -0.01765 0.02584 0.00000 1.16285 63 A35 0.02769 -0.03975 0.00000 1.17377 64 A36 -0.00278 0.01257 0.000001000.00000 65 A37 -0.00823 -0.01975 0.000001000.00000 66 A38 0.00914 -0.00853 0.000001000.00000 67 A39 0.14544 -0.12534 0.000001000.00000 68 A40 -0.02635 0.02440 0.000001000.00000 69 A41 0.01440 0.02358 0.000001000.00000 70 A42 -0.06626 0.03365 0.000001000.00000 71 A43 0.02161 -0.00843 0.000001000.00000 72 A44 -0.01346 0.00613 0.000001000.00000 73 A45 -0.00824 0.00260 0.000001000.00000 74 A46 0.00528 -0.01345 0.000001000.00000 75 A47 0.01819 0.00236 0.000001000.00000 76 A48 -0.00638 -0.00192 0.000001000.00000 77 A49 -0.01189 -0.00052 0.000001000.00000 78 A50 0.00710 -0.01875 0.000001000.00000 79 A51 -0.01073 0.01287 0.000001000.00000 80 A52 0.14932 -0.07345 0.000001000.00000 81 A53 -0.01872 -0.00471 0.000001000.00000 82 A54 -0.06968 0.04919 0.000001000.00000 83 A55 0.01184 -0.00238 0.000001000.00000 84 A56 -0.02316 0.01456 0.000001000.00000 85 A57 -0.15512 0.15435 0.000001000.00000 86 A58 -0.15996 0.10856 0.000001000.00000 87 A59 -0.02149 -0.03766 0.000001000.00000 88 A60 -0.13096 0.05329 0.000001000.00000 89 D1 0.11576 -0.13348 0.000001000.00000 90 D2 0.02604 -0.03623 0.000001000.00000 91 D3 -0.05360 0.04054 0.000001000.00000 92 D4 0.03423 -0.02762 0.000001000.00000 93 D5 0.16520 -0.16302 0.000001000.00000 94 D6 0.07549 -0.06577 0.000001000.00000 95 D7 -0.00416 0.01100 0.000001000.00000 96 D8 0.08367 -0.05716 0.000001000.00000 97 D9 -0.00010 0.01136 0.000001000.00000 98 D10 0.04756 0.00386 0.000001000.00000 99 D11 -0.04622 0.03539 0.000001000.00000 100 D12 0.00145 0.02789 0.000001000.00000 101 D13 -0.11756 0.12669 0.000001000.00000 102 D14 -0.11782 0.09974 0.000001000.00000 103 D15 -0.10919 0.09575 0.000001000.00000 104 D16 -0.04843 0.02340 0.000001000.00000 105 D17 -0.04868 -0.00354 0.000001000.00000 106 D18 -0.04005 -0.00754 0.000001000.00000 107 D19 0.04769 -0.04792 0.000001000.00000 108 D20 0.04744 -0.07486 0.000001000.00000 109 D21 0.05607 -0.07886 0.000001000.00000 110 D22 -0.04292 -0.00163 0.000001000.00000 111 D23 -0.04317 -0.02857 0.000001000.00000 112 D24 -0.03454 -0.03257 0.000001000.00000 113 D25 0.02350 -0.00515 0.000001000.00000 114 D26 -0.00580 0.01071 0.000001000.00000 115 D27 -0.02049 -0.00181 0.000001000.00000 116 D28 0.04321 -0.00839 0.000001000.00000 117 D29 0.01391 0.00746 0.000001000.00000 118 D30 -0.00077 -0.00505 0.000001000.00000 119 D31 0.02598 0.00672 0.000001000.00000 120 D32 -0.00332 0.02258 0.000001000.00000 121 D33 -0.01801 0.01006 0.000001000.00000 122 D34 -0.02113 -0.00981 0.000001000.00000 123 D35 -0.02803 0.01499 0.000001000.00000 124 D36 0.00224 -0.00133 0.000001000.00000 125 D37 0.01069 -0.01084 0.000001000.00000 126 D38 0.01575 -0.02898 0.000001000.00000 127 D39 0.03192 -0.04875 0.000001000.00000 128 D40 0.00887 0.00944 0.000001000.00000 129 D41 0.01394 -0.00869 0.000001000.00000 130 D42 0.03011 -0.02847 0.000001000.00000 131 D43 -0.00206 0.01180 0.000001000.00000 132 D44 0.00301 -0.00633 0.000001000.00000 133 D45 0.01918 -0.02611 0.000001000.00000 134 D46 0.10291 -0.10484 0.000001000.00000 135 D47 0.03163 -0.04094 0.000001000.00000 136 D48 -0.06163 0.03404 0.000001000.00000 137 D49 0.02436 -0.01321 0.000001000.00000 138 D50 0.09835 -0.08813 0.000001000.00000 139 D51 0.02707 -0.02423 0.000001000.00000 140 D52 -0.06619 0.05075 0.000001000.00000 141 D53 0.01980 0.00350 0.000001000.00000 142 D54 0.09908 -0.07135 0.000001000.00000 143 D55 0.02779 -0.00745 0.000001000.00000 144 D56 -0.06547 0.06753 0.000001000.00000 145 D57 0.02052 0.02028 0.000001000.00000 146 D58 -0.00357 -0.00041 0.000001000.00000 147 D59 0.01097 -0.03682 0.000001000.00000 148 D60 0.01142 -0.01920 0.000001000.00000 149 D61 -0.11168 0.10703 0.000001000.00000 150 D62 -0.16262 0.11983 0.000001000.00000 151 D63 -0.02092 0.04860 0.000001000.00000 152 D64 -0.07186 0.06140 0.000001000.00000 153 D65 0.05741 -0.03371 0.000001000.00000 154 D66 0.00647 -0.02091 0.000001000.00000 155 D67 -0.02285 0.05540 0.000001000.00000 156 D68 -0.07379 0.06820 0.000001000.00000 157 D69 -0.02074 0.00925 0.000001000.00000 158 D70 -0.04345 0.00375 0.000001000.00000 159 D71 -0.00584 -0.01069 0.000001000.00000 160 D72 -0.00823 -0.00010 0.000001000.00000 161 D73 -0.03094 -0.00561 0.000001000.00000 162 D74 0.00667 -0.02005 0.000001000.00000 163 D75 -0.00914 0.00008 0.000001000.00000 164 D76 -0.03185 -0.00542 0.000001000.00000 165 D77 0.00575 -0.01986 0.000001000.00000 166 D78 0.02088 -0.01921 0.000001000.00000 167 D79 -0.00250 -0.00984 0.000001000.00000 168 D80 0.00610 -0.02045 0.000001000.00000 169 D81 -0.01729 -0.01108 0.000001000.00000 170 D82 -0.01359 -0.00270 0.000001000.00000 171 D83 -0.03698 0.00668 0.000001000.00000 172 D84 -0.00774 0.02795 0.000001000.00000 173 D85 -0.01727 0.05969 0.000001000.00000 174 D86 -0.00575 0.03729 0.000001000.00000 175 D87 -0.01528 0.06903 0.000001000.00000 176 D88 0.16278 -0.12659 0.000001000.00000 177 D89 0.15325 -0.09485 0.000001000.00000 178 D90 0.00457 -0.00326 0.000001000.00000 179 D91 0.02166 -0.00810 0.000001000.00000 180 D92 0.17486 -0.09221 0.000001000.00000 181 D93 -0.01202 -0.01879 0.000001000.00000 182 D94 0.00508 -0.02362 0.000001000.00000 183 D95 0.15828 -0.10774 0.000001000.00000 184 D96 -0.16466 0.15393 0.000001000.00000 185 D97 -0.14757 0.14910 0.000001000.00000 186 D98 0.00563 0.06498 0.000001000.00000 187 D99 -0.07785 0.09494 0.000001000.00000 188 D100 0.10767 -0.09935 0.000001000.00000 189 D101 0.00408 -0.03557 0.000001000.00000 190 D102 0.01172 -0.06075 0.000001000.00000 191 D103 -0.00106 0.02083 0.000001000.00000 192 D104 -0.01228 0.00919 0.000001000.00000 193 D105 -0.00058 0.01940 0.000001000.00000 194 D106 -0.00269 0.00270 0.000001000.00000 195 D107 -0.17291 0.09885 0.000001000.00000 196 D108 0.01353 0.03411 0.000001000.00000 197 D109 0.01142 0.01741 0.000001000.00000 198 D110 -0.15880 0.11356 0.000001000.00000 199 D111 -0.10606 0.06755 0.000001000.00000 200 D112 -0.16283 0.06598 0.000001000.00000 201 D113 0.07812 -0.02928 0.000001000.00000 202 D114 0.02135 -0.03086 0.000001000.00000 203 D115 0.00743 0.00741 0.000001000.00000 204 D116 0.12909 -0.06060 0.000001000.00000 RFO step: Lambda0=2.563156180D-10 Lambda=-8.14363795D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02036442 RMS(Int)= 0.00033342 Iteration 2 RMS(Cart)= 0.00037082 RMS(Int)= 0.00011313 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 -0.00006 0.00000 -0.00024 -0.00014 2.63242 R2 2.64023 -0.00001 0.00000 0.00025 0.00037 2.64060 R3 2.07989 0.00003 0.00000 0.00011 0.00011 2.08000 R4 2.81755 -0.00019 0.00000 -0.00200 -0.00197 2.81557 R5 4.08251 -0.00002 0.00000 0.00448 0.00439 4.08689 R6 2.08334 -0.00002 0.00000 -0.00021 -0.00021 2.08313 R7 4.52549 0.00001 0.00000 0.01123 0.01126 4.53674 R8 2.87808 -0.00007 0.00000 -0.00035 -0.00036 2.87773 R9 2.12767 0.00000 0.00000 0.00046 0.00046 2.12812 R10 2.12149 -0.00001 0.00000 -0.00035 -0.00035 2.12114 R11 2.81724 -0.00027 0.00000 -0.00231 -0.00249 2.81475 R12 2.12834 -0.00001 0.00000 -0.00013 -0.00013 2.12821 R13 2.12029 0.00008 0.00000 0.00144 0.00160 2.12189 R14 2.63285 -0.00010 0.00000 -0.00079 -0.00076 2.63208 R15 4.08955 -0.00002 0.00000 -0.00408 -0.00418 4.08537 R16 2.08300 -0.00003 0.00000 0.00024 0.00024 2.08324 R17 4.54278 0.00000 0.00000 -0.01118 -0.01126 4.53152 R18 2.07978 0.00002 0.00000 0.00020 0.00020 2.07998 R19 2.81520 -0.00007 0.00000 -0.00137 -0.00138 2.81382 R20 2.66209 -0.00015 0.00000 -0.00055 -0.00068 2.66141 R21 2.06567 -0.00002 0.00000 -0.00041 -0.00039 2.06528 R22 2.66223 0.00001 0.00000 0.00038 0.00039 2.66262 R23 2.30647 0.00000 0.00000 0.00006 0.00006 2.30653 R24 2.66277 0.00001 0.00000 -0.00028 -0.00026 2.66251 R25 2.81340 -0.00006 0.00000 0.00061 0.00061 2.81401 R26 2.30662 0.00000 0.00000 -0.00009 -0.00009 2.30653 R27 2.06484 0.00001 0.00000 0.00085 0.00086 2.06570 R28 4.24860 -0.00010 0.00000 -0.02677 -0.02658 4.22202 A1 2.06416 -0.00006 0.00000 -0.00129 -0.00139 2.06278 A2 2.10636 0.00003 0.00000 0.00099 0.00104 2.10739 A3 2.09994 0.00003 0.00000 0.00043 0.00047 2.10042 A4 2.09717 0.00000 0.00000 -0.00349 -0.00350 2.09366 A5 1.68545 0.00001 0.00000 0.00259 0.00269 1.68813 A6 2.09293 0.00000 0.00000 0.00069 0.00068 2.09361 A7 2.15546 0.00001 0.00000 0.00301 0.00292 2.15838 A8 1.65281 0.00000 0.00000 0.00221 0.00200 1.65481 A9 2.02690 0.00000 0.00000 0.00223 0.00229 2.02918 A10 1.45594 -0.00001 0.00000 -0.00765 -0.00774 1.44820 A11 1.71425 -0.00001 0.00000 -0.00345 -0.00343 1.71083 A12 1.41710 0.00000 0.00000 0.00713 0.00721 1.42431 A13 1.98259 0.00001 0.00000 -0.00027 -0.00064 1.98195 A14 1.87760 -0.00001 0.00000 -0.00185 -0.00167 1.87593 A15 1.91958 0.00000 0.00000 0.00154 0.00158 1.92116 A16 1.90434 0.00000 0.00000 -0.00105 -0.00097 1.90337 A17 1.91787 0.00000 0.00000 0.00136 0.00150 1.91937 A18 1.85719 0.00000 0.00000 0.00020 0.00014 1.85733 A19 1.98081 0.00002 0.00000 0.00153 0.00129 1.98209 A20 1.90325 0.00001 0.00000 0.00012 0.00015 1.90339 A21 1.92012 -0.00002 0.00000 -0.00151 -0.00122 1.91890 A22 1.87359 -0.00001 0.00000 0.00115 0.00128 1.87487 A23 1.92306 0.00002 0.00000 -0.00054 -0.00074 1.92232 A24 1.85833 -0.00001 0.00000 -0.00082 -0.00081 1.85752 A25 2.08808 0.00001 0.00000 0.00459 0.00464 2.09272 A26 1.65836 0.00002 0.00000 -0.00187 -0.00212 1.65624 A27 2.03134 0.00001 0.00000 -0.00162 -0.00163 2.02971 A28 1.44213 0.00003 0.00000 0.00745 0.00728 1.44940 A29 1.69095 0.00000 0.00000 -0.00198 -0.00188 1.68907 A30 2.09515 -0.00002 0.00000 -0.00181 -0.00182 2.09333 A31 2.16161 0.00000 0.00000 -0.00153 -0.00162 2.15999 A32 1.70921 -0.00001 0.00000 0.00098 0.00104 1.71025 A33 1.43292 -0.00002 0.00000 -0.00954 -0.00943 1.42349 A34 2.06259 0.00001 0.00000 0.00076 0.00060 2.06318 A35 2.10023 0.00000 0.00000 -0.00005 0.00003 2.10026 A36 2.10771 -0.00001 0.00000 -0.00033 -0.00025 2.10746 A37 1.75949 -0.00002 0.00000 -0.01267 -0.01253 1.74696 A38 1.87251 0.00001 0.00000 0.00519 0.00494 1.87745 A39 1.54389 0.00002 0.00000 0.00398 0.00404 1.54792 A40 1.86660 0.00003 0.00000 0.00084 0.00089 1.86748 A41 2.10016 0.00000 0.00000 0.00335 0.00331 2.10348 A42 2.20332 -0.00003 0.00000 -0.00299 -0.00296 2.20036 A43 1.90290 0.00000 0.00000 -0.00005 -0.00009 1.90282 A44 2.35181 0.00000 0.00000 0.00031 0.00032 2.35214 A45 2.02841 0.00001 0.00000 -0.00021 -0.00020 2.02821 A46 1.88446 -0.00004 0.00000 -0.00028 -0.00028 1.88418 A47 1.90254 0.00000 0.00000 0.00020 0.00018 1.90272 A48 2.02827 0.00001 0.00000 0.00018 0.00019 2.02846 A49 2.35235 -0.00001 0.00000 -0.00040 -0.00040 2.35196 A50 1.88233 -0.00001 0.00000 -0.00471 -0.00489 1.87744 A51 1.73147 0.00002 0.00000 0.01530 0.01543 1.74689 A52 1.55001 0.00001 0.00000 -0.00426 -0.00425 1.54575 A53 1.86822 0.00002 0.00000 -0.00068 -0.00067 1.86755 A54 2.19939 0.00000 0.00000 0.00315 0.00312 2.20251 A55 2.10742 -0.00003 0.00000 -0.00507 -0.00501 2.10241 A56 1.72365 0.00000 0.00000 0.01809 0.01768 1.74132 A57 1.12389 -0.00001 0.00000 -0.00266 -0.00272 1.12117 A58 1.11985 -0.00001 0.00000 0.00284 0.00282 1.12267 A59 0.96017 -0.00003 0.00000 0.00384 0.00377 0.96394 A60 1.84427 -0.00004 0.00000 -0.01697 -0.01763 1.82665 D1 0.58270 0.00000 0.00000 0.00388 0.00380 0.58650 D2 -1.15110 -0.00001 0.00000 0.00045 0.00057 -1.15053 D3 -2.95633 -0.00001 0.00000 0.00275 0.00278 -2.95355 D4 -1.21569 0.00000 0.00000 0.01528 0.01539 -1.20029 D5 -2.72906 0.00000 0.00000 0.00478 0.00465 -2.72441 D6 1.82032 0.00000 0.00000 0.00135 0.00142 1.82175 D7 0.01509 0.00000 0.00000 0.00365 0.00363 0.01873 D8 1.75574 0.00001 0.00000 0.01617 0.01625 1.77198 D9 -0.00981 0.00002 0.00000 0.01066 0.01064 0.00084 D10 2.96279 0.00003 0.00000 0.01314 0.01310 2.97589 D11 -2.98188 0.00001 0.00000 0.00971 0.00973 -2.97214 D12 -0.00928 0.00003 0.00000 0.01219 0.01219 0.00291 D13 -0.52645 -0.00005 0.00000 -0.03349 -0.03344 -0.55989 D14 1.58317 -0.00005 0.00000 -0.03627 -0.03622 1.54695 D15 -2.68414 -0.00006 0.00000 -0.03625 -0.03615 -2.72029 D16 1.22586 -0.00003 0.00000 -0.02978 -0.02975 1.19610 D17 -2.94771 -0.00004 0.00000 -0.03257 -0.03254 -2.98024 D18 -0.93183 -0.00004 0.00000 -0.03255 -0.03247 -0.96430 D19 2.99812 -0.00004 0.00000 -0.03212 -0.03216 2.96596 D20 -1.17545 -0.00005 0.00000 -0.03490 -0.03495 -1.21039 D21 0.84043 -0.00005 0.00000 -0.03489 -0.03488 0.80555 D22 1.65760 -0.00004 0.00000 -0.03566 -0.03572 1.62189 D23 -2.51596 -0.00005 0.00000 -0.03844 -0.03850 -2.55446 D24 -0.50009 -0.00005 0.00000 -0.03842 -0.03843 -0.53852 D25 -0.91836 -0.00003 0.00000 -0.02394 -0.02396 -0.94232 D26 1.03171 0.00000 0.00000 -0.02651 -0.02654 1.00517 D27 -3.02336 -0.00003 0.00000 -0.02715 -0.02714 -3.05050 D28 -3.03237 -0.00003 0.00000 -0.02122 -0.02121 -3.05357 D29 -1.08230 0.00000 0.00000 -0.02379 -0.02378 -1.10609 D30 1.14581 -0.00003 0.00000 -0.02443 -0.02438 1.12143 D31 1.20383 -0.00002 0.00000 -0.02338 -0.02338 1.18045 D32 -3.12929 0.00000 0.00000 -0.02595 -0.02596 3.12794 D33 -0.90117 -0.00002 0.00000 -0.02659 -0.02656 -0.92773 D34 0.14099 -0.00003 0.00000 -0.03220 -0.03223 0.10876 D35 -1.98854 -0.00003 0.00000 -0.02333 -0.02324 -2.01178 D36 2.23848 -0.00002 0.00000 -0.02593 -0.02586 2.21262 D37 -0.04772 0.00004 0.00000 0.04466 0.04469 -0.00303 D38 2.03980 0.00003 0.00000 0.04718 0.04724 2.08704 D39 -2.21134 0.00001 0.00000 0.04541 0.04566 -2.16569 D40 -2.14225 0.00005 0.00000 0.04793 0.04791 -2.09435 D41 -0.05473 0.00004 0.00000 0.05045 0.05046 -0.00428 D42 1.97731 0.00002 0.00000 0.04868 0.04887 2.02618 D43 2.11090 0.00004 0.00000 0.04752 0.04745 2.15835 D44 -2.08476 0.00004 0.00000 0.05004 0.05000 -2.03476 D45 -0.05272 0.00002 0.00000 0.04827 0.04841 -0.00431 D46 0.59803 -0.00001 0.00000 -0.03296 -0.03301 0.56502 D47 -1.16229 -0.00002 0.00000 -0.03044 -0.03046 -1.19275 D48 -2.93257 -0.00003 0.00000 -0.03026 -0.03022 -2.96279 D49 -1.58246 -0.00003 0.00000 -0.03676 -0.03669 -1.61915 D50 -1.50632 -0.00002 0.00000 -0.03484 -0.03488 -1.54120 D51 3.01655 -0.00003 0.00000 -0.03232 -0.03233 2.98422 D52 1.24627 -0.00004 0.00000 -0.03215 -0.03209 1.21418 D53 2.59638 -0.00004 0.00000 -0.03865 -0.03856 2.55782 D54 2.76005 -0.00001 0.00000 -0.03423 -0.03424 2.72582 D55 0.99973 -0.00002 0.00000 -0.03171 -0.03169 0.96804 D56 -0.77055 -0.00002 0.00000 -0.03154 -0.03145 -0.80200 D57 0.57956 -0.00003 0.00000 -0.03804 -0.03792 0.54164 D58 1.56870 0.00004 0.00000 0.03719 0.03713 1.60584 D59 -0.62808 0.00001 0.00000 0.03669 0.03688 -0.59119 D60 -2.65448 0.00003 0.00000 0.03606 0.03620 -2.61827 D61 -0.59298 -0.00002 0.00000 0.00351 0.00362 -0.58936 D62 2.71836 -0.00003 0.00000 0.00099 0.00112 2.71949 D63 1.14869 0.00001 0.00000 0.00115 0.00102 1.14972 D64 -1.82315 -0.00001 0.00000 -0.00137 -0.00147 -1.82462 D65 2.95194 0.00000 0.00000 0.00060 0.00062 2.95256 D66 -0.01990 -0.00002 0.00000 -0.00192 -0.00188 -0.02178 D67 1.18311 0.00003 0.00000 0.01656 0.01643 1.19954 D68 -1.78873 0.00002 0.00000 0.01404 0.01393 -1.77480 D69 1.13053 -0.00004 0.00000 -0.02343 -0.02339 1.10713 D70 3.07397 -0.00001 0.00000 -0.01932 -0.01931 3.05466 D71 -1.09782 -0.00004 0.00000 -0.02411 -0.02404 -1.12185 D72 -0.97618 -0.00005 0.00000 -0.02742 -0.02741 -1.00359 D73 0.96726 -0.00002 0.00000 -0.02331 -0.02333 0.94393 D74 3.07866 -0.00005 0.00000 -0.02809 -0.02805 3.05060 D75 -3.10084 -0.00003 0.00000 -0.02530 -0.02532 -3.12616 D76 -1.15740 0.00000 0.00000 -0.02119 -0.02123 -1.17863 D77 0.95400 -0.00003 0.00000 -0.02597 -0.02596 0.92804 D78 2.03496 -0.00003 0.00000 -0.02304 -0.02305 2.01192 D79 -0.31847 -0.00001 0.00000 0.01768 0.01783 -0.30064 D80 -0.07526 -0.00006 0.00000 -0.03355 -0.03349 -0.10874 D81 -2.42869 -0.00004 0.00000 0.00717 0.00739 -2.42130 D82 -2.18770 -0.00003 0.00000 -0.02429 -0.02434 -2.21204 D83 1.74206 0.00000 0.00000 0.01643 0.01653 1.75859 D84 1.95354 0.00000 0.00000 -0.00228 -0.00241 1.95113 D85 -1.20051 0.00002 0.00000 0.00279 0.00268 -1.19783 D86 -0.00106 -0.00002 0.00000 -0.00310 -0.00305 -0.00411 D87 3.12807 0.00001 0.00000 0.00197 0.00204 3.13012 D88 -2.67878 0.00001 0.00000 -0.00440 -0.00443 -2.68321 D89 0.45036 0.00004 0.00000 0.00068 0.00066 0.45102 D90 -0.03214 0.00004 0.00000 0.03139 0.03136 -0.00078 D91 -1.88100 0.00002 0.00000 0.01635 0.01626 -1.86474 D92 1.74726 0.00004 0.00000 0.02344 0.02324 1.77050 D93 1.84356 0.00004 0.00000 0.01963 0.01966 1.86323 D94 -0.00529 0.00001 0.00000 0.00459 0.00456 -0.00073 D95 -2.66022 0.00003 0.00000 0.01168 0.01155 -2.64868 D96 -1.79733 0.00002 0.00000 0.02331 0.02340 -1.77394 D97 2.63700 0.00000 0.00000 0.00827 0.00830 2.64529 D98 -0.01793 0.00002 0.00000 0.01536 0.01528 -0.00265 D99 -1.77384 0.00001 0.00000 0.01206 0.01187 -1.76197 D100 1.92713 0.00002 0.00000 0.00890 0.00862 1.93575 D101 0.00735 0.00001 0.00000 0.00017 0.00011 0.00746 D102 -3.12438 -0.00001 0.00000 -0.00385 -0.00392 -3.12830 D103 -0.01066 -0.00001 0.00000 0.00270 0.00274 -0.00791 D104 3.12466 -0.00002 0.00000 0.00003 0.00011 3.12477 D105 -1.94459 0.00000 0.00000 -0.00539 -0.00529 -1.94988 D106 0.01001 0.00000 0.00000 -0.00466 -0.00467 0.00534 D107 2.69583 -0.00001 0.00000 -0.00863 -0.00853 2.68730 D108 1.20493 0.00002 0.00000 -0.00203 -0.00196 1.20296 D109 -3.12366 0.00002 0.00000 -0.00129 -0.00134 -3.12500 D110 -0.43783 0.00001 0.00000 -0.00526 -0.00521 -0.44304 D111 -1.94327 0.00001 0.00000 0.00842 0.00866 -1.93460 D112 -1.29558 0.00000 0.00000 0.03749 0.03740 -1.25818 D113 1.74550 0.00002 0.00000 0.01487 0.01500 1.76050 D114 2.39319 0.00002 0.00000 0.04394 0.04374 2.43693 D115 0.43065 -0.00005 0.00000 -0.02360 -0.02384 0.40681 D116 -0.29391 -0.00005 0.00000 -0.05645 -0.05641 -0.35032 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.074254 0.001800 NO RMS Displacement 0.020352 0.001200 NO Predicted change in Energy=-4.422612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371023 -0.651344 0.537513 2 6 0 1.363672 -1.362490 -0.132874 3 6 0 2.742771 -0.806438 -0.226722 4 6 0 2.783112 0.714817 -0.282905 5 6 0 1.435833 1.348351 -0.237152 6 6 0 0.408660 0.744474 0.484130 7 6 0 0.792648 -0.770076 -2.132926 8 6 0 -0.642626 -1.166345 -2.122695 9 8 0 -1.439921 -0.005379 -2.164651 10 6 0 -0.580614 1.110212 -2.211078 11 6 0 0.831010 0.636725 -2.186901 12 1 0 -0.505013 -1.168322 0.957995 13 1 0 1.267582 -2.453011 -0.262082 14 1 0 3.310985 -1.156042 0.680543 15 1 0 3.272024 -1.237167 -1.117948 16 1 0 3.367003 1.100014 0.599720 17 1 0 3.336849 1.049661 -1.200543 18 1 0 1.397050 2.429362 -0.449769 19 1 0 -0.436331 1.338336 0.864670 20 1 0 1.553394 -1.450049 -2.524503 21 8 0 -1.240472 -2.230077 -2.093822 22 8 0 -1.119352 2.203867 -2.269828 23 1 0 1.626905 1.244439 -2.625247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393018 0.000000 3 C 2.496656 1.489937 0.000000 4 C 2.890961 2.520422 1.522827 0.000000 5 C 2.394306 2.713805 2.520180 1.489503 0.000000 6 C 1.397345 2.394168 2.891144 2.495445 1.392839 7 C 2.706124 2.162691 2.727254 3.096682 2.914684 8 C 2.892995 2.832507 3.896814 4.319639 3.768151 9 O 3.316396 3.718871 4.678907 4.679066 3.717230 10 C 3.400506 3.770071 4.319271 3.897286 2.831811 11 C 3.048465 2.915410 3.095133 2.728003 2.161884 12 H 1.100687 2.172483 3.476006 3.987207 3.395424 13 H 2.165450 1.102346 2.211026 3.511753 3.805166 14 H 2.986394 2.120447 1.126153 2.169561 3.260420 15 H 3.391097 2.151252 1.122461 2.178663 3.291245 16 H 3.470882 3.257906 2.169616 1.126202 2.119302 17 H 3.835410 3.294209 2.178614 1.122855 2.152022 18 H 3.393848 3.805217 3.511569 2.211035 1.102405 19 H 2.172022 3.395522 3.987215 3.474266 2.172352 20 H 3.378146 2.400740 2.666205 3.350167 3.616191 21 O 3.466012 3.373365 4.623746 5.304814 4.838902 22 O 4.272541 4.842611 5.305866 4.625404 3.375301 23 H 3.895417 3.616254 3.347263 2.665310 2.397979 6 7 8 9 10 6 C 0.000000 7 C 3.047998 0.000000 8 C 3.398819 1.489008 0.000000 9 O 3.315957 2.360112 1.409000 0.000000 10 C 2.894230 2.329687 2.279116 1.408939 0.000000 11 C 2.706361 1.408359 2.329547 2.360067 1.489112 12 H 2.172127 3.375843 3.083763 3.460839 3.903903 13 H 3.393891 2.560838 2.960792 4.115974 4.462172 14 H 3.474771 3.795603 4.846575 5.655993 5.351814 15 H 3.833068 2.719496 4.042155 4.981497 4.641976 16 H 2.981873 4.194270 5.350239 5.654216 4.846067 17 H 3.391983 3.264006 4.647286 4.985994 4.046153 18 H 2.165163 3.665341 4.459604 4.113051 2.958634 19 H 1.100678 3.865408 3.903888 3.462593 3.087569 20 H 3.895924 1.092900 2.250431 3.343127 3.347710 21 O 4.267719 2.503339 1.220565 2.234743 3.406860 22 O 3.471157 3.538195 3.406941 2.234859 1.220562 23 H 3.376730 2.235316 3.348912 3.343593 2.250043 11 12 13 14 15 11 C 0.000000 12 H 3.864392 0.000000 13 H 3.666333 2.506213 0.000000 14 H 4.193629 3.826091 2.597339 0.000000 15 H 3.257711 4.310486 2.495711 1.800741 0.000000 16 H 3.796202 4.501802 4.215954 2.258199 2.902037 17 H 2.724453 4.933421 4.175079 2.899013 2.289236 18 H 2.559604 4.306156 4.887695 4.218516 4.171981 19 H 3.377943 2.509335 4.306647 4.505353 4.931114 20 H 2.233930 4.055145 2.491219 3.667136 2.231010 21 O 3.538114 3.313881 3.113729 5.437501 4.722375 22 O 2.503343 4.708281 5.604910 6.294566 5.696642 23 H 1.093121 4.817272 4.402817 4.418900 3.337174 16 17 18 19 20 16 H 0.000000 17 H 1.801219 0.000000 18 H 2.597943 2.496008 0.000000 19 H 3.819993 4.311070 2.505868 0.000000 20 H 4.421852 3.343969 4.402135 4.818775 0.000000 21 O 6.290747 5.701446 5.600875 4.704560 2.932510 22 O 5.438766 4.725811 3.113799 3.322761 4.534262 23 H 3.667316 2.234194 2.487886 4.055278 2.697372 21 22 23 21 O 0.000000 22 O 4.439088 0.000000 23 H 4.536135 2.930658 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847831 -0.700465 -1.435044 2 6 0 -1.305584 -1.356803 -0.294790 3 6 0 -2.401645 -0.758927 0.518296 4 6 0 -2.401194 0.763895 0.514409 5 6 0 -1.302707 1.356998 -0.298102 6 6 0 -0.846921 0.696879 -1.436742 7 6 0 0.277348 -0.703434 1.026068 8 6 0 1.466767 -1.140044 0.243892 9 8 0 2.156552 -0.001227 -0.217165 10 6 0 1.468455 1.139072 0.242564 11 6 0 0.278002 0.704924 1.024736 12 1 0 -0.351462 -1.257844 -2.244031 13 1 0 -1.156220 -2.443754 -0.188042 14 1 0 -3.377465 -1.127386 0.093759 15 1 0 -2.350629 -1.139634 1.572990 16 1 0 -3.375004 1.130790 0.083812 17 1 0 -2.354464 1.149593 1.567907 18 1 0 -1.150691 2.443934 -0.194384 19 1 0 -0.352146 1.251487 -2.248592 20 1 0 -0.141301 -1.345996 1.804705 21 8 0 1.946826 -2.220500 -0.059318 22 8 0 1.951968 2.218585 -0.058496 23 1 0 -0.141536 1.351372 1.799982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580441 0.8578445 0.6508070 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6141208130 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003931 -0.000246 0.001721 Ang= -0.49 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) = -0.515015890322E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010722 0.000159365 0.000054537 2 6 -0.000440875 -0.000270624 -0.000126834 3 6 0.000411130 -0.000017081 0.000012663 4 6 0.000851656 -0.000093040 -0.000218213 5 6 -0.000505146 0.000542554 -0.000146125 6 6 -0.000342779 -0.000227767 0.000346117 7 6 0.000201021 -0.000048741 -0.000184614 8 6 -0.000174412 -0.000084092 0.000236728 9 8 0.000009979 0.000002415 0.000033524 10 6 -0.000108943 0.000042032 -0.000064548 11 6 0.000172085 0.000317326 -0.000002186 12 1 0.000053878 0.000032664 -0.000008552 13 1 0.000001359 -0.000044312 -0.000002768 14 1 -0.000009893 -0.000028642 0.000012574 15 1 0.000020545 0.000034543 -0.000016862 16 1 0.000063439 0.000014201 -0.000020114 17 1 -0.000165086 -0.000070476 0.000186119 18 1 0.000044401 0.000038703 0.000016577 19 1 -0.000026024 -0.000036047 -0.000118686 20 1 0.000021728 -0.000112803 0.000099512 21 8 -0.000008812 -0.000034561 -0.000121668 22 8 -0.000017104 0.000020038 0.000031418 23 1 -0.000041425 -0.000135655 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851656 RMS 0.000194278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641074 RMS 0.000077921 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 24 25 26 30 31 36 37 38 39 40 41 42 43 47 48 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04334 0.00088 0.00243 0.00712 0.00783 Eigenvalues --- 0.00845 0.00999 0.01183 0.01463 0.01728 Eigenvalues --- 0.01864 0.01913 0.02095 0.02253 0.02456 Eigenvalues --- 0.02581 0.03064 0.03103 0.03268 0.03371 Eigenvalues --- 0.03487 0.03513 0.03708 0.03874 0.03953 Eigenvalues --- 0.04149 0.04454 0.05120 0.05737 0.06806 Eigenvalues --- 0.07179 0.07962 0.09623 0.09908 0.10078 Eigenvalues --- 0.11101 0.13829 0.13947 0.15753 0.21769 Eigenvalues --- 0.25904 0.26359 0.27142 0.28838 0.29587 Eigenvalues --- 0.31343 0.31997 0.32291 0.32961 0.33373 Eigenvalues --- 0.34341 0.35552 0.35811 0.36214 0.36603 Eigenvalues --- 0.37507 0.39429 0.42686 0.50569 0.52632 Eigenvalues --- 0.64156 1.16285 1.173811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 D5 1 0.48235 0.40762 0.21416 0.17582 -0.16235 A57 D97 D96 D88 D1 1 0.15808 0.15248 0.15211 -0.13831 -0.13358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 -0.09177 -0.00010 -0.04334 2 R2 -0.03039 0.07205 -0.00001 0.00088 3 R3 -0.00345 0.00258 0.00000 0.00243 4 R4 0.01943 -0.01978 -0.00003 0.00712 5 R5 -0.35658 0.48235 0.00005 0.00783 6 R6 0.00772 -0.00835 -0.00003 0.00845 7 R7 -0.04207 0.17582 -0.00010 0.00999 8 R8 -0.01203 0.00311 0.00009 0.01183 9 R9 -0.00336 0.00341 0.00004 0.01463 10 R10 -0.00158 -0.00188 0.00002 0.01728 11 R11 0.00298 -0.02669 0.00003 0.01864 12 R12 -0.00339 0.00469 -0.00007 0.01913 13 R13 -0.01052 0.01292 0.00000 0.02095 14 R14 0.05020 -0.09858 0.00006 0.02253 15 R15 -0.36213 0.40762 0.00002 0.02456 16 R16 0.00770 -0.00832 -0.00004 0.02581 17 R17 -0.03523 0.21416 -0.00010 0.03064 18 R18 -0.00343 0.00530 0.00001 0.03103 19 R19 0.01512 0.00459 -0.00001 0.03268 20 R20 0.09802 -0.08440 -0.00001 0.03371 21 R21 0.01311 -0.02653 -0.00001 0.03487 22 R22 -0.01407 -0.00669 0.00000 0.03513 23 R23 -0.00040 -0.00233 0.00000 0.03708 24 R24 -0.01524 0.00250 0.00002 0.03874 25 R25 0.01317 0.01383 -0.00003 0.03953 26 R26 -0.00039 -0.00278 -0.00005 0.04149 27 R27 0.01919 -0.04459 -0.00001 0.04454 28 R28 0.18534 0.08532 0.00001 0.05120 29 A1 -0.01445 0.01537 -0.00006 0.05737 30 A2 -0.00492 0.01727 0.00010 0.06806 31 A3 0.02636 -0.03642 0.00004 0.07179 32 A4 -0.03574 0.02352 0.00005 0.07962 33 A5 0.02992 -0.06353 0.00001 0.09623 34 A6 -0.01702 0.03679 0.00004 0.09908 35 A7 0.04013 -0.09150 -0.00001 0.10078 36 A8 0.06639 -0.05356 -0.00002 0.11101 37 A9 -0.00579 -0.00028 -0.00004 0.13829 38 A10 0.05894 -0.03556 0.00001 0.13947 39 A11 0.05576 -0.03818 -0.00002 0.15753 40 A12 0.04989 -0.02636 -0.00016 0.21769 41 A13 -0.01384 0.02336 -0.00028 0.25904 42 A14 0.00722 -0.01451 -0.00022 0.26359 43 A15 -0.00449 -0.00230 0.00035 0.27142 44 A16 0.00329 -0.02472 0.00001 0.28838 45 A17 0.00331 0.01151 -0.00014 0.29587 46 A18 0.00596 