Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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 03-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\endo_QST2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=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; --------- endo_QST2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.31432 0.93392 0.12549 C 0.11853 0.7677 -0.79387 C 0.11844 -0.76759 -0.794 C 1.31412 -0.93407 0.12546 O 2.16821 -0.00012 0.09124 H -0.21434 1.05833 -1.78127 H -0.21435 -1.058 -1.78148 O 1.77467 1.93395 0.5756 O 1.77413 -1.93419 0.5757 C -1.32599 -1.26311 0.39787 C -1.32576 1.32423 0.39818 C -0.83257 0.91638 1.77055 C -0.83275 -0.85566 1.77035 H -1.29493 -2.34173 0.4366 H -1.29452 2.40284 0.43715 H -0.64346 1.64737 2.53008 H -0.64379 -1.58686 2.52971 C -2.51714 -1.00379 -0.56288 H -2.34452 -1.51761 -1.50168 H -3.41791 -1.41036 -0.12339 C -2.51699 1.06534 -0.5626 H -3.41768 1.47187 -0.12291 H -2.34438 1.57945 -1.50125 Add virtual bond connecting atoms C10 and C3 Dist= 3.66D+00. Add virtual bond connecting atoms C11 and C2 Dist= 3.69D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45769 1.15065 -0.19157 C 0.11853 0.7677 -0.79387 C 0.11844 -0.76759 -0.794 C 1.45752 -1.15077 -0.19166 O 2.16821 -0.00012 0.09124 H 0.0466 1.18978 -1.7873 H 0.0466 -1.18948 -1.78751 O 1.8868 2.23506 0.04187 O 1.88636 -2.23525 0.04192 C -1.03986 -1.29363 0.09214 C -1.03963 1.29371 0.09245 C -0.90148 0.6596 1.46059 C -0.90161 -0.65987 1.46043 H -1.0088 -2.37225 0.13086 H -1.00839 2.37231 0.13142 H -0.8135 1.26083 2.3425 H -0.81375 -1.26133 2.3422 C -2.35926 -0.78035 -0.54414 H -2.448 -1.16361 -1.55428 H -3.19558 -1.15821 0.02827 C -2.35916 0.7808 -0.5439 H -3.19536 1.15858 0.02872 H -2.44795 1.16439 -1.55391 Iteration 1 RMS(Cart)= 0.09236413 RMS(Int)= 0.34766232 Iteration 2 RMS(Cart)= 0.03967642 RMS(Int)= 0.34360067 Iteration 3 RMS(Cart)= 0.00873241 RMS(Int)= 0.34325718 Iteration 4 RMS(Cart)= 0.00013539 RMS(Int)= 0.34318424 Iteration 5 RMS(Cart)= 0.00005202 RMS(Int)= 0.34316351 Iteration 6 RMS(Cart)= 0.00001462 RMS(Int)= 0.34315765 Iteration 7 RMS(Cart)= 0.00000416 RMS(Int)= 0.34315598 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.34315551 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.34315538 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.34315534 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.34315533 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.34315533 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34315533 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34315532 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34315532 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34315532 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34315532 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34315532 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.8676 2.8677 0.0000 0.0000 2 2.3924 2.5020 0.1093 0.1096 1.0025 3 2.2476 2.2476 0.0000 0.0000 4 2.9013 2.8734 0.0000 -0.0279 5 2.0442 2.0442 0.0000 0.0000 6 3.6918 3.3026 -0.3810 -0.3893 1.0216 7 2.8676 2.8675 0.0000 -0.0001 8 2.0442 2.0442 0.0000 0.0000 9 3.6606 3.2867 -0.3654 -0.3739 1.0232 10 2.3925 2.5020 0.1093 0.1095 1.0019 11 2.2476 2.2476 0.0000 0.0000 12 2.8615 2.8707 0.0000 0.0092 13 2.0405 2.0405 0.0000 0.0000 14 2.9331 2.9333 0.0000 0.0001 15 2.8615 2.8708 0.0000 0.0093 16 2.0405 2.0405 0.0000 0.0000 17 2.9331 2.9330 0.0000 -0.0001 18 3.3487 2.9486 -0.4276 -0.4001 0.9357 19 2.0239 2.0239 0.0000 0.0000 20 2.0239 2.0239 0.0000 0.0000 21 2.0485 2.0485 0.0000 0.0000 22 2.0439 2.0439 0.0000 0.0000 23 3.9101 3.4302 -0.4800 -0.4799 0.9999 24 2.0439 2.0439 0.0000 0.0000 25 2.0485 2.0485 0.0000 0.0000 26 2.0200 1.9867 -0.0592 -0.0333 0.5628 27 2.2477 2.2417 0.0000 -0.0060 28 1.9493 2.0395 0.0922 0.0903 0.9787 29 1.6806 1.7603 0.0727 0.0797 1.0966 30 2.4435 2.1317 -0.2710 -0.3118 1.1505 31 1.7535 1.8380 0.0857 0.0845 0.9867 32 1.8427 1.9480 0.0644 0.1053 1.6341 33 1.8597 1.8861 0.0286 0.0264 0.9219 34 1.8265 1.8848 0.0472 0.0583 1.2366 35 1.6806 1.7608 0.0727 0.0802 1.1028 36 1.8427 1.9486 0.0644 0.1059 1.6437 37 1.8295 1.8713 0.0438 0.0419 0.9565 38 2.4435 2.1315 -0.2710 -0.3119 1.1511 39 1.7586 1.8421 0.0832 0.0835 1.0043 40 1.8375 1.8919 0.0417 0.0543 1.3035 41 2.0200 1.9865 -0.0592 -0.0335 0.5667 42 2.2477 2.2418 0.0000 -0.0058 43 1.9494 2.0397 0.0922 0.0903 0.9800 44 1.6594 1.8230 0.1545 0.1636 1.0589 45 1.8193 1.8350 0.0314 0.0157 0.5003 46 1.8298 1.8716 0.0429 0.0418 0.9754 47 1.7200 1.8142 0.0718 0.0942 1.3120 48 1.7997 1.8622 0.0821 0.0625 0.7614 49 2.4435 2.1915 -0.2789 -0.2520 0.9034 50 1.7836 1.8694 0.0828 0.0859 1.0365 51 1.8085 1.8283 0.0368 0.0198 0.5379 52 1.8600 1.8866 0.0278 0.0266 0.9582 53 1.7134 1.8092 0.0750 0.0958 1.2760 54 1.7997 1.8624 0.0821 0.0626 0.7630 55 2.4435 2.1915 -0.2789 -0.2519 0.9031 56 1.7836 1.8690 0.0829 0.0855 1.0314 57 1.8434 1.9122 0.0797 0.0688 0.8633 58 2.1135 2.1195 0.0000 0.0060 59 2.3222 2.2501 -0.0776 -0.0721 0.9291 60 1.8434 1.9121 0.0797 0.0687 0.8621 61 2.1135 2.1195 0.0000 0.0061 62 2.3222 2.2501 -0.0776 -0.0720 0.9282 63 1.9120 1.9113 0.0000 -0.0008 64 1.9016 1.9031 0.0000 0.0015 65 1.7385 1.8190 0.0846 0.0805 0.9514 66 1.8821 1.8829 0.0000 0.0007 67 2.0647 2.0042 -0.0662 -0.0605 0.9145 68 1.9562 1.9411 -0.0143 -0.0150 1.0541 69 1.7385 1.8187 0.0846 0.0802 0.9478 70 1.9016 1.9032 0.0000 0.0016 71 1.9121 1.9113 0.0000 -0.0007 72 1.9561 1.9411 -0.0142 -0.0150 1.0535 73 2.0648 2.0044 -0.0662 -0.0604 0.9122 74 1.8821 1.8828 0.0000 0.0007 75 0.5009 0.2665 -0.2376 -0.2344 0.9864 76 -1.6545 -1.9028 -0.2164 -0.2484 1.1479 77 2.3888 2.2269 -0.1514 -0.1618 1.0690 78 -3.0593 -3.0694 -0.0213 -0.0101 0.4738 79 1.0686 1.0445 0.0000 -0.0240 80 -1.1714 -1.1089 0.0650 0.0625 0.9617 81 -0.7854 -0.4361 0.3703 0.3493 0.9433 82 2.7042 2.8758 0.1898 0.1716 0.9042 83 0.0001 0.0002 0.0000 0.0001 84 -2.5513 -2.2900 0.2428 0.2613 1.0761 85 1.7962 1.9236 0.1348 0.1273 0.9444 86 2.5515 2.2900 -0.2428 -0.2615 1.0769 87 0.0001 -0.0002 0.0000 -0.0003 88 -1.9355 -2.0699 -0.1080 -0.1343 1.2435 89 -1.7961 -1.9232 -0.1348 -0.1272 0.9433 90 1.9357 2.0697 0.1080 0.1340 1.2404 91 0.0001 0.0001 0.0000 0.0000 92 -0.5414 -0.7661 -0.2573 -0.2247 0.8734 93 1.3506 1.2148 -0.1308 -0.1357 1.0375 94 -3.0933 -3.0888 0.0073 0.0045 95 1.2014 1.1039 -0.1269 -0.0975 0.7685 96 3.0934 3.0849 -0.0004 -0.0086 97 -1.3504 -1.2187 0.1377 0.1317 0.9565 98 -3.1349 -3.0695 3.1318 0.0653 0.0209 99 -1.2429 -1.0886 0.1167 0.1543 1.3223 100 0.5964 0.8910 0.2548 0.2946 1.1559 101 -0.5010 -0.2669 0.2377 0.2342 0.9853 102 3.0590 3.0689 0.0213 0.0099 0.4652 103 1.6542 1.9035 0.2164 0.2492 1.1519 104 -1.0690 -1.0440 0.0000 0.0250 105 -2.3586 -2.2128 0.1363 0.1459 1.0705 106 1.2013 1.1230 -0.0801 -0.0784 0.9784 107 -1.2085 -1.1077 0.1304 0.1009 0.7735 108 -3.0939 -3.0851 0.0006 0.0088 109 1.3547 1.2218 -0.1399 -0.1329 0.9501 110 0.5287 0.7588 0.2636 0.2301 0.8730 111 -1.3567 -1.2187 0.1338 0.1380 1.0313 112 3.0919 3.0883 -0.0067 -0.0037 113 3.1353 3.0695 -3.1321 -0.0658 0.0210 114 1.2499 1.0920 -0.1203 -0.1579 1.3127 115 -0.5847 -0.8842 -0.2608 -0.2995 1.1486 116 0.7854 0.4362 -0.3703 -0.3492 0.9431 117 -2.7040 -2.8756 -0.1897 -0.1716 0.9043 118 1.2186 1.1357 -0.1096 -0.0828 0.7560 119 -2.0092 -2.0585 -0.0671 -0.0493 0.7347 120 3.1262 3.1198 -0.0059 -0.0064 121 -0.1016 -0.0744 0.0366 0.0272 0.7430 122 -0.9238 -0.9590 -0.0425 -0.0351 0.8275 123 2.1316 2.1300 0.0000 -0.0016 124 0.8989 0.9687 0.0761 0.0698 0.9166 125 2.9541 3.0252 0.0761 0.0711 0.9341 126 -1.2789 -1.1838 0.1050 0.0951 0.9062 127 3.0714 3.0726 0.0000 0.0012 128 -1.1566 -1.1540 0.0000 0.0025 129 0.8937 0.9202 0.0288 0.0265 0.9200 130 -0.9740 -1.0092 -0.0345 -0.0352 1.0212 131 1.0812 1.0474 -0.0345 -0.0339 0.9826 132 3.1314 3.1216 -0.0056 -0.0099 133 -1.1896 -1.1220 0.0951 0.0676 0.7110 134 2.0382 2.0724 0.0526 0.0341 0.6493 135 -3.1262 -3.1200 0.0059 0.0062 136 0.1016 0.0743 -0.0366 -0.0272 0.7441 137 0.9238 0.9592 0.0425 0.0354 0.8339 138 -2.1316 -2.1296 0.0000 0.0020 139 1.2490 1.1693 -0.0901 -0.0798 0.8857 140 -2.9840 -3.0398 -0.0612 -0.0558 0.9117 141 -0.9288 -0.9832 -0.0612 -0.0544 0.8892 142 -0.8937 -0.9205 -0.0289 -0.0268 0.9270 143 1.1564 1.1536 0.0000 -0.0028 144 -3.0716 -3.0730 0.0000 -0.0014 145 -3.1315 -3.1217 0.0056 0.0098 