0.00453 0.00016 0.31343 47 A19 -0.00667 0.01367 -0.00027 0.31997 48 A20 0.00399 -0.01183 0.00003 0.32291 49 A21 0.01176 0.00780 0.00001 0.32961 50 A22 0.00458 -0.01333 -0.00004 0.33373 51 A23 -0.01873 0.01513 0.00024 0.34341 52 A24 0.00597 -0.01420 -0.00002 0.35552 53 A25 -0.03170 0.02266 -0.00009 0.35811 54 A26 0.06748 -0.03820 -0.00004 0.36214 55 A27 -0.01012 0.00632 -0.00012 0.36603 56 A28 0.05684 -0.01738 0.00006 0.37507 57 A29 0.03199 -0.03980 -0.00030 0.39429 58 A30 -0.01717 0.02088 0.00045 0.42686 59 A31 0.04324 -0.07636 0.00049 0.50569 60 A32 0.05296 -0.05047 0.00022 0.52632 61 A33 0.04739 -0.03063 0.00031 0.64156 62 A34 -0.01765 0.02689 -0.00001 1.16285 63 A35 0.02754 -0.04044 0.00007 1.17381 64 A36 -0.00286 0.01167 0.000001000.00000 65 A37 -0.00615 -0.01977 0.000001000.00000 66 A38 0.00812 -0.01088 0.000001000.00000 67 A39 0.14502 -0.13019 0.000001000.00000 68 A40 -0.02586 0.02335 0.000001000.00000 69 A41 0.01434 0.02038 0.000001000.00000 70 A42 -0.06638 0.04117 0.000001000.00000 71 A43 0.02133 -0.00768 0.000001000.00000 72 A44 -0.01342 0.00518 0.000001000.00000 73 A45 -0.00797 0.00263 0.000001000.00000 74 A46 0.00535 -0.01422 0.000001000.00000 75 A47 0.01849 0.00225 0.000001000.00000 76 A48 -0.00666 -0.00161 0.000001000.00000 77 A49 -0.01194 -0.00072 0.000001000.00000 78 A50 0.00804 -0.01586 0.000001000.00000 79 A51 -0.01406 0.00684 0.000001000.00000 80 A52 0.14975 -0.06948 0.000001000.00000 81 A53 -0.01933 -0.00353 0.000001000.00000 82 A54 -0.06885 0.04584 0.000001000.00000 83 A55 0.01146 -0.00031 0.000001000.00000 84 A56 -0.02725 0.02144 0.000001000.00000 85 A57 -0.15470 0.15808 0.000001000.00000 86 A58 -0.16041 0.10562 0.000001000.00000 87 A59 -0.02263 -0.03591 0.000001000.00000 88 A60 -0.12238 0.05326 0.000001000.00000 89 D1 0.11425 -0.13358 0.000001000.00000 90 D2 0.02594 -0.03738 0.000001000.00000 91 D3 -0.05417 0.03769 0.000001000.00000 92 D4 0.03054 -0.03512 0.000001000.00000 93 D5 0.16337 -0.16235 0.000001000.00000 94 D6 0.07506 -0.06615 0.000001000.00000 95 D7 -0.00505 0.00892 0.000001000.00000 96 D8 0.07966 -0.06389 0.000001000.00000 97 D9 -0.00259 0.01178 0.000001000.00000 98 D10 0.04426 0.00041 0.000001000.00000 99 D11 -0.04838 0.03505 0.000001000.00000 100 D12 -0.00153 0.02368 0.000001000.00000 101 D13 -0.10872 0.12457 0.000001000.00000 102 D14 -0.10823 0.09803 0.000001000.00000 103 D15 -0.09950 0.09414 0.000001000.00000 104 D16 -0.04065 0.02252 0.000001000.00000 105 D17 -0.04016 -0.00402 0.000001000.00000 106 D18 -0.03143 -0.00791 0.000001000.00000 107 D19 0.05585 -0.04856 0.000001000.00000 108 D20 0.05634 -0.07510 0.000001000.00000 109 D21 0.06507 -0.07899 0.000001000.00000 110 D22 -0.03397 0.00046 0.000001000.00000 111 D23 -0.03348 -0.02609 0.000001000.00000 112 D24 -0.02475 -0.02998 0.000001000.00000 113 D25 0.02958 0.00040 0.000001000.00000 114 D26 0.00129 0.01442 0.000001000.00000 115 D27 -0.01261 0.00641 0.000001000.00000 116 D28 0.04854 -0.00281 0.000001000.00000 117 D29 0.02024 0.01121 0.000001000.00000 118 D30 0.00634 0.00320 0.000001000.00000 119 D31 0.03165 0.01473 0.000001000.00000 120 D32 0.00336 0.02875 0.000001000.00000 121 D33 -0.01054 0.02074 0.000001000.00000 122 D34 -0.01254 0.00182 0.000001000.00000 123 D35 -0.02075 0.02211 0.000001000.00000 124 D36 0.00980 0.00839 0.000001000.00000 125 D37 -0.00087 -0.00656 0.000001000.00000 126 D38 0.00342 -0.02289 0.000001000.00000 127 D39 0.01954 -0.04240 0.000001000.00000 128 D40 -0.00337 0.01403 0.000001000.00000 129 D41 0.00092 -0.00230 0.000001000.00000 130 D42 0.01705 -0.02182 0.000001000.00000 131 D43 -0.01432 0.01632 0.000001000.00000 132 D44 -0.01003 -0.00001 0.000001000.00000 133 D45 0.00610 -0.01953 0.000001000.00000 134 D46 0.11117 -0.10895 0.000001000.00000 135 D47 0.03936 -0.04384 0.000001000.00000 136 D48 -0.05383 0.03198 0.000001000.00000 137 D49 0.03308 -0.01379 0.000001000.00000 138 D50 0.10713 -0.09337 0.000001000.00000 139 D51 0.03533 -0.02826 0.000001000.00000 140 D52 -0.05786 0.04755 0.000001000.00000 141 D53 0.02905 0.00179 0.000001000.00000 142 D54 0.10730 -0.07701 0.000001000.00000 143 D55 0.03549 -0.01190 0.000001000.00000 144 D56 -0.05770 0.06391 0.000001000.00000 145 D57 0.02921 0.01815 0.000001000.00000 146 D58 -0.01291 -0.00557 0.000001000.00000 147 D59 0.00059 -0.03947 0.000001000.00000 148 D60 0.00140 -0.02357 0.000001000.00000 149 D61 -0.11273 0.10899 0.000001000.00000 150 D62 -0.16280 0.12557 0.000001000.00000 151 D63 -0.02112 0.04506 0.000001000.00000 152 D64 -0.07118 0.06164 0.000001000.00000 153 D65 0.05690 -0.03390 0.000001000.00000 154 D66 0.00684 -0.01732 0.000001000.00000 155 D67 -0.02641 0.04658 0.000001000.00000 156 D68 -0.07648 0.06316 0.000001000.00000 157 D69 -0.01482 0.01443 0.000001000.00000 158 D70 -0.03923 0.00835 0.000001000.00000 159 D71 0.00013 -0.00479 0.000001000.00000 160 D72 -0.00072 0.00534 0.000001000.00000 161 D73 -0.02513 -0.00074 0.000001000.00000 162 D74 0.01422 -0.01388 0.000001000.00000 163 D75 -0.00253 0.00461 0.000001000.00000 164 D76 -0.02695 -0.00147 0.000001000.00000 165 D77 0.01241 -0.01462 0.000001000.00000 166 D78 0.02706 -0.01631 0.000001000.00000 167 D79 -0.00691 -0.01099 0.000001000.00000 168 D80 0.01428 -0.01155 0.000001000.00000 169 D81 -0.01969 -0.00623 0.000001000.00000 170 D82 -0.00693 0.00092 0.000001000.00000 171 D83 -0.04089 0.00624 0.000001000.00000 172 D84 -0.00691 0.02300 0.000001000.00000 173 D85 -0.01794 0.04517 0.000001000.00000 174 D86 -0.00514 0.03546 0.000001000.00000 175 D87 -0.01617 0.05762 0.000001000.00000 176 D88 0.16406 -0.13831 0.000001000.00000 177 D89 0.15303 -0.11615 0.000001000.00000 178 D90 -0.00215 -0.00964 0.000001000.00000 179 D91 0.01855 -0.00928 0.000001000.00000 180 D92 0.17045 -0.09301 0.000001000.00000 181 D93 -0.01666 -0.02658 0.000001000.00000 182 D94 0.00404 -0.02621 0.000001000.00000 183 D95 0.15593 -0.10994 0.000001000.00000 184 D96 -0.16941 0.15211 0.000001000.00000 185 D97 -0.14871 0.15248 0.000001000.00000 186 D98 0.00319 0.06875 0.000001000.00000 187 D99 -0.08057 0.09876 0.000001000.00000 188 D100 0.10522 -0.10368 0.000001000.00000 189 D101 0.00416 -0.02992 0.000001000.00000 190 D102 0.01294 -0.04748 0.000001000.00000 191 D103 -0.00165 0.01349 0.000001000.00000 192 D104 -0.01204 0.00536 0.000001000.00000 193 D105 0.00130 0.02457 0.000001000.00000 194 D106 -0.00167 0.00888 0.000001000.00000 195 D107 -0.16967 0.10259 0.000001000.00000 196 D108 0.01434 0.03485 0.000001000.00000 197 D109 0.01137 0.01915 0.000001000.00000 198 D110 -0.15664 0.11287 0.000001000.00000 199 D111 -0.10866 0.06225 0.000001000.00000 200 D112 -0.17195 0.05734 0.000001000.00000 201 D113 0.07360 -0.03335 0.000001000.00000 202 D114 0.01031 -0.03827 0.000001000.00000 203 D115 0.01316 0.00924 0.000001000.00000 204 D116 0.14569 -0.05652 0.000001000.00000 RFO step: Lambda0=2.300562204D-07 Lambda=-6.95859602D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149671 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00019 0.00000 -0.00001 -0.00001 2.63241 R2 2.64060 -0.00002 0.00000 -0.00011 -0.00011 2.64049 R3 2.08000 -0.00006 0.00000 -0.00011 -0.00011 2.07989 R4 2.81557 0.00048 0.00000 0.00134 0.00134 2.81691 R5 4.08689 -0.00002 0.00000 -0.00012 -0.00012 4.08677 R6 2.08313 0.00004 0.00000 0.00003 0.00003 2.08316 R7 4.53674 -0.00003 0.00000 -0.00182 -0.00182 4.53492 R8 2.87773 0.00014 0.00000 0.00027 0.00027 2.87800 R9 2.12812 0.00001 0.00000 -0.00007 -0.00007 2.12805 R10 2.12114 0.00001 0.00000 -0.00006 -0.00006 2.12108 R11 2.81475 0.00064 0.00000 0.00214 0.00214 2.81689 R12 2.12821 0.00002 0.00000 -0.00014 -0.00014 2.12807 R13 2.12189 -0.00023 0.00000 -0.00091 -0.00091 2.12098 R14 2.63208 0.00039 0.00000 0.00047 0.00047 2.63255 R15 4.08537 -0.00002 0.00000 0.00127 0.00127 4.08664 R16 2.08324 0.00003 0.00000 -0.00010 -0.00010 2.08314 R17 4.53152 -0.00004 0.00000 0.00252 0.00252 4.53404 R18 2.07998 -0.00004 0.00000 -0.00011 -0.00011 2.07987 R19 2.81382 0.00018 0.00000 0.00046 0.00046 2.81428 R20 2.66141 0.00024 0.00000 0.00012 0.00012 2.66153 R21 2.06528 0.00005 0.00000 0.00013 0.00013 2.06541 R22 2.66262 0.00003 0.00000 -0.00007 -0.00007 2.66255 R23 2.30653 0.00003 0.00000 0.00001 0.00001 2.30654 R24 2.66251 0.00004 0.00000 0.00003 0.00003 2.66254 R25 2.81401 0.00013 0.00000 0.00032 0.00032 2.81434 R26 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R27 2.06570 -0.00006 0.00000 -0.00056 -0.00056 2.06514 R28 4.22202 0.00013 0.00000 -0.00170 -0.00170 4.22032 A1 2.06278 0.00013 0.00000 0.00065 0.00065 2.06343 A2 2.10739 -0.00006 0.00000 -0.00028 -0.00028 2.10711 A3 2.10042 -0.00007 0.00000 -0.00044 -0.00044 2.09997 A4 2.09366 0.00002 0.00000 -0.00062 -0.00062 2.09304 A5 1.68813 -0.00001 0.00000 0.00056 0.00056 1.68869 A6 2.09361 0.00000 0.00000 0.00043 0.00043 2.09404 A7 2.15838 0.00001 0.00000 0.00082 0.00082 2.15920 A8 1.65481 -0.00002 0.00000 0.00004 0.00004 1.65485 A9 2.02918 -0.00002 0.00000 -0.00013 -0.00013 2.02906 A10 1.44820 -0.00003 0.00000 -0.00016 -0.00016 1.44805 A11 1.71083 0.00001 0.00000 0.00020 0.00020 1.71102 A12 1.42431 0.00000 0.00000 0.00010 0.00010 1.42441 A13 1.98195 -0.00003 0.00000 0.00003 0.00002 1.98197 A14 1.87593 0.00002 0.00000 -0.00047 -0.00046 1.87547 A15 1.92116 0.00000 0.00000 0.00010 0.00010 1.92126 A16 1.90337 0.00001 0.00000 0.00044 0.00044 1.90381 A17 1.91937 0.00000 0.00000 -0.00042 -0.00042 1.91895 A18 1.85733 0.00000 0.00000 0.00035 0.00035 1.85769 A19 1.98209 -0.00005 0.00000 -0.00006 -0.00006 1.98203 A20 1.90339 0.00000 0.00000 0.00041 0.00041 1.90380 A21 1.91890 0.00006 0.00000 0.00014 0.00014 1.91904 A22 1.87487 0.00004 0.00000 0.00046 0.00046 1.87533 A23 1.92232 -0.00006 0.00000 -0.00105 -0.00105 1.92127 A24 1.85752 0.00001 0.00000 0.00014 0.00014 1.85766 A25 2.09272 0.00002 0.00000 0.00038 0.00037 2.09310 A26 1.65624 -0.00006 0.00000 -0.00079 -0.00079 1.65545 A27 2.02971 -0.00004 0.00000 -0.00078 -0.00078 2.02894 A28 1.44940 -0.00007 0.00000 -0.00024 -0.00024 1.44916 A29 1.68907 0.00000 0.00000 -0.00076 -0.00076 1.68832 A30 2.09333 0.00003 0.00000 0.00071 0.00071 2.09403 A31 2.15999 -0.00001 0.00000 -0.00121 -0.00121 2.15878 A32 1.71025 0.00002 0.00000 0.00076 0.00076 1.71101 A33 1.42349 0.00002 0.00000 0.00039 0.00039 1.42388 A34 2.06318 -0.00007 0.00000 -0.00002 -0.00002 2.06316 A35 2.10026 0.00003 0.00000 -0.00008 -0.00008 2.10018 A36 2.10746 0.00004 0.00000 -0.00026 -0.00026 2.10720 A37 1.74696 -0.00002 0.00000 -0.00190 -0.00190 1.74505 A38 1.87745 0.00001 0.00000 0.00027 0.00027 1.87772 A39 1.54792 -0.00002 0.00000 -0.00095 -0.00095 1.54697 A40 1.86748 -0.00002 0.00000 0.00008 0.00008 1.86756 A41 2.10348 -0.00001 0.00000 -0.00023 -0.00023 2.10324 A42 2.20036 0.00005 0.00000 0.00139 0.00139 2.20175 A43 1.90282 -0.00002 0.00000 -0.00014 -0.00014 1.90268 A44 2.35214 0.00000 0.00000 -0.00008 -0.00009 2.35205 A45 2.02821 0.00002 0.00000 0.00021 0.00021 2.02842 A46 1.88418 0.00007 0.00000 0.00016 0.00016 1.88434 A47 1.90272 0.00000 0.00000 0.00002 0.00002 1.90274 A48 2.02846 -0.00001 0.00000 -0.00006 -0.00006 2.02841 A49 2.35196 0.00001 0.00000 0.00005 0.00005 2.35200 A50 1.87744 0.00003 0.00000 0.00002 0.00002 1.87746 A51 1.74689 -0.00003 0.00000 -0.00092 -0.00092 1.74598 A52 1.54575 0.00000 0.00000 0.00088 0.00088 1.54663 A53 1.86755 -0.00003 0.00000 -0.00012 -0.00012 1.86742 A54 2.20251 -0.00001 0.00000 -0.00070 -0.00070 2.20181 A55 2.10241 0.00004 0.00000 0.00081 0.00081 2.10322 A56 1.74132 0.00005 0.00000 0.00257 0.00257 1.74389 A57 1.12117 0.00001 0.00000 0.00073 0.00072 1.12189 A58 1.12267 0.00001 0.00000 -0.00046 -0.00046 1.12221 A59 0.96394 0.00007 0.00000 -0.00023 -0.00024 0.96370 A60 1.82665 0.00004 0.00000 -0.00154 -0.00154 1.82510 D1 0.58650 0.00002 0.00000 0.00133 0.00133 0.58783 D2 -1.15053 0.00004 0.00000 0.00108 0.00108 -1.14945 D3 -2.95355 0.00003 0.00000 0.00040 0.00040 -2.95315 D4 -1.20029 0.00003 0.00000 0.00145 0.00145 -1.19884 D5 -2.72441 -0.00001 0.00000 0.00081 0.00081 -2.72361 D6 1.82175 0.00001 0.00000 0.00056 0.00056 1.82230 D7 0.01873 0.00000 0.00000 -0.00013 -0.00013 0.01860 D8 1.77198 0.00000 0.00000 0.00093 0.00093 1.77291 D9 0.00084 -0.00002 0.00000 -0.00124 -0.00124 -0.00041 D10 2.97589 -0.00006 0.00000 -0.00369 -0.00369 2.97220 D11 -2.97214 0.00001 0.00000 -0.00074 -0.00074 -2.97288 D12 0.00291 -0.00003 0.00000 -0.00318 -0.00318 -0.00027 D13 -0.55989 0.00002 0.00000 -0.00195 -0.00195 -0.56183 D14 1.54695 0.00002 0.00000 -0.00170 -0.00170 1.54525 D15 -2.72029 0.00003 0.00000 -0.00149 -0.00149 -2.72178 D16 1.19610 0.00000 0.00000 -0.00139 -0.00139 1.19471 D17 -2.98024 0.00001 0.00000 -0.00115 -0.00115 -2.98139 D18 -0.96430 0.00002 0.00000 -0.00093 -0.00093 -0.96524 D19 2.96596 0.00000 0.00000 -0.00117 -0.00117 2.96478 D20 -1.21039 0.00001 0.00000 -0.00093 -0.00093 -1.21132 D21 0.80555 0.00002 0.00000 -0.00071 -0.00071 0.80483 D22 1.62189 0.00001 0.00000 -0.00123 -0.00123 1.62065 D23 -2.55446 0.00002 0.00000 -0.00099 -0.00099 -2.55545 D24 -0.53852 0.00003 0.00000 -0.00078 -0.00078 -0.53930 D25 -0.94232 0.00000 0.00000 -0.00134 -0.00134 -0.94365 D26 1.00517 -0.00003 0.00000 -0.00195 -0.00195 1.00322 D27 -3.05050 0.00001 0.00000 -0.00077 -0.00077 -3.05127 D28 -3.05357 -0.00002 0.00000 -0.00080 -0.00080 -3.05438 D29 -1.10609 -0.00005 0.00000 -0.00142 -0.00142 -1.10751 D30 1.12143 -0.00001 0.00000 -0.00024 -0.00024 1.12120 D31 1.18045 0.00000 0.00000 -0.00072 -0.00072 1.17973 D32 3.12794 -0.00003 0.00000 -0.00133 -0.00133 3.12661 D33 -0.92773 0.00002 0.00000 -0.00015 -0.00015 -0.92788 D34 0.10876 0.00002 0.00000 -0.00087 -0.00087 0.10790 D35 -2.01178 0.00000 0.00000 -0.00021 -0.00021 -2.01199 D36 2.21262 0.00002 0.00000 -0.00009 -0.00009 2.21253 D37 -0.00303 0.00001 0.00000 0.00267 0.00267 -0.00036 D38 2.08704 0.00004 0.00000 0.00350 0.00350 2.09055 D39 -2.16569 0.00008 0.00000 0.00399 0.00399 -2.16170 D40 -2.09435 0.00000 0.00000 0.00294 0.00294 -2.09141 D41 -0.00428 0.00002 0.00000 0.00377 0.00377 -0.00050 D42 2.02618 0.00006 0.00000 0.00425 0.00425 2.03044 D43 2.15835 0.00000 0.00000 0.00250 0.00250 2.16085 D44 -2.03476 0.00002 0.00000 0.00333 0.00333 -2.03143 D45 -0.00431 0.00006 0.00000 0.00381 0.00381 -0.00049 D46 0.56502 -0.00004 0.00000 -0.00275 -0.00275 0.56227 D47 -1.19275 -0.00001 0.00000 -0.00146 -0.00146 -1.19421 D48 -2.96279 0.00001 0.00000 -0.00177 -0.00177 -2.96456 D49 -1.61915 0.00001 0.00000 -0.00127 -0.00127 -1.62042 D50 -1.54120 -0.00004 0.00000 -0.00355 -0.00355 -1.54474 D51 2.98422 -0.00001 0.00000 -0.00226 -0.00226 2.98196 D52 1.21418 0.00000 0.00000 -0.00256 -0.00256 1.21161 D53 2.55782 0.00000 0.00000 -0.00207 -0.00207 2.55575 D54 2.72582 -0.00004 0.00000 -0.00342 -0.00342 2.72239 D55 0.96804 -0.00001 0.00000 -0.00213 -0.00213 0.96591 D56 -0.80200 0.00000 0.00000 -0.00244 -0.00244 -0.80443 D57 0.54164 0.00000 0.00000 -0.00194 -0.00194 0.53971 D58 1.60584 -0.00004 0.00000 0.00052 0.00052 1.60635 D59 -0.59119 0.00002 0.00000 0.00124 0.00124 -0.58995 D60 -2.61827 0.00000 0.00000 0.00115 0.00115 -2.61712 D61 -0.58936 0.00003 0.00000 0.00195 0.00195 -0.58741 D62 2.71949 0.00008 0.00000 0.00439 0.00439 2.72387 D63 1.14972 -0.00003 0.00000 0.00064 0.00064 1.15036 D64 -1.82462 0.00001 0.00000 0.00308 0.00308 -1.82154 D65 2.95256 0.00000 0.00000 0.00126 0.00126 2.95382 D66 -0.02178 0.00004 0.00000 0.00370 0.00370 -0.01808 D67 1.19954 -0.00005 0.00000 0.00102 0.00102 1.20056 D68 -1.77480 -0.00001 0.00000 0.00346 0.00346 -1.77134 D69 1.10713 0.00005 0.00000 -0.00115 -0.00115 1.10598 D70 3.05466 0.00001 0.00000 -0.00166 -0.00166 3.05300 D71 -1.12185 0.00005 0.00000 -0.00073 -0.00073 -1.12259 D72 -1.00359 0.00004 0.00000 -0.00125 -0.00125 -1.00485 D73 0.94393 0.00000 0.00000 -0.00176 -0.00176 0.94217 D74 3.05060 0.00004 0.00000 -0.00084 -0.00084 3.04977 D75 -3.12616 0.00000 0.00000 -0.00198 -0.00198 -3.12813 D76 -1.17863 -0.00003 0.00000 -0.00248 -0.00248 -1.18111 D77 0.92804 0.00000 0.00000 -0.00156 -0.00156 0.92648 D78 2.01192 0.00002 0.00000 -0.00096 -0.00096 2.01096 D79 -0.30064 0.00005 0.00000 0.00084 0.00084 -0.29981 D80 -0.10874 0.00005 0.00000 -0.00092 -0.00092 -0.10967 D81 -2.42130 0.00008 0.00000 0.00087 0.00087 -2.42043 D82 -2.21204 0.00000 0.00000 -0.00179 -0.00179 -2.21382 D83 1.75859 0.00002 0.00000 0.00001 0.00001 1.75860 D84 1.95113 0.00000 0.00000 -0.00165 -0.00165 1.94947 D85 -1.19783 -0.00005 0.00000 -0.00433 -0.00433 -1.20216 D86 -0.00411 0.00001 0.00000 -0.00121 -0.00121 -0.00532 D87 3.13012 -0.00004 0.00000 -0.00388 -0.00388 3.12623 D88 -2.68321 -0.00004 0.00000 -0.00398 -0.00398 -2.68719 D89 0.45102 -0.00008 0.00000 -0.00666 -0.00666 0.44436 D90 -0.00078 -0.00002 0.00000 0.00160 0.00160 0.00082 D91 -1.86474 0.00001 0.00000 0.00267 0.00267 -1.86206 D92 1.77050 0.00001 0.00000 0.00244 0.00244 1.77294 D93 1.86323 -0.00005 0.00000 -0.00041 -0.00041 1.86282 D94 -0.00073 -0.00001 0.00000 0.00067 0.00067 -0.00006 D95 -2.64868 -0.00002 0.00000 0.00043 0.00043 -2.64824 D96 -1.77394 -0.00002 0.00000 0.00198 0.00198 -1.77195 D97 2.64529 0.00001 0.00000 0.00306 0.00306 2.64836 D98 -0.00265 0.00001 0.00000 0.00283 0.00283 0.00017 D99 -1.76197 0.00003 0.00000 0.00281 0.00280 -1.75916 D100 1.93575 0.00001 0.00000 -0.00004 -0.00004 1.93571 D101 0.00746 0.00000 0.00000 0.00125 0.00125 0.00871 D102 -3.12830 0.00004 0.00000 0.00337 0.00337 -3.12494 D103 -0.00791 -0.00001 0.00000 -0.00083 -0.00083 -0.00875 D104 3.12477 0.00001 0.00000 0.00012 0.00012 3.12489 D105 -1.94988 0.00000 0.00000 0.00046 0.00046 -1.94942 D106 0.00534 0.00001 0.00000 0.00008 0.00008 0.00542 D107 2.68730 0.00000 0.00000 -0.00020 -0.00020 2.68710 D108 1.20296 -0.00002 0.00000 -0.00074 -0.00074 1.20222 D109 -3.12500 -0.00001 0.00000 -0.00113 -0.00113 -3.12613 D110 -0.44304 -0.00002 0.00000 -0.00140 -0.00140 -0.44444 D111 -1.93460 -0.00004 0.00000 -0.00052 -0.00052 -1.93512 D112 -1.25818 0.00002 0.00000 0.00034 0.00034 -1.25784 D113 1.76050 -0.00003 0.00000 -0.00047 -0.00047 1.76003 D114 2.43693 0.00004 0.00000 0.00039 0.00039 2.43732 D115 0.40681 0.00007 0.00000 -0.00047 -0.00047 0.40633 D116 -0.35032 0.00004 0.00000 -0.00143 -0.00143 -0.35176 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007932 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-3.364243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370532 -0.650601 0.537085 2 6 0 1.362616 -1.362496 -0.133329 3 6 0 2.742782 -0.806979 -0.225867 4 6 0 2.784017 0.714339 -0.283609 5 6 0 1.436135 1.349169 -0.236743 6 6 0 0.408125 0.745160 0.483713 7 6 0 0.793657 -0.769336 -2.133679 8 6 0 -0.641525 -1.166832 -2.122487 9 8 0 -1.439608 -0.006360 -2.161771 10 6 0 -0.581262 1.109956 -2.209083 11 6 0 0.830949 0.637577 -2.187137 12 1 0 -0.505739 -1.167157 0.957449 13 1 0 1.266154 -2.452985 -0.262680 14 1 0 3.309175 -1.156370 0.682573 15 1 0 3.272981 -1.238482 -1.116113 16 1 0 3.369900 1.100404 0.597220 17 1 0 3.335355 1.047942 -1.202555 18 1 0 1.398770 2.430289 -0.448775 19 1 0 -0.438244 1.338816 0.861339 20 1 0 1.554820 -1.449787 -2.523803 21 8 0 -1.238404 -2.231196 -2.096926 22 8 0 -1.121043 2.203218 -2.265630 23 1 0 1.626049 1.245231 -2.626268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393011 0.000000 3 C 2.496822 1.490644 0.000000 4 C 2.891627 2.521152 1.522972 0.000000 5 C 2.394451 2.714632 2.521194 1.490634 0.000000 6 C 1.397286 2.394580 2.891931 2.496917 1.393086 7 C 2.706679 2.162627 2.727682 3.096059 2.915339 8 C 2.892072 2.830480 3.896177 4.319099 3.768682 9 O 3.312926 3.715662 4.677724 4.678237 3.716596 10 C 3.398075 3.768347 4.319382 3.897315 2.831473 11 C 3.048404 2.915663 3.096518 2.728330 2.162556 12 H 1.100630 2.172258 3.476040 3.987824 3.395418 13 H 2.165722 1.102362 2.211587 3.512304 3.806039 14 H 2.985397 2.120678 1.126117 2.169988 3.260544 15 H 3.391589 2.151915 1.122427 2.178453 3.292906 16 H 3.473592 3.260179 2.169991 1.126129 2.120572 17 H 3.834262 3.293198 2.178484 1.122375 2.151875 18 H 3.394270 3.806052 3.512259 2.211486 1.102349 19 H 2.171874 3.395519 3.988155 3.476182 2.172369 20 H 3.377909 2.399777 2.665514 3.348557 3.616473 21 O 3.467704 3.372782 4.623753 5.305107 4.840707 22 O 4.268992 4.840412 5.305758 4.625436 3.374158 23 H 3.895806 3.617234 3.349714 2.666605 2.399312 6 7 8 9 10 6 C 0.000000 7 C 3.048454 0.000000 8 C 3.398494 1.489253 0.000000 9 O 3.313229 2.360168 1.408962 0.000000 10 C 2.891906 2.329769 2.279231 1.408956 0.000000 11 C 2.706251 1.408421 2.329861 2.360239 1.489283 12 H 2.171757 3.376649 3.082928 3.456746 3.901009 13 H 3.394326 2.560969 2.958431 4.112623 4.460491 14 H 3.474400 3.795906 4.845256 5.653650 5.351020 15 H 3.834277 2.720769 4.042435 4.981969 4.643806 16 H 2.985163 4.194134 5.350579 5.654054 4.846351 17 H 3.391734 3.260325 4.644037 4.983164 4.044359 18 H 2.165773 3.666423 4.461322 4.114365 2.960151 19 H 1.100622 3.864196 3.901643 3.457083 3.082259 20 H 3.895877 1.092968 2.250566 3.343822 3.348758 21 O 4.269596 2.503529 1.220568 2.234856 3.407009 22 O 3.467445 3.538299 3.407002 2.234839 1.220566 23 H 3.377187 2.234726 3.348692 3.343724 2.250459 11 12 13 14 15 11 C 0.000000 12 H 3.864222 0.000000 13 H 3.666675 2.506327 0.000000 14 H 4.194649 3.824820 2.597817 0.000000 15 H 3.260400 4.310855 2.496141 1.800923 0.000000 16 H 3.796462 4.504683 4.218026 2.259203 2.900912 17 H 2.722104 4.932168 4.173900 2.900583 2.288907 18 H 2.560886 4.306534 4.888617 4.218260 4.173474 19 H 3.375765 2.508723 4.306524 4.505670 4.932136 20 H 2.234820 4.055231 2.490464 3.666702 2.231214 21 O 3.538391 3.316351 3.112308 5.437034 4.722295 22 O 2.503531 4.703856 5.602744 6.293295 5.698608 23 H 1.092824 4.817381 4.403734 4.421428 3.340925 16 17 18 19 20 16 H 0.000000 17 H 1.800870 0.000000 18 H 2.597701 2.495882 0.000000 19 H 3.824730 4.310953 2.506458 0.000000 20 H 4.420268 3.339858 4.402849 4.817447 0.000000 21 O 6.292412 5.698413 5.603617 4.704952 2.931710 22 O 5.438812 4.724858 3.114801 3.315319 4.535564 23 H 3.667815 2.233296 2.489476 4.053821 2.697906 21 22 23 21 O 0.000000 22 O 4.439173 0.000000 23 H 4.535508 2.931606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845813 -0.697783 -1.436332 2 6 0 -1.303177 -1.357083 -0.297639 3 6 0 -2.401622 -0.761838 0.515455 4 6 0 -2.402056 0.761133 0.515891 5 6 0 -1.303695 1.357548 -0.296440 6 6 0 -0.845793 0.699504 -1.435735 7 6 0 0.277157 -0.704059 1.026392 8 6 0 1.466616 -1.139843 0.243351 9 8 0 2.155043 -0.000421 -0.218127 10 6 0 1.467274 1.139389 0.243354 11 6 0 0.277489 0.704363 1.026380 12 1 0 -0.348441 -1.253067 -2.246065 13 1 0 -1.152756 -2.444082 -0.192718 14 1 0 -3.376134 -1.130112 0.087859 15 1 0 -2.352175 -1.145052 1.569279 16 1 0 -3.376575 1.129091 0.088008 17 1 0 -2.353350 1.143855 1.569873 18 1 0 -1.153950 2.444534 -0.190553 19 1 0 -0.348249 1.255656 -2.244754 20 1 0 -0.142581 -1.348713 1.802807 21 8 0 1.948551 -2.219956 -0.058113 22 8 0 1.949865 2.219216 -0.058076 23 1 0 -0.141738 1.349192 1.802722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577666 0.8581299 0.6509700 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6217912651 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000533 0.000169 -0.000301 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046994575E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017927 -0.000019321 -0.000022869 2 6 0.000102469 0.000063688 0.000029236 3 6 -0.000076888 -0.000014630 0.000006089 4 6 -0.000099308 0.000017832 0.000035286 5 6 0.000006477 -0.000056705 0.000067684 6 6 0.000118818 0.000022305 -0.000063651 7 6 -0.000027154 -0.000037785 -0.000047394 8 6 0.000020963 0.000012559 -0.000011833 9 8 0.000000069 0.000003866 0.000015843 10 6 0.000018234 0.000001655 0.000014648 11 6 -0.000078596 -0.000048758 -0.000014464 12 1 -0.000004458 -0.000006493 0.000002972 13 1 -0.000000904 0.000004738 0.000007282 14 1 -0.000006102 0.000004663 -0.000001510 15 1 0.000001873 0.000004117 0.000001806 16 1 -0.000002301 -0.000007753 -0.000001713 17 1 0.000004437 -0.000005226 -0.000031904 18 1 -0.000010540 0.000004324 0.000001643 19 1 0.000003955 -0.000000633 0.000009457 20 1 -0.000015838 0.000016331 0.000030981 21 8 0.000001209 0.000004924 -0.000007773 22 8 -0.000000226 -0.000002399 -0.000009360 23 1 0.000061737 0.000038703 -0.000010456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118818 RMS 0.000034918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102677 RMS 0.000013734 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 24 25 26 30 31 36 37 38 39 40 41 42 43 47 48 49 50 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04289 0.00002 0.00264 0.00712 0.00789 Eigenvalues --- 0.00861 0.01021 0.01181 0.01472 0.01709 Eigenvalues --- 0.01872 0.01938 0.02081 0.02243 0.02451 Eigenvalues --- 0.02583 0.03064 0.03097 0.03262 0.03368 Eigenvalues --- 0.03489 0.03504 0.03709 0.03861 0.03954 Eigenvalues --- 0.04142 0.04456 0.05115 0.05727 0.06805 Eigenvalues --- 0.07157 0.07962 0.09624 0.09906 0.10078 Eigenvalues --- 0.11104 0.13834 0.13954 0.15756 0.21792 Eigenvalues --- 0.25927 0.26370 0.27235 0.28847 0.29607 Eigenvalues --- 0.31356 0.32022 0.32291 0.32968 0.33373 Eigenvalues --- 0.34350 0.35555 0.35820 0.36217 0.36604 Eigenvalues --- 0.37507 0.39432 0.42811 0.50669 0.52633 Eigenvalues --- 0.64189 1.16285 1.173821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 A57 1 0.48248 0.40992 0.21539 0.17510 0.15848 D5 D97 D96 D88 A39 1 -0.15760 0.15672 0.15495 -0.14161 -0.13035 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.09168 0.00004 -0.04289 2 R2 -0.03034 0.07199 0.00000 0.00002 3 R3 -0.00341 0.00251 -0.00001 0.00264 4 R4 0.01902 -0.01893 -0.00001 0.00712 5 R5 -0.35614 0.48248 0.00001 0.00789 6 R6 0.00770 -0.00837 -0.00001 0.00861 7 R7 -0.04129 0.17510 0.00001 0.01021 8 R8 -0.01211 0.00403 0.00000 0.01181 9 R9 -0.00334 0.00336 -0.00001 0.01472 10 R10 -0.00156 -0.00193 0.00001 0.01709 11 R11 0.00229 -0.02483 0.00000 0.01872 12 R12 -0.00334 0.00455 0.00002 0.01938 13 R13 -0.01038 0.01265 0.00001 0.02081 14 R14 0.04996 -0.09802 0.00000 0.02243 15 R15 -0.36208 0.40992 0.00000 0.02451 16 R16 0.00772 -0.00860 0.00000 0.02583 17 R17 -0.03570 0.21539 0.00001 0.03064 18 R18 -0.00340 0.00530 0.00000 0.03097 19 R19 0.01496 0.00527 0.00000 0.03262 20 R20 0.09788 -0.08525 0.00001 0.03368 21 R21 0.01300 -0.02747 0.00000 0.03489 22 R22 -0.01403 -0.00665 0.00000 0.03504 23 R23 -0.00040 -0.00232 0.00001 0.03709 24 R24 -0.01521 0.00262 0.00001 0.03861 25 R25 0.01308 0.01399 0.00001 0.03954 26 R26 -0.00040 -0.00273 0.00000 0.04142 27 R27 0.01945 -0.04528 0.00001 0.04456 28 R28 0.18581 0.09002 0.00000 0.05115 29 A1 -0.01460 0.01571 0.00001 0.05727 30 A2 -0.00483 0.01713 -0.00001 0.06805 31 A3 0.02645 -0.03661 0.00001 0.07157 32 A4 -0.03557 0.02174 0.00000 0.07962 33 A5 0.02971 -0.06189 -0.00001 0.09624 34 A6 -0.01720 