146 -1.0814 -1.0476 0.0345 0.0338 0.9801 147 0.9738 1.0090 0.0345 0.0352 1.0201 148 0.0000 0.0000 0.0000 0.0000 149 -3.0405 -3.0838 -0.0499 -0.0433 0.8680 150 3.0406 3.0838 0.0499 0.0432 0.8662 151 0.0000 -0.0001 0.0000 -0.0001 152 0.0000 0.0001 0.0000 0.0001 153 -2.0088 -2.0480 -0.0415 -0.0392 0.9435 154 2.0677 2.0909 0.0201 0.0231 1.1516 155 -2.0676 -2.0907 -0.0200 -0.0230 1.1491 156 2.2068 2.1444 -0.0616 -0.0623 1.0117 157 0.0001 0.0001 0.0000 0.0000 158 2.0089 2.0482 0.0416 0.0393 0.9462 159 0.0001 0.0001 0.0000 0.0000 160 -2.2066 -2.1442 0.0616 0.0623 1.0119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 1.5175 1.5175 estimate D2E/DX2 ! ! R2 R(1,5) 1.324 1.266 1.3817 estimate D2E/DX2 ! ! R3 R(1,8) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R4 R(2,3) 1.5205 1.5353 1.5353 estimate D2E/DX2 ! ! R5 R(2,6) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R6 R(2,11) 1.7476 1.9536 1.5504 estimate D2E/DX2 ! ! R7 R(3,4) 1.5174 1.5175 1.5175 estimate D2E/DX2 ! ! R8 R(3,7) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R9 R(3,10) 1.7393 1.9371 1.5504 estimate D2E/DX2 ! ! R10 R(4,5) 1.324 1.2661 1.3817 estimate D2E/DX2 ! ! R11 R(4,9) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R12 R(10,13) 1.5191 1.5143 1.5143 estimate D2E/DX2 ! ! R13 R(10,14) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R14 R(10,18) 1.5522 1.5521 1.5521 estimate D2E/DX2 ! ! R15 R(11,12) 1.5192 1.5143 1.5143 estimate D2E/DX2 ! ! R16 R(11,15) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R17 R(11,21) 1.5521 1.5521 1.5521 estimate D2E/DX2 ! ! R18 R(12,13) 1.5603 1.772 1.3195 estimate D2E/DX2 ! ! R19 R(12,16) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R20 R(13,17) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R21 R(18,19) 1.084 1.084 1.084 estimate D2E/DX2 ! ! R22 R(18,20) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R23 R(18,21) 1.8152 2.0691 1.5611 estimate D2E/DX2 ! ! R24 R(21,22) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R25 R(21,23) 1.084 1.084 1.084 estimate D2E/DX2 ! ! A1 A(2,1,5) 113.8314 115.74 108.9572 estimate D2E/DX2 ! ! A2 A(2,1,8) 128.4424 128.7838 128.7838 estimate D2E/DX2 ! ! A3 A(5,1,8) 116.8575 111.6862 122.254 estimate D2E/DX2 ! ! A4 A(1,2,3) 100.8605 96.2941 104.6221 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.1375 140.0 108.9481 estimate D2E/DX2 ! ! A6 A(1,2,11) 105.3122 100.4678 110.2867 estimate D2E/DX2 ! ! A7 A(3,2,6) 111.61 105.579 112.9604 estimate D2E/DX2 ! ! A8 A(3,2,11) 108.064 106.5513 109.8331 estimate D2E/DX2 ! ! A9 A(6,2,11) 107.9934 104.6507 110.057 estimate D2E/DX2 ! ! A10 A(2,3,4) 100.8853 96.293 104.6211 estimate D2E/DX2 ! ! A11 A(2,3,7) 111.6445 105.5783 112.9595 estimate D2E/DX2 ! ! A12 A(2,3,10) 107.2186 104.8208 109.8345 estimate D2E/DX2 ! ! A13 A(4,3,7) 122.1271 140.0 108.9455 estimate D2E/DX2 ! ! A14 A(4,3,10) 105.5431 100.7581 110.2874 estimate D2E/DX2 ! ! A15 A(7,3,10) 108.3958 105.2831 110.0592 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.8161 115.7368 108.9579 estimate D2E/DX2 ! ! A17 A(3,4,9) 128.4485 128.7831 128.7831 estimate D2E/DX2 ! ! A18 A(5,4,9) 116.8675 111.6926 122.2539 estimate D2E/DX2 ! ! A19 A(1,5,4) 104.4502 95.0784 112.7793 estimate D2E/DX2 ! ! A20 A(3,10,13) 105.1377 104.2384 107.8334 estimate D2E/DX2 ! ! A21 A(3,10,14) 107.2366 104.8417 109.7524 estimate D2E/DX2 ! ! A22 A(3,10,18) 103.9439 98.5487 106.773 estimate D2E/DX2 ! ! A23 A(13,10,14) 106.6966 103.1154 112.5228 estimate D2E/DX2 ! ! A24 A(13,10,18) 125.5619 140.0 108.0366 estimate D2E/DX2 ! ! A25 A(14,10,18) 107.1108 102.191 111.6845 estimate D2E/DX2 ! ! A26 A(2,11,12) 104.754 103.6203 107.836 estimate D2E/DX2 ! ! A27 A(2,11,15) 108.0942 106.5704 109.751 estimate D2E/DX2 ! ! A28 A(2,11,21) 103.6594 98.1731 106.7727 estimate D2E/DX2 ! ! A29 A(12,11,15) 106.7049 103.116 112.5237 estimate D2E/DX2 ! ! A30 A(12,11,21) 125.5665 140.0 108.0351 estimate D2E/DX2 ! ! A31 A(15,11,21) 107.0863 102.1903 111.6842 estimate D2E/DX2 ! ! A32 A(11,12,13) 109.5589 105.6169 114.749 estimate D2E/DX2 ! ! A33 A(11,12,16) 121.4387 121.0921 121.0921 estimate D2E/DX2 ! ! A34 A(13,12,16) 128.9199 133.0504 124.1588 estimate D2E/DX2 ! ! A35 A(10,13,12) 109.5533 105.6173 114.7489 estimate D2E/DX2 ! ! A36 A(10,13,17) 121.4407 121.0918 121.0918 estimate D2E/DX2 ! ! A37 A(12,13,17) 128.924 133.0505 124.1592 estimate D2E/DX2 ! ! A38 A(10,18,19) 109.5087 109.5519 109.5519 estimate D2E/DX2 ! ! A39 A(10,18,20) 109.0384 108.954 108.954 estimate D2E/DX2 ! ! A40 A(10,18,21) 104.2208 99.6097 109.3034 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.8816 107.8387 107.8387 estimate D2E/DX2 ! ! A42 A(19,18,21) 114.831 118.3001 110.7134 estimate D2E/DX2 ! ! A43 A(20,18,21) 111.2189 112.0802 110.446 estimate D2E/DX2 ! ! A44 A(11,21,18) 104.2035 99.6096 109.3037 estimate D2E/DX2 ! ! A45 A(11,21,22) 109.0469 108.9524 108.9524 estimate D2E/DX2 ! ! A46 A(11,21,23) 109.511 109.5532 109.5532 estimate D2E/DX2 ! ! A47 A(18,21,22) 111.2173 112.0768 110.4452 estimate D2E/DX2 ! ! A48 A(18,21,23) 114.8418 118.3034 110.714 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.879 107.8389 107.8389 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 15.2671 28.697 1.4666 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -109.0233 -94.7933 -119.5855 estimate D2E/DX2 ! ! D3 D(5,1,2,11) 127.5936 136.8666 119.518 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -175.862 -175.2843 -177.7226 estimate D2E/DX2 ! ! D5 D(8,1,2,6) 59.8476 61.2253 61.2253 estimate D2E/DX2 ! ! D6 D(8,1,2,11) -63.5355 -67.1148 -59.6711 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -24.9874 -44.9981 -2.569 estimate D2E/DX2 ! ! D8 D(8,1,5,4) 164.7689 154.9371 176.6836 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0133 0.0056 0.0042 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -131.2054 -146.178 -118.35 estimate D2E/DX2 ! ! D11 D(1,2,3,10) 110.2117 102.9166 118.3654 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 131.2068 146.1904 118.3624 estimate D2E/DX2 ! ! D13 D(6,2,3,7) -0.012 0.0068 0.0083 estimate D2E/DX2 ! ! D14 D(6,2,3,10) -118.5948 -110.8987 -123.2763 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -110.1935 -102.907 -118.3562 estimate D2E/DX2 ! ! D16 D(11,2,3,7) 118.5878 110.9094 123.2897 estimate D2E/DX2 ! ! D17 D(11,2,3,10) 0.0049 0.0039 0.005 estimate D2E/DX2 ! ! D18 D(1,2,11,12) -43.8953 -31.0215 -60.5029 estimate D2E/DX2 ! ! D19 D(1,2,11,15) 69.6051 77.3818 62.3912 estimate D2E/DX2 ! ! D20 D(1,2,11,21) -176.9729 -177.2332 -176.3939 estimate D2E/DX2 ! ! D21 D(3,2,11,12) 63.2491 68.837 54.2957 estimate D2E/DX2 ! ! D22 D(3,2,11,15) 176.7496 177.2402 177.1899 estimate D2E/DX2 ! ! D23 D(3,2,11,21) -69.8285 -77.3748 -61.5952 estimate D2E/DX2 ! ! D24 D(6,2,11,12) -175.8714 -179.6148 179.2657 estimate D2E/DX2 ! ! D25 D(6,2,11,15) -62.3709 -71.2116 -57.8402 estimate D2E/DX2 ! ! D26 D(6,2,11,21) 51.051 34.1734 63.3747 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -15.2908 -28.7069 -1.4737 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 175.8327 175.2656 177.7039 estimate D2E/DX2 ! ! D29 D(7,3,4,5) 109.0616 94.7806 119.5755 estimate D2E/DX2 ! ! D30 D(7,3,4,9) -59.815 -61.2469 -61.2469 estimate D2E/DX2 ! ! D31 D(10,3,4,5) -126.7828 -135.1405 -119.5266 estimate D2E/DX2 ! ! D32 D(10,3,4,9) 64.3407 68.8319 59.651 estimate D2E/DX2 ! ! D33 D(2,3,10,13) -63.4651 -69.2436 -54.3024 estimate D2E/DX2 ! ! D34 D(2,3,10,14) -176.766 -177.2683 -177.1947 estimate D2E/DX2 ! ! D35 D(2,3,10,18) 70.0029 77.6173 61.5891 estimate D2E/DX2 ! ! D36 D(4,3,10,13) 43.477 30.2937 60.4962 estimate D2E/DX2 ! ! D37 D(4,3,10,14) -69.8238 -77.731 -62.3961 estimate D2E/DX2 ! ! D38 D(4,3,10,18) 176.945 177.1545 176.3876 estimate D2E/DX2 ! ! D39 D(7,3,10,13) 175.87 179.6388 -179.2738 estimate D2E/DX2 ! ! D40 D(7,3,10,14) 62.5691 71.6141 57.8339 estimate D2E/DX2 ! ! D41 D(7,3,10,18) -50.662 -33.5003 -63.3823 estimate D2E/DX2 ! ! D42 D(3,4,5,1) 24.9936 45.0022 2.5718 estimate D2E/DX2 ! ! D43 D(9,4,5,1) -164.7579 -154.9269 -176.6701 estimate D2E/DX2 ! ! D44 D(3,10,13,12) 65.0736 69.8203 57.2626 estimate D2E/DX2 ! ! D45 D(3,10,13,17) -117.9425 -115.1171 -122.8086 estimate D2E/DX2 ! ! D46 D(14,10,13,12) 178.7536 179.1175 178.4429 estimate D2E/DX2 ! ! D47 D(14,10,13,17) -4.2626 -5.82 -1.6282 estimate D2E/DX2 ! ! D48 D(18,10,13,12) -54.9446 -52.9312 -57.7975 estimate D2E/DX2 ! ! D49 D(18,10,13,17) 122.0392 122.1313 122.1313 estimate D2E/DX2 ! ! D50 D(3,10,18,19) 55.4996 51.5022 60.2243 estimate D2E/DX2 ! ! D51 D(3,10,18,20) 173.3303 169.2567 177.9788 estimate D2E/DX2 ! ! D52 D(3,10,18,21) -67.8255 -73.2751 -61.2479 estimate D2E/DX2 ! ! D53 D(13,10,18,19) 176.0481 175.9799 175.9799 estimate D2E/DX2 ! ! D54 D(13,10,18,20) -66.1212 -66.2656 -66.2656 estimate D2E/DX2 ! ! D55 D(13,10,18,21) 52.723 51.2026 54.5077 estimate D2E/DX2 ! ! D56 D(14,10,18,19) -57.8219 -55.804 -59.756 estimate D2E/DX2 ! ! D57 D(14,10,18,20) 60.0087 61.9504 57.9984 estimate D2E/DX2 ! ! D58 D(14,10,18,21) 178.8529 179.4187 178.7717 estimate D2E/DX2 ! ! D59 D(2,11,12,13) -64.2843 -68.1569 -57.2636 estimate D2E/DX2 ! ! D60 D(2,11,12,16) 118.7386 116.7823 122.8083 estimate D2E/DX2 ! ! D61 D(15,11,12,13) -178.7631 -179.1196 -178.4445 estimate D2E/DX2 ! ! D62 D(15,11,12,16) 4.2598 5.8195 1.6274 estimate D2E/DX2 ! ! D63 D(21,11,12,13) 54.959 52.9295 57.7968 estimate D2E/DX2 ! ! D64 D(21,11,12,16) -122.0181 -122.1313 -122.1313 estimate D2E/DX2 ! ! D65 D(2,11,21,18) 66.9945 71.5647 61.2444 estimate D2E/DX2 ! ! D66 D(2,11,21,22) -174.1682 -170.9715 -177.9841 estimate D2E/DX2 ! ! D67 D(2,11,21,23) -56.3346 -53.2169 -60.2295 estimate D2E/DX2 ! ! D68 D(12,11,21,18) -52.7388 -51.2057 -54.5134 estimate D2E/DX2 ! ! D69 D(12,11,21,22) 66.0985 66.2581 66.2581 estimate D2E/DX2 ! ! D70 D(12,11,21,23) -176.0679 -175.9873 -175.9873 estimate D2E/DX2 ! ! D71 D(15,11,21,18) -178.8585 -179.4218 -178.7774 estimate D2E/DX2 ! ! D72 D(15,11,21,22) -60.0212 -61.9579 -58.0059 estimate D2E/DX2 ! ! D73 D(15,11,21,23) 57.8125 55.7967 59.7487 estimate D2E/DX2 ! ! D74 D(11,12,13,10) 0.0021 0.0019 0.0012 estimate D2E/DX2 ! ! D75 D(11,12,13,17) -176.6899 -174.2094 -179.9251 estimate D2E/DX2 ! ! D76 D(16,12,13,10) 176.6867 174.2112 179.9268 estimate D2E/DX2 ! ! D77 D(16,12,13,17) -0.0052 0.0 0.0004 estimate D2E/DX2 ! ! D78 D(10,18,21,11) 0.0072 0.002 0.0039 estimate D2E/DX2 ! ! D79 D(10,18,21,22) -117.3393 -115.094 -119.8534 estimate D2E/DX2 ! ! D80 D(10,18,21,23) 119.7972 118.4729 120.7729 estimate D2E/DX2 ! ! D81 D(19,18,21,11) -119.7857 -118.4658 -120.763 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 122.8678 126.4382 119.3797 estimate D2E/DX2 ! ! D83 D(19,18,21,23) 0.0043 0.0051 0.006 estimate D2E/DX2 ! ! D84 D(20,18,21,11) 117.3543 115.1011 119.8635 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 0.0078 0.0051 0.0062 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -122.8557 -126.428 -119.3674 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336372 1.051434 0.093993 2 6 0 0.077139 0.767793 -0.703931 3 6 0 0.073284 -0.752747 -0.702202 4 6 0 1.330707 -1.041582 0.096554 5 8 0 2.134087 0.002913 0.225195 6 1 0 -0.075843 1.165452 -1.698255 7 1 0 -0.081890 -1.152491 -1.695352 8 8 0 1.768456 2.102544 0.444769 9 8 0 1.756840 -2.094209 0.450037 10 6 0 -1.247749 -1.263108 0.307474 11 6 0 -1.241278 1.314191 0.304770 12 6 0 -0.900700 0.806221 1.695382 13 6 0 -0.904646 -0.754085 1.697031 14 1 0 -1.215799 -2.341330 0.355418 15 1 0 -1.204053 2.392345 0.350428 16 1 0 -0.747131 1.479524 2.513961 17 1 0 -0.754415 -1.426484 2.516971 18 6 0 -2.511612 -0.879471 -0.507896 19 1 0 -2.461193 -1.335802 -1.489919 20 1 0 -3.387020 -1.268276 -0.005561 21 6 0 -2.507122 0.935687 -0.509685 22 1 0 -3.380534 1.329779 -0.008000 23 1 0 -2.454531 1.390012 -1.492525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517499 0.000000 3 C 2.341877 1.520546 0.000000 4 C 2.093025 2.342232 1.517415 0.000000 5 O 1.323994 2.383139 2.382855 1.323986 0.000000 6 H 2.284624 1.081766 2.166529 3.173440 3.151975 7 H 3.173407 2.166956 1.081768 2.284439 3.151827 8 O 1.189357 2.441644 3.513095 3.193494 2.142509 9 O 3.193530 3.513417 2.441625 1.189354 2.142614 10 C 3.475681 2.627322 1.739264 2.596535 3.611979 11 C 2.599567 1.747642 2.648453 3.494013 3.621998 12 C 2.762076 2.591205 3.021164 3.309048 3.466509 13 C 3.294206 3.007429 2.590881 2.764233 3.460238 14 H 4.253560 3.529951 2.303018 2.870723 4.090743 15 H 2.884018 2.322131 3.554043 4.275665 4.107097 16 H 3.221877 3.397177 3.999978 4.064141 3.964877 17 H 4.047504 3.985040 3.391472 3.217811 3.954600 18 C 4.347142 3.074660 2.595284 3.892949 4.785242 19 H 4.757013 3.389103 2.717357 4.120919 5.084327 20 H 5.263212 4.078443 3.567182 4.724275 5.670256 21 C 3.892335 2.596984 3.089720 4.359593 4.790714 22 H 4.726212 3.571505 4.092394 5.275422 5.676795 23 H 4.123423 2.723672 3.406740 4.771357 5.092153 6 7 8 9 10 6 H 0.000000 7 H 2.317953 0.000000 8 O 2.978612 4.312673 0.000000 9 O 4.312688 2.978331 4.196772 0.000000 10 C 3.360686 2.320081 4.521498 3.120674 0.000000 11 C 2.322169 3.380709 3.114418 4.541697 2.577308 12 C 3.510870 4.000510 3.220074 4.126244 2.515721 13 C 3.987418 3.513391 4.107793 3.230238 1.519109 14 H 4.220734 2.627688 5.353670 2.984393 1.079761 15 H 2.641065 4.243858 2.988092 5.376428 3.655966 16 H 4.276919 5.008829 3.316306 4.827134 3.555451 17 H 4.994669 4.274463 4.807591 3.320313 2.269791 18 C 3.395826 2.718114 5.302731 4.540143 1.552209 19 H 3.462596 2.395181 5.784044 4.704297 2.169874 20 H 4.444338 3.713851 6.176096 5.229630 2.162060 21 C 2.715991 3.412924 4.533553 5.318149 2.662418 22 H 3.715500 4.459807 5.226304 6.190808 3.372144 23 H 2.398105 3.483517 4.700471 5.800775 3.425691 11 12 13 14 15 11 C 0.000000 12 C 1.519154 0.000000 13 C 2.515845 1.560311 0.000000 14 H 3.655961 3.435385 2.101449 0.000000 15 H 1.079762 2.101598 3.435550 4.733692 0.000000 16 H 2.269811 1.070978 2.383526 4.413376 2.392257 17 H 3.555583 2.383564 1.070977 2.392098 4.413562 18 C 2.662016 3.207963 2.731256 2.135761 3.626459 19 H 3.425137 4.143614 3.594145 2.442818 4.343542 20 H 3.371892 3.657668 3.053751 2.448664 4.276941 21 C 1.552084 2.731241 3.208248 3.626950 2.135331 22 H 2.162055 3.053719 3.657819 4.277288 2.448384 23 H 2.169793 3.594155 4.143978 4.344222 2.442302 16 17 18 19 20 16 H 0.000000 17 H 2.906018 0.000000 18 C 4.220174 3.540732 0.000000 19 H 5.186051 4.356200 1.084043 0.000000 20 H 4.568087 3.649495 1.081596 1.750723 0.000000 21 C 3.540588 4.220484 1.815165 2.474395 2.426070 22 H 3.649318 4.568256 2.426048 3.185372 2.598064 23 H 4.356048 5.186434 2.474531 2.725823 3.185450 21 22 23 21 C 0.000000 22 H 1.081593 0.000000 23 H 1.084043 1.750692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.411618 1.052598 -0.223004 2 6 0 0.096177 0.752655 -0.917593 3 6 0 0.110313 -0.767820 -0.913707 4 6 0 1.430732 -1.040333 -0.217445 5 8 0 2.229502 0.013683 -0.154573 6 1 0 -0.140267 1.146372 -1.897030 7 1 0 -0.118868 -1.171474 -1.890826 8 8 0 1.857938 2.109400 0.090905 9 8 0 1.896017 -2.087185 0.102204 10 6 0 -1.119915 -1.291293 0.198749 11 6 0 -1.143918 1.285896 0.192393 12 6 0 -0.687590 0.784903 1.552025 13 6 0 -0.673087 -0.775336 1.555887 14 1 0 -1.071596 -2.368967 0.245307 15 1 0 -1.115822 2.364504 0.233620 16 1 0 -0.477141 1.461703 2.354924 17 1 0 -0.450068 -1.444181 2.362052 18 6 0 -2.449190 -0.924095 -0.513675 19 1 0 -2.471896 -1.381923 -1.496033 20 1 0 -3.277129 -1.321945 0.057362 21 6 0 -2.466154 0.890985 -0.518032 22 1 0 -3.301338 1.276000 0.051243 23 1 0 -2.497443 1.343773 -1.502488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929259 0.8804584 0.6789121 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4829776970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.563574086 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0032 ********************************************************************** 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) (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) (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) (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 -- -20.54529 -20.45790 -20.45725 -11.34413 -11.34322 Alpha occ. eigenvalues -- -11.23286 -11.23236 -11.23081 -11.23033 -11.22812 Alpha occ. eigenvalues -- -11.22692 -11.21588 -11.21575 -1.56473 -1.43622 Alpha occ. eigenvalues -- -1.38749 -1.17082 -1.07049 -1.04586 -0.99992 Alpha occ. eigenvalues -- -0.93111 -0.88053 -0.86001 -0.83300 -0.79942 Alpha occ. eigenvalues -- -0.72653 -0.72164 -0.69818 -0.67574 -0.66661 Alpha occ. eigenvalues -- -0.63341 -0.62161 -0.61056 -0.59321 -0.57225 Alpha occ. eigenvalues -- -0.57150 -0.56081 -0.53727 -0.53192 -0.51140 Alpha occ. eigenvalues -- -0.50982 -0.46516 -0.44776 -0.44213 -0.42502 Alpha occ. eigenvalues -- -0.40975 -0.33718 Alpha virt. eigenvalues -- 0.09192 0.13412 0.16347 0.22986 0.26076 Alpha virt. eigenvalues -- 0.27359 0.27725 0.28814 0.29441 0.32298 Alpha virt. eigenvalues -- 0.32736 0.32932 0.33838 0.34708 0.37464 Alpha virt. eigenvalues -- 0.37631 0.38169 0.39436 0.40736 0.40868 Alpha virt. eigenvalues -- 0.46425 0.50483 0.50891 0.53812 0.58350 Alpha virt. eigenvalues -- 0.59150 0.65251 0.70228 0.82853 0.86658 Alpha virt. eigenvalues -- 0.90749 0.92512 0.94796 0.95811 0.96594 Alpha virt. eigenvalues -- 0.97800 0.98230 1.00843 1.02581 1.02827 Alpha virt. eigenvalues -- 1.05336 1.07101 1.08630 1.11923 1.13122 Alpha virt. eigenvalues -- 1.14762 1.15652 1.17157 1.19096 1.22335 Alpha virt. eigenvalues -- 1.22997 1.25305 1.25516 1.28284 1.30753 Alpha virt. eigenvalues -- 1.31175 1.33936 1.35204 1.36682 1.37872 Alpha virt. eigenvalues -- 1.38174 1.39473 1.40865 1.45289 1.52206 Alpha virt. eigenvalues -- 1.57814 1.62184 1.71465 1.75948 1.82074 Alpha virt. eigenvalues -- 1.84491 1.85354 1.89821 1.91484 1.93396 Alpha virt. eigenvalues -- 1.99236 2.01401 2.05701 2.06198 2.12654 Alpha virt. eigenvalues -- 2.15629 2.25076 2.46740 2.54308 2.64702 Alpha virt. eigenvalues -- 2.71968 3.30459 3.61436 3.68493 3.94402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.513571 0.103039 -0.072653 -0.136815 0.175137 -0.018780 2 C 0.103039 6.117020 0.023478 -0.071948 -0.096227 0.399766 3 C -0.072653 0.023478 6.126434 0.102371 -0.096241 -0.041987 4 C -0.136815 -0.071948 0.102371 4.512240 0.175388 0.002774 5 O 0.175137 -0.096227 -0.096241 0.175388 8.663415 0.000325 6 H -0.018780 0.399766 -0.041987 0.002774 0.000325 0.392216 7 H 0.002777 -0.041732 0.400449 -0.018806 0.000323 -0.001073 8 O 0.582076 -0.083502 0.002919 -0.003609 -0.069460 -0.001272 9 O -0.003630 0.002930 -0.083586 0.582396 -0.069434 -0.000013 10 C 0.007064 -0.043143 0.226960 -0.051509 0.001177 0.002122 11 C -0.051123 0.231191 -0.039458 0.006664 0.001163 -0.017312 12 C -0.010689 -0.074138 -0.007880 0.004787 -0.001315 0.001892 13 C 0.004821 -0.008473 -0.074333 -0.010289 -0.001287 0.000135 14 H -0.000101 0.002246 -0.028984 0.001119 0.000034 -0.000035 15 H 0.001106 -0.026895 0.002013 -0.000089 0.000032 -0.001140 16 H -0.000494 0.001663 -0.000070 0.000058 0.000001 -0.000008 17 H 0.000059 -0.000073 0.001670 -0.000480 0.000002 0.000000 18 C -0.000137 -0.002873 -0.081219 0.002194 -0.000019 0.000055 19 H -0.000004 0.000676 -0.002464 0.000041 0.000000 -0.000117 20 H 0.000003 -0.000016 0.003328 -0.000049 0.000000 0.000001 21 C 0.002170 -0.080885 -0.002471 -0.000142 -0.000018 0.000465 22 H -0.000049 0.003322 -0.000020 0.000003 0.000000 -0.000019 23 H 0.000040 -0.002528 0.000660 -0.000003 0.000000 0.001571 7 8 9 10 11 12 1 C 0.002777 0.582076 -0.003630 0.007064 -0.051123 -0.010689 2 C -0.041732 -0.083502 0.002930 -0.043143 0.231191 -0.074138 3 C 0.400449 0.002919 -0.083586 0.226960 -0.039458 -0.007880 4 C -0.018806 -0.003609 0.582396 -0.051509 0.006664 0.004787 5 O 0.000323 -0.069460 -0.069434 0.001177 0.001163 -0.001315 6 H -0.001073 -0.001272 -0.000013 0.002122 -0.017312 0.001892 7 H 0.390848 -0.000013 -0.001275 -0.017077 0.002002 0.000113 8 O -0.000013 8.146667 -0.000006 -0.000014 0.001434 -0.001949 9 O -0.001275 -0.000006 8.145937 0.001378 -0.000014 -0.000036 10 C -0.017077 -0.000014 0.001378 5.557784 -0.058059 -0.095906 11 C 0.002002 0.001434 -0.000014 -0.058059 5.550981 0.292700 12 C 0.000113 -0.001949 -0.000036 -0.095906 0.292700 5.312225 13 C 0.001882 -0.000048 -0.001948 0.294050 -0.095648 0.508886 14 H -0.001233 0.000000 0.001947 0.393463 -0.000126 0.003175 15 H -0.000031 0.001879 0.000000 -0.000131 0.393633 -0.046257 16 H 0.000000 -0.000102 0.000000 0.001388 -0.033123 0.393110 17 H -0.000008 0.000000 -0.000100 -0.033151 0.001387 -0.017508 18 C 0.000443 0.000000 0.000009 0.241188 -0.052543 0.000308 19 H 0.001567 0.000000 0.000000 -0.047820 0.001685 -0.000096 20 H -0.000017 0.000000 0.000000 -0.048742 0.001565 0.000452 21 C 0.000034 0.000010 0.000000 -0.052601 0.240613 -0.040518 22 H 0.000001 0.000000 0.000000 0.001568 -0.048837 -0.000191 23 H -0.000112 0.000000 0.000000 0.001684 -0.047785 0.002410 13 14 15 16 17 18 1 C 0.004821 -0.000101 0.001106 -0.000494 0.000059 -0.000137 2 C -0.008473 0.002246 -0.026895 0.001663 -0.000073 -0.002873 3 C -0.074333 -0.028984 0.002013 -0.000070 0.001670 -0.081219 4 C -0.010289 0.001119 -0.000089 0.000058 -0.000480 0.002194 5 O -0.001287 0.000034 0.000032 0.000001 0.000002 -0.000019 6 H 0.000135 -0.000035 -0.001140 -0.000008 0.000000 0.000055 7 H 0.001882 -0.001233 -0.000031 0.000000 -0.000008 0.000443 8 O -0.000048 0.000000 0.001879 -0.000102 0.000000 0.000000 9 O -0.001948 0.001947 0.000000 0.000000 -0.000100 0.000009 10 C 0.294050 0.393463 -0.000131 0.001388 -0.033151 0.241188 11 C -0.095648 -0.000126 0.393633 -0.033123 0.001387 -0.052543 12 C 0.508886 0.003175 -0.046257 0.393110 -0.017508 0.000308 13 C 5.311698 -0.046060 0.003161 -0.017451 0.393311 -0.040378 14 H -0.046060 0.461582 0.000006 -0.000021 -0.001919 -0.042865 15 H 0.003161 0.000006 0.460358 -0.001880 -0.000021 0.002306 16 H -0.017451 -0.000021 -0.001880 0.390443 0.000056 -0.000016 17 H 0.393311 -0.001919 -0.000021 0.000056 0.390313 0.000703 18 C -0.040378 -0.042865 0.002306 -0.000016 0.000703 5.321751 19 H 0.002399 -0.000887 -0.000024 0.000000 -0.000011 0.380399 20 H -0.000162 -0.000816 -0.000021 0.000000 0.000041 0.385029 21 C 0.000297 0.002312 -0.043085 0.000702 -0.000016 0.298945 22 H 0.000458 -0.000021 -0.000735 0.000043 0.000000 -0.019565 23 H -0.000095 -0.000024 -0.000938 -0.000011 0.000000 -0.019338 19 20 21 22 23 1 C -0.000004 0.000003 0.002170 -0.000049 0.000040 2 C 0.000676 -0.000016 -0.080885 0.003322 -0.002528 3 C -0.002464 0.003328 -0.002471 -0.000020 0.000660 4 C 0.000041 -0.000049 -0.000142 0.000003 -0.000003 5 O 0.000000 0.000000 -0.000018 0.000000 0.000000 6 H -0.000117 0.000001 0.000465 -0.000019 0.001571 7 H 0.001567 -0.000017 0.000034 0.000001 -0.000112 8 O 0.000000 0.000000 0.000010 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.047820 -0.048742 -0.052601 0.001568 0.001684 11 C 0.001685 0.001565 0.240613 -0.048837 -0.047785 12 C -0.000096 0.000452 -0.040518 -0.000191 0.002410 13 C 0.002399 -0.000162 0.000297 0.000458 -0.000095 14 H -0.000887 -0.000816 0.002312 -0.000021 -0.000024 15 H -0.000024 -0.000021 -0.043085 -0.000735 -0.000938 16 H 0.000000 0.000000 0.000702 0.000043 -0.000011 17 H -0.000011 0.000041 -0.000016 0.000000 0.000000 18 C 0.380399 0.385029 0.298945 -0.019565 -0.019338 19 H 0.495794 -0.028264 -0.019359 0.000569 -0.000274 20 H -0.028264 0.477667 -0.019554 -0.000759 0.000565 21 C -0.019359 -0.019554 5.322928 0.384830 0.380367 22 H 0.000569 -0.000759 0.384830 0.478277 -0.028293 23 H -0.000274 0.000565 0.380367 -0.028293 0.495619 Mulliken charges: 1 1 C 0.902612 2 C -0.352901 3 C -0.358918 4 C 0.903705 5 O -0.682997 6 H 0.280434 7 H 0.280935 8 O -0.575011 9 O -0.574557 10 C -0.281671 11 C -0.280991 12 C -0.223573 13 C -0.224925 14 H 0.257209 15 H 0.256754 16 H 0.265711 17 H 0.265744 18 C -0.374379 19 H 0.216190 20 H 0.229749 21 C -0.375024 22 H 0.229419 23 H 0.216487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.902612 2 C -0.072467 3 C -0.077983 4 C 0.903705 5 O -0.682997 8 O -0.575011 9 O -0.574557 10 C -0.024463 11 C -0.024237 12 C 0.042138 13 C 0.040818 18 C 0.071560 21 C 0.070881 Electronic spatial extent (au): = 1858.8072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3243 Y= -0.0448 Z= -1.7313 Tot= 6.5571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4108 YY= -84.5685 ZZ= -69.0110 XY= -0.0603 XZ= -0.9495 YZ= 0.0968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7474 YY= -3.9050 ZZ= 11.6524 XY= -0.0603 XZ= -0.9495 YZ= 0.0968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5403 YYY= -0.4528 ZZZ= -2.0983 XYY= -30.8434 XXY= 0.4982 XXZ= -8.3446 XZZ= 9.8755 YZZ= 0.0488 YYZ= -0.1530 XYZ= 0.0295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1297.3120 YYYY= -823.9756 ZZZZ= -354.0572 XXXY= 0.6984 XXXZ= -4.6269 YYYX= -0.6084 YYYZ= 0.4595 ZZZX= 11.2305 ZZZY= 0.1099 XXYY= -377.1095 XXZZ= -274.5042 YYZZ= -166.1707 XXYZ= 0.2217 YYXZ= -7.7970 ZZXY= -0.2636 N-N= 8.254829776970D+02 E-N=-3.067286572271D+03 