0.03758 -0.00002 0.09906 35 A7 0.03986 -0.08997 0.00000 0.10078 36 A8 0.06637 -0.05245 0.00001 0.11104 37 A9 -0.00576 -0.00057 0.00002 0.13834 38 A10 0.05899 -0.03499 0.00000 0.13954 39 A11 0.05563 -0.03734 0.00000 0.15756 40 A12 0.04974 -0.02493 0.00004 0.21792 41 A13 -0.01390 0.02318 0.00002 0.25927 42 A14 0.00739 -0.01516 0.00001 0.26370 43 A15 -0.00453 -0.00190 -0.00008 0.27235 44 A16 0.00316 -0.02401 0.00000 0.28847 45 A17 0.00347 0.01087 0.00004 0.29607 46 A18 0.00585 0.00495 -0.00004 0.31356 47 A19 -0.00656 0.01370 0.00003 0.32022 48 A20 0.00389 -0.01154 0.00000 0.32291 49 A21 0.01168 0.00732 0.00001 0.32968 50 A22 0.00440 -0.01250 -0.00001 0.33373 51 A23 -0.01849 0.01453 -0.00001 0.34350 52 A24 0.00595 -0.01420 0.00000 0.35555 53 A25 -0.03160 0.02202 0.00003 0.35820 54 A26 0.06761 -0.03734 0.00000 0.36217 55 A27 -0.00992 0.00667 0.00000 0.36604 56 A28 0.05690 -0.01518 -0.00001 0.37507 57 A29 0.03206 -0.04064 0.00001 0.39432 58 A30 -0.01732 0.02124 -0.00009 0.42811 59 A31 0.04337 -0.07757 -0.00009 0.50669 60 A32 0.05271 -0.05092 -0.00001 0.52633 61 A33 0.04723 -0.03188 -0.00005 0.64189 62 A34 -0.01767 0.02718 0.00000 1.16285 63 A35 0.02759 -0.04084 -0.00001 1.17382 64 A36 -0.00271 0.01135 0.000001000.00000 65 A37 -0.00587 -0.02214 0.000001000.00000 66 A38 0.00796 -0.00931 0.000001000.00000 67 A39 0.14518 -0.13035 0.000001000.00000 68 A40 -0.02579 0.02362 0.000001000.00000 69 A41 0.01484 0.01822 0.000001000.00000 70 A42 -0.06666 0.04293 0.000001000.00000 71 A43 0.02131 -0.00798 0.000001000.00000 72 A44 -0.01335 0.00502 0.000001000.00000 73 A45 -0.00804 0.00309 0.000001000.00000 74 A46 0.00529 -0.01420 0.000001000.00000 75 A47 0.01849 0.00231 0.000001000.00000 76 A48 -0.00663 -0.00174 0.000001000.00000 77 A49 -0.01196 -0.00061 0.000001000.00000 78 A50 0.00812 -0.01699 0.000001000.00000 79 A51 -0.01408 0.00599 0.000001000.00000 80 A52 0.14952 -0.06982 0.000001000.00000 81 A53 -0.01933 -0.00351 0.000001000.00000 82 A54 -0.06864 0.04531 0.000001000.00000 83 A55 0.01133 0.00139 0.000001000.00000 84 A56 -0.02786 0.02331 0.000001000.00000 85 A57 -0.15483 0.15848 0.000001000.00000 86 A58 -0.16021 0.10620 0.000001000.00000 87 A59 -0.02261 -0.03643 0.000001000.00000 88 A60 -0.12186 0.05063 0.000001000.00000 89 D1 0.11374 -0.12890 0.000001000.00000 90 D2 0.02561 -0.03468 0.000001000.00000 91 D3 -0.05420 0.03822 0.000001000.00000 92 D4 0.03007 -0.03100 0.000001000.00000 93 D5 0.16292 -0.15760 0.000001000.00000 94 D6 0.07479 -0.06339 0.000001000.00000 95 D7 -0.00502 0.00951 0.000001000.00000 96 D8 0.07925 -0.05971 0.000001000.00000 97 D9 -0.00228 0.00975 0.000001000.00000 98 D10 0.04512 -0.00434 0.000001000.00000 99 D11 -0.04811 0.03294 0.000001000.00000 100 D12 -0.00072 0.01885 0.000001000.00000 101 D13 -0.10804 0.11857 0.000001000.00000 102 D14 -0.10762 0.09234 0.000001000.00000 103 D15 -0.09895 0.08880 0.000001000.00000 104 D16 -0.04026 0.01882 0.000001000.00000 105 D17 -0.03984 -0.00741 0.000001000.00000 106 D18 -0.03117 -0.01094 0.000001000.00000 107 D19 0.05608 -0.05078 0.000001000.00000 108 D20 0.05650 -0.07701 0.000001000.00000 109 D21 0.06517 -0.08055 0.000001000.00000 110 D22 -0.03358 -0.00378 0.000001000.00000 111 D23 -0.03316 -0.03001 0.000001000.00000 112 D24 -0.02449 -0.03354 0.000001000.00000 113 D25 0.03005 -0.00433 0.000001000.00000 114 D26 0.00190 0.00952 0.000001000.00000 115 D27 -0.01229 0.00368 0.000001000.00000 116 D28 0.04883 -0.00616 0.000001000.00000 117 D29 0.02067 0.00769 0.000001000.00000 118 D30 0.00648 0.00185 0.000001000.00000 119 D31 0.03193 0.01133 0.000001000.00000 120 D32 0.00377 0.02518 0.000001000.00000 121 D33 -0.01042 0.01934 0.000001000.00000 122 D34 -0.01220 -0.00131 0.000001000.00000 123 D35 -0.02062 0.02038 0.000001000.00000 124 D36 0.00988 0.00741 0.000001000.00000 125 D37 -0.00151 -0.00166 0.000001000.00000 126 D38 0.00254 -0.01673 0.000001000.00000 127 D39 0.01857 -0.03634 0.000001000.00000 128 D40 -0.00410 0.01937 0.000001000.00000 129 D41 -0.00004 0.00431 0.000001000.00000 130 D42 0.01598 -0.01531 0.000001000.00000 131 D43 -0.01493 0.02110 0.000001000.00000 132 D44 -0.01088 0.00603 0.000001000.00000 133 D45 0.00515 -0.01359 0.000001000.00000 134 D46 0.11173 -0.11183 0.000001000.00000 135 D47 0.03968 -0.04610 0.000001000.00000 136 D48 -0.05322 0.02964 0.000001000.00000 137 D49 0.03341 -0.01642 0.000001000.00000 138 D50 0.10788 -0.09721 0.000001000.00000 139 D51 0.03584 -0.03148 0.000001000.00000 140 D52 -0.05707 0.04426 0.000001000.00000 141 D53 0.02956 -0.00179 0.000001000.00000 142 D54 0.10805 -0.08103 0.000001000.00000 143 D55 0.03600 -0.01530 0.000001000.00000 144 D56 -0.05690 0.06044 0.000001000.00000 145 D57 0.02973 0.01439 0.000001000.00000 146 D58 -0.01311 -0.00198 0.000001000.00000 147 D59 0.00013 -0.03509 0.000001000.00000 148 D60 0.00106 -0.01989 0.000001000.00000 149 D61 -0.11310 0.11017 0.000001000.00000 150 D62 -0.16374 0.12957 0.000001000.00000 151 D63 -0.02123 0.04658 0.000001000.00000 152 D64 -0.07187 0.06597 0.000001000.00000 153 D65 0.05656 -0.03340 0.000001000.00000 154 D66 0.00592 -0.01400 0.000001000.00000 155 D67 -0.02655 0.04948 0.000001000.00000 156 D68 -0.07719 0.06887 0.000001000.00000 157 D69 -0.01445 0.01017 0.000001000.00000 158 D70 -0.03884 0.00343 0.000001000.00000 159 D71 0.00026 -0.00807 0.000001000.00000 160 D72 -0.00036 0.00162 0.000001000.00000 161 D73 -0.02475 -0.00512 0.000001000.00000 162 D74 0.01434 -0.01662 0.000001000.00000 163 D75 -0.00199 0.00082 0.000001000.00000 164 D76 -0.02638 -0.00592 0.000001000.00000 165 D77 0.01272 -0.01742 0.000001000.00000 166 D78 0.02721 -0.01891 0.000001000.00000 167 D79 -0.00716 -0.00885 0.000001000.00000 168 D80 0.01439 -0.01471 0.000001000.00000 169 D81 -0.01999 -0.00465 0.000001000.00000 170 D82 -0.00650 -0.00158 0.000001000.00000 171 D83 -0.04088 0.00848 0.000001000.00000 172 D84 -0.00664 0.02175 0.000001000.00000 173 D85 -0.01688 0.03954 0.000001000.00000 174 D86 -0.00489 0.03340 0.000001000.00000 175 D87 -0.01513 0.05118 0.000001000.00000 176 D88 0.16464 -0.14161 0.000001000.00000 177 D89 0.15440 -0.12382 0.000001000.00000 178 D90 -0.00256 -0.00509 0.000001000.00000 179 D91 0.01812 -0.00332 0.000001000.00000 180 D92 0.16978 -0.09000 0.000001000.00000 181 D93 -0.01678 -0.02394 0.000001000.00000 182 D94 0.00390 -0.02217 0.000001000.00000 183 D95 0.15556 -0.10885 0.000001000.00000 184 D96 -0.16995 0.15495 0.000001000.00000 185 D97 -0.14927 0.15672 0.000001000.00000 186 D98 0.00240 0.07004 0.000001000.00000 187 D99 -0.08090 0.10176 0.000001000.00000 188 D100 0.10537 -0.10164 0.000001000.00000 189 D101 0.00391 -0.03089 0.000001000.00000 190 D102 0.01209 -0.04500 0.000001000.00000 191 D103 -0.00146 0.01697 0.000001000.00000 192 D104 -0.01217 0.01202 0.000001000.00000 193 D105 0.00116 0.02135 0.000001000.00000 194 D106 -0.00170 0.00410 0.000001000.00000 195 D107 -0.16955 0.09994 0.000001000.00000 196 D108 0.01461 0.02761 0.000001000.00000 197 D109 0.01175 0.01036 0.000001000.00000 198 D110 -0.15610 0.10619 0.000001000.00000 199 D111 -0.10845 0.06398 0.000001000.00000 200 D112 -0.17180 0.06160 0.000001000.00000 201 D113 0.07362 -0.03447 0.000001000.00000 202 D114 0.01027 -0.03685 0.000001000.00000 203 D115 0.01332 0.00692 0.000001000.00000 204 D116 0.14604 -0.06263 0.000001000.00000 RFO step: Lambda0=3.900393019D-08 Lambda=-9.18534997D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290204 RMS(Int)= 0.00012468 Iteration 2 RMS(Cart)= 0.00014158 RMS(Int)= 0.00004245 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 -0.00003 0.00000 0.00053 0.00056 2.63297 R2 2.64049 0.00000 0.00000 -0.00043 -0.00039 2.64010 R3 2.07989 0.00001 0.00000 -0.00004 -0.00004 2.07985 R4 2.81691 -0.00009 0.00000 -0.00238 -0.00237 2.81454 R5 4.08677 0.00002 0.00000 -0.00005 -0.00009 4.08669 R6 2.08316 -0.00001 0.00000 0.00001 0.00001 2.08317 R7 4.53492 0.00000 0.00000 0.00044 0.00044 4.53536 R8 2.87800 -0.00002 0.00000 0.00014 0.00014 2.87814 R9 2.12805 -0.00001 0.00000 0.00016 0.00016 2.12821 R10 2.12108 0.00000 0.00000 -0.00017 -0.00017 2.12091 R11 2.81689 -0.00008 0.00000 -0.00149 -0.00156 2.81533 R12 2.12807 -0.00001 0.00000 -0.00025 -0.00025 2.12782 R13 2.12098 0.00003 0.00000 0.00079 0.00084 2.12182 R14 2.63255 -0.00010 0.00000 -0.00094 -0.00093 2.63162 R15 4.08664 0.00001 0.00000 -0.00421 -0.00424 4.08240 R16 2.08314 0.00000 0.00000 0.00041 0.00041 2.08355 R17 4.53404 0.00002 0.00000 -0.00496 -0.00499 4.52905 R18 2.07987 0.00000 0.00000 0.00017 0.00017 2.08004 R19 2.81428 -0.00002 0.00000 -0.00095 -0.00095 2.81333 R20 2.66153 -0.00001 0.00000 0.00063 0.00057 2.66210 R21 2.06541 -0.00003 0.00000 -0.00111 -0.00110 2.06431 R22 2.66255 0.00000 0.00000 0.00029 0.00029 2.66284 R23 2.30654 -0.00001 0.00000 0.00002 0.00002 2.30656 R24 2.66254 -0.00001 0.00000 -0.00025 -0.00024 2.66230 R25 2.81434 -0.00002 0.00000 0.00003 0.00004 2.81437 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06514 0.00005 0.00000 0.00182 0.00183 2.06696 R28 4.22032 -0.00002 0.00000 -0.01486 -0.01479 4.20553 A1 2.06343 -0.00002 0.00000 -0.00153 -0.00157 2.06186 A2 2.10711 0.00001 0.00000 0.00074 0.00076 2.10787 A3 2.09997 0.00001 0.00000 0.00136 0.00137 2.10134 A4 2.09304 -0.00001 0.00000 -0.00215 -0.00215 2.09089 A5 1.68869 0.00000 0.00000 0.00238 0.00242 1.69111 A6 2.09404 0.00000 0.00000 -0.00074 -0.00075 2.09329 A7 2.15920 -0.00001 0.00000 0.00287 0.00284 2.16204 A8 1.65485 0.00001 0.00000 0.00179 0.00171 1.65656 A9 2.02906 0.00000 0.00000 0.00130 0.00132 2.03038 A10 1.44805 0.00001 0.00000 -0.00448 -0.00452 1.44353 A11 1.71102 0.00000 0.00000 -0.00011 -0.00011 1.71092 A12 1.42441 0.00000 0.00000 0.00624 0.00627 1.43068 A13 1.98197 0.00001 0.00000 -0.00073 -0.00088 1.98110 A14 1.87547 -0.00001 0.00000 -0.00092 -0.00085 1.87461 A15 1.92126 0.00000 0.00000 0.00155 0.00157 1.92282 A16 1.90381 0.00000 0.00000 -0.00019 -0.00016 1.90365 A17 1.91895 0.00000 0.00000 -0.00001 0.00005 1.91899 A18 1.85769 0.00000 0.00000 0.00034 0.00032 1.85800 A19 1.98203 0.00000 0.00000 0.00074 0.00065 1.98268 A20 1.90380 -0.00001 0.00000 -0.00036 -0.00035 1.90345 A21 1.91904 0.00000 0.00000 -0.00197 -0.00186 1.91718 A22 1.87533 0.00000 0.00000 0.00179 0.00184 1.87717 A23 1.92127 0.00001 0.00000 -0.00018 -0.00026 1.92101 A24 1.85766 0.00000 0.00000 0.00003 0.00003 1.85769 A25 2.09310 -0.00001 0.00000 0.00192 0.00194 2.09504 A26 1.65545 0.00001 0.00000 -0.00143 -0.00152 1.65393 A27 2.02894 0.00001 0.00000 -0.00053 -0.00053 2.02840 A28 1.44916 0.00001 0.00000 0.00426 0.00419 1.45335 A29 1.68832 0.00000 0.00000 -0.00154 -0.00150 1.68681 A30 2.09403 0.00000 0.00000 -0.00103 -0.00103 2.09300 A31 2.15878 0.00001 0.00000 -0.00134 -0.00137 2.15741 A32 1.71101 0.00000 0.00000 0.00212 0.00214 1.71315 A33 1.42388 0.00000 0.00000 -0.00409 -0.00405 1.41983 A34 2.06316 0.00003 0.00000 0.00119 0.00113 2.06429 A35 2.10018 -0.00001 0.00000 -0.00070 -0.00068 2.09950 A36 2.10720 -0.00001 0.00000 -0.00070 -0.00067 2.10652 A37 1.74505 0.00001 0.00000 -0.00508 -0.00503 1.74002 A38 1.87772 -0.00001 0.00000 0.00175 0.00166 1.87937 A39 1.54697 0.00000 0.00000 0.00052 0.00054 1.54751 A40 1.86756 0.00000 0.00000 0.00007 0.00008 1.86764 A41 2.10324 0.00000 0.00000 0.00187 0.00185 2.10510 A42 2.20175 0.00000 0.00000 -0.00068 -0.00066 2.20109 A43 1.90268 0.00000 0.00000 0.00017 0.00015 1.90283 A44 2.35205 0.00000 0.00000 0.00002 0.00003 2.35208 A45 2.02842 0.00000 0.00000 -0.00020 -0.00019 2.02823 A46 1.88434 0.00000 0.00000 -0.00012 -0.00012 1.88421 A47 1.90274 0.00000 0.00000 0.00011 0.00010 1.90283 A48 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A49 2.35200 0.00000 0.00000 -0.00010 -0.00009 2.35191 A50 1.87746 0.00000 0.00000 -0.00195 -0.00202 1.87543 A51 1.74598 0.00000 0.00000 0.00780 0.00785 1.75382 A52 1.54663 -0.00001 0.00000 -0.00108 -0.00108 1.54555 A53 1.86742 0.00001 0.00000 -0.00026 -0.00026 1.86716 A54 2.20181 0.00000 0.00000 0.00022 0.00021 2.20202 A55 2.10322 0.00000 0.00000 -0.00206 -0.00205 2.10117 A56 1.74389 0.00000 0.00000 0.01086 0.01069 1.75459 A57 1.12189 0.00001 0.00000 -0.00020 -0.00022 1.12167 A58 1.12221 0.00000 0.00000 0.00008 0.00008 1.12228 A59 0.96370 -0.00001 0.00000 0.00197 0.00194 0.96564 A60 1.82510 -0.00001 0.00000 -0.01280 -0.01302 1.81208 D1 0.58783 0.00000 0.00000 0.00295 0.00292 0.59075 D2 -1.14945 -0.00001 0.00000 -0.00012 -0.00007 -1.14952 D3 -2.95315 -0.00001 0.00000 -0.00127 -0.00126 -2.95441 D4 -1.19884 -0.00001 0.00000 0.00890 0.00895 -1.18989 D5 -2.72361 0.00000 0.00000 0.00685 0.00680 -2.71680 D6 1.82230 0.00000 0.00000 0.00378 0.00381 1.82611 D7 0.01860 0.00000 0.00000 0.00263 0.00263 0.02122 D8 1.77291 0.00000 0.00000 0.01280 0.01284 1.78575 D9 -0.00041 0.00000 0.00000 0.00657 0.00657 0.00616 D10 2.97220 0.00001 0.00000 0.00508 0.00506 2.97726 D11 -2.97288 0.00000 0.00000 0.00275 0.00276 -2.97012 D12 -0.00027 0.00000 0.00000 0.00125 0.00126 0.00098 D13 -0.56183 0.00000 0.00000 -0.02093 -0.02091 -0.58274 D14 1.54525 0.00000 0.00000 -0.02227 -0.02225 1.52300 D15 -2.72178 0.00000 0.00000 -0.02157 -0.02153 -2.74331 D16 1.19471 0.00001 0.00000 -0.01749 -0.01747 1.17724 D17 -2.98139 0.00000 0.00000 -0.01883 -0.01881 -3.00021 D18 -0.96524 0.00000 0.00000 -0.01813 -0.01810 -0.98333 D19 2.96478 0.00001 0.00000 -0.01644 -0.01645 2.94833 D20 -1.21132 0.00000 0.00000 -0.01778 -0.01779 -1.22911 D21 0.80483 0.00000 0.00000 -0.01708 -0.01707 0.78776 D22 1.62065 0.00000 0.00000 -0.02084 -0.02086 1.59979 D23 -2.55545 0.00000 0.00000 -0.02219 -0.02221 -2.57766 D24 -0.53930 0.00000 0.00000 -0.02148 -0.02149 -0.56079 D25 -0.94365 0.00000 0.00000 -0.01503 -0.01502 -0.95868 D26 1.00322 0.00000 0.00000 -0.01648 -0.01648 0.98674 D27 -3.05127 0.00000 0.00000 -0.01664 -0.01663 -3.06790 D28 -3.05438 0.00001 0.00000 -0.01357 -0.01356 -3.06794 D29 -1.10751 0.00001 0.00000 -0.01503 -0.01502 -1.12253 D30 1.12120 0.00000 0.00000 -0.01518 -0.01517 1.10603 D31 1.17973 0.00000 0.00000 -0.01525 -0.01525 1.16449 D32 3.12661 0.00000 0.00000 -0.01671 -0.01670 3.10990 D33 -0.92788 0.00000 0.00000 -0.01686 -0.01685 -0.94473 D34 0.10790 0.00000 0.00000 -0.01972 -0.01974 0.08816 D35 -2.01199 0.00000 0.00000 -0.01466 -0.01463 -2.02661 D36 2.21253 0.00000 0.00000 -0.01569 -0.01566 2.19686 D37 -0.00036 0.00000 0.00000 0.02713 0.02714 0.02678 D38 2.09055 0.00000 0.00000 0.02963 0.02965 2.12020 D39 -2.16170 -0.00001 0.00000 0.02834 0.02844 -2.13326 D40 -2.09141 0.00000 0.00000 0.02891 0.02891 -2.06250 D41 -0.00050 0.00000 0.00000 0.03141 0.03142 0.03091 D42 2.03044 0.00000 0.00000 0.03013 0.03020 2.06064 D43 2.16085 0.00000 0.00000 0.02862 0.02859 2.18944 D44 -2.03143 0.00000 0.00000 0.03112 0.03110 -2.00033 D45 -0.00049 0.00000 0.00000 0.02983 0.02989 0.02940 D46 0.56227 0.00000 0.00000 -0.01981 -0.01983 0.54244 D47 -1.19421 0.00000 0.00000 -0.01752 -0.01752 -1.21174 D48 -2.96456 0.00000 0.00000 -0.01907 -0.01905 -2.98362 D49 -1.62042 -0.00001 0.00000 -0.02133 -0.02131 -1.64173 D50 -1.54474 0.00001 0.00000 -0.02105 -0.02107 -1.56581 D51 2.98196 0.00000 0.00000 -0.01876 -0.01876 2.96320 D52 1.21161 0.00000 0.00000 -0.02032 -0.02030 1.19132 D53 2.55575 0.00000 0.00000 -0.02258 -0.02255 2.53320 D54 2.72239 0.00000 0.00000 -0.02199 -0.02200 2.70040 D55 0.96591 0.00000 0.00000 -0.01970 -0.01969 0.94622 D56 -0.80443 0.00000 0.00000 -0.02126 -0.02123 -0.82566 D57 0.53971 -0.00001 0.00000 -0.02352 -0.02348 0.51623 D58 1.60635 0.00001 0.00000 0.02245 0.02244 1.62880 D59 -0.58995 0.00000 0.00000 0.02304 0.02313 -0.56683 D60 -2.61712 0.00000 0.00000 0.02100 0.02106 -2.59606 D61 -0.58741 0.00000 0.00000 0.00188 0.00192 -0.58549 D62 2.72387 -0.00001 0.00000 0.00338 0.00344 2.72731 D63 1.15036 0.00000 0.00000 -0.00030 -0.00036 1.15000 D64 -1.82154 0.00000 0.00000 0.00119 0.00116 -1.82038 D65 2.95382 0.00000 0.00000 0.00098 0.00098 2.95480 D66 -0.01808 0.00000 0.00000 0.00248 0.00249 -0.01559 D67 1.20056 0.00000 0.00000 0.00845 0.00840 1.20896 D68 -1.77134 0.00000 0.00000 0.00995 0.00991 -1.76143 D69 1.10598 -0.00001 0.00000 -0.01512 -0.01510 1.09088 D70 3.05300 0.00000 0.00000 -0.01282 -0.01281 3.04019 D71 -1.12259 -0.00001 0.00000 -0.01452 -0.01449 -1.13708 D72 -1.00485 0.00000 0.00000 -0.01654 -0.01654 -1.02139 D73 0.94217 0.00001 0.00000 -0.01425 -0.01426 0.92792 D74 3.04977 0.00000 0.00000 -0.01595 -0.01593 3.03383 D75 -3.12813 0.00000 0.00000 -0.01559 -0.01560 3.13945 D76 -1.18111 0.00001 0.00000 -0.01329 -0.01331 -1.19442 D77 0.92648 0.00000 0.00000 -0.01499 -0.01499 0.91149 D78 2.01096 0.00000 0.00000 -0.01397 -0.01398 1.99698 D79 -0.29981 0.00000 0.00000 0.01134 0.01139 -0.28842 D80 -0.10967 0.00000 0.00000 -0.01899 -0.01896 -0.12863 D81 -2.42043 0.00000 0.00000 0.00632 0.00640 -2.41403 D82 -2.21382 0.00000 0.00000 -0.01462 -0.01464 -2.22846 D83 1.75860 0.00000 0.00000 0.01069 0.01073 1.76933 D84 1.94947 -0.00001 0.00000 -0.00758 -0.00763 1.94184 D85 -1.20216 -0.00001 0.00000 -0.00908 -0.00912 -1.21128 D86 -0.00532 0.00000 0.00000 -0.00747 -0.00745 -0.01277 D87 3.12623 0.00000 0.00000 -0.00897 -0.00894 3.11729 D88 -2.68719 -0.00001 0.00000 -0.00962 -0.00964 -2.69682 D89 0.44436 0.00000 0.00000 -0.01112 -0.01113 0.43323 D90 0.00082 0.00000 0.00000 0.01950 0.01949 0.02030 D91 -1.86206 0.00000 0.00000 0.01163 0.01159 -1.85047 D92 1.77294 -0.00001 0.00000 0.01659 0.01652 1.78946 D93 1.86282 0.00001 0.00000 0.01452 0.01454 1.87735 D94 -0.00006 0.00000 0.00000 0.00665 0.00664 0.00658 D95 -2.64824 0.00000 0.00000 0.01161 0.01157 -2.63667 D96 -1.77195 0.00001 0.00000 0.01772 0.01775 -1.75420 D97 2.64836 0.00001 0.00000 0.00985 0.00985 2.65821 D98 0.00017 0.00000 0.00000 0.01481 0.01478 0.01496 D99 -1.75916 -0.00001 0.00000 0.00544 0.00538 -1.75379 D100 1.93571 -0.00002 0.00000 0.00244 0.00234 1.93804 D101 0.00871 0.00000 0.00000 0.00509 0.00506 0.01377 D102 -3.12494 0.00000 0.00000 0.00627 0.00624 -3.11869 D103 -0.00875 0.00000 0.00000 -0.00093 -0.00091 -0.00966 D104 3.12489 0.00000 0.00000 -0.00109 -0.00106 3.12383 D105 -1.94942 0.00000 0.00000 -0.00468 -0.00464 -1.95405 D106 0.00542 0.00000 0.00000 -0.00377 -0.00377 0.00164 D107 2.68710 0.00001 0.00000 -0.00767 -0.00763 2.67947 D108 1.20222 0.00000 0.00000 -0.00448 -0.00445 1.19777 D109 -3.12613 0.00000 0.00000 -0.00357 -0.00359 -3.12972 D110 -0.44444 0.00001 0.00000 -0.00746 -0.00745 -0.45189 D111 -1.93512 0.00001 0.00000 0.00325 0.00334 -1.93179 D112 -1.25784 0.00000 0.00000 0.02026 0.02022 -1.23762 D113 1.76003 0.00000 0.00000 0.00825 0.00830 1.76833 D114 2.43732 -0.00001 0.00000 0.02526 0.02518 2.46250 D115 0.40633 -0.00001 0.00000 -0.01513 -0.01522 0.39112 D116 -0.35176 -0.00001 0.00000 -0.03389 -0.03386 -0.38561 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.048115 0.001800 NO RMS Displacement 0.012901 0.001200 NO Predicted change in Energy=-4.797622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366100 -0.645000 0.535823 2 6 0 1.356095 -1.360823 -0.134111 3 6 0 2.738611 -0.812889 -0.215938 4 6 0 2.785935 0.707432 -0.293770 5 6 0 1.442891 1.349669 -0.236336 6 6 0 0.413937 0.750364 0.485750 7 6 0 0.800310 -0.761009 -2.136131 8 6 0 -0.630554 -1.172093 -2.132916 9 8 0 -1.439832 -0.018876 -2.160618 10 6 0 -0.592205 1.105755 -2.199755 11 6 0 0.824494 0.646720 -2.183229 12 1 0 -0.512932 -1.157404 0.955453 13 1 0 1.253381 -2.450472 -0.265753 14 1 0 3.290328 -1.151516 0.705617 15 1 0 3.280144 -1.258242 -1.092319 16 1 0 3.388071 1.101379 0.572313 17 1 0 3.325163 1.024797 -1.226099 18 1 0 1.411307 2.432125 -0.443563 19 1 0 -0.427625 1.348788 0.866833 20 1 0 1.570858 -1.431491 -2.523449 21 8 0 -1.217351 -2.242316 -2.122387 22 8 0 -1.142364 2.194280 -2.246939 23 1 0 1.611433 1.264343 -2.625549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393308 0.000000 3 C 2.494422 1.489389 0.000000 4 C 2.893596 2.519447 1.523047 0.000000 5 C 2.394664 2.713808 2.521104 1.489810 0.000000 6 C 1.397082 2.393534 2.887947 2.497172 1.392596 7 C 2.709491 2.162581 2.728890 3.081123 2.911545 8 C 2.897122 2.824467 3.892956 4.311319 3.775642 9 O 3.305181 3.704695 4.676711 4.676511 3.726375 10 C 3.386279 3.761219 4.325628 3.899137 2.838331 11 C 3.044982 2.917485 3.108784 2.724150 2.160311 12 H 1.100611 2.172968 3.473238 3.990074 3.395736 13 H 2.165531 1.102367 2.211349 3.510251 3.804977 14 H 2.972625 2.119012 1.126199 2.169994 3.249035 15 H 3.393901 2.151894 1.122337 2.178485 3.302939 16 H 3.490484 3.269618 2.169691 1.125994 2.121153 17 H 3.827356 3.280374 2.177512 1.122821 2.151307 18 H 3.394165 3.805951 3.513355 2.210566 1.102566 19 H 2.171349 3.394929 3.983754 3.476392 2.171592 20 H 3.380704 2.400010 2.659120 3.320071 3.603070 21 O 3.482071 3.369406 4.618165 5.298222 4.851436 22 O 4.252145 4.831676 5.313191 4.632183 3.382223 23 H 3.897528 3.628217 3.375151 2.669607 2.396670 6 7 8 9 10 6 C 0.000000 7 C 3.050868 0.000000 8 C 3.412362 1.488749 0.000000 9 O 3.321364 2.360000 1.409116 0.000000 10 C 2.889734 2.329798 2.279152 1.408829 0.000000 11 C 2.702360 1.408725 2.329760 2.360234 1.489302 12 H 2.172392 3.382252 3.090643 3.444603 3.883750 13 H 3.393343 2.560834 2.944446 4.093479 4.448967 14 H 3.455303 3.798449 4.840559 5.645582 5.348881 15 H 3.839264 2.736121 4.047693 4.995545 4.670116 16 H 2.996027 4.183380 5.351289 5.659729 4.850462 17 H 3.388360 3.223685 4.614796 4.966665 4.037367 18 H 2.164877 3.665271 4.473645 4.133362 2.976160 19 H 1.100710 3.869996 3.923585 3.472827 3.080603 20 H 3.892844 1.092384 2.250781 3.345352 3.349811 21 O 4.291808 2.503081 1.220581 2.234870 3.406813 22 O 3.460427 3.538361 3.406966 2.234725 1.220568 23 H 3.373182 2.235956 3.347449 3.342608 2.249994 11 12 13 14 15 11 C 0.000000 12 H 3.859391 0.000000 13 H 3.667868 2.506638 0.000000 14 H 4.202312 3.811462 2.603843 0.000000 15 H 3.293810 4.311724 2.492466 1.801130 0.000000 16 H 3.790997 4.524016 4.227872 2.258950 2.889716 17 H 2.704143 4.924647 4.158370 2.910168 2.287399 18 H 2.560948 4.306351 4.888385 4.206402 4.187152 19 H 3.370991 2.509209 4.306148 4.483379 4.937857 20 H 2.234227 4.064488 2.497259 3.669037 2.236025 21 O 3.538271 3.338614 3.097570 5.432000 4.717722 22 O 2.503504 4.678171 5.589133 6.289729 5.728144 23 H 1.093790 4.816779 4.415505 4.444292 3.390992 16 17 18 19 20 16 H 0.000000 17 H 1.801141 0.000000 18 H 2.590461 2.501155 0.000000 19 H 3.835035 4.309148 2.504482 0.000000 20 H 4.393340 3.285431 4.390775 4.818495 0.000000 21 O 6.296953 5.666727 5.619492 4.738685 2.931279 22 O 5.446784 4.729546 3.135279 3.304736 4.536986 23 H 3.661875 2.225469 2.482907 4.044950 2.698071 21 22 23 21 O 0.000000 22 O 4.438977 0.000000 23 H 4.533414 2.931131 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840921 -0.675363 -1.445877 2 6 0 -1.294410 -1.353159 -0.316166 3 6 0 -2.401658 -0.778128 0.497235 4 6 0 -2.399829 0.744430 0.535761 5 6 0 -1.313376 1.360294 -0.276559 6 6 0 -0.854724 0.721507 -1.425869 7 6 0 0.275122 -0.704930 1.022911 8 6 0 1.465965 -1.141756 0.243522 9 8 0 2.154189 -0.003056 -0.220504 10 6 0 1.468303 1.137394 0.241808 11 6 0 0.279366 0.703783 1.026941 12 1 0 -0.340013 -1.215699 -2.263478 13 1 0 -1.134751 -2.440149 -0.225747 14 1 0 -3.370577 -1.133650 0.046541 15 1 0 -2.367652 -1.187664 1.541631 16 1 0 -3.380939 1.123588 0.133859 17 1 0 -2.333859 1.098761 1.599164 18 1 0 -1.173731 2.447623 -0.158805 19 1 0 -0.365022 1.293148 -2.228976 20 1 0 -0.151881 -1.349686 1.794442 21 8 0 1.950296 -2.222269 -0.052676 22 8 0 1.951488 2.216701 -0.060541 23 1 0 -0.132390 1.348276 1.808903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580296 0.8579810 0.6508996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6332117828 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003651 -0.000205 -0.000579 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) = -0.514862819629E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201777 0.000041422 0.000149105 2 6 -0.000821198 -0.000510299 -0.000013742 3 6 0.000617664 0.000311554 -0.000045042 4 6 0.000845283 -0.000204161 -0.000170551 5 6 -0.000049089 0.000523284 -0.000460353 6 6 -0.000895135 -0.000246295 0.000395310 7 6 -0.000081630 0.000209563 0.000258237 8 6 -0.000161296 -0.000038484 0.000038634 9 8 0.000009024 -0.000050476 -0.000082008 10 6 -0.000109723 0.000076251 -0.000026459 11 6 0.000566498 0.000380993 -0.000116569 12 1 -0.000011706 0.000063386 -0.000101428 13 1 0.000023378 -0.000035428 -0.000063124 14 1 0.000081361 -0.000034389 -0.000014436 15 1 -0.000020642 0.000006090 -0.000037784 16 1 -0.000020808 0.000035650 0.000041177 17 1 -0.000023497 0.000111832 0.000179832 18 1 0.000008715 -0.000064953 -0.000036108 19 1 0.000011819 0.000022241 0.000047677 20 1 0.000156089 -0.000228610 -0.000256091 21 8 -0.000013330 -0.000023050 0.000106734 22 8 0.000000235 -0.000001229 -0.000012592 23 1 -0.000313790 -0.000344892 0.000219583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895135 RMS 0.000267387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814566 RMS 0.000107481 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 25 31 32 36 37 40 41 42 43 47 48 49 50 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04172 0.00081 0.00269 0.00752 0.00802 Eigenvalues --- 0.00846 0.01001 0.01188 0.01467 0.01693 Eigenvalues --- 0.01873 0.01938 0.02123 0.02259 0.02458 Eigenvalues --- 0.02565 0.03070 0.03083 0.03254 0.03375 Eigenvalues --- 0.03474 0.03500 0.03707 0.03871 0.03954 Eigenvalues --- 0.04146 0.04457 0.05111 0.05731 0.06806 Eigenvalues --- 0.07151 0.07965 0.09649 0.09914 0.10089 Eigenvalues --- 0.11108 0.13840 0.13955 0.15761 0.21808 Eigenvalues --- 0.25928 0.26399 0.27360 0.28844 0.29602 Eigenvalues --- 0.31374 0.32042 0.32290 0.32967 0.33372 Eigenvalues --- 0.34370 0.35555 0.35821 0.36218 0.36605 Eigenvalues --- 0.37516 0.39450 0.42861 0.50650 0.52642 Eigenvalues --- 0.64207 1.16285 1.173861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 A57 1 0.48946 0.40469 0.21652 0.17528 0.16187 D97 D5 D96 D88 A39 1 0.15579 -0.15486 0.15038 -0.14210 -0.13340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 -0.09307 -0.00018 -0.04172 2 R2 -0.03013 0.07152 0.00014 0.00081 3 R3 -0.00339 0.00243 -0.00005 0.00269 4 R4 0.01877 -0.01915 0.00000 0.00752 5 R5 -0.35529 0.48946 0.00012 0.00802 6 R6 0.00766 -0.00825 0.00009 0.00846 7 R7 -0.04056 0.17528 -0.00001 0.01001 8 R8 -0.01236 0.00594 -0.00005 0.01188 9 R9 -0.00336 0.00340 0.00003 0.01467 10 R10 -0.00151 -0.00184 0.00005 0.01693 11 R11 0.00287 -0.02342 0.00006 0.01873 12 R12 -0.00326 0.00441 -0.00009 0.01938 13 R13 -0.01162 0.01130 -0.00011 0.02123 14 R14 0.04989 -0.09685 0.00000 0.02259 15 R15 -0.35972 0.40469 0.00001 0.02458 16 R16 0.00758 -0.00850 -0.00001 0.02565 17 R17 -0.03345 0.21652 -0.00002 0.03070 18 R18 -0.00343 0.00523 -0.00001 0.03083 19 R19 0.01502 0.00589 0.00000 0.03254 20 R20 0.09760 -0.08764 -0.00003 0.03375 21 R21 0.01323 -0.02879 -0.00002 0.03474 22 R22 -0.01424 -0.00594 -0.00003 0.03500 23 R23 -0.00040 -0.00225 -0.00005 0.03707 24 R24 -0.01509 0.00215 -0.00010 0.03871 25 R25 0.01320 0.01321 -0.00008 0.03954 26 R26 -0.00039 -0.00255 -0.00003 0.04146 27 R27 0.01933 -0.04390 -0.00004 0.04457 28 R28 0.18980 0.07495 0.00002 0.05111 29 A1 -0.01411 0.01497 -0.00005 0.05731 30 A2 -0.00507 0.01773 0.00013 0.06806 31 A3 0.02588 -0.03559 0.00001 0.07151 32 A4 -0.03519 0.02204 0.00004 0.07965 33 A5 0.02922 -0.06440 0.00013 0.09649 34 A6 -0.01734 0.03818 0.00014 0.09914 35 A7 0.03904 -0.09312 0.00004 0.10089 36 A8 0.06569 -0.05270 -0.00012 0.11108 37 A9 -0.00608 0.00009 -0.00012 0.13840 38 A10 0.06013 -0.03173 -0.00002 0.13955 39 A11 0.05530 -0.03686 -0.00002 0.15761 40 A12 0.04782 -0.02721 -0.00018 0.21808 41 A13 -0.01420 0.02489 -0.00008 0.25928 42 A14 0.00771 -0.01544 0.00000 0.26399 43 A15 -0.00469 -0.00194 0.00061 0.27360 44 A16 0.00340 -0.02447 -0.00004 0.28844 45 A17 0.00360 0.00961 -0.00028 0.29602 46 A18 0.00564 0.00517 0.00030 0.31374 47 A19 -0.00585 0.01303 -0.00033 0.32042 48 A20 0.00378 -0.01118 0.00002 0.32290 49 A21 0.01136 0.00523 -0.00008 0.32967 50 A22 0.00350 -0.01177 0.00008 0.33372 51 A23 -0.01819 0.01637 0.00023 0.34370 52 A24 0.00624 -0.01423 -0.00001 0.35555 53 A25 -0.03205 0.01747 -0.00023 0.35821 54 A26 0.06801 -0.03862 -0.00001 0.36218 55 A27 -0.00973 0.00783 0.00003 0.36605 56 A28 0.05594 -0.02047 0.00009 0.37516 57 A29 0.03194 -0.03689 -0.00016 0.39450 58 A30 -0.01673 0.02341 0.00083 0.42861 59 A31 0.04339 -0.07301 0.00065 0.50650 60 A32 0.05193 -0.05079 0.00011 0.52642 61 A33 0.04783 -0.02785 0.00041 0.64207 62 A34 -0.01786 0.03021 -0.00002 1.16285 63 A35 0.02766 -0.04361 0.00005 1.17386 64 A36 -0.00252 0.01004 0.000001000.00000 65 A37 -0.00563 -0.02125 0.000001000.00000 66 A38 0.00755 -0.00962 0.000001000.00000 67 A39 0.14523 -0.13340 0.000001000.00000 68 A40 -0.02540 0.02270 0.000001000.00000 69 A41 0.01493 0.01706 0.000001000.00000 70 A42 -0.06663 0.04590 0.000001000.00000 71 A43 0.02116 -0.00782 0.000001000.00000 72 A44 -0.01327 0.00479 0.000001000.00000 73 A45 -0.00797 0.00313 0.000001000.00000 74 A46 0.00521 -0.01433 0.000001000.00000 75 A47 0.01872 0.00155 0.000001000.00000 76 A48 -0.00677 -0.00104 0.000001000.00000 77 A49 -0.01205 -0.00049 0.000001000.00000 78 A50 0.00863 -0.01481 0.000001000.00000 79 A51 -0.01621 0.00127 0.000001000.00000 80 A52 0.14940 -0.06687 0.000001000.00000 81 A53 -0.01973 -0.00157 0.000001000.00000 82 A54 -0.06778 0.03975 0.000001000.00000 83 A55 0.01093 0.00507 0.000001000.00000 84 A56 -0.03007 0.02502 0.000001000.00000 85 A57 -0.15480 0.16187 0.000001000.00000 86 A58 -0.15992 0.10314 0.000001000.00000 87 A59 -0.02333 -0.03453 0.000001000.00000 88 A60 -0.11600 0.05319 0.000001000.00000 89 D1 0.11235 -0.13177 0.000001000.00000 90 D2 0.02546 -0.03605 0.000001000.00000 91 D3 -0.05358 0.03756 0.000001000.00000 92 D4 0.02773 -0.03708 0.000001000.00000 93 D5 0.16030 -0.15486 0.000001000.00000 94 D6 0.07341 -0.05914 0.000001000.00000 95 D7 -0.00563 0.01447 0.000001000.00000 96 D8 0.07568 -0.06017 0.000001000.00000 97 D9 -0.00379 0.01505 0.000001000.00000 98 D10 0.04370 -0.00587 0.000001000.00000 99 D11 -0.04852 0.03280 0.000001000.00000 100 D12 -0.00103 0.01188 0.000001000.00000 101 D13 -0.10227 0.11975 0.000001000.00000 102 D14 -0.10151 0.09384 0.000001000.00000 103 D15 -0.09298 0.09036 0.000001000.00000 104 D16 -0.03566 0.01721 0.000001000.00000 105 D17 -0.03490 -0.00870 0.000001000.00000 106 D18 -0.02637 -0.01218 0.000001000.00000 107 D19 0.06009 -0.05201 0.000001000.00000 108 D20 0.06085 -0.07793 0.000001000.00000 109 D21 0.06938 -0.08141 0.000001000.00000 110 D22 -0.02825 -0.00390 0.000001000.00000 111 D23 -0.02749 -0.02982 0.000001000.00000 112 D24 -0.01896 -0.03330 0.000001000.00000 113 D25 0.03419 0.00168 0.000001000.00000 114 D26 0.00643 0.01484 0.000001000.00000 115 D27 -0.00746 0.01061 0.000001000.00000 116 D28 0.05250 0.00039 0.000001000.00000 117 D29 0.02473 0.01355 0.000001000.00000 118 D30 0.01085 0.00932 0.000001000.00000 119 D31 0.03592 0.01732 0.000001000.00000 120 D32 0.00816 0.03047 0.000001000.00000 121 D33 -0.00573 0.02624 0.000001000.00000 122 D34 -0.00692 0.00787 0.000001000.00000 123 D35 -0.01612 0.02705 0.000001000.00000 124 D36 0.01439 0.01375 0.000001000.00000 125 D37 -0.00842 -0.00328 0.000001000.00000 126 D38 -0.00513 -0.01763 0.000001000.00000 127 D39 0.01096 -0.03821 0.000001000.00000 128 D40 -0.01139 0.01729 0.000001000.00000 129 D41 -0.00809 0.00295 0.000001000.00000 130 D42 0.00800 -0.01764 0.000001000.00000 131 D43 -0.02218 0.01973 0.000001000.00000 132 D44 -0.01888 0.00538 0.000001000.00000 133 D45 -0.00279 -0.01520 0.000001000.00000 134 D46 0.11630 -0.10944 0.000001000.00000 135 D47 0.04401 -0.04629 0.000001000.00000 136 D48 -0.04820 0.02972 0.000001000.00000 137 D49 0.03841 -0.01477 0.000001000.00000 138 D50 0.11278 -0.09534 0.000001000.00000 139 D51 0.04049 -0.03219 0.000001000.00000 140 D52 -0.05172 0.04382 0.000001000.00000 141 D53 0.03489 -0.00067 0.000001000.00000 142 D54 0.11298 -0.08051 0.000001000.00000 143 D55 0.04069 -0.01735 0.000001000.00000 144 D56 -0.05152 0.05866 0.000001000.00000 145 D57 0.03509 0.01417 0.000001000.00000 146 D58 -0.01887 -0.00442 0.000001000.00000 147 D59 -0.00657 -0.03640 0.000001000.00000 148 D60 -0.00488 -0.02298 0.000001000.00000 149 D61 -0.11335 0.10554 0.000001000.00000 150 D62 -0.16410 0.13199 0.000001000.00000 151 D63 -0.02098 0.04157 0.000001000.00000 152 D64 -0.07173 0.06801 0.000001000.00000 153 D65 0.05588 -0.03530 0.000001000.00000 154 D66 0.00514 -0.00886 0.000001000.00000 155 D67 -0.02810 0.03650 0.000001000.00000 156 D68 -0.07885 0.06295 0.000001000.00000 157 D69 -0.01054 0.01498 0.000001000.00000 158 D70 -0.03607 0.00898 0.000001000.00000 159 D71 0.00369 0.00086 0.000001000.00000 160 D72 0.00416 0.01051 0.000001000.00000 161 D73 -0.02137 0.00450 0.000001000.00000 162 D74 0.01839 -0.00361 0.000001000.00000 163 D75 0.00213 0.00656 0.000001000.00000 164 D76 -0.02340 0.00056 0.000001000.00000 165 D77 0.01636 -0.00756 0.000001000.00000 166 D78 0.03078 -0.01153 0.000001000.00000 167 D79 -0.01009 -0.00901 0.000001000.00000 168 D80 0.01874 0.00140 0.000001000.00000 169 D81 -0.02213 0.00392 0.000001000.00000 170 D82 -0.00264 0.00733 0.000001000.00000 171 D83 -0.04351 0.00985 0.000001000.00000 172 D84 -0.00501 0.02474 0.000001000.00000 173 D85 -0.01477 0.03660 0.000001000.00000 174 D86 -0.00317 0.03671 0.000001000.00000 175 D87 -0.01293 0.04857 0.000001000.00000 176 D88 0.16641 -0.14210 0.000001000.00000 177 D89 0.15665 -0.13024 0.000001000.00000 178 D90 -0.00681 -0.01250 0.000001000.00000 179 D91 0.01624 -0.00708 0.000001000.00000 180 D92 0.16629 -0.09443 0.000001000.00000 181 D93 -0.02077 -0.03084 0.000001000.00000 182 D94 0.00228 -0.02543 0.000001000.00000 183 D95 0.15233 -0.11278 0.000001000.00000 184 D96 -0.17381 0.15038 0.000001000.00000 185 D97 -0.15077 0.15579 0.000001000.00000 186 D98 -0.00072 0.06844 0.000001000.00000 187 D99 -0.08149 0.10299 0.000001000.00000 188 D100 0.10472 -0.10350 0.000001000.00000 189 D101 0.00283 -0.03302 0.000001000.00000 190 D102 0.01064 -0.04244 0.000001000.00000 191 D103 -0.00116 0.01691 0.000001000.00000 192 D104 -0.01188 0.01874 0.000001000.00000 193 D105 0.00262 0.02246 0.000001000.00000 194 D106 -0.00088 0.00625 0.000001000.00000 195 D107 -0.16678 0.09958 0.000001000.00000 196 D108 0.01608 0.02015 0.000001000.00000 197 D109 0.01258 0.00394 0.000001000.00000 198 D110 -0.15332 0.09727 0.000001000.00000 199 D111 -0.10934 0.06043 0.000001000.00000 200 D112 -0.17604 0.05326 0.000001000.00000 201 D113 0.07075 -0.03772 0.000001000.00000 202 D114 0.00404 -0.04489 0.000001000.00000 203 D115 0.01712 0.00782 0.000001000.00000 204 D116 0.15565 -0.05598 0.000001000.00000 RFO step: Lambda0=8.189819029D-07 Lambda=-3.68122068D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260915 RMS(Int)= 0.00011751 Iteration 2 RMS(Cart)= 0.00013400 RMS(Int)= 0.00003996 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00016 0.00000 -0.00052 -0.00049 2.63248 R2 2.64010 0.00002 0.00000 0.00028 0.00032 2.64042 R3 2.07985 -0.00006 0.00000 0.00004 0.00004 2.07989 R4 2.81454 0.00081 0.00000 0.00213 0.00213 2.81667 R5 4.08669 -0.00005 0.00000 -0.00020 -0.00023 4.08645 R6 2.08317 0.00004 0.00000 0.00000 0.00000 2.08317 R7 4.53536 0.00005 0.00000 -0.00103 -0.00102 4.53434 R8 2.87814 0.00006 0.00000 -0.00012 -0.00013 2.87801 R9 2.12821 0.00004 0.00000 -0.00015 -0.00015 2.12806 R10 2.12091 0.00002 0.00000 0.00017 0.00017 2.12108 R11 2.81533 0.00059 0.00000 0.00141 0.00135 2.81668 R12 2.12782 0.00003 0.00000 0.00022 0.00022 2.12804 R13 2.12182 -0.00015 0.00000 -0.00077 -0.00072 2.12110 R14 2.63162 0.00079 0.00000 0.00083 0.00084 2.63247 R15 4.08240 -0.00005 0.00000 0.00380 0.00377 4.08617 R16 2.08355 -0.00006 0.00000 -0.00037 -0.00037 2.08318 R17 4.52905 -0.00015 0.00000 0.00478 0.00475 4.53380 R18 2.08004 0.00002 0.00000 -0.00015 -0.00015 2.07989 R19 2.81333 0.00015 0.00000 0.00089 0.00088 2.81421 R20 2.66210 0.00015 0.00000 -0.00040 -0.00045 2.66166 R21 2.06431 0.00026 0.00000 0.00097 0.00098 2.06529 R22 2.66284 -0.00001 0.00000 -0.00029 -0.00029 2.66256 R23 2.30656 0.00003 0.00000 -0.00003 -0.00003 2.30654 R24 2.66230 0.00006 0.00000 0.00021 0.00022 2.66252 R25 2.81437 0.00013 0.00000 -0.00011 -0.00011 2.81426 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06696 -0.00031 0.00000 -0.00163 -0.00162 2.06534 R28 4.20553 0.00016 0.00000 0.01181 0.01188 4.21740 A1 2.06186 0.00018 0.00000 0.00142 0.00139 2.06325 A2 2.10787 -0.00006 0.00000 -0.00070 -0.00069 2.10718 A3 2.10134 -0.00013 0.00000 -0.00122 -0.00121 2.10013 A4 2.09089 0.00002 0.00000 0.00209 0.00208 2.09297 A5 1.69111 0.00000 0.00000 -0.00247 -0.00243 1.68867 A6 2.09329 -0.00001 0.00000 0.00063 0.00062 2.09391 A7 2.16204 0.00006 0.00000 -0.00279 -0.00282 2.15922 A8 1.65656 -0.00006 0.00000 -0.00130 -0.00138 1.65518 A9 2.03038 0.00000 0.00000 -0.00128 -0.00126 2.02912 A10 1.44353 -0.00007 0.00000 0.00487 0.00483 1.44836 A11 1.71092 0.00002 0.00000 0.00015 0.00015 1.71107 A12 1.43068 -0.00002 0.00000 -0.00624 -0.00621 1.42447 A13 1.98110 -0.00004 0.00000 0.00099 0.00086 1.98196 A14 1.87461 0.00005 0.00000 0.00075 0.00081 1.87543 A15 1.92282 -0.00001 0.00000 -0.00149 -0.00147 1.92135 A16 1.90365 0.00001 0.00000 0.00011 0.00014 1.90379 A17 1.91899 0.00001 0.00000 -0.00014 -0.00009 1.91890 A18 1.85800 -0.00002 0.00000 -0.00026 -0.00028 1.85772 A19 1.98268 -0.00003 0.00000 -0.00057 -0.00065 1.98203 A20 1.90345 0.00004 0.00000 0.00031 0.00032 1.90376 A21 1.91718 0.00005 0.00000 0.00157 0.00167 1.91885 A22 1.87717 0.00000 0.00000 -0.00169 -0.00165 1.87552 A23 1.92101 -0.00007 0.00000 0.00033 0.00026 1.92127 A24 1.85769 0.00002 0.00000 0.00001 0.00002 1.85771 A25 2.09504 0.00007 0.00000 -0.00195 -0.00193 2.09311 A26 1.65393 -0.00004 0.00000 0.00133 0.00124 1.65517 A27 2.02840 -0.00006 0.00000 0.00064 0.00064 2.02904 A28 1.45335 -0.00004 0.00000 -0.00450 -0.00456 1.44879 A29 1.68681 0.00001 0.00000 0.00171 0.00175 1.68856 A30 2.09300 0.00000 0.00000 0.00088 0.00088 2.09388 A31 2.15741 -0.00005 0.00000 0.00173 0.00170 2.15911 A32 1.71315 -0.00001 0.00000 -0.00201 -0.00199 1.71116 A33 1.41983 0.00003 0.00000 0.00421 0.00425 1.42407 A34 2.06429 -0.00020 0.00000 -0.00095 -0.00101 2.06328 A35 2.09950 0.00010 0.00000 0.00058 0.00061 2.10011 A36 2.10652 0.00009 0.00000 0.00060 0.00063 2.10715 A37 1.74002 -0.00005 0.00000 0.00534 0.00539 1.74542 A38 1.87937 0.00006 0.00000 -0.00161 -0.00171 1.87767 A39 1.54751 -0.00001 0.00000 -0.00069 -0.00067 1.54684 A40 1.86764 0.00001 0.00000 -0.00017 -0.00016 1.86748 A41 2.10510 0.00001 0.00000 -0.00178 -0.00180 2.10329 A42 2.20109 -0.00002 0.00000 0.00061 0.00063 2.20172 A43 1.90283 -0.00002 0.00000 -0.00007 -0.00009 1.90274 A44 2.35208 0.00001 0.00000 -0.00006 -0.00005 2.35203 A45 2.02823 0.00001 0.00000 0.00014 0.00015 2.02838 A46 1.88421 0.00005 0.00000 0.00011 0.00011 1.88432 A47 1.90283 0.00001 0.00000 -0.00009 -0.00010 1.90273 A48 2.02840 -0.00001 0.00000 -0.00001 0.00000 2.02840 A49 2.35191 -0.00001 0.00000 0.00010 0.00011 2.35202 A50 1.87543 0.00002 0.00000 0.00212 0.00205 1.87748 A51 1.75382 -0.00001 0.00000 -0.00784 -0.00779 1.74603 A52 1.54555 0.00002 0.00000 0.00113 0.00113 1.54668 A53 1.86716 -0.00006 0.00000 0.00030 0.00030 1.86746 A54 2.20202 0.00004 0.00000 -0.00029 -0.00028 2.20174 A55 2.10117 0.00001 0.00000 0.00200 0.00201 2.10319 A56 1.75459 -0.00001 0.00000 -0.00977 -0.00993 1.74466 A57 1.12167 -0.00005 0.00000 0.00034 0.00032 1.12199 A58 1.12228 0.00004 0.00000 -0.00020 -0.00020 1.12208 A59 0.96564 0.00008 0.00000 -0.00160 -0.00162 0.96401 A60 1.81208 0.00011 0.00000 0.01314 0.01293 1.82501 D1 0.59075 0.00001 0.00000 -0.00291 -0.00294 0.58781 D2 -1.14952 0.00007 0.00000 -0.00036 -0.00031 -1.14983 D3 -2.95441 0.00005 0.00000 0.00084 0.00086 -2.95355 D4 -1.18989 0.00006 0.00000 -0.00942 -0.00936 -1.19925 D5 -2.71680 -0.00006 0.00000 -0.00646 -0.00650 -2.72331 D6 1.82611 0.00000 0.00000 -0.00390 -0.00388 1.82223 D7 0.02122 -0.00002 0.00000 -0.00271 -0.00271 0.01852 D8 1.78575 -0.00002 0.00000 -0.01296 -0.01293 1.77282 D9 0.00616 -0.00003 0.00000 -0.00590 -0.00590 0.00026 D10 2.97726 -0.00004 0.00000 -0.00432 -0.00434 2.97292 D11 -2.97012 0.00003 0.00000 -0.00242 -0.00240 -2.97252 D12 0.00098 0.00003 0.00000 -0.00084 -0.00084 0.00014 D13 -0.58274 0.00000 0.00000 0.01986 0.01988 -0.56286 D14 1.52300 0.00003 0.00000 0.02114 0.02116 1.54416 D15 -2.74331 0.00003 0.00000 0.02047 0.02050 -2.72281 D16 1.17724 -0.00003 0.00000 0.01661 0.01662 1.19386 D17 -3.00021 -0.00001 0.00000 0.01788 0.01789 -2.98231 D18 -0.98333 0.00000 0.00000 0.01721 0.01724 -0.96609 D19 2.94833 -0.00004 0.00000 0.01585 0.01583 2.96417 D20 -1.22911 -0.00001 0.00000 0.01712 0.01711 -1.21200 D21 0.78776 -0.00001 0.00000 0.01645 0.01646 0.80422 D22 1.59979 0.00003 0.00000 0.02006 0.02003 1.61982 D23 -2.57766 0.00006 0.00000 0.02133 0.02131 -2.55635 D24 -0.56079 0.00006 0.00000 0.02066 0.02065 -0.54013 D25 -0.95868 0.00002 0.00000 0.01511 0.01511 -0.94357 D26 0.98674 0.00003 0.00000 0.01661 0.01661 1.00334 D27 -3.06790 0.00002 0.00000 0.01665 0.01666 -3.05124 D28 -3.06794 0.00001 0.00000 0.01365 0.01366 -3.05428 D29 -1.12253 0.00003 0.00000 0.01515 0.01516 -1.10737 D30 1.10603 0.00001 0.00000 0.01519 0.01521 1.12124 D31 1.16449 0.00002 0.00000 0.01520 0.01520 1.17969 D32 3.10990 0.00003 0.00000 0.01670 0.01670 3.12660 D33 -0.94473 0.00002 0.00000 0.01674 0.01675 -0.92798 D34 0.08816 0.00003 0.00000 0.01979 0.01977 0.10793 D35 -2.02661 0.00004 0.00000 0.01450 0.01453 -2.01208 D36 2.19686 0.00002 0.00000 0.01555 0.01558 2.21245 D37 0.02678 -0.00001 0.00000 -0.02588 -0.02587 0.00091 D38 2.12020 0.00000 0.00000 -0.02819 -0.02816 2.09203 D39 -2.13326 0.00007 0.00000 -0.02711 -0.02702 -2.16028 D40 -2.06250 -0.00005 0.00000 -0.02755 -0.02756 -2.09006 D41 0.03091 -0.00004 0.00000 -0.02985 -0.02985 0.00106 D42 2.06064 0.00003 0.00000 -0.02877 -0.02870 2.03193 D43 2.18944 -0.00004 0.00000 -0.02722 -0.02725 2.16219 D44 -2.00033 -0.00003 0.00000 -0.02952 -0.02954 -2.02987 D45 0.02940 0.00004 0.00000 -0.02844 -0.02839 0.00100 D46 0.54244 0.00000 0.00000 0.01909 0.01908 0.56152 D47 -1.21174 0.00000 0.00000 0.01667 0.01666 -1.19508 D48 -2.98362 0.00004 0.00000 0.01813 0.01815 -2.96547 D49 -1.64173 0.00006 0.00000 0.02037 0.02040 -1.62133 D50 -1.56581 -0.00003 0.00000 0.02025 0.02023 -1.54558 D51 2.96320 -0.00003 0.00000 0.01782 0.01781 2.98101 D52 1.19132 0.00001 0.00000 0.01928 0.01930 1.21062 D53 2.53320 0.00004 0.00000 0.02152 0.02155 2.55476 D54 2.70040 -0.00002 0.00000 0.02100 0.02099 2.72139 D55 0.94622 -0.00002 0.00000 0.01857 0.01857 0.96479 D56 -0.82566 0.00002 0.00000 0.02003 0.02006 -0.80560 D57 0.51623 0.00005 0.00000 0.02228 0.02231 0.53854 D58 1.62880 -0.00006 0.00000 -0.02175 -0.02176 1.60703 D59 -0.56683 -0.00001 0.00000 -0.02237 -0.02230 -0.58913 D60 -2.59606 0.00001 0.00000 -0.02055 -0.02050 -2.61656 D61 -0.58549 0.00000 0.00000 -0.00225 -0.00221 -0.58770 D62 2.72731 0.00000 0.00000 -0.00383 -0.00378 2.72353 D63 1.15000 -0.00003 0.00000 -0.00007 -0.00012 1.14988 D64 -1.82038 -0.00002 0.00000 -0.00165 -0.00169 -1.82207 D65 2.95480 -0.00003 0.00000 -0.00116 -0.00117 2.95363 D66 -0.01559 -0.00003 0.00000 -0.00275 -0.00273 -0.01832 D67 1.20896 -0.00004 0.00000 -0.00891 -0.00897 1.19999 D68 -1.76143 -0.00003 0.00000 -0.01049 -0.01053 -1.77196 D69 1.09088 0.00012 0.00000 0.01524 0.01525 1.10613 D70 3.04019 0.00006 0.00000 0.01303 0.01303 3.05322 D71 -1.13708 0.00007 0.00000 0.01467 0.01469 -1.12239 D72 -1.02139 0.00005 0.00000 0.01670 0.01670 -1.00470 D73 0.92792 -0.00001 0.00000 0.01449 0.01448 0.94240 D74 3.03383 0.00000 0.00000 0.01613 0.01614 3.04997 D75 3.13945 0.00005 0.00000 0.01583 0.01582 -3.12791 D76 -1.19442 -0.00001 0.00000 0.01362 0.01360 -1.18082 D77 0.91149 0.00000 0.00000 0.01526 0.01526 0.92675 D78 1.99698 0.00005 0.00000 0.01404 0.01403 2.01101 D79 -0.28842 0.00002 0.00000 -0.01100 -0.01095 -0.29936 D80 -0.12863 0.00001 0.00000 0.01916 0.01919 -0.10944 D81 -2.41403 -0.00003 0.00000 -0.00587 -0.00580 -2.41982 D82 -2.22846 0.00000 0.00000 0.01486 0.01484 -2.21362 D83 1.76933 -0.00004 0.00000 -0.01018 -0.01014 1.75919 D84 1.94184 0.00009 0.00000 0.00721 0.00716 1.94900 D85 -1.21128 0.00008 0.00000 0.00855 0.00851 -1.20278 D86 -0.01277 0.00004 0.00000 0.00690 0.00692 -0.00585 D87 3.11729 0.00003 0.00000 0.00824 0.00826 3.12555 D88 -2.69682 0.00005 0.00000 0.00926 0.00924 -2.68758 D89 0.43323 0.00004 0.00000 0.01060 0.01059 0.44382 D90 0.02030 -0.00004 0.00000 -0.01951 -0.01952 0.00078 D91 -1.85047 -0.00001 0.00000 -0.01168 -0.01172 -1.86219 D92 1.78946 0.00002 0.00000 -0.01644 -0.01651 1.77296 D93 1.87735 -0.00007 0.00000 -0.01423 -0.01422 1.86314 D94 0.00658 -0.00004 0.00000 -0.00640 -0.00641 0.00017 D95 -2.63667 -0.00001 0.00000 -0.01115 -0.01120 -2.64787 D96 -1.75420 -0.00006 0.00000 -0.01759 -0.01755 -1.77176 D97 2.65821 -0.00003 0.00000 -0.00975 -0.00975 2.64846 D98 0.01496 -0.00001 0.00000 -0.01451 -0.01454 0.00042 D99 -1.75379 0.00007 0.00000 -0.00566 -0.00573 -1.75951 D100 1.93804 0.00006 0.00000 -0.00241 -0.00251 1.93553 D101 0.01377 -0.00003 0.00000 -0.00442 -0.00444 0.00933 D102 -3.11869 -0.00002 0.00000 -0.00548 -0.00551 -3.12420 D103 -0.00966 0.00000 0.00000 0.00042 0.00043 -0.00922 D104 3.12383 0.00001 0.00000 0.00044 0.00048 3.12431 D105 -1.95405 0.00002 0.00000 0.00467 0.00472 -1.94933 D106 0.00164 0.00002 0.00000 0.00392 0.00392 0.00556 D107 2.67947 0.00001 0.00000 0.00760 0.00763 2.68710 D108 1.19777 0.00001 0.00000 0.00464 0.00467 1.20244 D109 -3.12972 0.00001 0.00000 0.00389 0.00387 -3.12585 D110 -0.45189 0.00000 0.00000 0.00756 0.00758 -0.44431 D111 -1.93179 -0.00005 0.00000 -0.00348 -0.00339 -1.93517 D112 -1.23762 -0.00001 0.00000 -0.01978 -0.01982 -1.25744 D113 1.76833 -0.00001 0.00000 -0.00826 -0.00821 1.76012 D114 2.46250 0.00004 0.00000 -0.02457 -0.02465 2.43785 D115 0.39112 0.00009 0.00000 0.01467 0.01459 0.40570 D116 -0.38561 0.00008 0.00000 0.03293 0.03297 -0.35264 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.045812 0.001800 NO RMS Displacement 0.012609 0.001200 NO Predicted change in Energy=-1.854360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370459 -0.650748 0.537049 2 6 0 1.362670 -1.362492 -0.133417 3 6 0 2.742727 -0.806962 -0.225454 4 6 0 2.783844 0.714332 -0.284110 5 6 0 1.436057 1.349068 -0.236726 6 6 0 0.408339 0.744984 0.483997 7 6 0 0.793653 -0.769337 -2.133569 8 6 0 -0.641521 -1.166738 -2.122858 9 8 0 -1.439591 -0.006237 -2.161603 10 6 0 -0.581225 1.110050 -2.208953 11 6 0 0.830935 0.637647 -2.186924 12 1 0 -0.505800 -1.167370 0.957353 13 1 0 1.266238 -2.452990 -0.262744 14 1 0 3.308541 -1.155708 0.683597 15 1 0 3.273587 -1.238916 -1.115086 16 1 0 3.370486 1.100885 0.595980 17 1 0 3.334486 1.047237 -1.203804 18 1 0 1.398490 2.430257 -0.448478 19 1 0 -0.437743 1.338682 0.862229 20 1 0 1.554877 -1.449680 -2.523587 21 8 0 -1.238449 -2.231092 -2.098145 22 8 0 -1.120991 2.203310 -2.265705 23 1 0 1.626121 1.245337 -2.626117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.496692 1.490517 0.000000 4 C 2.891742 2.521039 1.522979 0.000000 5 C 2.394470 2.714519 2.521106 1.490525 0.000000 6 C 1.397253 2.394452 2.891578 2.496789 1.393041 7 C 2.706540 2.162457 2.727858 3.095583 2.915191 8 C 2.892309 2.830720 3.896500 4.318858 3.768700 9 O 3.312763 3.715594 4.677780 4.677778 3.716363 10 C 3.398034 3.768294 4.319475 3.896832 2.831296 11 C 3.048283 2.915509 3.096645 2.727717 2.162305 12 H 1.100629 2.172334 3.475897 3.987956 3.395452 13 H 2.165679 1.102366 2.211520 3.512195 3.805937 14 H 2.984759 2.120539 1.126119 2.169980 3.259922 15 H 3.391702 2.151871 1.122426 2.178427 3.293280 16 H 3.474456 3.260608 2.169957 1.126113 2.120615 17 H 3.833950 3.292503 2.178394 1.122439 2.151830 18 H 3.394215 3.805981 3.512307 2.211475 1.102370 19 H 2.171811 3.395458 3.987761 3.475994 2.172312 20 H 3.377666 2.399471 2.665613 3.347919 3.616191 21 O 3.468475 3.373491 4.624379 5.305194 4.841013 22 O 4.269133 4.840472 5.305910 4.625096 3.374164 23 H 3.895823 3.617144 3.349914 2.665949 2.399182 6 7 8 9 10 6 C 0.000000 7 C 3.048490 0.000000 8 C 3.398908 1.489216 0.000000 9 O 3.313364 2.360188 1.408964 0.000000 10 C 2.892143 2.329822 2.279213 1.408947 0.000000 11 C 2.706276 1.408489 2.329814 2.360194 1.489243 12 H 2.171822 3.376509 3.083199 3.456600 3.901003 13 H 3.394208 2.560861 2.958718 4.112637 4.460505 14 H 3.473275 3.796100 4.845544 5.653425 5.350774 15 H 3.834393 2.721743 4.043375 4.982845 4.644756 16 H 2.985551 4.193833 5.350737 5.653921 4.846003 17 H 3.391514 3.258870 4.642733 4.981867 4.043150 18 H 2.165653 3.666438 4.461341 4.114122 2.959981 19 H 1.100633 3.864569 3.902486 3.457754 3.083021 20 H 3.895724 1.092905 2.250511 3.343860 3.348752 21 O 4.270410 2.503482 1.220567 2.234831 3.406972 22 O 3.467914 3.538354 3.406981 2.234824 1.220567 23 H 3.377300 2.234842 3.348667 3.343770 2.250489 11 12 13 14 15 11 C 0.000000 12 H 3.864120 0.000000 13 H 3.666606 2.506307 0.000000 14 H 4.194586 3.824171 2.597981 0.000000 15 H 3.261423 4.310904 2.495979 1.800946 0.000000 16 H 3.795848 4.505681 4.218446 2.259142 2.900311 17 H 2.720672 4.931823 4.173108 2.901021 2.288684 18 H 2.560813 4.306460 4.888567 4.217705 4.174109 19 H 3.376141 2.508779 4.306494 4.504280 4.932318 20 H 2.234808 4.055001 2.490253 3.667123 2.232098 21 O 3.538347 3.317280 3.113100 5.437799 4.723271 22 O 2.503501 4.704045 5.602842 6.293023 5.699575 23 H 1.092931 4.817416 4.403711 4.421511 3.341986 16 17 18 19 20 16 H 0.000000 17 H 1.800943 0.000000 18 H 2.597477 2.496266 0.000000 19 H 3.824924 4.310817 2.506240 0.000000 20 H 4.419674 3.338177 4.402777 4.817597 0.000000 21 O 6.293064 5.697282 5.603840 4.706190 2.931599 22 O 5.438561 4.723919 3.114739 3.316381 4.535538 23 H 3.666822 2.231754 2.489570 4.054233 2.697907 21 22 23 21 O 0.000000 22 O 4.439121 0.000000 23 H 4.535425 2.931591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845908 -0.697782 -1.436399 2 6 0 -1.303215 -1.357085 -0.297638 3 6 0 -2.401776 -0.761983 0.515171 4 6 0 -2.401644 0.760996 0.516503 5 6 0 -1.303748 1.357433 -0.296240 6 6 0 -0.846340 0.699471 -1.435725 7 6 0 0.277180 -0.704210 1.026119 8 6 0 1.466827 -1.139748 0.243296 9 8 0 2.154871 -0.000240 -0.218547 10 6 0 1.467124 1.139465 0.243198 11 6 0 0.277429 0.704279 1.026195 12 1 0 -0.348584 -1.253012 -2.246197 13 1 0 -1.152795 -2.444104 -0.192878 14 1 0 -3.376178 -1.129619 0.086769 15 1 0 -2.353100 -1.145790 1.568814 16 1 0 -3.376440 1.129521 0.089780 17 1 0 -2.351844 1.142893 1.570800 18 1 0 -1.154004 2.444462 -0.190574 19 1 0 -0.349466 1.255767 -2.245073 20 1 0 -0.142570 -1.348870 1.802433 21 8 0 1.949267 -2.219771 -0.057680 22 8 0 1.949758 2.219350 -0.057961 23 1 0 -0.141770 1.349037 1.802762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578023 0.8580962 0.6509543 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6224644483 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003626 0.000173 0.000543 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) = -0.515047812199E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004532 0.000012092 0.000002168 2 6 -0.000006819 -0.000006043 -0.000006091 3 6 0.000000471 0.000011356 0.000000688 4 6 0.000014249 -0.000009877 -0.000003393 5 6 0.000003430 0.000009085 -0.000001543 6 6 -0.000015795 -0.000018009 0.000003956 7 6 -0.000017533 0.000007518 0.000001697 8 6 -0.000003650 -0.000004353 0.000001451 9 8 -0.000002220 -0.000003704 -0.000002121 10 6 0.000002593 0.000006888 0.000001372 11 6 0.000003087 0.000002293 -0.000002930 12 1 0.000000008 0.000000320 0.000000326 13 1 0.000001988 0.000000364 -0.000000938 14 1 0.000002241 0.000000693 -0.000000991 15 1 -0.000001443 0.000000812 -0.000000527 16 1 -0.000002465 0.000000651 0.000000989 17 1 0.000000800 0.000002982 0.000004295 18 1 0.000001107 -0.000001308 -0.000001902 19 1 0.000000564 0.000000256 0.000000889 20 1 0.000012599 -0.000008341 -0.000001293 21 8 -0.000002259 -0.000004437 0.000002778 22 8 -0.000000361 0.000002640 -0.000000052 23 1 0.000004878 -0.000001874 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018009 RMS 0.000005748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014100 RMS 0.000002252 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 24 25 26 30 31 36 37 38 39 40 41 42 43 47 48 49 50 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04247 0.00081 0.00238 0.00761 0.00805 Eigenvalues --- 0.00859 0.01018 0.01212 0.01464 0.01699 Eigenvalues --- 0.01803 0.01910 0.02098 0.02261 0.02411 Eigenvalues --- 0.02520 0.03003 0.03080 0.03280 0.03367 Eigenvalues --- 0.03448 0.03485 0.03699 0.03752 0.03940 Eigenvalues --- 0.04132 0.04471 0.05103 0.05701 0.06824 Eigenvalues --- 0.07105 0.07962 0.09645 0.09918 0.10082 Eigenvalues --- 0.11117 0.13847 0.13950 0.15763 0.21844 Eigenvalues --- 0.25933 0.26395 0.27436 0.28863 0.29617 Eigenvalues --- 0.31382 0.32049 0.32290 0.32965 0.33372 Eigenvalues --- 0.34363 0.35556 0.35820 0.36221 0.36611 Eigenvalues --- 0.37502 0.39448 0.42989 0.50785 0.52644 Eigenvalues --- 0.64214 1.16285 1.173881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 A57 1 0.48447 0.41691 0.22800 0.18396 0.15566 D5 D97 D96 D62 D88 1 -0.15232 0.14944 0.14493 0.13449 -0.13402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 -0.09422 0.00000 -0.04247 2 R2 -0.03032 0.07300 -0.00001 0.00081 3 R3 -0.00341 0.00241 0.00000 0.00238 4 R4 0.01907 -0.01902 0.00000 0.00761 5 R5 -0.35603 0.48447 0.00000 0.00805 6 R6 0.00770 -0.00842 0.00000 0.00859 7 R7 -0.04113 0.18396 0.00000 0.01018 8 R8 -0.01212 0.00508 0.00000 0.01212 9 R9 -0.00334 0.00334 0.00000 0.01464 10 R10 -0.00156 -0.00200 0.00000 0.01699 11 R11 0.00234 -0.02271 0.00000 0.01803 12 R12 -0.00334 0.00481 0.00000 0.01910 13 R13 -0.01043 0.00982 0.00000 0.02098 14 R14 0.04998 -0.09951 0.00000 0.02261 15 R15 -0.36196 0.41691 0.00000 0.02411 16 R16 0.00771 -0.00880 0.00000 0.02520 17 R17 -0.03561 0.22800 0.00000 0.03003 18 R18 -0.00340 0.00532 0.00000 0.03080 19 R19 0.01498 0.00656 0.00000 0.03280 20 R20 0.09785 -0.08835 0.00000 0.03367 21 R21 0.01302 -0.02911 0.00000 0.03448 22 R22 -0.01403 -0.00690 0.00000 0.03485 23 R23 -0.00040 -0.00250 0.00000 0.03699 24 R24 -0.01521 0.00259 0.00000 0.03752 25 R25 0.01310 0.01290 0.00000 0.03940 26 R26 -0.00040 -0.00270 0.00000 0.04132 27 R27 0.01942 -0.04356 0.00000 0.04471 28 R28 0.18658 0.08910 0.00000 0.05103 29 A1 -0.01456 0.01580 0.00000 0.05701 30 A2 -0.00486 0.01750 0.00000 0.06824 31 A3 0.02640 -0.03624 0.00000 0.07105 32 A4 -0.03557 0.02018 0.00000 0.07962 33 A5 0.02972 -0.06031 0.00000 0.09645 34 A6 -0.01717 0.03880 0.00000 0.09918 35 A7 0.03987 -0.08986 0.00000 0.10082 36 A8 0.06628 -0.05550 0.00000 0.11117 37 A9 -0.00581 -0.00012 0.00000 0.13847 38 A10 0.05890 -0.03546 0.00000 0.13950 39 A11 0.05561 -0.03612 0.00000 0.15763 40 A12 0.04972 -0.02449 0.00000 0.21844 41 A13 -0.01391 0.02470 -0.00001 0.25933 42 A14 0.00740 -0.01595 0.00001 0.26395 43 A15 -0.00454 -0.00160 0.00000 0.27436 44 A16 0.00318 -0.02463 0.00000 0.28863 45 A17 0.00348 0.00984 0.00000 0.29617 46 A18 0.00584 0.00551 0.00000 0.31382 47 A19 -0.00654 0.01476 0.00000 0.32049 48 A20 0.00390 -0.01285 0.00000 0.32290 49 A21 0.01171 0.00575 0.00000 0.32965 50 A22 0.00433 -0.01398 0.00000 0.33372 51 A23 -0.01849 0.01797 0.00001 0.34363 52 A24 0.00595 -0.01446 0.00000 0.35556 53 A25 -0.03161 0.01790 0.00000 0.35820 54 A26 0.06768 -0.04172 0.00000 0.36221 55 A27 -0.00994 0.00928 0.00000 0.36611 56 A28 0.05699 -0.02083 0.00000 0.37502 57 A29 0.03200 -0.03971 0.00000 0.39448 58 A30 -0.01730 0.02403 0.00001 0.42989 59 A31 0.04328 -0.07711 0.00001 0.50785 60 A32 0.05265 -0.05089 0.00001 0.52644 61 A33 0.04716 -0.02878 0.00000 0.64214 62 A34 -0.01769 0.03114 0.00000 1.16285 63 A35 0.02760 -0.04406 0.00001 1.17388 64 A36 -0.00270 0.01026 0.000001000.00000 65 A37 -0.00596 -0.02229 0.000001000.00000 66 A38 0.00796 -0.00734 0.000001000.00000 67 A39 0.14521 -0.12615 0.000001000.00000 68 A40 -0.02578 0.02278 0.000001000.00000 69 A41 0.01479 0.01615 0.000001000.00000 70 A42 -0.06663 0.04263 0.000001000.00000 71 A43 0.02131 -0.00807 0.000001000.00000 72 A44 -0.01335 0.00448 0.000001000.00000 73 A45 -0.00804 0.00367 0.000001000.00000 74 A46 0.00528 -0.01431 0.000001000.00000 75 A47 0.01850 0.00157 0.000001000.00000 76 A48 -0.00664 -0.00155 0.000001000.00000 77 A49 -0.01197 -0.00002 0.000001000.00000 78 A50 0.00811 -0.01667 0.000001000.00000 79 A51 -0.01409 0.00276 0.000001000.00000 80 A52 0.14951 -0.06678 0.000001000.00000 81 A53 -0.01934 -0.00168 0.000001000.00000 82 A54 -0.06861 0.04134 0.000001000.00000 83 A55 0.01131 0.00329 0.000001000.00000 84 A56 -0.02805 0.02311 0.000001000.00000 85 A57 -0.15485 0.15566 0.000001000.00000 86 A58 -0.16018 0.10412 0.000001000.00000 87 A59 -0.02269 -0.03694 0.000001000.00000 88 A60 -0.12178 0.05101 0.000001000.00000 89 D1 0.11372 -0.12920 0.000001000.00000 90 D2 0.02570 -0.03203 0.000001000.00000 91 D3 -0.05409 0.03812 0.000001000.00000 92 D4 0.03017 -0.02944 0.000001000.00000 93 D5 0.16281 -0.15232 0.000001000.00000 94 D6 0.07479 -0.05514 0.000001000.00000 95 D7 -0.00500 0.01500 0.000001000.00000 96 D8 0.07926 -0.05256 0.000001000.00000 97 D9 -0.00246 0.00872 0.000001000.00000 98 D10 0.04492 -0.00778 0.000001000.00000 99 D11 -0.04821 0.02635 0.000001000.00000 100 D12 -0.00084 0.00985 0.000001000.00000 101 D13 -0.10777 0.12014 0.000001000.00000 102 D14 -0.10733 0.09354 0.000001000.00000 103 D15 -0.09867 0.09038 0.000001000.00000 104 D16 -0.04005 0.02011 0.000001000.00000 105 D17 -0.03961 -0.00648 0.000001000.00000 106 D18 -0.03096 -0.00964 0.000001000.00000 107 D19 0.05623 -0.04963 0.000001000.00000 108 D20 0.05667 -0.07623 0.000001000.00000 109 D21 0.06533 -0.07939 0.000001000.00000 110 D22 -0.03337 -0.00277 0.000001000.00000 111 D23 -0.03293 -0.02936 0.000001000.00000 112 D24 -0.02427 -0.03252 0.000001000.00000 113 D25 0.03004 -0.00345 0.000001000.00000 114 D26 0.00187 0.01004 0.000001000.00000 115 D27 -0.01231 0.00592 0.000001000.00000 116 D28 0.04882 -0.00335 0.000001000.00000 117 D29 0.02064 0.01014 0.000001000.00000 118 D30 0.00647 0.00602 0.000001000.00000 119 D31 0.03194 0.01412 0.000001000.00000 120 D32 0.00377 0.02761 0.000001000.00000 121 D33 -0.01040 0.02350 0.000001000.00000 122 D34 -0.01222 0.00136 0.000001000.00000 123 D35 -0.02060 0.02533 0.000001000.00000 124 D36 0.00989 0.01190 0.000001000.00000 125 D37 -0.00184 -0.00300 0.000001000.00000 126 D38 0.00215 -0.02018 0.000001000.00000 127 D39 0.01819 -0.04176 0.000001000.00000 128 D40 -0.00444 0.01848 0.000001000.00000 129 D41 -0.00045 0.00129 0.000001000.00000 130 D42 0.01559 -0.02028 0.000001000.00000 131 D43 -0.01528 0.02047 0.000001000.00000 132 D44 -0.01129 0.00329 0.000001000.00000 133 D45 0.00476 -0.01829 0.000001000.00000 134 D46 0.11191 -0.11338 0.000001000.00000 135 D47 0.03988 -0.04529 0.000001000.00000 136 D48 -0.05301 0.03222 0.000001000.00000 137 D49 0.03363 -0.01396 0.000001000.00000 138 D50 0.10809 -0.09674 0.000001000.00000 139 D51 0.03606 -0.02865 0.000001000.00000 140 D52 -0.05683 0.04886 0.000001000.00000 141 D53 0.02981 0.00268 0.000001000.00000 142 D54 0.10829 -0.08122 0.000001000.00000 143 D55 0.03626 -0.01313 0.000001000.00000 144 D56 -0.05663 0.06438 0.000001000.00000 145 D57 0.03001 0.01819 0.000001000.00000 146 D58 -0.01331 -0.00506 0.000001000.00000 147 D59 -0.00013 -0.04085 0.000001000.00000 148 D60 0.00087 -0.02550 0.000001000.00000 149 D61 -0.11303 0.11246 0.000001000.00000 150 D62 -0.16364 0.13449 0.000001000.00000 151 D63 -0.02111 0.04339 0.000001000.00000 152 D64 -0.07172 0.06542 0.000001000.00000 153 D65 0.05658 -0.03525 0.000001000.00000 154 D66 0.00596 -0.01322 0.000001000.00000 155 D67 -0.02641 0.04080 0.000001000.00000 156 D68 -0.07702 0.06283 0.000001000.00000 157 D69 -0.01448 0.01219 0.000001000.00000 158 D70 -0.03889 0.00622 0.000001000.00000 159 D71 0.00020 -0.00302 0.000001000.00000 160 D72 -0.00040 0.00852 0.000001000.00000 161 D73 -0.02481 0.00255 0.000001000.00000 162 D74 0.01428 -0.00669 0.000001000.00000 163 D75 -0.00205 0.00464 0.000001000.00000 164 D76 -0.02646 -0.00133 0.000001000.00000 165 D77 0.01263 -0.01056 0.000001000.00000 166 D78 0.02719 -0.01599 0.000001000.00000 167 D79 -0.00728 -0.01019 0.000001000.00000 168 D80 0.01432 -0.00286 0.000001000.00000 169 D81 -0.02014 0.00294 0.000001000.00000 170 D82 -0.00658 0.00469 0.000001000.00000 171 D83 -0.04104 0.01049 0.000001000.00000 172 D84 -0.00653 0.02495 0.000001000.00000 173 D85 -0.01673 0.03600 0.000001000.00000 174 D86 -0.00475 0.03476 0.000001000.00000 175 D87 -0.01494 0.04580 0.000001000.00000 176 D88 0.16473 -0.13402 0.000001000.00000 177 D89 0.15453 -0.12297 0.000001000.00000 178 D90 -0.00256 -0.00809 0.000001000.00000 179 D91 0.01815 -0.00358 0.000001000.00000 180 D92 0.16977 -0.09059 0.000001000.00000 181 D93 -0.01688 -0.02665 0.000001000.00000 182 D94 0.00383 -0.02214 0.000001000.00000 183 D95 0.15545 -0.10915 0.000001000.00000 184 D96 -0.16999 0.14493 0.000001000.00000 185 D97 -0.14929 0.14944 0.000001000.00000 186 D98 0.00233 0.06243 0.000001000.00000 187 D99 -0.08081 0.09963 0.000001000.00000 188 D100 0.10541 -0.09598 0.000001000.00000 189 D101 0.00375 -0.03315 0.000001000.00000 190 D102 0.01190 -0.04192 0.000001000.00000 191 D103 -0.00133 0.01924 0.000001000.00000 192 D104 -0.01202 0.01966 0.000001000.00000 193 D105 0.00114 0.02032 0.000001000.00000 194 D106 -0.00174 0.00269 0.000001000.00000 195 D107 -0.16954 0.09683 0.000001000.00000 196 D108 0.01455 0.01980 0.000001000.00000 197 D109 0.01167 0.00217 0.000001000.00000 198 D110 -0.15613 0.09632 0.000001000.00000 199 D111 -0.10843 0.06222 0.000001000.00000 200 D112 -0.17188 0.05651 0.000001000.00000 201 D113 0.07358 -0.03625 0.000001000.00000 202 D114 0.01013 -0.04196 0.000001000.00000 203 D115 0.01348 0.00938 0.000001000.00000 204 D116 0.14630 -0.05568 0.000001000.00000 RFO step: Lambda0=1.380336297D-10 Lambda=-4.14531335D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047539 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00000 0.00000 2.63248 R2 2.64042 -0.00001 0.00000 -0.00001 -0.00001 2.64041 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R5 4.08645 0.00000 0.00000 -0.00005 -0.00005 4.08640 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 4.53434 0.00000 0.00000 -0.00022 -0.00022 4.53412 R8 2.87801 -0.00001 0.00000 -0.00003 -0.00003 2.87798 R9 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R10 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R11 2.81668 0.00001 0.00000 0.00001 0.00001 2.81669 R12 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R13 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R14 2.63247 0.00001 0.00000 0.00002 0.00002 2.63248 R15 4.08617 0.00000 0.00000 0.00009 0.00009 4.08625 R16 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R17 4.53380 0.00000 0.00000 0.00021 0.00021 4.53401 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.81421 0.00001 0.00000 0.00002 0.00002 2.81423 R20 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R21 2.06529 0.00001 0.00000 0.00004 0.00004 2.06533 R22 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R25 2.81426 0.00000 0.00000 -0.00002 -0.00002 2.81424 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R28 4.21740 0.00000 0.00000 0.00048 0.00048 4.21789 A1 2.06325 0.00000 0.00000 0.00002 0.00002 2.06326 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09297 0.00000 0.00000 0.00008 0.00008 2.09305 A5 1.68867 0.00000 0.00000 -0.00008 -0.00008 1.68859 A6 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A7 2.15922 0.00000 0.00000 -0.00008 -0.00008 2.15914 A8 1.65518 0.00000 0.00000 -0.00002 -0.00002 1.65516 A9 2.02912 0.00000 0.00000 -0.00006 -0.00006 2.02906 A10 1.44836 0.00000 0.00000 0.00019 0.00019 1.44855 A11 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A12 1.42447 0.00000 0.00000 -0.00021 -0.00021 1.42426 A13 1.98196 0.00000 0.00000 0.00004 0.00004 1.98200 A14 1.87543 0.00000 0.00000 0.00004 0.00004 1.87547 A15 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A16 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A18 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85770 A19 1.98203 0.00000 0.00000 -0.00003 -0.00003 1.98199 A20 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A21 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A22 1.87552 0.00000 0.00000 -0.00006 -0.00006 1.87546 A23 1.92127 0.00000 0.00000 0.00004 0.00004 1.92131 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 2.09311 0.00000 0.00000 -0.00009 -0.00009 2.09302 A26 1.65517 0.00000 0.00000 0.00005 0.00005 1.65522 A27 2.02904 0.00000 0.00000 0.00002 0.00002 2.02906 A28 1.44879 0.00000 0.00000 -0.00018 -0.00018 1.44861 A29 1.68856 0.00000 0.00000 0.00007 0.00007 1.68863 A30 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A31 2.15911 0.00000 0.00000 0.00008 0.00008 2.15919 A32 1.71116 0.00000 0.00000 -0.00006 -0.00006 1.71110 A33 1.42407 0.00000 0.00000 0.00017 0.00017 1.42425 A34 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A35 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A36 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A37 1.74542 0.00000 0.00000 0.00029 0.00029 1.74571 A38 1.87767 0.00000 0.00000 -0.00010 -0.00010 1.87757 A39 1.54684 0.00000 0.00000 -0.00011 -0.00011 1.54674 A40 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A41 2.10329 0.00000 0.00000 -0.00003 -0.00003 2.10326 A42 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A43 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A46 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A47 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A48 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A50 1.87748 0.00000 0.00000 0.00010 0.00010 1.87758 A51 1.74603 0.00000 0.00000 -0.00032 -0.00032 1.74571 A52 1.54668 0.00000 0.00000 0.00007 0.00007 1.54675 A53 1.86746 0.00000 0.00000 0.00001 0.00001 1.86747 A54 2.20174 0.00000 0.00000 -0.00004 -0.00004 2.20170 A55 2.10319 0.00000 0.00000 0.00009 0.00009 2.10327 A56 1.74466 0.00000 0.00000 -0.00040 -0.00040 1.74426 A57 1.12199 0.00000 0.00000 0.00007 0.00007 1.12206 A58 1.12208 0.00000 0.00000 -0.00005 -0.00005 1.12204 A59 0.96401 0.00000 0.00000 -0.00007 -0.00007 0.96395 A60 1.82501 0.00000 0.00000 0.00046 0.00046 1.82547 D1 0.58781 0.00000 0.00000 -0.00009 -0.00009 0.58772 D2 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D3 -2.95355 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D4 -1.19925 0.00000 0.00000 -0.00036 -0.00036 -1.19961 D5 -2.72331 0.00000 0.00000 -0.00011 -0.00011 -2.72342 D6 1.82223 0.00000 0.00000 -0.00005 -0.00005 1.82219 D7 0.01852 0.00000 0.00000 -0.00004 -0.00004 0.01847 D8 1.77282 0.00000 0.00000 -0.00038 -0.00038 1.77244 D9 0.00026 0.00000 0.00000 -0.00023 -0.00023 0.00003 D10 2.97292 0.00000 0.00000 -0.00019 -0.00019 2.97273 D11 -2.97252 0.00000 0.00000 -0.00020 -0.00020 -2.97272 D12 0.00014 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D13 -0.56286 0.00000 0.00000 0.00073 0.00073 -0.56213 D14 1.54416 0.00000 0.00000 0.00077 0.00077 1.54492 D15 -2.72281 0.00000 0.00000 0.00074 0.00074 -2.72206 D16 1.19386 0.00000 0.00000 0.00063 0.00063 1.19449 D17 -2.98231 0.00000 0.00000 0.00067 0.00067 -2.98164 D18 -0.96609 0.00000 0.00000 0.00065 0.00065 -0.96545 D19 2.96417 0.00000 0.00000 0.00064 0.00064 2.96481 D20 -1.21200 0.00000 0.00000 0.00068 0.00068 -1.21132 D21 0.80422 0.00000 0.00000 0.00066 0.00066 0.80488 D22 1.61982 0.00000 0.00000 0.00077 0.00077 1.62059 D23 -2.55635 0.00000 0.00000 0.00081 0.00081 -2.55554 D24 -0.54013 0.00000 0.00000 0.00079 0.00079 -0.53934 D25 -0.94357 0.00000 0.00000 0.00058 0.00058 -0.94299 D26 1.00334 0.00000 0.00000 0.00067 0.00067 1.00401 D27 -3.05124 0.00000 0.00000 0.00061 0.00061 -3.05063 D28 -3.05428 0.00000 0.00000 0.00052 0.00052 -3.05376 D29 -1.10737 0.00000 0.00000 0.00061 0.00061 -1.10676 D30 1.12124 0.00000 0.00000 0.00055 0.00055 1.12179 D31 1.17969 0.00000 0.00000 0.00058 0.00058 1.18027 D32 3.12660 0.00000 0.00000 0.00067 0.00067 3.12728 D33 -0.92798 0.00000 0.00000 0.00062 0.00062 -0.92736 D34 0.10793 0.00000 0.00000 0.00072 0.00072 0.10866 D35 -2.01208 0.00000 0.00000 0.00052 0.00052 -2.01157 D36 2.21245 0.00000 0.00000 0.00058 0.00058 2.21303 D37 0.00091 0.00000 0.00000 -0.00098 -0.00098 -0.00007 D38 2.09203 0.00000 0.00000 -0.00108 -0.00108 2.09096 D39 -2.16028 0.00000 0.00000 -0.00104 -0.00104 -2.16132 D40 -2.09006 0.00000 0.00000 -0.00105 -0.00105 -2.09111 D41 0.00106 0.00000 0.00000 -0.00115 -0.00115 -0.00008 D42 2.03193 0.00000 0.00000 -0.00111 -0.00111 2.03082 D43 2.16219 0.00000 0.00000 -0.00102 -0.00102 2.16117 D44 -2.02987 0.00000 0.00000 -0.00112 -0.00112 -2.03099 D45 0.00100 0.00000 0.00000 -0.00108 -0.00108 -0.00008 D46 0.56152 0.00000 0.00000 0.00074 0.00074 0.56226 D47 -1.19508 0.00000 0.00000 0.00064 0.00064 -1.19443 D48 -2.96547 0.00000 0.00000 0.00069 0.00069 -2.96479 D49 -1.62133 0.00000 0.00000 0.00078 0.00078 -1.62055 D50 -1.54558 0.00000 0.00000 0.00079 0.00079 -1.54479 D51 2.98101 0.00000 0.00000 0.00070 0.00070 2.98171 D52 1.21062 0.00000 0.00000 0.00074 0.00074 1.21135 D53 2.55476 0.00000 0.00000 0.00083 0.00083 2.55559 D54 2.72139 0.00000 0.00000 0.00081 0.00081 2.72220 D55 0.96479 0.00000 0.00000 0.00072 0.00072 0.96551 D56 -0.80560 0.00000 0.00000 0.00076 0.00076 -0.80485 D57 0.53854 0.00000 0.00000 0.00085 0.00085 0.53939 D58 1.60703 0.00000 0.00000 -0.00083 -0.00083 1.60621 D59 -0.58913 0.00000 0.00000 -0.00085 -0.00085 -0.58997 D60 -2.61656 0.00000 0.00000 -0.00079 -0.00079 -2.61735 D61 -0.58770 0.00000 0.00000 -0.00010 -0.00010 -0.58780 D62 2.72353 0.00000 0.00000 -0.00013 -0.00013 2.72339 D63 1.14988 0.00000 0.00000 -0.00001 -0.00001 1.14987 D64 -1.82207 0.00000 0.00000 -0.00005 -0.00005 -1.82212 D65 2.95363 0.00000 0.00000 -0.00004 -0.00004 2.95359 D66 -0.01832 0.00000 0.00000 -0.00007 -0.00007 -0.01840 D67 1.19999 0.00000 0.00000 -0.00037 -0.00037 1.19962 D68 -1.77196 0.00000 0.00000 -0.00040 -0.00040 -1.77237 D69 1.10613 0.00000 0.00000 0.00059 0.00059 1.10672 D70 3.05322 0.00000 0.00000 0.00050 0.00050 3.05373 D71 -1.12239 0.00000 0.00000 0.00058 0.00058 -1.12181 D72 -1.00470 0.00000 0.00000 0.00066 0.00066 -1.00404 D73 0.94240 0.00000 0.00000 0.00057 0.00057 0.94297 D74 3.04997 0.00000 0.00000 0.00065 0.00065 3.05062 D75 -3.12791 0.00000 0.00000 0.00061 0.00061 -3.12730 D76 -1.18082 0.00000 0.00000 0.00053 0.00053 -1.18029 D77 0.92675 0.00000 0.00000 0.00061 0.00061 0.92736 D78 2.01101 0.00000 0.00000 0.00056 0.00056 2.01157 D79 -0.29936 0.00000 0.00000 -0.00041 -0.00041 -0.29978 D80 -0.10944 0.00000 0.00000 0.00077 0.00077 -0.10867 D81 -2.41982 0.00000 0.00000 -0.00020 -0.00020 -2.42002 D82 -2.21362 0.00000 0.00000 0.00058 0.00058 -2.21303 D83 1.75919 0.00000 0.00000 -0.00038 -0.00038 1.75881 D84 1.94900 0.00000 0.00000 0.00019 0.00019 1.94919 D85 -1.20278 0.00000 0.00000 0.00020 0.00020 -1.20258 D86 -0.00585 0.00000 0.00000 0.00018 0.00018 -0.00567 D87 3.12555 0.00000 0.00000 0.00019 0.00019 3.12575 D88 -2.68758 0.00000 0.00000 0.00023 0.00023 -2.68735 D89 0.44382 0.00000 0.00000 0.00024 0.00024 0.44407 D90 0.00078 0.00000 0.00000 -0.00077 -0.00077 0.00002 D91 -1.86219 0.00000 0.00000 -0.00045 -0.00045 -1.86264 D92 1.77296 0.00000 0.00000 -0.00061 -0.00061 1.77235 D93 1.86314 0.00000 0.00000 -0.00048 -0.00048 1.86266 D94 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D95 -2.64787 0.00000 0.00000 -0.00033 -0.00033 -2.64820 D96 -1.77176 0.00000 0.00000 -0.00055 -0.00055 -1.77230 D97 2.64846 0.00000 0.00000 -0.00023 -0.00023 2.64823 D98 0.00042 0.00000 0.00000 -0.00039 -0.00039 0.00003 D99 -1.75951 0.00000 0.00000 -0.00027 -0.00027 -1.75978 D100 1.93553 0.00000 0.00000 -0.00021 -0.00021 1.93532 D101 0.00933 0.00000 0.00000 -0.00011 -0.00011 0.00922 D102 -3.12420 0.00000 0.00000 -0.00013 -0.00013 -3.12432 D103 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00922 D104 3.12431 0.00000 0.00000 0.00003 0.00003 3.12434 D105 -1.94933 0.00000 0.00000 0.00012 0.00012 -1.94921 D106 0.00556 0.00000 0.00000 0.00010 0.00010 0.00566 D107 2.68710 0.00000 0.00000 0.00021 0.00021 2.68731 D108 1.20244 0.00000 0.00000 0.00009 0.00009 1.20253 D109 -3.12585 0.00000 0.00000 0.00008 0.00008 -3.12578 D110 -0.44431 0.00000 0.00000 0.00018 0.00018 -0.44413 D111 -1.93517 0.00000 0.00000 -0.00017 -0.00017 -1.93534 D112 -1.25744 0.00000 0.00000 -0.00082 -0.00082 -1.25826 D113 1.76012 0.00000 0.00000 -0.00032 -0.00032 1.75980 D114 2.43785 0.00000 0.00000 -0.00097 -0.00097 2.43688 D115 0.40570 0.00000 0.00000 0.00054 0.00054 0.40624 D116 -0.35264 0.00000 0.00000 0.00128 0.00128 -0.35136 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.065842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 1.5026 1.5026 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3973 1.3439 1.3439 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1006 1.0937 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 1.5368 1.5368 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1625 2.2023 1.5357 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1024 1.1181 1.1181 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3995 1.4742 2.184 -DE/DX = 0.0 ! ! R8 R(3,4) 1.523 1.5263 1.5263 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 1.1193 1.1193 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1224 1.1192 1.1192 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4905 1.5368 1.5368 -DE/DX = 0.0 ! ! R12 R(4,16) 1.1261 1.1193 1.1193 -DE/DX = 0.0 ! ! R13 R(4,17) 1.1224 1.1193 1.1193 -DE/DX = 0.0 ! ! R14 R(5,6) 1.393 1.5026 1.5026 -DE/DX = 0.0 ! ! R15 R(5,11) 2.1623 2.1956 1.5357 -DE/DX = 0.0 ! ! R16 R(5,18) 1.1024 1.1181 1.1181 -DE/DX = 0.0 ! ! R17 R(5,23) 2.3992 1.4351 2.1838 -DE/DX = 0.0 ! ! R18 R(6,19) 1.1006 1.0937 1.0937 -DE/DX = 0.0 ! ! R19 R(7,8) 1.4892 1.5111 1.5111 -DE/DX = 0.0 ! ! R20 R(7,11) 1.4085 1.5485 1.5485 -DE/DX = 0.0 ! ! R21 R(7,20) 1.0929 1.1213 1.1213 -DE/DX = 0.0 ! ! R22 R(8,9) 1.409 1.3979 1.3979 -DE/DX = 0.0 ! ! R23 R(8,21) 1.2206 1.2198 1.2198 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4089 1.3979 1.3979 -DE/DX = 0.0 ! ! R25 R(10,11) 1.4892 1.5111 1.5111 -DE/DX = 0.0 ! ! R26 R(10,22) 1.2206 1.2198 1.2198 -DE/DX = 0.0 ! ! R27 R(11,23) 1.0929 1.1213 1.1213 -DE/DX = 0.0 ! ! R28 R(17,23) 2.2318 1.5525 2.4491 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2153 114.2735 114.2735 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.7327 119.6872 119.6872 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3287 126.0384 126.0384 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9184 107.3981 107.3981 -DE/DX = 0.0 ! ! A5 A(1,2,7) 96.7539 128.9895 108.6587 -DE/DX = 0.0 ! ! A6 A(1,2,13) 119.9724 112.2696 112.2696 -DE/DX = 0.0 ! ! A7 A(1,2,20) 123.714 152.9041 137.5303 -DE/DX = 0.0 ! ! A8 A(3,2,7) 94.835 91.9487 106.5648 -DE/DX = 0.0 ! ! A9 A(3,2,13) 116.2601 111.3606 111.3606 -DE/DX = 0.0 ! ! A10 A(3,2,20) 82.9847 72.424 91.6122 -DE/DX = 0.0 ! ! A11 A(7,2,13) 98.037 102.8459 110.364 -DE/DX = 0.0 ! ! A12 A(13,2,20) 81.6164 91.991 94.2952 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5577 110.0319 110.0319 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.454 108.9235 108.9235 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.0851 109.4877 109.4877 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.079 110.2799 110.2799 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.9451 110.4187 110.4187 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.4395 107.6504 107.6504 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5619 110.0358 110.0358 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.0776 110.2795 110.2795 -DE/DX = 0.0 ! ! A21 A(3,4,17) 109.9417 110.4205 110.4205 -DE/DX = 0.0 ! ! A22 A(5,4,16) 107.4596 108.9243 108.9243 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.0806 109.4886 109.4886 -DE/DX = 0.0 ! ! A24 A(16,4,17) 106.4388 107.6432 107.6432 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.9261 107.395 107.395 -DE/DX = 0.0 ! ! A26 A(4,5,11) 94.8341 90.2168 106.5641 -DE/DX = 0.0 ! ! A27 A(4,5,18) 116.2554 111.3628 111.3628 -DE/DX = 0.0 ! ! A28 A(4,5,23) 83.0094 68.0007 91.6046 -DE/DX = 0.0 ! ! A29 A(6,5,11) 96.7473 126.1334 108.659 -DE/DX = 0.0 ! ! A30 A(6,5,18) 119.9703 112.2718 112.2718 -DE/DX = 0.0 ! ! A31 A(6,5,23) 123.7079 145.596 137.536 -DE/DX = 0.0 ! ! A32 A(11,5,18) 98.0424 107.0581 110.3629 -DE/DX = 0.0 ! ! A33 A(18,5,23) 81.5933 100.4654 94.2951 -DE/DX = 0.0 ! ! A34 A(1,6,5) 118.2173 114.274 114.274 -DE/DX = 0.0 ! ! A35 A(1,6,19) 120.3274 126.0345 126.0345 -DE/DX = 0.0 ! ! A36 A(5,6,19) 120.731 119.6906 119.6906 -DE/DX = 0.0 ! ! A37 A(2,7,8) 100.0051 144.7168 113.3776 -DE/DX = 0.0 ! ! A38 A(2,7,11) 107.5823 99.8266 109.6121 -DE/DX = 0.0 ! ! A39 A(2,7,20) 88.6277 37.1953 109.5832 -DE/DX = 0.0 ! ! A40 A(8,7,11) 106.9986 104.1033 104.1033 -DE/DX = 0.0 ! ! A41 A(8,7,20) 120.5099 108.7704 108.7704 -DE/DX = 0.0 ! ! A42 A(11,7,20) 126.1491 111.3154 111.3154 -DE/DX = 0.0 ! ! A43 A(7,8,9) 109.0187 111.07 111.07 -DE/DX = 0.0 ! ! A44 A(7,8,21) 134.7613 133.1158 133.1158 -DE/DX = 0.0 ! ! A45 A(9,8,21) 116.2177 115.7974 115.7974 -DE/DX = 0.0 ! ! A46 A(8,9,10) 107.9637 109.6237 109.6237 -DE/DX = 0.0 ! ! A47 A(9,10,11) 109.0185 111.0708 111.0708 -DE/DX = 0.0 ! ! A48 A(9,10,22) 116.2185 115.8004 115.8004 -DE/DX = 0.0 ! ! A49 A(11,10,22) 134.7607 133.1127 133.1127 -DE/DX = 0.0 ! ! A50 A(5,11,7) 107.5718 107.3249 109.6073 -DE/DX = 0.0 ! ! A51 A(5,11,10) 100.0403 139.6044 113.384 -DE/DX = 0.0 ! ! A52 A(5,11,23) 88.618 35.3021 109.567 -DE/DX = 0.0 ! ! A53 A(7,11,10) 106.9977 104.1006 104.1006 -DE/DX = 0.0 ! ! A54 A(7,11,23) 126.1503 111.3248 111.3248 -DE/DX = 0.0 ! ! A55 A(10,11,23) 120.5037 108.7798 108.7798 -DE/DX = 0.0 ! ! A56 A(4,17,23) 99.9618 75.0945 90.7144 -DE/DX = 0.0 ! ! A57 A(2,20,7) 64.2851 115.4308 41.4892 -DE/DX = 0.0 ! ! A58 A(5,23,11) 64.2906 117.8566 41.4996 -DE/DX = 0.0 ! ! A59 A(5,23,17) 55.234 93.7647 55.8497 -DE/DX = 0.0 ! ! A60 A(11,23,17) 104.5655 145.4504 89.9924 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6791 57.6546 57.6546 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -65.8806 -49.7727 -57.2527 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -169.2262 -179.6085 -179.6085 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) -68.7119 -27.6237 -55.0503 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -156.0339 -122.0314 -122.0314 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) 104.4064 130.5413 123.0613 -DE/DX = 0.0 ! ! D7 D(12,1,2,13) 1.0608 0.7055 0.7055 -DE/DX = 0.0 ! ! D8 D(12,1,2,20) 101.5751 152.6903 125.2637 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 0.0148 -0.0082 -0.0082 -DE/DX = 0.0 ! ! D10 D(2,1,6,19) 170.3359 -179.6648 -179.6648 -DE/DX = 0.0 ! ! D11 D(12,1,6,5) -170.3129 179.6544 179.6544 -DE/DX = 0.0 ! ! D12 D(12,1,6,19) 0.0082 -0.0022 -0.0022 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -32.2493 -55.0494 -55.0494 -DE/DX = 0.0 ! ! D14 D(1,2,3,14) 88.4738 65.9482 65.9482 -DE/DX = 0.0 ! ! D15 D(1,2,3,15) -156.0054 -176.5787 -176.5787 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) 68.403 77.0475 61.2453 -DE/DX = 0.0 ! ! D17 D(7,2,3,14) -170.8739 -161.9549 -177.7571 -DE/DX = 0.0 ! ! D18 D(7,2,3,15) -55.3531 -44.4818 -60.284 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) 169.8343 -178.3463 -178.3463 -DE/DX = 0.0 ! ! D20 D(13,2,3,14) -69.4426 -57.3487 -57.3487 -DE/DX = 0.0 ! ! D21 D(13,2,3,15) 46.0782 60.1244 60.1244 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) 92.8088 96.5155 86.4061 -DE/DX = 0.0 ! ! D23 D(20,2,3,14) -146.4682 -142.4869 -152.5963 -DE/DX = 0.0 ! ! D24 D(20,2,3,15) -30.9473 -25.0138 -35.1232 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -54.0627 177.9039 -61.3489 -DE/DX = 0.0 ! ! D26 D(1,2,7,11) 57.4874 45.6112 54.4899 -DE/DX = 0.0 ! ! D27 D(1,2,7,20) -174.8231 158.0696 176.9249 -DE/DX = 0.0 ! ! D28 D(3,2,7,8) -174.9975 63.5443 -176.7976 -DE/DX = 0.0 ! ! D29 D(3,2,7,11) -63.4475 -68.7483 -60.9588 -DE/DX = 0.0 ! ! D30 D(3,2,7,20) 64.2421 43.7101 61.4763 -DE/DX = 0.0 ! ! D31 D(13,2,7,8) 67.5911 -48.8862 62.155 -DE/DX = 0.0 ! ! D32 D(13,2,7,11) 179.1412 178.8212 177.9938 -DE/DX = 0.0 ! ! D33 D(13,2,7,20) -53.1693 -68.7204 -59.5711 -DE/DX = 0.0 ! ! D34 D(1,2,20,7) 6.184 -39.5929 -4.3169 -DE/DX = 0.0 ! ! D35 D(3,2,20,7) -115.2839 -133.5787 -122.5962 -DE/DX = 0.0 ! ! D36 D(13,2,20,7) 126.7639 114.626 125.841 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0521 -0.0094 -0.0094 -DE/DX = 0.0 ! ! D38 D(2,3,4,16) 119.8648 120.1743 120.1743 -DE/DX = 0.0 ! ! D39 D(2,3,4,17) -123.7749 -120.9865 -120.9865 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -119.7518 -120.1899 -120.1899 -DE/DX = 0.0 ! ! D41 D(14,3,4,16) 0.0609 -0.0062 -0.0062 -DE/DX = 0.0 ! ! D42 D(14,3,4,17) 116.4213 118.833 118.833 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 123.8844 120.9629 120.9629 -DE/DX = 0.0 ! ! D44 D(15,3,4,16) -116.3029 -118.8534 -118.8534 -DE/DX = 0.0 ! ! D45 D(15,3,4,17) 0.0574 -0.0142 -0.0142 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 32.1725 55.0597 55.0597 -DE/DX = 0.0 ! ! D47 D(3,4,5,11) -68.473 -73.192 -61.2335 -DE/DX = 0.0 ! ! D48 D(3,4,5,18) -169.909 178.3587 178.3587 -DE/DX = 0.0 ! ! D49 D(3,4,5,23) -92.8955 -88.6416 -86.3968 -DE/DX = 0.0 ! ! D50 D(16,4,5,6) -88.5553 -65.9403 -65.9403 -DE/DX = 0.0 ! ! D51 D(16,4,5,11) 170.7992 165.808 177.7665 -DE/DX = 0.0 ! ! D52 D(16,4,5,18) 69.3632 57.3586 57.3586 -DE/DX = 0.0 ! ! D53 D(16,4,5,23) 146.3767 150.3583 152.6032 -DE/DX = 0.0 ! ! D54 D(17,4,5,6) 155.9239 176.5942 176.5942 -DE/DX = 0.0 ! ! D55 D(17,4,5,11) 55.2784 48.3425 60.301 -DE/DX = 0.0 ! ! D56 D(17,4,5,18) -46.1576 -60.1068 -60.1068 -DE/DX = 0.0 ! ! D57 D(17,4,5,23) 30.8559 32.8929 35.1377 -DE/DX = 0.0 ! ! D58 D(3,4,17,23) 92.0763 92.5085 90.435 -DE/DX = 0.0 ! ! D59 D(5,4,17,23) -33.7545 -28.794 -30.8674 -DE/DX = 0.0 ! ! D60 D(16,4,17,23) -149.9177 -147.06 -149.1335 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -33.673 -57.6431 -57.6431 -DE/DX = 0.0 ! ! D62 D(4,5,6,19) 156.0465 122.0373 122.0373 -DE/DX = 0.0 ! ! D63 D(11,5,6,1) 65.8833 45.8685 57.262 -DE/DX = 0.0 ! ! D64 D(11,5,6,19) -104.3972 -134.4512 -123.0576 -DE/DX = 0.0 ! ! D65 D(18,5,6,1) 169.2305 179.6179 179.6179 -DE/DX = 0.0 ! ! D66 D(18,5,6,19) -1.0499 -0.7017 -0.7017 -DE/DX = 0.0 ! ! D67 D(23,5,6,1) 68.7544 18.6314 55.0496 -DE/DX = 0.0 ! ! D68 D(23,5,6,19) -101.526 -161.6883 -125.2701 -DE/DX = 0.0 ! ! D69 D(4,5,11,7) 63.3766 69.4663 60.9661 -DE/DX = 0.0 ! ! D70 D(4,5,11,10) 174.9368 -70.0317 176.8022 -DE/DX = 0.0 ! ! D71 D(4,5,11,23) -64.3083 -33.1634 -61.467 -DE/DX = 0.0 ! ! D72 D(6,5,11,7) -57.5648 -42.4298 -54.4788 -DE/DX = 0.0 ! ! D73 D(6,5,11,10) 53.9953 178.0722 61.3573 -DE/DX = 0.0 ! ! D74 D(6,5,11,23) 174.7503 -145.0595 -176.9118 -DE/DX = 0.0 ! ! D75 D(18,5,11,7) -179.2162 -178.0637 -177.9849 -DE/DX = 0.0 ! ! D76 D(18,5,11,10) -67.656 42.4383 -62.1488 -DE/DX = 0.0 ! ! D77 D(18,5,11,23) 53.0989 79.3065 59.5821 -DE/DX = 0.0 ! ! D78 D(4,5,23,11) 115.2226 143.8442 122.6041 -DE/DX = 0.0 ! ! D79 D(4,5,23,17) -17.1523 -21.7087 -17.4351 -DE/DX = 0.0 ! ! D80 D(6,5,23,11) -6.2707 54.9501 4.3358 -DE/DX = 0.0 ! ! D81 D(6,5,23,17) -138.6456 -110.6028 -135.7034 -DE/DX = 0.0 ! ! D82 D(18,5,23,11) -126.8308 -107.1964 -125.8315 -DE/DX = 0.0 ! ! D83 D(18,5,23,17) 100.7943 87.2507 94.1292 -DE/DX = 0.0 ! ! D84 D(2,7,8,9) 111.6697 -130.1929 120.1396 -DE/DX = 0.0 ! ! D85 D(2,7,8,21) -68.914 48.2121 -61.4554 -DE/DX = 0.0 ! ! D86 D(11,7,8,9) -0.3352 1.0852 1.0852 -DE/DX = 0.0 ! ! D87 D(11,7,8,21) 179.0811 179.4902 179.4902 -DE/DX = 0.0 ! ! D88 D(20,7,8,9) -153.987 -117.6811 -117.6811 -DE/DX = 0.0 ! ! D89 D(20,7,8,21) 25.4292 60.7239 60.7239 -DE/DX = 0.0 ! ! D90 D(2,7,11,5) 0.0448 -0.431 -0.0084 -DE/DX = 0.0 ! ! D91 D(2,7,11,10) -106.6954 153.8489 -121.6021 -DE/DX = 0.0 ! ! D92 D(2,7,11,23) 101.583 36.8231 121.3721 -DE/DX = 0.0 ! ! D93 D(8,7,11,5) 106.7499 -154.2918 121.5819 -DE/DX = 0.0 ! ! D94 D(8,7,11,10) 0.0098 -0.0119 -0.0119 -DE/DX = 0.0 ! ! D95 D(8,7,11,23) -151.7119 -117.0377 -117.0377 -DE/DX = 0.0 ! ! D96 D(20,7,11,5) -101.5142 -37.28 -121.4064 -DE/DX = 0.0 ! ! D97 D(20,7,11,10) 151.7457 116.9999 116.9999 -DE/DX = 0.0 ! ! D98 D(20,7,11,23) 0.024 -0.0259 -0.0259 -DE/DX = 0.0 ! ! D99 D(8,7,20,2) -100.8126 -168.0537 -124.4516 -DE/DX = 0.0 ! ! D100 D(11,7,20,2) 110.8978 77.8128 121.4149 -DE/DX = 0.0 ! ! D101 D(7,8,9,10) 0.5347 -1.8133 -1.8133 -DE/DX = 0.0 ! ! D102 D(21,8,9,10) -179.0033 179.4798 179.4798 -DE/DX = 0.0 ! ! D103 D(8,9,10,11) -0.5285 1.8049 1.8049 -DE/DX = 0.0 ! ! D104 D(8,9,10,22) 179.0098 -179.4618 -179.4618 -DE/DX = 0.0 ! ! D105 D(9,10,11,5) -111.6886 139.1981 -120.1146 -DE/DX = 0.0 ! ! D106 D(9,10,11,7) 0.3186 -1.0644 -1.0644 -DE/DX = 0.0 ! ! D107 D(9,10,11,23) 153.9595 117.7157 117.7157 -DE/DX = 0.0 ! ! D108 D(22,10,11,5) 68.8947 -39.2396 61.4476 -DE/DX = 0.0 ! ! D109 D(22,10,11,7) -179.0981 -179.5022 -179.5022 -DE/DX = 0.0 ! ! D110 D(22,10,11,23) -25.4571 -60.7221 -60.7221 -DE/DX = 0.0 ! ! D111 D(7,11,23,5) -110.8773 -90.1071 -121.404 -DE/DX = 0.0 ! ! D112 D(7,11,23,17) -72.0462 63.8548 -89.296 -DE/DX = 0.0 ! ! D113 D(10,11,23,5) 100.8473 155.7521 124.4553 -DE/DX = 0.0 ! ! D114 D(10,11,23,17) 139.6784 -50.286 156.5632 -DE/DX = 0.0 ! ! D115 D(4,17,23,5) 23.2451 29.1637 24.2855 -DE/DX = 0.0 ! ! D116 D(4,17,23,11) -20.205 -127.9477 -0.9014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370459 -0.650748 0.537049 2 6 0 1.362670 -1.362492 -0.133417 3 6 0 2.742727 -0.806962 -0.225454 4 6 0 2.783844 0.714332 -0.284110 5 6 0 1.436057 1.349068 -0.236726 6 6 0 0.408339 0.744984 0.483997 7 6 0 0.793653 -0.769337 -2.133569 8 6 0 -0.641521 -1.166738 -2.122858 9 8 0 -1.439591 -0.006237 -2.161603 10 6 0 -0.581225 1.110050 -2.208953 11 6 0 0.830935 0.637647 -2.186924 12 1 0 -0.505800 -1.167370 0.957353 13 1 0 1.266238 -2.452990 -0.262744 14 1 0 3.308541 -1.155708 0.683597 15 1 0 3.273587 -1.238916 -1.115086 16 1 0 3.370486 1.100885 0.595980 17 1 0 3.334486 1.047237 -1.203804 18 1 0 1.398490 2.430257 -0.448478 19 1 0 -0.437743 1.338682 0.862229 20 1 0 1.554877 -1.449680 -2.523587 21 8 0 -1.238449 -2.231092 -2.098145 22 8 0 -1.120991 2.203310 -2.265705 23 1 0 1.626121 1.245337 -2.626117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.496692 1.490517 0.000000 4 C 2.891742 2.521039 1.522979 0.000000 5 C 2.394470 2.714519 2.521106 1.490525 0.000000 6 C 1.397253 2.394452 2.891578 2.496789 1.393041 7 C 2.706540 2.162457 2.727858 3.095583 2.915191 8 C 2.892309 2.830720 3.896500 4.318858 3.768700 9 O 3.312763 3.715594 4.677780 4.677778 3.716363 10 C 3.398034 3.768294 4.319475 3.896832 2.831296 11 C 3.048283 2.915509 3.096645 2.727717 2.162305 12 H 1.100629 2.172334 3.475897 3.987956 3.395452 13 H 2.165679 1.102366 2.211520 3.512195 3.805937 14 H 2.984759 2.120539 1.126119 2.169980 3.259922 15 H 3.391702 2.151871 1.122426 2.178427 3.293280 16 H 3.474456 3.260608 2.169957 1.126113 2.120615 17 H 3.833950 3.292503 2.178394 1.122439 2.151830 18 H 3.394215 3.805981 3.512307 2.211475 1.102370 19 H 2.171811 3.395458 3.987761 3.475994 2.172312 20 H 3.377666 2.399471 2.665613 3.347919 3.616191 21 O 3.468475 3.373491 4.624379 5.305194 4.841013 22 O 4.269133 4.840472 5.305910 4.625096 3.374164 23 H 3.895823 3.617144 3.349914 2.665949 2.399182 6 7 8 9 10 6 C 0.000000 7 C 3.048490 0.000000 8 C 3.398908 1.489216 0.000000 9 O 3.313364 2.360188 1.408964 0.000000 10 C 2.892143 2.329822 2.279213 1.408947 0.000000 11 C 2.706276 1.408489 2.329814 2.360194 1.489243 12 H 2.171822 3.376509 3.083199 3.456600 3.901003 13 H 3.394208 2.560861 2.958718 4.112637 4.460505 14 H 3.473275 3.796100 4.845544 5.653425 5.350774 15 H 3.834393 2.721743 4.043375 4.982845 4.644756 16 H 2.985551 4.193833 5.350737 5.653921 4.846003 17 H 3.391514 3.258870 4.642733 4.981867 4.043150 18 H 2.165653 3.666438 4.461341 4.114122 2.959981 19 H 1.100633 3.864569 3.902486 3.457754 3.083021 20 H 3.895724 1.092905 2.250511 3.343860 3.348752 21 O 4.270410 2.503482 1.220567 2.234831 3.406972 22 O 3.467914 3.538354 3.406981 2.234824 1.220567 23 H 3.377300 2.234842 3.348667 3.343770 2.250489 11 12 13 14 15 11 C 0.000000 12 H 3.864120 0.000000 13 H 3.666606 2.506307 0.000000 14 H 4.194586 3.824171 2.597981 0.000000 15 H 3.261423 4.310904 2.495979 1.800946 0.000000 16 H 3.795848 4.505681 4.218446 2.259142 2.900311 17 H 2.720672 4.931823 4.173108 2.901021 2.288684 18 H 2.560813 4.306460 4.888567 4.217705 4.174109 19 H 3.376141 2.508779 4.306494 4.504280 4.932318 20 H 2.234808 4.055001 2.490253 3.667123 2.232098 21 O 3.538347 3.317280 3.113100 5.437799 4.723271 22 O 2.503501 4.704045 5.602842 6.293023 5.699575 23 H 1.092931 4.817416 4.403711 4.421511 3.341986 16 17 18 19 20 16 H 0.000000 17 H 1.800943 0.000000 18 H 2.597477 2.496266 0.000000 19 H 3.824924 4.310817 2.506240 0.000000 20 H 4.419674 3.338177 4.402777 4.817597 0.000000 21 O 6.293064 5.697282 5.603840 4.706190 2.931599 22 O 5.438561 4.723919 3.114739 3.316381 4.535538 23 H 3.666822 2.231754 2.489570 4.054233 2.697907 21 22 23 21 O 0.000000 22 O 4.439121 0.000000 23 H 4.535425 2.931591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845908 -0.697782 -1.436399 2 6 0 -1.303215 -1.357085 -0.297638 3 6 0 -2.401776 -0.761983 0.515171 4 6 0 -2.401644 0.760996 0.516503 5 6 0 -1.303748 1.357433 -0.296240 6 6 0 -0.846340 0.699471 -1.435725 7 6 0 0.277180 -0.704210 1.026119 8 6 0 1.466827 -1.139748 0.243296 9 8 0 2.154871 -0.000240 -0.218547 10 6 0 1.467124 1.139465 0.243198 11 6 0 0.277429 0.704279 1.026195 12 1 0 -0.348584 -1.253012 -2.246197 13 1 0 -1.152795 -2.444104 -0.192878 14 1 0 -3.376178 -1.129619 0.086769 15 1 0 -2.353100 -1.145790 1.568814 16 1 0 -3.376440 1.129521 0.089780 17 1 0 -2.351844 1.142893 1.570800 18 1 0 -1.154004 2.444462 -0.190574 19 1 0 -0.349466 1.255767 -2.245073 20 1 0 -0.142570 -1.348870 1.802433 21 8 0 1.949267 -2.219771 -0.057680 22 8 0 1.949758 2.219350 -0.057961 23 1 0 -0.141770 1.349037 1.802762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578023 0.8580962 0.6509543 ********************************************************************** 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 -- -1.55277 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083404 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150333 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206923 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678885 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258659 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678896 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900619 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909906 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861289 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847290 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826734 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265274 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken charges: 1 1 C -0.150375 2 C -0.083427 3 C -0.140037 4 C -0.140039 5 C -0.083404 6 C -0.150333 7 C -0.206923 8 C 0.321115 9 O -0.258659 10 C 0.321104 11 C -0.206859 12 H 0.152719 13 H 0.138734 14 H 0.099376 15 H 0.090112 16 H 0.099381 17 H 0.090094 18 H 0.138711 19 H 0.152710 20 H 0.173266 21 O -0.265274 22 O -0.265258 23 H 0.173265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 2 C 0.055307 3 C 0.049451 4 C 0.049436 5 C 0.055307 6 C 0.002377 7 C -0.033657 8 C 0.321115 9 O -0.258659 10 C 0.321104 11 C -0.033594 21 O -0.265274 22 O -0.265258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0010 Z= 1.9277 Tot= 6.1662 N-N= 4.686224644483D+02 E-N=-8.394482415107D+02 KE=-4.711709181712D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RAM1|ZDO|C10H10O3|JL8913|08-Mar-201 6|0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity||TS opt+fr eq diels alder endo AM1 using product + TS bonds||0,1|C,0.3704594391,- 0.6507475565,0.5370488557|C,1.3626704408,-1.3624915777,-0.1334169353|C ,2.7427274163,-0.8069617591,-0.2254542443|C,2.7838444434,0.7143317811, -0.2841104419|C,1.4360570831,1.3490675923,-0.2367260541|C,0.4083393725 ,0.7449836808,0.4839974795|C,0.7936532605,-0.7693374953,-2.1335694396| C,-0.6415205059,-1.1667377681,-2.1228575729|O,-1.4395910608,-0.0062366 928,-2.1616032714|C,-0.5812248332,1.1100500981,-2.2089530148|C,0.83093 45516,0.6376471749,-2.1869241844|H,-0.5058003935,-1.1673695151,0.95735 30498|H,1.2662380627,-2.4529898234,-0.2627435307|H,3.3085414385,-1.155 7075026,0.6835971702|H,3.2735869481,-1.2389160324,-1.1150858962|H,3.37 04855216,1.1008850482,0.5959799328|H,3.3344857486,1.0472370221,-1.2038 042967|H,1.3984898719,2.4302569393,-0.4484781428|H,-0.4377432664,1.338 6817906,0.8622288331|H,1.5548767644,-1.4496797196,-2.5235872996|O,-1.2 384489123,-2.2310923879,-2.098144685|O,-1.120990579,2.2033097264,-2.26 57054099|H,1.6261207581,1.2453372768,-2.6261167213||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0515048|RMSD=4.837e-009|RMSF=5.748e-006|Dipole= 2.3391456,-0.0375934,0.6420812|PG=C01 [X(C10H10O3)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 08 15:10:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.chk" --------------------------------------------------------- TS opt+freq diels alder endo AM1 using product + TS bonds --------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3704594391,-0.6507475565,0.5370488557 C,0,1.3626704408,-1.3624915777,-0.1334169353 C,0,2.7427274163,-0.8069617591,-0.2254542443 C,0,2.7838444434,0.7143317811,-0.2841104419 C,0,1.4360570831,1.3490675923,-0.2367260541 C,0,0.4083393725,0.7449836808,0.4839974795 C,0,0.7936532605,-0.7693374953,-2.1335694396 C,0,-0.6415205059,-1.1667377681,-2.1228575729 O,0,-1.4395910608,-0.0062366928,-2.1616032714 C,0,-0.5812248332,1.1100500981,-2.2089530148 C,0,0.8309345516,0.6376471749,-2.1869241844 H,0,-0.5058003935,-1.1673695151,0.9573530498 H,0,1.2662380627,-2.4529898234,-0.2627435307 H,0,3.3085414385,-1.1557075026,0.6835971702 H,0,3.2735869481,-1.2389160324,-1.1150858962 H,0,3.3704855216,1.1008850482,0.5959799328 H,0,3.3344857486,1.0472370221,-1.2038042967 H,0,1.3984898719,2.4302569393,-0.4484781428 H,0,-0.4377432664,1.3386817906,0.8622288331 H,0,1.5548767644,-1.4496797196,-2.5235872996 O,0,-1.2384489123,-2.2310923879,-2.098144685 O,0,-1.120990579,2.2033097264,-2.2657054099 H,0,1.6261207581,1.2453372768,-2.6261167213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.1625 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.3995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.523 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.1623 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(5,23) 2.3992 calculate D2E/DX2 analytically ! ! R18 R(6,19) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(7,11) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(7,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.409 calculate D2E/DX2 analytically ! ! R23 R(8,21) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.4892 calculate D2E/DX2 analytically ! ! R26 R(10,22) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(11,23) 1.0929 calculate D2E/DX2 analytically ! ! R28 R(17,23) 2.2318 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.7327 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.3287 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9184 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 96.7539 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 119.9724 calculate D2E/DX2 analytically ! ! A7 A(1,2,20) 123.714 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 94.835 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 116.2601 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 82.9847 calculate D2E/DX2 analytically ! ! A11 A(7,2,13) 98.037 calculate D2E/DX2 analytically ! ! A12 A(13,2,20) 81.6164 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5577 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.454 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.0851 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.079 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.4395 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5619 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 109.0776 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 109.9417 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 107.4596 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 110.0806 calculate D2E/DX2 analytically ! ! A24 A(16,4,17) 106.4388 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.9261 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 94.8341 calculate D2E/DX2 analytically ! ! A27 A(4,5,18) 116.2554 calculate D2E/DX2 analytically ! ! A28 A(4,5,23) 83.0094 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 96.7473 calculate D2E/DX2 analytically ! ! A30 A(6,5,18) 119.9703 calculate D2E/DX2 analytically ! ! A31 A(6,5,23) 123.7079 calculate D2E/DX2 analytically ! ! A32 A(11,5,18) 98.0424 calculate D2E/DX2 analytically ! ! A33 A(18,5,23) 81.5933 calculate D2E/DX2 analytically ! ! A34 A(1,6,5) 118.2173 calculate D2E/DX2 analytically ! ! A35 A(1,6,19) 120.3274 calculate D2E/DX2 analytically ! ! A36 A(5,6,19) 120.731 calculate D2E/DX2 analytically ! ! A37 A(2,7,8) 100.0051 calculate D2E/DX2 analytically ! ! A38 A(2,7,11) 107.5823 calculate D2E/DX2 analytically ! ! A39 A(2,7,20) 88.6277 calculate D2E/DX2 analytically ! ! A40 A(8,7,11) 106.9986 calculate D2E/DX2 analytically ! ! A41 A(8,7,20) 120.5099 calculate D2E/DX2 analytically ! ! A42 A(11,7,20) 126.1491 calculate D2E/DX2 analytically ! ! A43 A(7,8,9) 109.0187 calculate D2E/DX2 analytically ! ! A44 A(7,8,21) 134.7613 calculate D2E/DX2 analytically ! ! A45 A(9,8,21) 116.2177 calculate D2E/DX2 analytically ! ! A46 A(8,9,10) 107.9637 calculate D2E/DX2 analytically ! ! A47 A(9,10,11) 109.0185 calculate D2E/DX2 analytically ! ! A48 A(9,10,22) 116.2185 calculate D2E/DX2 analytically ! ! A49 A(11,10,22) 134.7607 calculate D2E/DX2 analytically ! ! A50 A(5,11,7) 107.5718 calculate D2E/DX2 analytically ! ! A51 A(5,11,10) 100.0403 calculate D2E/DX2 analytically ! ! A52 A(5,11,23) 88.618 calculate D2E/DX2 analytically ! ! A53 A(7,11,10) 106.9977 calculate D2E/DX2 analytically ! ! A54 A(7,11,23) 126.1503 calculate D2E/DX2 analytically ! ! A55 A(10,11,23) 120.5037 calculate D2E/DX2 analytically ! ! A56 A(4,17,23) 99.9618 calculate D2E/DX2 analytically ! ! A57 A(2,20,7) 64.2851 calculate D2E/DX2 analytically ! ! A58 A(5,23,11) 64.2906 calculate D2E/DX2 analytically ! ! A59 A(5,23,17) 55.234 calculate D2E/DX2 analytically ! ! A60 A(11,23,17) 104.5655 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6791 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -65.8806 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -169.2262 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) -68.7119 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -156.0339 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) 104.4064 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,13) 1.0608 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,20) 101.5751 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 0.0148 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,19) 170.3359 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,5) -170.3129 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,19) 0.0082 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -32.2493 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,14) 88.4738 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,15) -156.0054 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,4) 68.403 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,14) -170.8739 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,15) -55.3531 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,4) 169.8343 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,14) -69.4426 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,15) 46.0782 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) 92.8088 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,14) -146.4682 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,15) -30.9473 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -54.0627 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,11) 57.4874 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,20) -174.8231 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,8) -174.9975 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,11) -63.4475 calculate D2E/DX2 analytically ! ! D30 D(3,2,7,20) 64.2421 calculate D2E/DX2 analytically ! ! D31 D(13,2,7,8) 67.5911 calculate D2E/DX2 analytically ! ! D32 D(13,2,7,11) 179.1412 calculate D2E/DX2 analytically ! ! D33 D(13,2,7,20) -53.1693 calculate D2E/DX2 analytically ! ! D34 D(1,2,20,7) 6.184 calculate D2E/DX2 analytically ! ! D35 D(3,2,20,7) -115.2839 calculate D2E/DX2 analytically ! ! D36 D(13,2,20,7) 126.7639 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.0521 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,16) 119.8648 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,17) -123.7749 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) -119.7518 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,16) 0.0609 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,17) 116.4213 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) 123.8844 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,16) -116.3029 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,17) 0.0574 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 32.1725 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,11) -68.473 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,18) -169.909 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,23) -92.8955 calculate D2E/DX2 analytically ! ! D50 D(16,4,5,6) -88.5553 calculate D2E/DX2 analytically ! ! D51 D(16,4,5,11) 170.7992 calculate D2E/DX2 analytically ! ! D52 D(16,4,5,18) 69.3632 calculate D2E/DX2 analytically ! ! D53 D(16,4,5,23) 146.3767 calculate D2E/DX2 analytically ! ! D54 D(17,4,5,6) 155.9239 calculate D2E/DX2 analytically ! ! D55 D(17,4,5,11) 55.2784 calculate D2E/DX2 analytically ! ! D56 D(17,4,5,18) -46.1576 calculate D2E/DX2 analytically ! ! D57 D(17,4,5,23) 30.8559 calculate D2E/DX2 analytically ! ! D58 D(3,4,17,23) 92.0763 calculate D2E/DX2 analytically ! ! D59 D(5,4,17,23) -33.7545 calculate D2E/DX2 analytically ! ! D60 D(16,4,17,23) -149.9177 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) -33.673 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,19) 156.0465 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,1) 65.8833 calculate D2E/DX2 analytically ! ! D64 D(11,5,6,19) -104.3972 calculate D2E/DX2 analytically ! ! D65 D(18,5,6,1) 169.2305 calculate D2E/DX2 analytically ! ! D66 D(18,5,6,19) -1.0499 calculate D2E/DX2 analytically ! ! D67 D(23,5,6,1) 68.7544 calculate D2E/DX2 analytically ! ! D68 D(23,5,6,19) -101.526 calculate D2E/DX2 analytically ! ! D69 D(4,5,11,7) 63.3766 calculate D2E/DX2 analytically ! ! D70 D(4,5,11,10) 174.9368 calculate D2E/DX2 analytically ! ! D71 D(4,5,11,23) -64.3083 calculate D2E/DX2 analytically ! ! D72 D(6,5,11,7) -57.5648 calculate D2E/DX2 analytically ! ! D73 D(6,5,11,10) 53.9953 calculate D2E/DX2 analytically ! ! D74 D(6,5,11,23) 174.7503 calculate D2E/DX2 analytically ! ! D75 D(18,5,11,7) -179.2162 calculate D2E/DX2 analytically ! ! D76 D(18,5,11,10) -67.656 calculate D2E/DX2 analytically ! ! D77 D(18,5,11,23) 53.0989 calculate D2E/DX2 analytically ! ! D78 D(4,5,23,11) 115.2226 calculate D2E/DX2 analytically ! ! D79 D(4,5,23,17) -17.1523 calculate D2E/DX2 analytically ! ! D80 D(6,5,23,11) -6.2707 calculate D2E/DX2 analytically ! ! D81 D(6,5,23,17) -138.6456 calculate D2E/DX2 analytically ! ! D82 D(18,5,23,11) -126.8308 calculate D2E/DX2 analytically ! ! D83 D(18,5,23,17) 100.7943 calculate D2E/DX2 analytically ! ! D84 D(2,7,8,9) 111.6697 calculate D2E/DX2 analytically ! ! D85 D(2,7,8,21) -68.914 calculate D2E/DX2 analytically ! ! D86 D(11,7,8,9) -0.3352 calculate D2E/DX2 analytically ! ! D87 D(11,7,8,21) 179.0811 calculate D2E/DX2 analytically ! ! D88 D(20,7,8,9) -153.987 calculate D2E/DX2 analytically ! ! D89 D(20,7,8,21) 25.4292 calculate D2E/DX2 analytically ! ! D90 D(2,7,11,5) 0.0448 calculate D2E/DX2 analytically ! ! D91 D(2,7,11,10) -106.6954 calculate D2E/DX2 analytically ! ! D92 D(2,7,11,23) 101.583 calculate D2E/DX2 analytically ! ! D93 D(8,7,11,5) 106.7499 calculate D2E/DX2 analytically ! ! D94 D(8,7,11,10) 0.0098 calculate D2E/DX2 analytically ! ! D95 D(8,7,11,23) -151.7119 calculate D2E/DX2 analytically ! ! D96 D(20,7,11,5) -101.5142 calculate D2E/DX2 analytically ! ! D97 D(20,7,11,10) 151.7457 calculate D2E/DX2 analytically ! ! D98 D(20,7,11,23) 0.024 calculate D2E/DX2 analytically ! ! D99 D(8,7,20,2) -100.8126 calculate D2E/DX2 analytically ! ! D100 D(11,7,20,2) 110.8978 calculate D2E/DX2 analytically ! ! D101 D(7,8,9,10) 0.5347 calculate D2E/DX2 analytically ! ! D102 D(21,8,9,10) -179.0033 calculate D2E/DX2 analytically ! ! D103 D(8,9,10,11) -0.5285 calculate D2E/DX2 analytically ! ! D104 D(8,9,10,22) 179.0098 calculate D2E/DX2 analytically ! ! D105 D(9,10,11,5) -111.6886 calculate D2E/DX2 analytically ! ! D106 D(9,10,11,7) 0.3186 calculate D2E/DX2 analytically ! ! D107 D(9,10,11,23) 153.9595 calculate D2E/DX2 analytically ! ! D108 D(22,10,11,5) 68.8947 calculate D2E/DX2 analytically ! ! D109 D(22,10,11,7) -179.0981 calculate D2E/DX2 analytically ! ! D110 D(22,10,11,23) -25.4571 calculate D2E/DX2 analytically ! ! D111 D(7,11,23,5) -110.8773 calculate D2E/DX2 analytically ! ! D112 D(7,11,23,17) -72.0462 calculate D2E/DX2 analytically ! ! D113 D(10,11,23,5) 100.8473 calculate D2E/DX2 analytically ! ! D114 D(10,11,23,17) 139.6784 calculate D2E/DX2 analytically ! ! D115 D(4,17,23,5) 23.2451 calculate D2E/DX2 analytically ! ! D116 D(4,17,23,11) -20.205 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370459 -0.650748 0.537049 2 6 0 1.362670 -1.362492 -0.133417 3 6 0 2.742727 -0.806962 -0.225454 4 6 0 2.783844 0.714332 -0.284110 5 6 0 1.436057 1.349068 -0.236726 6 6 0 0.408339 0.744984 0.483997 7 6 0 0.793653 -0.769337 -2.133569 8 6 0 -0.641521 -1.166738 -2.122858 9 8 0 -1.439591 -0.006237 -2.161603 10 6 0 -0.581225 1.110050 -2.208953 11 6 0 0.830935 0.637647 -2.186924 12 1 0 -0.505800 -1.167370 0.957353 13 1 0 1.266238 -2.452990 -0.262744 14 1 0 3.308541 -1.155708 0.683597 15 1 0 3.273587 -1.238916 -1.115086 16 1 0 3.370486 1.100885 0.595980 17 1 0 3.334486 1.047237 -1.203804 18 1 0 1.398490 2.430257 -0.448478 19 1 0 -0.437743 1.338682 0.862229 20 1 0 1.554877 -1.449680 -2.523587 21 8 0 -1.238449 -2.231092 -2.098145 22 8 0 -1.120991 2.203310 -2.265705 23 1 0 1.626121 1.245337 -2.626117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.496692 1.490517 0.000000 4 C 2.891742 2.521039 1.522979 0.000000 5 C 2.394470 2.714519 2.521106 1.490525 0.000000 6 C 1.397253 2.394452 2.891578 2.496789 1.393041 7 C 2.706540 2.162457 2.727858 3.095583 2.915191 8 C 2.892309 2.830720 3.896500 4.318858 3.768700 9 O 3.312763 3.715594 4.677780 4.677778 3.716363 10 C 3.398034 3.768294 4.319475 3.896832 2.831296 11 C 3.048283 2.915509 3.096645 2.727717 2.162305 12 H 1.100629 2.172334 3.475897 3.987956 3.395452 13 H 2.165679 1.102366 2.211520 3.512195 3.805937 14 H 2.984759 2.120539 1.126119 2.169980 3.259922 15 H 3.391702 2.151871 1.122426 2.178427 3.293280 16 H 3.474456 3.260608 2.169957 1.126113 2.120615 17 H 3.833950 3.292503 2.178394 1.122439 2.151830 18 H 3.394215 3.805981 3.512307 2.211475 1.102370 19 H 2.171811 3.395458 3.987761 3.475994 2.172312 20 H 3.377666 2.399471 2.665613 3.347919 3.616191 21 O 3.468475 3.373491 4.624379 5.305194 4.841013 22 O 4.269133 4.840472 5.305910 4.625096 3.374164 23 H 3.895823 3.617144 3.349914 2.665949 2.399182 6 7 8 9 10 6 C 0.000000 7 C 3.048490 0.000000 8 C 3.398908 1.489216 0.000000 9 O 3.313364 2.360188 1.408964 0.000000 10 C 2.892143 2.329822 2.279213 1.408947 0.000000 11 C 2.706276 1.408489 2.329814 2.360194 1.489243 12 H 2.171822 3.376509 3.083199 3.456600 3.901003 13 H 3.394208 2.560861 2.958718 4.112637 4.460505 14 H 3.473275 3.796100 4.845544 5.653425 5.350774 15 H 3.834393 2.721743 4.043375 4.982845 4.644756 16 H 2.985551 4.193833 5.350737 5.653921 4.846003 17 H 3.391514 3.258870 4.642733 4.981867 4.043150 18 H 2.165653 3.666438 4.461341 4.114122 2.959981 19 H 1.100633 3.864569 3.902486 3.457754 3.083021 20 H 3.895724 1.092905 2.250511 3.343860 3.348752 21 O 4.270410 2.503482 1.220567 2.234831 3.406972 22 O 3.467914 3.538354 3.406981 2.234824 1.220567 23 H 3.377300 2.234842 3.348667 3.343770 2.250489 11 12 13 14 15 11 C 0.000000 12 H 3.864120 0.000000 13 H 3.666606 2.506307 0.000000 14 H 4.194586 3.824171 2.597981 0.000000 15 H 3.261423 4.310904 2.495979 1.800946 0.000000 16 H 3.795848 4.505681 4.218446 2.259142 2.900311 17 H 2.720672 4.931823 4.173108 2.901021 2.288684 18 H 2.560813 4.306460 4.888567 4.217705 4.174109 19 H 3.376141 2.508779 4.306494 4.504280 4.932318 20 H 2.234808 4.055001 2.490253 3.667123 2.232098 21 O 3.538347 3.317280 3.113100 5.437799 4.723271 22 O 2.503501 4.704045 5.602842 6.293023 5.699575 23 H 1.092931 4.817416 4.403711 4.421511 3.341986 16 17 18 19 20 16 H 0.000000 17 H 1.800943 0.000000 18 H 2.597477 2.496266 0.000000 19 H 3.824924 4.310817 2.506240 0.000000 20 H 4.419674 3.338177 4.402777 4.817597 0.000000 21 O 6.293064 5.697282 5.603840 4.706190 2.931599 22 O 5.438561 4.723919 3.114739 3.316381 4.535538 23 H 3.666822 2.231754 2.489570 4.054233 2.697907 21 22 23 21 O 0.000000 22 O 4.439121 0.000000 23 H 4.535425 2.931591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845908 -0.697782 -1.436399 2 6 0 -1.303215 -1.357085 -0.297638 3 6 0 -2.401776 -0.761983 0.515171 4 6 0 -2.401644 0.760996 0.516503 5 6 0 -1.303748 1.357433 -0.296240 6 6 0 -0.846340 0.699471 -1.435725 7 6 0 0.277180 -0.704210 1.026119 8 6 0 1.466827 -1.139748 0.243296 9 8 0 2.154871 -0.000240 -0.218547 10 6 0 1.467124 1.139465 0.243198 11 6 0 0.277429 0.704279 1.026195 12 1 0 -0.348584 -1.253012 -2.246197 13 1 0 -1.152795 -2.444104 -0.192878 14 1 0 -3.376178 -1.129619 0.086769 15 1 0 -2.353100 -1.145790 1.568814 16 1 0 -3.376440 1.129521 0.089780 17 1 0 -2.351844 1.142893 1.570800 18 1 0 -1.154004 2.444462 -0.190574 19 1 0 -0.349466 1.255767 -2.245073 20 1 0 -0.142570 -1.348870 1.802433 21 8 0 1.949267 -2.219771 -0.057680 22 8 0 1.949758 2.219350 -0.057961 23 1 0 -0.141770 1.349037 1.802762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578023 0.8580962 0.6509543 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6224644483 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_v5_6.