KE= 6.036132257068D+02 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 0.021406452 0.105224470 -0.040685653 2 6 -0.050589914 -0.002481974 0.049137819 3 6 -0.052093494 0.007097948 0.050407018 4 6 0.020680303 -0.105120467 -0.040045627 5 8 -0.008185759 -0.000064455 0.010222329 6 1 0.015145741 0.011520809 0.008161216 7 1 0.014612068 -0.011552023 0.008395078 8 8 -0.015731151 0.025120906 0.009255334 9 8 -0.015962249 -0.025028622 0.009198977 10 6 0.050909652 -0.014728220 -0.028755983 11 6 0.051209133 0.010159614 -0.028855574 12 6 -0.030509788 -0.169052568 -0.020713942 13 6 -0.029124249 0.169186434 -0.021222129 14 1 0.006017973 -0.003731900 -0.005912109 15 1 0.007434877 0.003419031 -0.006910155 16 1 0.004679341 -0.006188786 0.000422395 17 1 0.004666259 0.006169546 0.000379852 18 6 0.003864631 0.071315880 0.023377710 19 1 0.002390179 0.009109510 -0.000214474 20 1 -0.003170610 0.008872971 0.000439762 21 6 0.003248005 -0.071294018 0.023673897 22 1 -0.003315834 -0.008834991 0.000421609 23 1 0.002418434 -0.009119097 -0.000177349 ------------------------------------------------------------------- Cartesian Forces: Max 0.169186434 RMS 0.041447138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142747758 RMS 0.020195938 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00351 0.00361 0.00438 0.00655 0.00979 Eigenvalues --- 0.01060 0.01227 0.02162 0.02962 0.03053 Eigenvalues --- 0.03304 0.03334 0.03993 0.04179 0.04518 Eigenvalues --- 0.04894 0.05036 0.05074 0.05481 0.05955 Eigenvalues --- 0.05960 0.06649 0.06821 0.06907 0.07023 Eigenvalues --- 0.07187 0.09294 0.09740 0.10246 0.10466 Eigenvalues --- 0.10591 0.14272 0.14324 0.15292 0.15756 Eigenvalues --- 0.15966 0.15974 0.19140 0.21482 0.22920 Eigenvalues --- 0.24491 0.24572 0.25866 0.26114 0.27494 Eigenvalues --- 0.28046 0.28718 0.30118 0.30553 0.35510 Eigenvalues --- 0.35510 0.35782 0.35782 0.35802 0.35802 Eigenvalues --- 0.36023 0.36023 0.37107 0.37107 0.54640 Eigenvalues --- 0.57241 1.10358 1.103601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D85 D86 D82 D83 D84 1 0.18622 0.18593 0.18587 0.18558 0.17543 D79 D80 D81 D78 D74 1 0.17541 0.17511 0.17509 0.16462 0.13937 QST in optimization variable space. Eigenvectors 1 and 29 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00018 0.00018 -0.17387 0.10246 2 R2 0.07021 -0.07021 -0.00010 0.00361 3 R3 0.00000 0.00000 -0.00211 0.00438 4 R4 -0.00125 0.00125 0.00019 0.00655 5 R5 0.00000 0.00000 0.00721 0.00979 6 R6 -0.24204 0.24204 0.00002 0.01060 7 R7 -0.00019 0.00019 -0.00010 0.01227 8 R8 0.00000 0.00000 -0.00031 0.02162 9 R9 -0.23211 0.23211 -0.00456 0.02962 10 R10 0.07017 -0.07017 0.00051 0.03053 11 R11 0.00000 0.00000 -0.00528 0.03304 12 R12 -0.00027 0.00027 0.00339 0.03334 13 R13 0.00000 0.00000 0.00245 0.03993 14 R14 0.00025 -0.00025 0.00019 0.04179 15 R15 -0.00031 0.00031 0.00013 0.04518 16 R16 0.00000 0.00000 0.00009 0.04894 17 R17 0.00030 -0.00030 -0.00333 0.05036 18 R18 -0.27239 0.27239 0.00031 0.05074 19 R19 0.00000 0.00000 -0.00598 0.05481 20 R20 0.00000 0.00000 -0.00088 0.05955 21 R21 0.00000 0.00000 0.00000 0.05960 22 R22 0.00000 0.00000 -0.01715 0.06649 23 R23 -0.30365 0.30365 -0.00235 0.06821 24 R24 0.00000 0.00000 0.00117 0.06907 25 R25 0.00000 0.00000 -0.00075 0.07023 26 A1 -0.03731 0.03731 0.00021 0.07187 27 A2 -0.00034 0.00034 -0.00094 0.09294 28 A3 0.05844 -0.05844 0.00020 0.09740 29 A4 0.04690 -0.04690 0.00000 0.00351 30 A5 -0.17144 0.17144 -0.00602 0.10466 31 A6 0.05432 -0.05432 -0.02634 0.10591 32 A7 0.04067 -0.04067 -0.01694 0.14272 33 A8 0.01864 -0.01864 -0.03415 0.14324 34 A9 0.02708 -0.02708 0.00197 0.15292 35 A10 0.04697 -0.04697 0.00012 0.15756 36 A11 0.04063 -0.04063 0.00015 0.15966 37 A12 0.02812 -0.02812 0.00046 0.15974 38 A13 -0.17147 0.17147 0.00021 0.19140 39 A14 0.05264 -0.05264 0.05204 0.21482 40 A15 0.02325 -0.02325 -0.03643 0.22920 41 A16 -0.03731 0.03731 -0.01916 0.24491 42 A17 -0.00033 0.00033 0.00020 0.24572 43 A18 0.05841 -0.05841 -0.00004 0.25866 44 A19 0.09923 -0.09923 0.00158 0.26114 45 A20 0.02320 -0.02320 -0.00983 0.27494 46 A21 0.02742 -0.02742 0.00007 0.28046 47 A22 0.04485 -0.04485 0.00004 0.28718 48 A23 0.05248 -0.05248 -0.00401 0.30118 49 A24 -0.17746 0.17746 -0.00307 0.30553 50 A25 0.05216 -0.05216 -0.00177 0.35510 51 A26 0.02641 -0.02641 -0.00176 0.35510 52 A27 0.01791 -0.01791 -0.00277 0.35782 53 A28 0.04692 -0.04692 -0.00270 0.35782 54 A29 0.05239 -0.05239 -0.00021 0.35802 55 A30 -0.17751 0.17751 -0.00017 0.35802 56 A31 0.05226 -0.05226 0.00169 0.36023 57 A32 0.05069 -0.05069 0.00182 0.36023 58 A33 0.00007 -0.00007 -0.00145 0.37107 59 A34 -0.04923 0.04923 -0.00146 0.37107 60 A35 0.05074 -0.05074 0.03679 0.54640 61 A36 0.00004 -0.00004 0.00009 0.57241 62 A37 -0.04925 0.04925 0.00961 1.10358 63 A38 -0.00010 0.00010 0.00958 1.10360 64 A39 0.00011 -0.00011 0.000001000.00000 65 A40 0.05366 -0.05366 0.000001000.00000 66 A41 0.00002 -0.00002 0.000001000.00000 67 A42 -0.04215 0.04215 0.000001000.00000 68 A43 -0.00883 0.00883 0.000001000.00000 69 A44 0.05372 -0.05372 0.000001000.00000 70 A45 0.00012 -0.00012 0.000001000.00000 71 A46 -0.00014 0.00014 0.000001000.00000 72 A47 -0.00884 0.00884 0.000001000.00000 73 A48 -0.04217 0.04217 0.000001000.00000 74 A49 0.00003 -0.00003 0.000001000.00000 75 D1 -0.15252 0.15252 0.000001000.00000 76 D2 -0.13610 0.13610 0.000001000.00000 77 D3 -0.09734 0.09734 0.000001000.00000 78 D4 -0.01491 0.01491 0.000001000.00000 79 D5 0.00151 -0.00151 0.000001000.00000 80 D6 0.04027 -0.04027 0.000001000.00000 81 D7 0.23463 -0.23463 0.000001000.00000 82 D8 0.11949 -0.11949 0.000001000.00000 83 D9 -0.00001 0.00001 0.000001000.00000 84 D10 0.15428 -0.15428 0.000001000.00000 85 D11 0.08540 -0.08540 0.000001000.00000 86 D12 -0.15427 0.15427 0.000001000.00000 87 D13 0.00002 -0.00002 0.000001000.00000 88 D14 -0.06886 0.06886 0.000001000.00000 89 D15 -0.08547 0.08547 0.000001000.00000 90 D16 0.06882 -0.06882 0.000001000.00000 91 D17 -0.00006 0.00006 0.000001000.00000 92 D18 -0.16276 0.16276 0.000001000.00000 93 D19 -0.08311 0.08311 0.000001000.00000 94 D20 0.00474 -0.00474 0.000001000.00000 95 D21 -0.07985 0.07985 0.000001000.00000 96 D22 -0.00020 0.00020 0.000001000.00000 97 D23 0.08766 -0.08766 0.000001000.00000 98 D24 -0.00488 0.00488 0.000001000.00000 99 D25 0.07476 -0.07476 0.000001000.00000 100 D26 0.16262 -0.16262 0.000001000.00000 101 D27 0.15255 -0.15255 0.000001000.00000 102 D28 0.01496 -0.01496 0.000001000.00000 103 D29 0.13592 -0.13592 0.000001000.00000 104 D30 -0.00167 0.00167 0.000001000.00000 105 D31 0.08780 -0.08780 0.000001000.00000 106 D32 -0.04980 0.04980 0.000001000.00000 107 D33 0.08205 -0.08205 0.000001000.00000 108 D34 0.00040 -0.00040 0.000001000.00000 109 D35 -0.08911 0.08911 0.000001000.00000 110 D36 0.16679 -0.16679 0.000001000.00000 111 D37 0.08514 -0.08514 0.000001000.00000 112 D38 -0.00437 0.00437 0.000001000.00000 113 D39 0.00460 -0.00460 0.000001000.00000 114 D40 -0.07704 0.07704 0.000001000.00000 115 D41 -0.16655 0.16655 0.000001000.00000 116 D42 -0.23462 0.23462 0.000001000.00000 117 D43 -0.11948 0.11948 0.000001000.00000 118 D44 -0.06809 0.06809 0.000001000.00000 119 D45 -0.04158 0.04158 0.000001000.00000 120 D46 -0.00440 0.00440 0.000001000.00000 121 D47 0.02210 -0.02210 0.000001000.00000 122 D48 -0.02615 0.02615 0.000001000.00000 123 D49 0.00036 -0.00036 0.000001000.00000 124 D50 0.04914 -0.04914 0.000001000.00000 125 D51 0.04917 -0.04917 0.000001000.00000 126 D52 0.06759 -0.06759 0.000001000.00000 127 D53 -0.00016 0.00016 0.000001000.00000 128 D54 -0.00013 0.00013 0.000001000.00000 129 D55 0.01830 -0.01830 0.000001000.00000 130 D56 -0.02247 0.02247 0.000001000.00000 131 D57 -0.02244 0.02244 0.000001000.00000 132 D58 -0.00401 0.00401 0.000001000.00000 133 D59 0.05884 -0.05884 0.000001000.00000 134 D60 0.03230 -0.03230 0.000001000.00000 135 D61 0.00445 -0.00445 0.000001000.00000 136 D62 -0.02209 0.02209 0.000001000.00000 137 D63 0.02616 -0.02616 0.000001000.00000 138 D64 -0.00038 0.00038 0.000001000.00000 139 D65 -0.05812 0.05812 0.000001000.00000 140 D66 -0.03968 0.03968 0.000001000.00000 141 D67 -0.03965 0.03965 0.000001000.00000 142 D68 -0.01831 0.01831 0.000001000.00000 143 D69 0.00014 -0.00014 0.000001000.00000 144 D70 0.00016 -0.00016 0.000001000.00000 145 D71 0.00399 -0.00399 0.000001000.00000 146 D72 