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) = -0.515047812201E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083404 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150333 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206923 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678885 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258659 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678896 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900619 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909906 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861289 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847290 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826734 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265274 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken charges: 1 1 C -0.150375 2 C -0.083427 3 C -0.140037 4 C -0.140039 5 C -0.083404 6 C -0.150333 7 C -0.206923 8 C 0.321115 9 O -0.258659 10 C 0.321104 11 C -0.206859 12 H 0.152719 13 H 0.138734 14 H 0.099376 15 H 0.090112 16 H 0.099381 17 H 0.090094 18 H 0.138711 19 H 0.152710 20 H 0.173266 21 O -0.265274 22 O -0.265258 23 H 0.173265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002344 2 C 0.055307 3 C 0.049451 4 C 0.049436 5 C 0.055307 6 C 0.002377 7 C -0.033657 8 C 0.321115 9 O -0.258659 10 C 0.321104 11 C -0.033594 21 O -0.265274 22 O -0.265258 APT charges: 1 1 C -0.189014 2 C -0.066469 3 C -0.041883 4 C -0.041910 5 C -0.066567 6 C -0.188974 7 C -0.150829 8 C 1.115061 9 O -0.809744 10 C 1.114922 11 C -0.150537 12 H 0.147453 13 H 0.098175 14 H 0.050491 15 H 0.036102 16 H 0.050508 17 H 0.036066 18 H 0.098169 19 H 0.147445 20 H 0.116808 21 O -0.711057 22 O -0.710995 23 H 0.116776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041561 2 C 0.031707 3 C 0.044711 4 C 0.044663 5 C 0.031602 6 C -0.041528 7 C -0.034021 8 C 1.115061 9 O -0.809744 10 C 1.114922 11 C -0.033761 21 O -0.711057 22 O -0.710995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0010 Z= 1.9277 Tot= 6.1662 N-N= 4.686224644483D+02 E-N=-8.394482415304D+02 KE=-4.711709181667D+01 Exact polarizability: 98.588 -0.004 121.594 0.850 0.001 82.627 Approx polarizability: 66.325 -0.005 116.029 0.816 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4043 -1.9377 -1.4174 -0.6871 -0.0104 0.4340 Low frequencies --- 0.9046 62.4262 111.7316 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5152274 23.5756495 8.9864437 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4043 62.4262 111.7316 Red. masses -- 6.7018 4.3330 6.8012 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5756 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 3 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 4 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 7 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 8 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 9 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 10 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 13 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 14 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 16 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 18 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 19 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 20 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 21 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 22 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.5965 166.3671 188.0682 Red. masses -- 7.1832 15.5202 2.2256 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9927 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 2 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 3 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 4 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 5 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 6 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 7 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 8 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 9 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 10 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 11 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 12 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 13 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 14 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 15 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 16 1 0.07 0.16 -0.11 -0.01 0.00 0.04 -0.11 -0.24 -0.37 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 18 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 19 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 20 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.7828 241.4388 340.3372 Red. masses -- 4.0736 3.2208 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6962 0.6171 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 2 6 0.10 0.00 -0.09 0.16 0.08 0.15 0.08 0.03 0.07 3 6 0.22 0.00 0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 4 6 0.22 0.00 0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 5 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 6 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 7 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 8 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 9 8 -0.07 0.00 0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 10 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 11 6 -0.02 0.00 0.07 0.00 -0.07 0.01 0.09 0.00 0.14 12 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 13 1 0.13 0.00 -0.11 0.16 0.08 0.20 0.21 0.06 0.15 14 1 0.15 0.01 0.22 0.09 0.13 -0.35 0.03 0.00 -0.33 15 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 16 1 0.15 -0.01 0.21 -0.08 0.13 0.35 0.03 0.00 -0.33 17 1 0.36 0.00 0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 18 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 19 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 20 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 0.07 0.00 0.13 21 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 23 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 10 11 12 A A A Frequencies -- 392.2945 447.5131 492.3748 Red. masses -- 10.8449 7.7051 2.1132 Frc consts -- 0.9833 0.9092 0.3018 IR Inten -- 18.4985 0.2212 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 0.08 2 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 3 6 0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 4 6 0.05 0.00 0.05 0.00 0.04 0.03 0.01 0.01 -0.01 5 6 -0.03 0.01 -0.06 0.06 0.00 0.07 0.09 -0.03 0.06 6 6 0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 7 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 8 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 9 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 10 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 11 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 12 1 0.07 0.00 -0.01 0.10 0.06 0.02 0.53 0.06 0.26 13 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 14 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 15 1 0.17 0.01 0.05 0.03 0.01 -0.04 0.14 0.04 0.02 16 1 -0.01 0.00 0.18 0.02 0.08 0.01 0.09 0.01 -0.19 17 1 0.17 -0.01 0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 18 1 -0.10 0.02 -0.12 0.02 0.02 0.02 0.13 -0.03 0.06 19 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 20 1 -0.20 0.01 0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 21 8 0.32 0.28 -0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 22 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 23 1 -0.20 -0.01 0.11 -0.08 0.18 -0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6591 583.2030 600.5810 Red. masses -- 6.4140 5.5391 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8656 0.8283 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 2 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 3 6 0.06 0.09 -0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 4 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 5 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 6 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 7 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 8 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 9 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 10 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 11 6 -0.19 -0.13 0.01 0.06 0.05 0.02 0.04 0.01 0.05 12 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 0.15 -0.19 -0.01 13 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 14 1 0.08 0.10 -0.12 0.19 0.14 -0.09 -0.16 -0.13 0.28 15 1 0.05 0.05 -0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 16 1 -0.08 0.10 0.12 -0.19 0.14 0.08 -0.16 0.13 0.28 17 1 -0.05 0.05 0.07 -0.28 0.17 0.12 0.11 0.03 0.08 18 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 19 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 0.00 20 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 21 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 22 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 23 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8431 698.3438 732.3171 Red. masses -- 7.2710 12.1310 5.8995 Frc consts -- 1.9684 3.4857 1.8641 IR Inten -- 6.6255 1.3991 5.9348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 3 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 4 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 6 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 7 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 8 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 9 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 10 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 11 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 12 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 13 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 14 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 15 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 16 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 18 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 19 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 20 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 21 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 22 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 23 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3438 800.3219 801.8168 Red. masses -- 6.3593 1.2578 1.1393 Frc consts -- 2.2408 0.4747 0.4316 IR Inten -- 2.2960 0.9878 62.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 4 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 7 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 8 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 12 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 13 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 15 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 16 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 18 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 19 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 20 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6794 895.8035 973.9884 Red. masses -- 1.5251 1.1396 1.5947 Frc consts -- 0.6953 0.5388 0.8913 IR Inten -- 1.6597 15.7558 0.1882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 2 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 3 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 4 6 0.07 -0.02 0.01 0.02 0.00 0.01 0.07 -0.03 0.01 5 6 0.02 0.08 0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 6 6 0.01 -0.04 0.08 -0.05 -0.01 -0.03 -0.10 -0.04 0.03 7 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 8 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 10 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 11 6 0.01 -0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 12 1 0.17 -0.01 0.01 0.35 0.05 0.18 -0.21 -0.05 -0.21 13 1 0.45 0.18 0.37 -0.20 -0.06 -0.19 -0.32 0.01 -0.14 14 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 15 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 16 1 0.15 -0.02 -0.20 0.01 -0.11 -0.09 0.12 -0.03 -0.14 17 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 18 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 19 1 -0.18 -0.01 -0.01 0.35 -0.05 0.18 0.21 -0.05 0.21 20 1 0.01 -0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.02 -0.06 -0.01 0.35 -0.09 0.31 -0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7456 982.8950 995.1396 Red. masses -- 1.3121 1.4266 1.9008 Frc consts -- 0.7436 0.8120 1.1090 IR Inten -- 1.7843 6.1728 0.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 -0.02 -0.06 -0.04 0.06 0.08 2 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 -0.12 0.00 3 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 0.04 -0.08 4 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 0.04 0.08 5 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 -0.12 0.00 6 6 0.05 0.00 0.00 0.11 -0.02 0.06 0.04 0.06 -0.08 7 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 -0.01 -0.04 8 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 11 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 -0.01 0.04 12 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 -0.10 0.08 0.02 13 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 0.26 -0.06 0.14 14 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 -0.11 0.13 0.14 15 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 0.24 0.06 -0.08 16 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 0.11 0.13 -0.14 17 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 -0.24 0.06 0.08 18 1 0.38 -0.05 0.23 0.19 -0.03 0.14 -0.26 -0.06 -0.14 19 1 -0.19 0.01 -0.15 -0.49 0.03 -0.26 0.10 0.08 -0.02 20 1 0.24 0.18 0.27 0.22 0.11 0.22 0.33 0.15 0.31 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 -0.33 0.15 -0.31 28 29 30 A A A Frequencies -- 1058.7287 1060.4026 1071.3755 Red. masses -- 2.1778 1.6520 1.9841 Frc consts -- 1.4383 1.0945 1.3418 IR Inten -- 1.7686 2.3200 7.1334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 2 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 3 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 4 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.02 0.00 0.04 5 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 6 6 -0.01 0.02 0.02 0.05 0.00 -0.04 0.02 0.00 0.00 7 6 0.03 0.01 -0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 8 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 9 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.16 0.00 10 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 11 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 12 1 -0.09 -0.16 0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 13 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 14 1 0.08 0.17 -0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 15 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 16 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 0.09 0.01 -0.15 17 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 18 1 -0.25 -0.09 0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 19 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 20 1 0.04 0.20 0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 21 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 1 0.05 -0.20 0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0454 1099.5444 1099.7075 Red. masses -- 1.5950 2.3388 1.7810 Frc consts -- 1.1248 1.6660 1.2690 IR Inten -- 5.1842 7.7979 13.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 0.03 0.00 0.00 -0.01 0.01 0.00 0.10 -0.08 0.03 3 6 -0.03 -0.03 0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 4 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 7 6 0.11 0.03 -0.06 -0.13 0.01 0.10 0.03 0.02 0.01 8 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 9 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.01 -0.06 0.00 10 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.02 0.00 11 6 0.10 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 0.00 12 1 0.02 0.03 -0.01 0.00 -0.03 0.02 0.14 0.34 -0.19 13 1 -0.03 -0.03 -0.16 -0.03 0.01 0.06 -0.05 -0.11 -0.16 14 1 0.05 -0.19 -0.01 0.00 0.02 0.02 -0.23 0.18 0.23 15 1 -0.06 0.05 0.05 0.00 0.02 0.00 -0.08 0.25 0.10 16 1 0.05 0.19 -0.01 -0.02 -0.04 0.05 0.23 0.18 -0.22 17 1 -0.06 -0.05 0.05 -0.01 -0.05 0.01 0.08 0.25 -0.10 18 1 -0.03 0.03 -0.16 -0.04 0.00 0.04 0.04 -0.11 0.16 19 1 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.14 0.34 0.19 20 1 -0.27 0.55 0.16 -0.42 0.43 0.29 -0.03 -0.10 -0.13 21 8 -0.02 0.05 0.02 0.04 -0.07 -0.02 0.00 0.01 0.00 22 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 23 1 -0.27 -0.55 0.16 -0.43 -0.42 0.27 -0.01 -0.14 0.15 34 35 36 A A A Frequencies -- 1165.4683 1170.7371 1182.0198 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6777 1.5617 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 2 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 3 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 4 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 5 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 6 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 13 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 14 1 -0.22 0.36 0.16 -0.16 0.50 0.07 -0.12 0.14 0.11 15 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 16 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 17 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 0.11 -0.03 18 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 19 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 20 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5368 1204.1126 1208.9499 Red. masses -- 1.4138 1.1486 3.0738 Frc consts -- 1.2026 0.9812 2.6469 IR Inten -- 1.1211 32.8653 234.2442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 3 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 4 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 5 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 6 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 8 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 9 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 10 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 11 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 12 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 13 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 14 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 16 1 0.13 0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 17 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 18 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 19 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 20 1 0.07 0.00 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4246 1306.5347 1335.6804 Red. masses -- 1.1164 2.8478 1.3215 Frc consts -- 1.0121 2.8642 1.3891 IR Inten -- 2.6938 10.9798 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 3 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 6 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 7 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 11 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 0.02 0.04 -0.03 -0.01 -0.08 0.04 0.07 0.39 -0.22 13 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 14 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 15 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 16 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 17 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 18 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 19 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 20 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 21 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4358 1391.5105 1403.8624 Red. masses -- 1.1154 7.9254 1.4342 Frc consts -- 1.2724 9.0416 1.6654 IR Inten -- 3.1350 207.0909 10.5719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 3 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 4 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 5 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 7 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 8 6 -0.01 0.00 0.01 0.34 0.22 -0.23 0.02 0.01 -0.01 9 8 0.01 0.00 0.00 -0.27 0.00 0.18 -0.01 0.00 0.01 10 6 -0.01 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 12 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 13 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 14 1 -0.07 -0.25 0.41 -0.03 -0.11 0.19 0.11 0.17 -0.42 15 1 -0.43 -0.24 -0.08 -0.21 -0.09 -0.03 0.48 0.12 0.03 16 1 0.07 -0.25 -0.41 -0.01 0.05 0.08 0.11 -0.17 -0.42 17 1 0.44 -0.24 0.08 -0.10 0.03 0.00 0.48 -0.12 0.03 18 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 19 1 0.01 -0.04 -0.03 0.00 -0.02 0.01 0.01 0.04 0.00 20 1 0.04 -0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 1 -0.03 -0.01 -0.01 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2243 1441.4208 1480.0412 Red. masses -- 2.0999 2.3168 5.6595 Frc consts -- 2.4536 2.8361 7.3042 IR Inten -- 1.5296 3.1191 98.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 2 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 3 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 4 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 5 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 6 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 12 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 13 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 14 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 15 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 16 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 17 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.04 18 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 19 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 20 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9583 1672.4935 1695.4105 Red. masses -- 4.5389 9.5413 8.4348 Frc consts -- 6.3831 15.7249 14.2847 IR Inten -- 2.8055 13.5567 18.2367 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 0.21 0.14 -0.34 3 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 4 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 5 6 -0.15 0.01 0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 6 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 7 6 -0.01 0.06 0.00 0.01 0.33 0.03 -0.02 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 12 1 0.13 0.15 -0.32 0.02 0.02 0.06 -0.04 0.30 0.00 13 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 14 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 15 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 16 1 0.05 0.09 -0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 17 1 0.10 0.13 -0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 18 1 0.19 0.05 -0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 19 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 0.04 0.30 0.00 20 1 0.01 0.01 -0.04 0.04 0.05 -0.21 0.05 0.01 0.04 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3562 2175.7889 2985.5533 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1669 35.9185 5.7043 IR Inten -- 616.7917 199.8030 0.