0.02244 -0.02244 0.000001000.00000 147 D73 0.02246 -0.02246 0.000001000.00000 148 D74 -0.00004 0.00004 0.000001000.00000 149 D75 -0.03142 0.03142 0.000001000.00000 150 D76 0.03137 -0.03137 0.000001000.00000 151 D77 0.00000 0.00000 0.000001000.00000 152 D78 0.00003 -0.00003 0.000001000.00000 153 D79 -0.02633 0.02633 0.000001000.00000 154 D80 0.01282 -0.01282 0.000001000.00000 155 D81 -0.01278 0.01278 0.000001000.00000 156 D82 -0.03913 0.03913 0.000001000.00000 157 D83 0.00001 -0.00001 0.000001000.00000 158 D84 0.02636 -0.02636 0.000001000.00000 159 D85 0.00000 0.00000 0.000001000.00000 160 D86 0.03915 -0.03915 0.000001000.00000 RFO step: Lambda0=2.324879260D-01 Lambda=-3.84886093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03719653 RMS(Int)= 0.00156111 Iteration 2 RMS(Cart)= 0.00164872 RMS(Int)= 0.00079916 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00079916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86766 -0.00383 0.00000 -0.00324 -0.00316 2.86449 R2 2.50199 0.06322 0.00000 -0.01743 -0.01787 2.48412 R3 2.24756 0.01922 0.00000 0.00329 0.00329 2.25085 R4 2.87342 0.03386 0.00000 0.01898 0.02066 2.89407 R5 2.04424 -0.00541 0.00000 -0.00267 -0.00267 2.04157 R6 3.30256 -0.05236 0.00000 0.10368 0.10396 3.40653 R7 2.86750 -0.00375 0.00000 -0.00312 -0.00301 2.86449 R8 2.04425 -0.00553 0.00000 -0.00273 -0.00273 2.04151 R9 3.28673 -0.05074 0.00000 0.09900 0.09935 3.38609 R10 2.50197 0.06341 0.00000 -0.01734 -0.01775 2.48422 R11 2.24755 0.01917 0.00000 0.00328 0.00328 2.25084 R12 2.87070 -0.01376 0.00000 -0.01067 -0.01097 2.85973 R13 2.04045 0.00364 0.00000 0.00179 0.00179 2.04224 R14 2.93325 -0.01382 0.00000 -0.00779 -0.00782 2.92543 R15 2.87078 -0.01340 0.00000 -0.01038 -0.01069 2.86010 R16 2.04045 0.00338 0.00000 0.00166 0.00166 2.04211 R17 2.93301 -0.01358 0.00000 -0.00758 -0.00761 2.92540 R18 2.94856 -0.14275 0.00000 0.06049 0.05950 3.00806 R19 2.02385 -0.00290 0.00000 -0.00138 -0.00138 2.02247 R20 2.02385 -0.00293 0.00000 -0.00140 -0.00140 2.02245 R21 2.04854 -0.00353 0.00000 -0.00175 -0.00175 2.04679 R22 2.04392 -0.00042 0.00000 -0.00021 -0.00021 2.04371 R23 3.43016 -0.08526 0.00000 0.10751 0.10735 3.53752 R24 2.04392 -0.00035 0.00000 -0.00017 -0.00017 2.04374 R25 2.04855 -0.00354 0.00000 -0.00176 -0.00176 2.04678 A1 1.98673 -0.03891 0.00000 -0.01055 -0.01441 1.97232 A2 2.24174 -0.00274 0.00000 0.00195 0.00298 2.24472 A3 2.03955 0.04374 0.00000 -0.00216 -0.00123 2.03832 A4 1.76035 0.02222 0.00000 -0.01601 -0.01791 1.74243 A5 2.13170 -0.02002 0.00000 0.10030 0.10123 2.23293 A6 1.83804 -0.00197 0.00000 -0.03151 -0.03153 1.80651 A7 1.94796 0.00259 0.00000 -0.02443 -0.02527 1.92270 A8 1.88607 -0.01141 0.00000 -0.02018 -0.02024 1.86583 A9 1.88484 0.00809 0.00000 -0.01863 -0.01956 1.86528 A10 1.76078 0.02157 0.00000 -0.01653 -0.01847 1.74231 A11 1.94856 0.00234 0.00000 -0.02502 -0.02586 1.92270 A12 1.87132 -0.00961 0.00000 -0.02457 -0.02463 1.84669 A13 2.13152 -0.01974 0.00000 0.10062 0.10158 2.23310 A14 1.84207 -0.00178 0.00000 -0.03028 -0.03047 1.81160 A15 1.89186 0.00734 0.00000 -0.01677 -0.01792 1.87394 A16 1.98647 -0.03850 0.00000 -0.01020 -0.01403 1.97243 A17 2.24185 -0.00308 0.00000 0.00162 0.00261 2.24446 A18 2.03972 0.04361 0.00000 -0.00232 -0.00143 2.03829 A19 1.82300 0.03631 0.00000 -0.03026 -0.03565 1.78735 A20 1.83500 0.00052 0.00000 -0.00866 -0.00938 1.82562 A21 1.87163 -0.01007 0.00000 -0.02984 -0.03012 1.84151 A22 1.81416 0.02039 0.00000 -0.01838 -0.02003 1.79413 A23 1.86221 0.01808 0.00000 -0.01925 -0.01986 1.84235 A24 2.19147 -0.03120 0.00000 0.08793 0.08860 2.28007 A25 1.86944 0.00289 0.00000 -0.02687 -0.02745 1.84198 A26 1.82830 0.00091 0.00000 -0.01013 -0.01070 1.81761 A27 1.88660 -0.01154 0.00000 -0.02571 -0.02594 1.86066 A28 1.80920 0.02082 0.00000 -0.01909 -0.02054 1.78866 A29 1.86235 0.01836 0.00000 -0.01881 -0.01944 1.84291 A30 2.19155 -0.03172 0.00000 0.08711 0.08778 2.27933 A31 1.86901 0.00316 0.00000 -0.02636 -0.02693 1.84208 A32 1.91216 0.01650 0.00000 -0.02081 -0.02121 1.89095 A33 2.11950 -0.00231 0.00000 0.00031 0.00049 2.12000 A34 2.25008 -0.01408 0.00000 0.02001 0.02021 2.27029 A35 1.91207 0.01619 0.00000 -0.02116 -0.02155 1.89051 A36 2.11954 -0.00221 0.00000 0.00044 0.00062 2.12016 A37 2.25015 -0.01388 0.00000 0.02022 0.02041 2.27056 A38 1.91129 -0.00027 0.00000 -0.00063 -0.00031 1.91098 A39 1.90308 0.00291 0.00000 0.00426 0.00428 1.90736 A40 1.81900 0.00498 0.00000 -0.02889 -0.02943 1.78957 A41 1.88289 0.00419 0.00000 0.00863 0.00845 1.89134 A42 2.00418 -0.00423 0.00000 0.01698 0.01666 2.02084 A43 1.94114 -0.00726 0.00000 -0.00168 -0.00133 1.93980 A44 1.81869 0.00507 0.00000 -0.02872 -0.02925 1.78945 A45 1.90323 0.00316 0.00000 0.00454 0.00452 1.90775 A46 1.91133 -0.00057 0.00000 -0.00098 -0.00063 1.91070 A47 1.94111 -0.00747 0.00000 -0.00204 -0.00168 1.93943 A48 2.00437 -0.00406 0.00000 0.01726 0.01693 2.02130 A49 1.88284 0.00420 0.00000 0.00861 0.00844 1.89128 D1 0.26646 -0.00803 0.00000 0.10255 0.10201 0.36847 D2 -1.90282 -0.01811 0.00000 0.08362 0.08338 -1.81943 D3 2.22693 -0.01271 0.00000 0.06458 0.06473 2.29166 D4 -3.06937 0.00939 0.00000 0.03392 0.03364 -3.03573 D5 1.04454 -0.00069 0.00000 0.01498 0.01501 1.05955 D6 -1.10890 0.00471 0.00000 -0.00406 -0.00364 -1.11254 D7 -0.43611 0.00512 0.00000 -0.16682 -0.16578 -0.60190 D8 2.87576 -0.00593 0.00000 -0.10728 -0.10683 2.76893 D9 0.00023 -0.00026 0.00000 -0.00041 -0.00043 -0.00020 D10 -2.28997 0.00767 0.00000 -0.09792 -0.09707 -2.38703 D11 1.92356 0.00338 0.00000 -0.04802 -0.04765 1.87591 D12 2.28999 -0.00795 0.00000 0.09739 0.09652 2.38652 D13 -0.00021 -0.00001 0.00000 -0.00012 -0.00011 -0.00032 D14 -2.06987 -0.00431 0.00000 0.04978 0.04930 -2.02057 D15 -1.92324 -0.00368 0.00000 0.04751 0.04713 -1.87611 D16 2.06975 0.00425 0.00000 -0.05000 -0.04951 2.02024 D17 0.00009 -0.00004 0.00000 -0.00009 -0.00009 -0.00001 D18 -0.76612 -0.03388 0.00000 0.07737 0.07775 -0.68837 D19 1.21484 -0.01754 0.00000 0.04019 0.04055 1.25539 D20 -3.08876 -0.00905 0.00000 -0.00879 -0.00807 -3.09683 D21 1.10391 -0.01423 0.00000 0.03820 0.03800 1.14191 D22 3.08486 0.00211 0.00000 0.00102 0.00081 3.08567 D23 -1.21874 0.01059 0.00000 -0.04796 -0.04781 -1.26655 D24 -3.06953 -0.01302 0.00000 -0.01334 -0.01321 -3.08274 D25 -1.08858 0.00331 0.00000 -0.05052 -0.05040 -1.13898 D26 0.89101 0.01180 0.00000 -0.09950 -0.09902 0.79199 D27 -0.26687 0.00852 0.00000 -0.10179 -0.10122 -0.36809 D28 3.06886 -0.00863 0.00000 -0.03223 -0.03191 3.03695 D29 1.90348 0.01785 0.00000 -0.08378 -0.08367 1.81982 D30 -1.04397 0.00070 0.00000 -0.01422 -0.01436 -1.05833 D31 -2.21278 0.01143 0.00000 -0.05936 -0.05946 -2.27224 D32 1.12296 -0.00572 0.00000 0.01020 0.00984 1.13280 D33 -1.10768 0.01428 0.00000 -0.03957 -0.03934 -1.14702 D34 -3.08515 -0.00210 0.00000 -0.00109 -0.00087 -3.08602 D35 1.22178 -0.01034 0.00000 0.04926 0.04903 1.27081 D36 0.75882 0.03391 0.00000 -0.07986 -0.08011 0.67871 D37 -1.21866 0.01754 0.00000 -0.04137 -0.04164 -1.26029 D38 3.08827 0.00929 0.00000 0.00898 0.00826 3.09654 D39 3.06951 0.01289 0.00000 0.01362 0.01347 3.08298 D40 1.09204 -0.00349 0.00000 0.05210 0.05194 1.14397 D41 -0.88422 -0.01173 0.00000 0.10245 0.10184 -0.78238 D42 0.43622 -0.00521 0.00000 0.16657 0.16556 0.60178 D43 -2.87557 0.00557 0.00000 0.10619 0.10575 -2.76982 D44 1.13575 0.00375 0.00000 0.04328 0.04289 1.17864 D45 -2.05849 0.00519 0.00000 0.03487 0.03479 -2.02370 D46 3.11984 0.00034 0.00000 -0.00246 -0.00279 3.11704 D47 -0.07440 0.00178 0.00000 -0.01087 -0.01090 -0.08530 D48 -0.95896 -0.00323 0.00000 0.01423 0.01389 -0.94507 D49 2.12999 -0.00180 0.00000 0.00582 0.00579 2.13577 D50 0.96865 -0.00365 0.00000 -0.04222 -0.04184 0.92681 D51 3.02518 0.00295 0.00000 -0.02968 -0.02927 2.99591 D52 -1.18378 -0.00143 0.00000 -0.04500 -0.04426 -1.22804 D53 3.07262 -0.00515 0.00000 -0.01002 -0.00983 3.06279 D54 -1.15403 0.00144 0.00000 0.00251 0.00274 -1.15129 D55 0.92019 -0.00293 0.00000 -0.01280 -0.01225 0.90794 D56 -1.00918 -0.00254 0.00000 0.01020 0.00999 -0.99919 D57 1.04735 0.00405 0.00000 0.02274 0.02256 1.06991 D58 3.12157 -0.00032 0.00000 0.00742 0.00757 3.12914 D59 -1.12197 -0.00470 0.00000 -0.03776 -0.03728 -1.15925 D60 2.07238 -0.00625 0.00000 -0.02953 -0.02935 2.04303 D61 -3.12000 0.00008 0.00000 0.00380 0.00414 -3.11587 D62 0.07435 -0.00147 0.00000 0.01203 0.01207 0.08642 D63 0.95921 0.00339 0.00000 -0.01340 -0.01311 0.94611 D64 -2.12962 0.00184 0.00000 -0.00517 -0.00517 -2.13479 D65 1.16927 0.00237 0.00000 0.03958 0.03878 1.20805 D66 -3.03981 -0.00208 0.00000 0.02406 0.02359 -3.01622 D67 -0.98322 0.00450 0.00000 0.03655 0.03610 -0.94712 D68 -0.92047 0.00288 0.00000 0.01226 0.01174 -0.90873 D69 1.15364 -0.00158 0.00000 -0.00326 -0.00345 1.15019 D70 -3.07296 0.00501 0.00000 0.00922 0.00906 -3.06390 D71 -3.12167 -0.00001 0.00000 -0.00841 -0.00857 -3.13024 D72 -1.04757 -0.00446 0.00000 -0.02393 -0.02376 -1.07133 D73 1.00902 0.00213 0.00000 -0.01145 -0.01125 0.99777 D74 0.00004 -0.00024 0.00000 -0.00061 -0.00058 -0.00055 D75 -3.08382 -0.00239 0.00000 0.00955 0.00942 -3.07440 D76 3.08377 0.00203 0.00000 -0.01056 -0.01038 3.07338 D77 -0.00009 -0.00011 0.00000 -0.00040 -0.00039 -0.00048 D78 0.00013 0.00023 0.00000 0.00042 0.00039 0.00052 D79 -2.04796 -0.00275 0.00000 0.01238 0.01215 -2.03581 D80 2.09086 0.00070 0.00000 -0.01066 -0.01106 2.07980 D81 -2.09065 -0.00047 0.00000 0.01134 0.01171 -2.07894 D82 2.14445 -0.00344 0.00000 0.02330 0.02347 2.16791 D83 0.00008 0.00001 0.00000 0.00026 0.00026 0.00034 D84 2.04822 0.00296 0.00000 -0.01179 -0.01159 2.03663 D85 0.00014 -0.00001 0.00000 0.00017 0.00017 0.00030 D86 -2.14424 0.00343 0.00000 -0.02287 -0.02304 -2.16728 Item Value Threshold Converged? Maximum Force 0.142748 0.000450 NO RMS Force 0.020196 0.000300 NO Maximum Displacement 0.143218 0.001800 NO RMS Displacement 0.037346 0.001200 NO Predicted change in Energy= 7.072179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321626 1.028140 0.115075 2 6 0 0.090551 0.770971 -0.731119 3 6 0 0.087351 -0.760501 -0.729596 4 6 0 1.317536 -1.020945 0.116890 5 8 0 2.142384 0.002023 0.153164 6 1 0 -0.123427 1.142812 -1.722638 7 1 0 -0.128495 -1.133409 -1.720275 8 8 0 1.741242 2.066516 0.520557 9 8 0 1.733379 -2.060448 0.523349 10 6 0 -1.272343 -1.244706 0.332226 11 6 0 -1.267578 1.299034 0.330109 12 6 0 -0.865603 0.823124 1.709457 13 6 0 -0.868110 -0.768673 1.710658 14 1 0 -1.234929 -2.323890 0.375709 15 1 0 -1.225658 2.378066 0.371500 16 1 0 -0.688622 1.512505 2.508741 17 1 0 -0.692959 -1.457615 2.510713 18 6 0 -2.515205 -0.907130 -0.526759 19 1 0 -2.422748 -1.379017 -1.497280 20 1 0 -3.400559 -1.295433 -0.042010 21 6 0 -2.512045 0.964841 -0.527853 22 1 0 -3.396077 1.356328 -0.043216 23 1 0 -2.418343 1.435719 -1.498741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515824 0.000000 3 C 2.331552 1.531476 0.000000 4 C 2.049090 2.331432 1.515824 0.000000 5 O 1.314538 2.362892 2.363020 1.314593 0.000000 6 H 2.340622 1.080352 2.157118 3.184663 3.154985 7 H 3.184910 2.157099 1.080322 2.340689 3.155292 8 O 1.191100 2.443340 3.505747 3.142434 2.134953 9 O 3.142547 3.505639 2.443182 1.191092 2.134972 10 C 3.455670 2.655398 1.791840 2.608431 3.639610 11 C 2.612202 1.802657 2.683373 3.480025 3.652587 12 C 2.714416 2.621710 3.060223 3.271537 3.484858 13 C 3.251056 3.041679 2.620651 2.716760 3.476037 14 H 4.223743 3.544028 2.326867 2.877452 4.106780 15 H 2.894255 2.351793 3.575893 4.252756 4.127585 16 H 3.163123 3.413749 4.031813 4.020447 3.980565 17 H 3.997075 4.011229 3.405063 3.156447 3.965822 18 C 4.344938 3.106083 2.614563 3.888076 4.793953 19 H 4.734388 3.395015 2.696758 4.089435 5.046946 20 H 5.265235 4.114942 3.595058 4.728743 5.696113 21 C 3.887723 2.617710 3.126398 4.361734 4.801511 22 H 4.731752 3.601726 4.133564 5.281591 5.705020 23 H 4.093640 2.706600 3.419571 4.754182 5.058113 6 7 8 9 10 6 H 0.000000 7 H 2.276227 0.000000 8 O 3.059762 4.330908 0.000000 9 O 4.330480 3.059382 4.126972 0.000000 10 C 3.353016 2.352347 4.481223 3.120309 0.000000 11 C 2.355262 3.379107 3.110997 4.508792 2.543745 12 C 3.525947 4.016765 3.123323 4.059131 2.517563 13 C 3.999481 3.528649 4.032785 3.137855 1.513304 14 H 4.201965 2.652279 5.306057 2.983631 1.080707 15 H 2.669491 4.231991 2.986935 5.336606 3.623286 16 H 4.284938 5.019879 3.188111 4.751197 3.560922 17 H 5.000784 4.280769 4.722876 3.193766 2.264249 18 C 3.369420 2.678071 5.296866 4.525852 1.548069 19 H 3.420129 2.318113 5.769071 4.671261 2.165309 20 H 4.416916 3.680928 6.169060 5.221322 2.161464 21 C 2.676692 3.392025 4.517002 5.317990 2.675573 22 H 3.684602 4.437162 5.216729 6.189238 3.378843 23 H 2.324342 3.448608 4.666650 5.792134 3.442446 11 12 13 14 15 11 C 0.000000 12 C 1.513497 0.000000 13 C 2.518115 1.591799 0.000000 14 H 3.623357 3.437874 2.082150 0.000000 15 H 1.080639 2.082693 3.438481 4.701967 0.000000 16 H 2.264332 1.070245 2.423412 4.423370 2.367573 17 H 3.561507 2.423548 1.070237 2.366941 4.424076 18 C 2.675436 3.273473 2.781749 2.112051 3.641746 19 H 3.441762 4.190142 3.616668 2.410764 4.363604 20 H 3.379251 3.739241 3.124520 2.433549 4.289030 21 C 1.548057 2.781440 3.273916 3.641867 2.112068 22 H 2.161750 3.124014 3.739294 4.288363 2.434472 23 H 2.165095 3.616463 4.190800 4.364480 2.410045 16 17 18 19 20 16 H 0.000000 17 H 2.970124 0.000000 18 C 4.290140 3.584669 0.000000 19 H 5.236058 4.366046 1.083114 0.000000 20 H 4.663202 3.724755 1.081487 1.755252 0.000000 21 C 3.584091 4.290717 1.871974 2.537997 2.476760 22 H 3.723867 4.663440 2.476488 3.247119 2.651765 23 H 4.365518 5.236798 2.538321 2.814739 3.247461 21 22 23 21 C 0.000000 22 H 1.081503 0.000000 23 H 1.083111 1.755227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.395392 1.032244 -0.229607 2 6 0 0.094313 0.754500 -0.956087 3 6 0 0.112839 -0.776850 -0.949588 4 6 0 1.420350 -1.016677 -0.221151 5 8 0 2.230486 0.017674 -0.265358 6 1 0 -0.216683 1.119037 -1.924362 7 1 0 -0.189448 -1.157006 -1.914574 8 8 0 1.836429 2.078044 0.131649 9 8 0 1.886987 -2.048586 0.147784 10 6 0 -1.134624 -1.275051 0.236295 11 6 0 -1.165906 1.268481 0.225964 12 6 0 -0.630015 0.804159 1.563088 13 6 0 -0.609979 -0.787501 1.569386 14 1 0 -1.078112 -2.353419 0.279386 15 1 0 -1.135500 2.348158 0.259951 16 1 0 -0.388778 1.499387 2.340191 17 1 0 -0.351079 -1.470476 2.351641 18 6 0 -2.457012 -0.958329 -0.503635 19 1 0 -2.449099 -1.433131 -1.477102 20 1 0 -3.287587 -1.356639 0.063027 21 6 0 -2.480333 0.913486 -0.510744 22 1 0 -3.320586 1.294903 0.053299 23 1 0 -2.484493 1.381367 -1.487576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946844 0.8779660 0.6850018 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1075681135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000962 -0.005707 -0.001123 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.496000908 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0033 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 0.023994320 0.133710362 -0.054239959 2 6 -0.062921091 -0.016780639 0.060021960 3 6 -0.064613684 0.022573265 0.061745510 4 6 0.023247307 -0.133694588 -0.053653006 5 8 0.005393222 -0.000097230 0.015112748 6 1 0.020565663 0.017463144 0.008359013 7 1 0.019935202 -0.017574930 0.008667329 8 8 -0.019163195 0.022820012 0.013312120 9 8 -0.019370911 -0.022785931 0.013310528 10 6 0.059922631 -0.029189205 -0.035158130 11 6 0.060031911 0.023486354 -0.035001972 12 6 -0.036949874 -0.178766668 -0.021907702 13 6 -0.035727840 0.178973711 -0.022336825 14 1 0.006635377 -0.004579074 -0.005738452 15 1 0.008312552 0.004239623 -0.006952994 16 1 0.005875169 -0.006342550 0.000431183 17 1 0.005788811 0.006343217 0.000409924 18 6 0.001589658 0.082045672 0.027188092 19 1 0.001977495 0.009703585 -0.000356881 20 1 -0.003735567 0.009554191 -0.000135974 21 6 0.001027432 -0.081912165 0.027444930 22 1 -0.003848444 -0.009470856 -0.000168075 23 1 0.002033858 -0.009719300 -0.000353366 ------------------------------------------------------------------- Cartesian Forces: Max 0.178973711 RMS 0.047761243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145937243 RMS 0.022204938 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 --- 0.00356 0.00361 0.00386 0.00677 0.00689 Eigenvalues --- 0.01112 0.01246 0.02215 0.03021 0.03149 Eigenvalues --- 0.03192 0.03338 0.03665 0.04025 0.04514 Eigenvalues --- 0.04745 0.04856 0.05122 0.05560 0.05801 Eigenvalues --- 0.06311 0.06613 0.06662 0.06710 0.07033 Eigenvalues --- 0.07193 0.08032 0.09401 0.09837 0.10571 Eigenvalues --- 0.11108 0.13881 0.15045 0.15199 0.15789 Eigenvalues --- 0.15951 0.15962 0.19186 0.20606 0.23113 Eigenvalues --- 0.24100 0.24198 0.25874 0.25899 0.27478 Eigenvalues --- 0.28077 0.28342 0.30088 0.30559 0.35507 