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 8 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 18 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0718 3078.3733 3079.2645 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2887 6.3361 2.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 4 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.51 0.20 0.21 -0.33 -0.11 -0.16 -0.37 -0.13 -0.18 15 1 0.00 -0.14 0.36 0.04 -0.19 0.54 0.04 -0.19 0.55 16 1 0.51 -0.20 0.21 -0.35 0.12 -0.17 0.35 -0.12 0.17 17 1 0.00 0.14 0.36 0.04 0.20 0.57 -0.04 -0.18 -0.52 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4484 3165.4164 3179.5163 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.7043 10.4994 46.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 2 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 6 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 13 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 -0.02 0.16 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 0.02 0.16 0.02 19 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 20 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8858 3220.2554 3227.0681 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6021 6.6722 IR Inten -- 73.8680 52.8169 86.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 8 6 0.00 0.00 0.00 0.00 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 12 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 13 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 19 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 20 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 -0.28 -0.42 0.51 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.836892103.192192772.45433 X 0.99984 0.00002 -0.01763 Y -0.00002 1.00000 0.00001 Z 0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.2 (Joules/Mol) 116.08871 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.76 163.44 239.36 270.59 (Kelvin) 319.10 347.38 489.67 564.42 643.87 708.42 790.84 839.10 864.10 975.26 1004.76 1053.64 1112.67 1151.48 1153.63 1265.66 1288.86 1401.35 1411.07 1414.16 1431.78 1523.27 1525.68 1541.47 1574.09 1582.00 1582.23 1676.85 1684.43 1700.66 1728.74 1732.45 1739.41 1784.69 1879.81 1921.74 2001.96 2002.07 2019.84 2026.12 2073.88 2129.45 2222.85 2406.34 2439.31 3020.50 3130.47 4295.54 4327.94 4429.09 4430.37 4552.93 4554.32 4574.61 4589.53 4633.22 4643.03 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340053D-68 -68.468453 -157.654439 Total V=0 0.421757D+17 16.625062 38.280620 Vib (Bot) 0.351651D-82 -82.453888 -189.857094 Vib (Bot) 1 0.330700D+01 0.519434 1.196041 Vib (Bot) 2 0.183239D+01 0.263018 0.605621 Vib (Bot) 3 0.180158D+01 0.255653 0.588662 Vib (Bot) 4 0.121275D+01 0.083773 0.192895 Vib (Bot) 5 0.106493D+01 0.027323 0.062913 Vib (Bot) 6 0.891212D+00 -0.050019 -0.115173 Vib (Bot) 7 0.811601D+00 -0.090657 -0.208746 Vib (Bot) 8 0.545475D+00 -0.263225 -0.606098 Vib (Bot) 9 0.456891D+00 -0.340187 -0.783310 Vib (Bot) 10 0.383973D+00 -0.415699 -0.957183 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285602D+00 -0.544238 -1.253155 Vib (Bot) 13 0.260446D+00 -0.584282 -1.345359 Vib (Bot) 14 0.248477D+00 -0.604714 -1.392405 Vib (V=0) 0.436141D+03 2.639627 6.077966 Vib (V=0) 1 0.384458D+01 0.584849 1.346665 Vib (V=0) 2 0.239938D+01 0.380099 0.875211 Vib (V=0) 3 0.236967D+01 0.374689 0.862752 Vib (V=0) 4 0.181178D+01 0.258106 0.594311 Vib (V=0) 5 0.167647D+01 0.224396 0.516691 Vib (V=0) 6 0.152189D+01 0.182383 0.419953 Vib (V=0) 7 0.145326D+01 0.162342 0.373806 Vib (V=0) 8 0.123996D+01 0.093408 0.215080 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113042D+01 0.053242 0.122593 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004532 0.000012090 0.000002167 2 6 -0.000006819 -0.000006043 -0.000006088 3 6 0.000000471 0.000011356 0.000000686 4 6 0.000014249 -0.000009877 -0.000003392 5 6 0.000003429 0.000009085 -0.000001545 6 6 -0.000015794 -0.000018009 0.000003957 7 6 -0.000017534 0.000007519 0.000001695 8 6 -0.000003648 -0.000004355 0.000001452 9 8 -0.000002220 -0.000003704 -0.000002122 10 6 0.000002590 0.000006888 0.000001373 11 6 0.000003088 0.000002291 -0.000002930 12 1 0.000000008 0.000000320 0.000000325 13 1 0.000001988 0.000000364 -0.000000938 14 1 0.000002241 0.000000693 -0.000000991 15 1 -0.000001443 0.000000812 -0.000000527 16 1 -0.000002465 0.000000651 0.000000989 17 1 0.000000800 0.000002982 0.000004295 18 1 0.000001107 -0.000001308 -0.000001901 19 1 0.000000564 0.000000256 0.000000889 20 1 0.000012599 -0.000008341 -0.000001293 21 8 -0.000002259 -0.000004436 0.000002778 22 8 -0.000000360 0.000002640 -0.000000052 23 1 0.000004878 -0.000001874 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018009 RMS 0.000005747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014100 RMS 0.000002252 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 --- -0.05150 0.00088 0.00255 0.00665 0.00804 Eigenvalues --- 0.00818 0.00939 0.00992 0.01034 0.01275 Eigenvalues --- 0.01326 0.01492 0.01726 0.01928 0.02019 Eigenvalues --- 0.02138 0.02281 0.02735 0.02927 0.02982 Eigenvalues --- 0.03151 0.03332 0.03405 0.03527 0.03634 Eigenvalues --- 0.03952 0.04248 0.04583 0.05487 0.06175 Eigenvalues --- 0.07334 0.08042 0.10134 0.10957 0.11067 Eigenvalues --- 0.11634 0.13539 0.14901 0.16460 0.22711 Eigenvalues --- 0.27039 0.28162 0.29386 0.29904 0.30950 Eigenvalues --- 0.31640 0.34165 0.34406 0.34551 0.35092 Eigenvalues --- 0.35531 0.36116 0.36292 0.38582 0.38772 Eigenvalues --- 0.39520 0.41807 0.49205 0.52074 0.58556 Eigenvalues --- 0.66607 1.17462 1.18310 Eigenvectors required to have negative eigenvalues: R5 R15 R17 R7 A57 1 0.48502 0.46684 0.21521 0.20880 0.14502 D97 D96 A58 D95 R20 1 0.14224 0.14153 0.13343 -0.13239 -0.12922 Angle between quadratic step and forces= 78.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047253 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.64042 -0.00001 0.00000 -0.00002 -0.00002 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R5 4.08645 0.00000 0.00000 -0.00013 -0.00013 4.08632 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 4.53434 0.00000 0.00000 -0.00034 -0.00034 4.53400 R8 2.87801 -0.00001 0.00000 -0.00003 -0.00003 2.87799 R9 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R10 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R11 2.81668 0.00001 0.00000 0.00001 0.00001 2.81670 R12 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R13 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R14 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R15 4.08617 0.00000 0.00000 0.00016 0.00016 4.08632 R16 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R17 4.53380 0.00000 0.00000 0.00020 0.00020 4.53400 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.81421 0.00001 0.00000 0.00002 0.00002 2.81424 R20 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R21 2.06529 0.00001 0.00000 0.00005 0.00005 2.06534 R22 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R25 2.81426 0.00000 0.00000 -0.00003 -0.00003 2.81424 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R28 4.21740 0.00000 0.00000 0.00035 0.00035 4.21775 A1 2.06325 0.00000 0.00000 0.00002 0.00002 2.06326 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A4 2.09297 0.00000 0.00000 0.00005 0.00005 2.09303 A5 1.68867 0.00000 0.00000 -0.00006 -0.00006 1.68861 A6 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A7 2.15922 0.00000 0.00000 -0.00004 -0.00004 2.15917 A8 1.65518 0.00000 0.00000 0.00002 0.00002 1.65520 A9 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A10 1.44836 0.00000 0.00000 0.00022 0.00022 1.44858 A11 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A12 1.42447 0.00000 0.00000 -0.00022 -0.00022 1.42425 A13 1.98196 0.00000 0.00000 0.00004 0.00004 1.98199 A14 1.87543 0.00000 0.00000 0.00003 0.00004 1.87546 A15 1.92135 0.00000 0.00000 -0.00004 -0.00004 1.92130 A16 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A18 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A19 1.98203 0.00000 0.00000 -0.00003 -0.00003 1.98199 A20 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A21 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A22 1.87552 0.00000 0.00000 -0.00006 -0.00006 1.87546 A23 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 2.09311 0.00000 0.00000 -0.00008 -0.00008 2.09303 A26 1.65517 0.00000 0.00000 0.00003 0.00003 1.65520 A27 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A28 1.44879 0.00000 0.00000 -0.00021 -0.00021 1.44858 A29 1.68856 0.00000 0.00000 0.00005 0.00005 1.68861 A30 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A31 2.15911 0.00000 0.00000 0.00006 0.00006 2.15917 A32 1.71116 0.00000 0.00000 -0.00007 -0.00007 1.71110 A33 1.42407 0.00000 0.00000 0.00018 0.00018 1.42425 A34 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A35 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A36 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A37 1.74542 0.00000 0.00000 0.00030 0.00030 1.74572 A38 1.87767 0.00000 0.00000 -0.00009 -0.00009 1.87757 A39 1.54684 0.00000 0.00000 -0.00013 -0.00013 1.54671 A40 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A41 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A42 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A43 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A46 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A47 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A48 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A50 1.87748 0.00000 0.00000 0.00009 0.00009 1.87757 A51 1.74603 0.00000 0.00000 -0.00032 -0.00032 1.74572 A52 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A53 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A54 2.20174 0.00000 0.00000 -0.00003 -0.00003 2.20170 A55 2.10319 0.00000 0.00000 0.00010 0.00010 2.10329 A56 1.74466 0.00000 0.00000 -0.00038 -0.00038 1.74428 A57 1.12199 0.00000 0.00000 0.00008 0.00008 1.12207 A58 1.12208 0.00000 0.00000 -0.00001 -0.00001 1.12207 A59 0.96401 0.00000 0.00000 -0.00005 -0.00005 0.96396 A60 1.82501 0.00000 0.00000 0.00051 0.00051 1.82552 D1 0.58781 0.00000 0.00000 -0.00003 -0.00003 0.58778 D2 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D3 -2.95355 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D4 -1.19925 0.00000 0.00000 -0.00035 -0.00035 -1.19960 D5 -2.72331 0.00000 0.00000 -0.00008 -0.00008 -2.72339 D6 1.82223 0.00000 0.00000 -0.00007 -0.00007 1.82216 D7 0.01852 0.00000 0.00000 -0.00007 -0.00007 0.01845 D8 1.77282 0.00000 0.00000 -0.00040 -0.00040 1.77242 D9 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D10 2.97292 0.00000 0.00000 -0.00019 -0.00019 2.97273 D11 -2.97252 0.00000 0.00000 -0.00021 -0.00021 -2.97273 D12 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D13 -0.56286 0.00000 0.00000 0.00065 0.00065 -0.56220 D14 1.54416 0.00000 0.00000 0.00069 0.00069 1.54484 D15 -2.72281 0.00000 0.00000 0.00067 0.00067 -2.72214 D16 1.19386 0.00000 0.00000 0.00060 0.00060 1.19446 D17 -2.98231 0.00000 0.00000 0.00063 0.00063 -2.98168 D18 -0.96609 0.00000 0.00000 0.00061 0.00061 -0.96548 D19 2.96417 0.00000 0.00000 0.00063 0.00063 2.96480 D20 -1.21200 0.00000 0.00000 0.00066 0.00066 -1.21134 D21 0.80422 0.00000 0.00000 0.00064 0.00064 0.80486 D22 1.61982 0.00000 0.00000 0.00075 0.00075 1.62057 D23 -2.55635 0.00000 0.00000 0.00078 0.00078 -2.55557 D24 -0.54013 0.00000 0.00000 0.00076 0.00076 -0.53937 D25 -0.94357 0.00000 0.00000 0.00059 0.00059 -0.94299 D26 1.00334 0.00000 0.00000 0.00068 0.00068 1.00402 D27 -3.05124 0.00000 0.00000 0.00059 0.00059 -3.05064 D28 -3.05428 0.00000 0.00000 0.00054 0.00054 -3.05374 D29 -1.10737 0.00000 0.00000 0.00063 0.00063 -1.10674 D30 1.12124 0.00000 0.00000 0.00055 0.00055 1.12178 D31 1.17969 0.00000 0.00000 0.00058 0.00058 1.18027 D32 3.12660 0.00000 0.00000 0.00067 0.00067 3.12728 D33 -0.92798 0.00000 0.00000 0.00059 0.00059 -0.92739 D34 0.10793 0.00000 0.00000 0.00071 0.00071 0.10864 D35 -2.01208 0.00000 0.00000 0.00050 0.00050 -2.01159 D36 2.21245 0.00000 0.00000 0.00055 0.00055 2.21300 D37 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 D38 2.09203 0.00000 0.00000 -0.00100 -0.00100 2.09103 D39 -2.16028 0.00000 0.00000 -0.00097 -0.00097 -2.16125 D40 -2.09006 0.00000 0.00000 -0.00097 -0.00097 -2.09103 D41 0.00106 0.00000 0.00000 -0.00106 -0.00106 0.00000 D42 2.03193 0.00000 0.00000 -0.00103 -0.00103 2.03091 D43 2.16219 0.00000 0.00000 -0.00094 -0.00094 2.16125 D44 -2.02987 0.00000 0.00000 -0.00104 -0.00104 -2.03091 D45 0.00100 0.00000 0.00000 -0.00100 -0.00100 0.00000 D46 0.56152 0.00000 0.00000 0.00069 0.00069 0.56220 D47 -1.19508 0.00000 0.00000 0.00062 0.00062 -1.19446 D48 -2.96547 0.00000 0.00000 0.00068 0.00068 -2.96480 D49 -1.62133 0.00000 0.00000 0.00077 0.00077 -1.62057 D50 -1.54558 0.00000 0.00000 0.00074 0.00074 -1.54484 D51 2.98101 0.00000 0.00000 0.00067 0.00067 2.98168 D52 1.21062 0.00000 0.00000 0.00073 0.00073 1.21134 D53 2.55476 0.00000 0.00000 0.00082 0.00082 2.55557 D54 2.72139 0.00000 0.00000 0.00076 0.00076 2.72214 D55 0.96479 0.00000 0.00000 0.00069 0.00069 0.96548 D56 -0.80560 0.00000 0.00000 0.00075 0.00075 -0.80486 D57 0.53854 0.00000 0.00000 0.00083 0.00083 0.53937 D58 1.60703 0.00000 0.00000 -0.00083 -0.00083 1.60620 D59 -0.58913 0.00000 0.00000 -0.00085 -0.00085 -0.58997 D60 -2.61656 0.00000 0.00000 -0.00079 -0.00079 -2.61735 D61 -0.58770 0.00000 0.00000 -0.00007 -0.00007 -0.58778 D62 2.72353 0.00000 0.00000 -0.00014 -0.00014 2.72339 D63 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14986 D64 -1.82207 0.00000 0.00000 -0.00009 -0.00009 -1.82216 D65 2.95363 0.00000 0.00000 -0.00006 -0.00006 2.95357 D66 -0.01832 0.00000 0.00000 -0.00012 -0.00012 -0.01845 D67 1.19999 0.00000 0.00000 -0.00039 -0.00039 1.19960 D68 -1.77196 0.00000 0.00000 -0.00046 -0.00046 -1.77242 D69 1.10613 0.00000 0.00000 0.00061 0.00061 1.10674 D70 3.05322 0.00000 0.00000 0.00052 0.00052 3.05374 D71 -1.12239 0.00000 0.00000 0.00061 0.00061 -1.12178 D72 -1.00470 0.00000 0.00000 0.00067 0.00067 -1.00402 D73 0.94240 0.00000 0.00000 0.00059 0.00059 0.94299 D74 3.04997 0.00000 0.00000 0.00068 0.00068 3.05064 D75 -3.12791 0.00000 0.00000 0.00063 0.00063 -3.12728 D76 -1.18082 0.00000 0.00000 0.00055 0.00055 -1.18027 D77 0.92675 0.00000 0.00000 0.00064 0.00064 0.92739 D78 2.01101 0.00000 0.00000 0.00057 0.00057 2.01159 D79 -0.29936 0.00000 0.00000 -0.00041 -0.00041 -0.29978 D80 -0.10944 0.00000 0.00000 0.00081 0.00081 -0.10864 D81 -2.41982 0.00000 0.00000 -0.00018 -0.00018 -2.42000 D82 -2.21362 0.00000 0.00000 0.00061 0.00061 -2.21300 D83 1.75919 0.00000 0.00000 -0.00037 -0.00037 1.75882 D84 1.94900 0.00000 0.00000 0.00021 0.00021 1.94921 D85 -1.20278 0.00000 0.00000 0.00024 0.00024 -1.20254 D86 -0.00585 0.00000 0.00000 0.00019 0.00019 -0.00566 D87 3.12555 0.00000 0.00000 0.00022 0.00022 3.12578 D88 -2.68758 0.00000 0.00000 0.00023 0.00023 -2.68735 D89 0.44382 0.00000 0.00000 0.00026 0.00026 0.44409 D90 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D91 -1.86219 0.00000 0.00000 -0.00047 -0.00047 -1.86265 D92 1.77296 0.00000 0.00000 -0.00068 -0.00068 1.77228 D93 1.86314 0.00000 0.00000 -0.00048 -0.00048 1.86265 D94 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D95 -2.64787 0.00000 0.00000 -0.00038 -0.00038 -2.64825 D96 -1.77176 0.00000 0.00000 -0.00052 -0.00052 -1.77228 D97 2.64846 0.00000 0.00000 -0.00021 -0.00021 2.64825 D98 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D99 -1.75951 0.00000 0.00000 -0.00027 -0.00027 -1.75978 D100 1.93553 0.00000 0.00000 -0.00022 -0.00022 1.93531 D101 0.00933 0.00000 0.00000 -0.00012 -0.00012 0.00921 D102 -3.12420 0.00000 0.00000 -0.00015 -0.00015 -3.12435 D103 -0.00922 0.00000 0.00000 0.00002 0.00002 -0.00921 D104 3.12431 0.00000 0.00000 0.00004 0.00004 3.12435 D105 -1.94933 0.00000 0.00000 0.00012 0.00012 -1.94921 D106 0.00556 0.00000 0.00000 0.00010 0.00010 0.00566 D107 2.68710 0.00000 0.00000 0.00025 0.00025 2.68735 D108 1.20244 0.00000 0.00000 0.00010 0.00010 1.20254 D109 -3.12585 0.00000 0.00000 0.00008 0.00008 -3.12578 D110 -0.44431 0.00000 0.00000 0.00022 0.00022 -0.44409 D111 -1.93517 0.00000 0.00000 -0.00013 -0.00013 -1.93531 D112 -1.25744 0.00000 0.00000 -0.00078 -0.00078 -1.25822 D113 1.76012 0.00000 0.00000 -0.00034 -0.00034 1.75978 D114 2.43785 0.00000 0.00000 -0.00098 -0.00098 2.43687 D115 0.40570 0.00000 0.00000 0.00054 0.00054 0.40624 D116 -0.35264 0.00000 0.00000 0.00127 0.00127 -0.35138 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-2.127170D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.523 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,16) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,17) 1.1224 -DE/DX = 0.0 ! ! R14 R(5,6) 1.393 -DE/DX = 0.0 ! ! R15 R(5,11) 2.1623 -DE/DX = 0.0 ! ! R16 R(5,18) 1.1024 -DE/DX = 0.0 ! ! R17 R(5,23) 2.3992 -DE/DX = 0.0 ! ! R18 R(6,19) 1.1006 -DE/DX = 0.0 ! ! R19 R(7,8) 1.4892 -DE/DX = 0.0 ! ! R20 R(7,11) 1.4085 -DE/DX = 0.0 ! ! R21 R(7,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(8,9) 1.409 -DE/DX = 0.0 ! ! R23 R(8,21) 1.2206 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4089 -DE/DX = 0.0 ! ! R25 R(10,11) 1.4892 -DE/DX = 0.0 ! ! R26 R(10,22) 1.2206 -DE/DX = 0.0 ! ! R27 R(11,23) 1.0929 -DE/DX = 0.0 ! ! R28 R(17,23) 2.2318 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2153 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.7327 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3287 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9184 -DE/DX = 0.0 ! ! A5 A(1,2,7) 96.7539 -DE/DX = 0.0 ! ! A6 A(1,2,13) 119.9724 -DE/DX = 0.0 ! ! A7 A(1,2,20) 123.714 -DE/DX = 0.0 ! ! A8 A(3,2,7) 94.835 -DE/DX = 0.0 ! ! A9 A(3,2,13) 116.2601 -DE/DX = 0.0 ! ! A10 A(3,2,20) 82.9847 -DE/DX = 0.0 ! ! A11 A(7,2,13) 98.037 -DE/DX = 0.0 ! ! A12 A(13,2,20) 81.6164 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5577 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.454 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.0851 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.079 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.9451 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.4395 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5619 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.0776 -DE/DX = 0.0 ! ! A21 A(3,4,17) 109.9417 -DE/DX = 0.0 ! ! A22 A(5,4,16) 107.4596 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.0806 -DE/DX = 0.0 ! ! A24 A(16,4,17) 106.4388 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.9261 -DE/DX = 0.0 ! ! A26 A(4,5,11) 94.8341 -DE/DX = 0.0 ! ! A27 A(4,5,18) 116.2554 -DE/DX = 0.0 ! ! A28 A(4,5,23) 83.0094 -DE/DX = 0.0 ! ! A29 A(6,5,11) 96.7473 -DE/DX = 0.0 ! ! A30 A(6,5,18) 119.9703 -DE/DX = 0.0 ! ! A31 A(6,5,23) 123.7079 -DE/DX = 0.0 ! ! A32 A(11,5,18) 98.0424 -DE/DX = 0.0 ! ! A33 A(18,5,23) 81.5933 -DE/DX = 0.0 ! ! A34 A(1,6,5) 118.2173 -DE/DX = 0.0 ! ! A35 A(1,6,19) 120.3274 -DE/DX = 0.0 ! ! A36 A(5,6,19) 120.731 -DE/DX = 0.0 ! ! A37 A(2,7,8) 100.0051 -DE/DX = 0.0 ! ! A38 A(2,7,11) 107.5823 -DE/DX = 0.0 ! ! A39 A(2,7,20) 88.6277 -DE/DX = 0.0 ! ! A40 A(8,7,11) 106.9986 -DE/DX = 0.0 ! ! A41 A(8,7,20) 120.5099 -DE/DX = 0.0 ! ! A42 A(11,7,20) 126.1491 -DE/DX = 0.0 ! ! A43 A(7,8,9) 109.0187 -DE/DX = 0.0 ! ! A44 A(7,8,21) 134.7613 -DE/DX = 0.0 ! ! A45 A(9,8,21) 116.2177 -DE/DX = 0.0 ! ! A46 A(8,9,10) 107.9637 -DE/DX = 0.0 ! ! A47 A(9,10,11) 109.0185 -DE/DX = 0.0 ! ! A48 A(9,10,22) 116.2185 -DE/DX = 0.0 ! ! A49 A(11,10,22) 134.7607 -DE/DX = 0.0 ! ! A50 A(5,11,7) 107.5718 -DE/DX = 0.0 ! ! A51 A(5,11,10) 100.0403 -DE/DX = 0.0 ! ! A52 A(5,11,23) 88.618 -DE/DX = 0.0 ! ! A53 A(7,11,10) 106.9977 -DE/DX = 0.0 ! ! A54 A(7,11,23) 126.1503 -DE/DX = 0.0 ! ! A55 A(10,11,23) 120.5037 -DE/DX = 0.0 ! ! A56 A(4,17,23) 99.9618 -DE/DX = 0.0 ! ! A57 A(2,20,7) 64.2851 -DE/DX = 0.0 ! ! A58 A(5,23,11) 64.2906 -DE/DX = 0.0 ! ! A59 A(5,23,17) 55.234 -DE/DX = 0.0 ! ! A60 A(11,23,17) 104.5655 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6791 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -65.8806 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -169.2262 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) -68.7119 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -156.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) 104.4064 -DE/DX = 0.0 ! ! D7 D(12,1,2,13) 1.0608 -DE/DX = 0.0 ! ! D8 D(12,1,2,20) 101.5751 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 0.0148 -DE/DX = 0.0 ! ! D10 D(2,1,6,19) 170.3359 -DE/DX = 0.0 ! ! D11 D(12,1,6,5) -170.3129 -DE/DX = 0.0 ! ! D12 D(12,1,6,19) 0.0082 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -32.2493 -DE/DX = 0.0 ! ! D14 D(1,2,3,14) 88.4738 -DE/DX = 0.0 ! ! D15 D(1,2,3,15) -156.0054 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) 68.403 -DE/DX = 0.0 ! ! D17 D(7,2,3,14) -170.8739 -DE/DX = 0.0 ! ! D18 D(7,2,3,15) -55.3531 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) 169.8343 -DE/DX = 0.0 ! ! D20 D(13,2,3,14) -69.4426 -DE/DX = 0.0 ! ! D21 D(13,2,3,15) 46.0782 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) 92.8088 -DE/DX = 0.0 ! ! D23 D(20,2,3,14) -146.4682 -DE/DX = 0.0 ! ! D24 D(20,2,3,15) -30.9473 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -54.0627 -DE/DX = 0.0 ! ! D26 D(1,2,7,11) 57.4874 -DE/DX = 0.0 ! ! D27 D(1,2,7,20) -174.8231 -DE/DX = 0.0 ! ! D28 D(3,2,7,8) -174.9975 -DE/DX = 0.0 ! ! D29 D(3,2,7,11) -63.4475 -DE/DX = 0.0 ! ! D30 D(3,2,7,20) 64.2421 -DE/DX = 0.0 ! ! D31 D(13,2,7,8) 67.5911 -DE/DX = 0.0 ! ! D32 D(13,2,7,11) 179.1412 -DE/DX = 0.0 ! ! D33 D(13,2,7,20) -53.1693 -DE/DX = 0.0 ! ! D34 D(1,2,20,7) 6.184 -DE/DX = 0.0 ! ! D35 D(3,2,20,7) -115.2839 -DE/DX = 0.0 ! ! D36 D(13,2,20,7) 126.7639 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0521 -DE/DX = 0.0 ! ! D38 D(2,3,4,16) 119.8648 -DE/DX = 0.0 ! ! D39 D(2,3,4,17) -123.7749 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -119.7518 -DE/DX = 0.0 ! ! D41 D(14,3,4,16) 0.0609 -DE/DX = 0.0 ! ! D42 D(14,3,4,17) 116.4213 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 123.8844 -DE/DX = 0.0 ! ! D44 D(15,3,4,16) -116.3029 -DE/DX = 0.0 ! ! D45 D(15,3,4,17) 0.0574 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 32.1725 -DE/DX = 0.0 ! ! D47 D(3,4,5,11) -68.473 -DE/DX = 0.0 ! ! D48 D(3,4,5,18) -169.909 -DE/DX = 0.0 ! ! D49 D(3,4,5,23) -92.8955 -DE/DX = 0.0 ! ! D50 D(16,4,5,6) -88.5553 -DE/DX = 0.0 ! ! D51 D(16,4,5,11) 170.7992 -DE/DX = 0.0 ! ! D52 D(16,4,5,18) 69.3632 -DE/DX = 0.0 ! ! D53 D(16,4,5,23) 146.3767 -DE/DX = 0.0 ! ! D54 D(17,4,5,6) 155.9239 -DE/DX = 0.0 ! ! D55 D(17,4,5,11) 55.2784 -DE/DX = 0.0 ! ! D56 D(17,4,5,18) -46.1576 -DE/DX = 0.0 ! ! D57 D(17,4,5,23) 30.8559 -DE/DX = 0.0 ! ! D58 D(3,4,17,23) 92.0763 -DE/DX = 0.0 ! ! D59 D(5,4,17,23) -33.7545 -DE/DX = 0.0 ! ! D60 D(16,4,17,23) -149.9177 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -33.673 -DE/DX = 0.0 ! ! D62 D(4,5,6,19) 156.0465 -DE/DX = 0.0 ! ! D63 D(11,5,6,1) 65.8833 -DE/DX = 0.0 ! ! D64 D(11,5,6,19) -104.3972 -DE/DX = 0.0 ! ! D65 D(18,5,6,1) 169.2305 -DE/DX = 0.0 ! ! D66 D(18,5,6,19) -1.0499 -DE/DX = 0.0 ! ! D67 D(23,5,6,1) 68.7544 -DE/DX = 0.0 ! ! D68 D(23,5,6,19) -101.526 -DE/DX = 0.0 ! ! D69 D(4,5,11,7) 63.3766 -DE/DX = 0.0 ! ! D70 D(4,5,11,10) 174.9368 -DE/DX = 0.0 ! ! D71 D(4,5,11,23) -64.3083 -DE/DX = 0.0 ! ! D72 D(6,5,11,7) -57.5648 -DE/DX = 0.0 ! ! D73 D(6,5,11,10) 53.9953 -DE/DX = 0.0 ! ! D74 D(6,5,11,23) 174.7503 -DE/DX = 0.0 ! ! D75 D(18,5,11,7) -179.2162 -DE/DX = 0.0 ! ! D76 D(18,5,11,10) -67.656 -DE/DX = 0.0 ! ! D77 D(18,5,11,23) 53.0989 -DE/DX = 0.0 ! ! D78 D(4,5,23,11) 115.2226 -DE/DX = 0.0 ! ! D79 D(4,5,23,17) -17.1523 -DE/DX = 0.0 ! ! D80 D(6,5,23,11) -6.2707 -DE/DX = 0.0 ! ! D81 D(6,5,23,17) -138.6456 -DE/DX = 0.0 ! ! D82 D(18,5,23,11) -126.8308 -DE/DX = 0.0 ! ! D83 D(18,5,23,17) 100.7943 -DE/DX = 0.0 ! ! D84 D(2,7,8,9) 111.6697 -DE/DX = 0.0 ! ! D85 D(2,7,8,21) -68.914 -DE/DX = 0.0 ! ! D86 D(11,7,8,9) -0.3352 -DE/DX = 0.0 ! ! D87 D(11,7,8,21) 179.0811 -DE/DX = 0.0 ! ! D88 D(20,7,8,9) -153.987 -DE/DX = 0.0 ! ! D89 D(20,7,8,21) 25.4292 -DE/DX = 0.0 ! ! D90 D(2,7,11,5) 0.0448 -DE/DX = 0.0 ! ! D91 D(2,7,11,10) -106.6954 -DE/DX = 0.0 ! ! D92 D(2,7,11,23) 101.583 -DE/DX = 0.0 ! ! D93 D(8,7,11,5) 106.7499 -DE/DX = 0.0 ! ! D94 D(8,7,11,10) 0.0098 -DE/DX = 0.0 ! ! D95 D(8,7,11,23) -151.7119 -DE/DX = 0.0 ! ! D96 D(20,7,11,5) -101.5142 -DE/DX = 0.0 ! ! D97 D(20,7,11,10) 151.7457 -DE/DX = 0.0 ! ! D98 D(20,7,11,23) 0.024 -DE/DX = 0.0 ! ! D99 D(8,7,20,2) -100.8126 -DE/DX = 0.0 ! ! D100 D(11,7,20,2) 110.8978 -DE/DX = 0.0 ! ! D101 D(7,8,9,10) 0.5347 -DE/DX = 0.0 ! ! D102 D(21,8,9,10) -179.0033 -DE/DX = 0.0 ! ! D103 D(8,9,10,11) -0.5285 -DE/DX = 0.0 ! ! D104 D(8,9,10,22) 179.0098 -DE/DX = 0.0 ! ! D105 D(9,10,11,5) -111.6886 -DE/DX = 0.0 ! ! D106 D(9,10,11,7) 0.3186 -DE/DX = 0.0 ! ! D107 D(9,10,11,23) 153.9595 -DE/DX = 0.0 ! ! D108 D(22,10,11,5) 68.8947 -DE/DX = 0.0 ! ! D109 D(22,10,11,7) -179.0981 -DE/DX = 0.0 ! ! D110 D(22,10,11,23) -25.4571 -DE/DX = 0.0 ! ! D111 D(7,11,23,5) -110.8773 -DE/DX = 0.0 ! ! D112 D(7,11,23,17) -72.0462 -DE/DX = 0.0 ! ! D113 D(10,11,23,5) 100.8473 -DE/DX = 0.0 ! ! D114 D(10,11,23,17) 139.6784 -DE/DX = 0.0 ! ! D115 D(4,17,23,5) 23.2451 -DE/DX = 0.0 ! ! D116 D(4,17,23,11) -20.205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RAM1|ZDO|C10H10O3|JL8913|08-Mar-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T S opt+freq diels alder endo AM1 using product + TS bonds||0,1|C,0.3704 594391,-0.6507475565,0.5370488557|C,1.3626704408,-1.3624915777,-0.1334 169353|C,2.7427274163,-0.8069617591,-0.2254542443|C,2.7838444434,0.714 3317811,-0.2841104419|C,1.4360570831,1.3490675923,-0.2367260541|C,0.40 83393725,0.7449836808,0.4839974795|C,0.7936532605,-0.7693374953,-2.133 5694396|C,-0.6415205059,-1.1667377681,-2.1228575729|O,-1.4395910608,-0 .0062366928,-2.1616032714|C,-0.5812248332,1.1100500981,-2.2089530148|C ,0.8309345516,0.6376471749,-2.1869241844|H,-0.5058003935,-1.1673695151 ,0.9573530498|H,1.2662380627,-2.4529898234,-0.2627435307|H,3.308541438 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