Eigenvalues --- 0.35510 0.35774 0.35782 0.35802 0.35802 Eigenvalues --- 0.36016 0.36023 0.37106 0.37107 0.54076 Eigenvalues --- 0.56384 1.10340 1.103591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D77 D75 D76 D45 D60 1 0.37791 0.24290 0.23844 -0.18309 -0.17919 D47 D62 D49 D64 D85 1 -0.17758 -0.17387 -0.17262 -0.16852 0.13993 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00165 0.00165 -0.21076 0.08032 2 R2 0.07870 -0.07870 -0.00039 0.00361 3 R3 0.00152 -0.00152 0.00505 0.00386 4 R4 -0.00531 0.00531 0.00340 0.00677 5 R5 -0.00123 0.00123 -0.00779 0.00689 6 R6 -0.25503 0.25503 0.00000 0.01112 7 R7 -0.00169 0.00169 -0.00010 0.01246 8 R8 -0.00126 0.00126 -0.00006 0.02215 9 R9 -0.24509 0.24509 -0.00025 0.03021 10 R10 0.07866 -0.07866 -0.00057 0.03149 11 R11 0.00151 -0.00151 -0.00076 0.03192 12 R12 -0.00089 0.00089 0.00675 0.03338 13 R13 0.00082 -0.00082 -0.00287 0.03665 14 R14 -0.00338 0.00338 0.00016 0.04025 15 R15 -0.00074 0.00074 0.00007 0.04514 16 R16 0.00076 -0.00076 0.00008 0.04745 17 R17 -0.00332 0.00332 0.00131 0.04856 18 R18 -0.29564 0.29564 0.00022 0.05122 19 R19 -0.00064 0.00064 -0.00542 0.05560 20 R20 -0.00064 0.00064 -0.00036 0.05801 21 R21 -0.00081 0.00081 0.00034 0.06311 22 R22 -0.00010 0.00010 0.00178 0.06613 23 R23 -0.32620 0.32620 -0.00052 0.06662 24 R24 -0.00008 0.00008 -0.00878 0.06710 25 R25 -0.00081 0.00081 0.00051 0.07033 26 A1 -0.03829 0.03829 0.01434 0.07193 27 A2 -0.00286 0.00286 -0.00006 0.00356 28 A3 0.06960 -0.06960 0.00351 0.09401 29 A4 0.05455 -0.05455 0.00086 0.09837 30 A5 -0.18493 0.18493 -0.00068 0.10571 31 A6 0.05158 -0.05158 -0.02176 0.11108 32 A7 0.05899 -0.05899 0.00038 0.13881 33 A8 0.01209 -0.01209 -0.00947 0.15045 34 A9 0.03072 -0.03072 -0.03652 0.15199 35 A10 0.05453 -0.05453 0.00993 0.15789 36 A11 0.05892 -0.05892 0.00130 0.15951 37 A12 0.02193 -0.02193 0.00270 0.15962 38 A13 -0.18486 0.18486 0.00010 0.19186 39 A14 0.05070 -0.05070 0.04502 0.20606 40 A15 0.02765 -0.02765 -0.03766 0.23113 41 A16 -0.03823 0.03823 0.02149 0.24100 42 A17 -0.00291 0.00291 0.00021 0.24198 43 A18 0.06958 -0.06958 -0.00388 0.25874 44 A19 0.11523 -0.11523 0.00018 0.25899 45 A20 0.01648 -0.01648 -0.00894 0.27478 46 A21 0.01911 -0.01911 0.00007 0.28077 47 A22 0.05782 -0.05782 0.00004 0.28342 48 A23 0.04710 -0.04710 -0.00371 0.30088 49 A24 -0.16623 0.16623 -0.00244 0.30559 50 A25 0.05400 -0.05400 -0.00239 0.35507 51 A26 0.01932 -0.01932 -0.00002 0.35510 52 A27 0.00913 -0.00913 -0.00361 0.35774 53 A28 0.05935 -0.05935 -0.00007 0.35782 54 A29 0.04729 -0.04729 -0.00015 0.35802 55 A30 -0.16660 0.16660 -0.00011 0.35802 56 A31 0.05418 -0.05418 0.00246 0.36016 57 A32 0.04811 -0.04811 -0.00004 0.36023 58 A33 0.00286 -0.00286 -0.00179 0.37106 59 A34 -0.04924 0.04924 -0.00005 0.37107 60 A35 0.04794 -0.04794 0.04397 0.54076 61 A36 0.00292 -0.00292 -0.00009 0.56384 62 A37 -0.04913 0.04913 0.01205 1.10340 63 A38 -0.00057 0.00057 0.00049 1.10359 64 A39 0.00286 -0.00286 0.000001000.00000 65 A40 0.05116 -0.05116 0.000001000.00000 66 A41 0.00414 -0.00414 0.000001000.00000 67 A42 -0.04159 0.04159 0.000001000.00000 68 A43 -0.01231 0.01231 0.000001000.00000 69 A44 0.05119 -0.05119 0.000001000.00000 70 A45 0.00309 -0.00309 0.000001000.00000 71 A46 -0.00080 0.00080 0.000001000.00000 72 A47 -0.01251 0.01251 0.000001000.00000 73 A48 -0.04141 0.04141 0.000001000.00000 74 A49 0.00413 -0.00413 0.000001000.00000 75 D1 -0.13875 0.13875 0.000001000.00000 76 D2 -0.14337 0.14337 0.000001000.00000 77 D3 -0.09436 0.09436 0.000001000.00000 78 D4 0.00257 -0.00257 0.000001000.00000 79 D5 -0.00206 0.00206 0.000001000.00000 80 D6 0.04695 -0.04695 0.000001000.00000 81 D7 0.20439 -0.20439 0.000001000.00000 82 D8 0.09046 -0.09046 0.000001000.00000 83 D9 -0.00015 0.00015 0.000001000.00000 84 D10 0.15273 -0.15273 0.000001000.00000 85 D11 0.07940 -0.07940 0.000001000.00000 86 D12 -0.15305 0.15305 0.000001000.00000 87 D13 -0.00017 0.00017 0.000001000.00000 88 D14 -0.07350 0.07350 0.000001000.00000 89 D15 -0.07964 0.07964 0.000001000.00000 90 D16 0.07324 -0.07324 0.000001000.00000 91 D17 -0.00009 0.00009 0.000001000.00000 92 D18 -0.15104 0.15104 0.000001000.00000 93 D19 -0.08677 0.08677 0.000001000.00000 94 D20 -0.00011 0.00011 0.000001000.00000 95 D21 -0.06778 0.06778 0.000001000.00000 96 D22 -0.00351 0.00351 0.000001000.00000 97 D23 0.08316 -0.08316 0.000001000.00000 98 D24 0.02229 -0.02229 0.000001000.00000 99 D25 0.08656 -0.08656 0.000001000.00000 100 D26 0.17322 -0.17322 0.000001000.00000 101 D27 0.13899 -0.13899 0.000001000.00000 102 D28 -0.00187 0.00187 0.000001000.00000 103 D29 0.14357 -0.14357 0.000001000.00000 104 D30 0.00271 -0.00271 0.000001000.00000 105 D31 0.08461 -0.08461 0.000001000.00000 106 D32 -0.05625 0.05625 0.000001000.00000 107 D33 0.06981 -0.06981 0.000001000.00000 108 D34 0.00371 -0.00371 0.000001000.00000 109 D35 -0.08394 0.08394 0.000001000.00000 110 D36 0.15449 -0.15449 0.000001000.00000 111 D37 0.08839 -0.08839 0.000001000.00000 112 D38 0.00074 -0.00074 0.000001000.00000 113 D39 -0.02254 0.02254 0.000001000.00000 114 D40 -0.08863 0.08863 0.000001000.00000 115 D41 -0.17629 0.17629 0.000001000.00000 116 D42 -0.20449 0.20449 0.000001000.00000 117 D43 -0.09097 0.09097 0.000001000.00000 118 D44 -0.05242 0.05242 0.000001000.00000 119 D45 -0.02732 0.02732 0.000001000.00000 120 D46 -0.00649 0.00649 0.000001000.00000 121 D47 0.01861 -0.01861 0.000001000.00000 122 D48 -0.02298 0.02298 0.000001000.00000 123 D49 0.00211 -0.00211 0.000001000.00000 124 D50 0.03825 -0.03825 0.000001000.00000 125 D51 0.04464 -0.04464 0.000001000.00000 126 D52 0.05809 -0.05809 0.000001000.00000 127 D53 -0.00433 0.00433 0.000001000.00000 128 D54 0.00206 -0.00206 0.000001000.00000 129 D55 0.01551 -0.01551 0.000001000.00000 130 D56 -0.02332 0.02332 0.000001000.00000 131 D57 -0.01693 0.01693 0.000001000.00000 132 D58 -0.00348 0.00348 0.000001000.00000 133 D59 0.04321 -0.04321 0.000001000.00000 134 D60 0.01803 -0.01803 0.000001000.00000 135 D61 0.00708 -0.00708 0.000001000.00000 136 D62 -0.01810 0.01810 0.000001000.00000 137 D63 0.02349 -0.02349 0.000001000.00000 138 D64 -0.00169 0.00169 0.000001000.00000 139 D65 -0.04868 0.04868 0.000001000.00000 140 D66 -0.03533 0.03533 0.000001000.00000 141 D67 -0.02895 0.02895 0.000001000.00000 142 D68 -0.01585 0.01585 0.000001000.00000 143 D69 -0.00250 0.00250 0.000001000.00000 144 D70 0.00388 -0.00388 0.000001000.00000 145 D71 0.00301 -0.00301 0.000001000.00000 146 D72 0.01636 -0.01636 0.000001000.00000 147 D73 0.02274 -0.02274 0.000001000.00000 148 D74 -0.00033 0.00033 0.000001000.00000 149 D75 -0.03125 0.03125 0.000001000.00000 150 D76 0.03068 -0.03068 0.000001000.00000 151 D77 -0.00024 0.00024 0.000001000.00000 152 D78 0.00027 -0.00027 0.000001000.00000 153 D79 -0.02562 0.02562 0.000001000.00000 154 D80 0.01228 -0.01228 0.000001000.00000 155 D81 -0.01188 0.01188 0.000001000.00000 156 D82 -0.03777 0.03777 0.000001000.00000 157 D83 0.00013 -0.00013 0.000001000.00000 158 D84 0.02599 -0.02599 0.000001000.00000 159 D85 0.00010 -0.00010 0.000001000.00000 160 D86 0.03800 -0.03800 0.000001000.00000 RFO step: Lambda0=2.547145643D-01 Lambda=-3.67058705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.03300267 RMS(Int)= 0.00118059 Iteration 2 RMS(Cart)= 0.00126750 RMS(Int)= 0.00058191 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00058191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86449 -0.00275 0.00000 -0.00202 -0.00201 2.86248 R2 2.48412 0.07791 0.00000 -0.01271 -0.01282 2.47130 R3 2.25085 0.01767 0.00000 0.00244 0.00244 2.25329 R4 2.89407 0.03888 0.00000 0.02413 0.02520 2.91928 R5 2.04157 -0.00573 0.00000 -0.00248 -0.00248 2.03909 R6 3.40653 -0.05487 0.00000 0.11075 0.11098 3.51751 R7 2.86449 -0.00267 0.00000 -0.00189 -0.00186 2.86263 R8 2.04151 -0.00586 0.00000 -0.00254 -0.00254 2.03897 R9 3.38609 -0.05325 0.00000 0.10585 0.10613 3.49222 R10 2.48422 0.07820 0.00000 -0.01258 -0.01266 2.47156 R11 2.25084 0.01767 0.00000 0.00244 0.00244 2.25328 R12 2.85973 -0.01572 0.00000 -0.01297 -0.01325 2.84648 R13 2.04224 0.00457 0.00000 0.00221 0.00221 2.04445 R14 2.92543 -0.01256 0.00000 -0.00495 -0.00495 2.92048 R15 2.86010 -0.01538 0.00000 -0.01278 -0.01308 2.84701 R16 2.04211 0.00429 0.00000 0.00209 0.00209 2.04420 R17 2.92540 -0.01240 0.00000 -0.00478 -0.00477 2.92064 R18 3.00806 -0.14594 0.00000 0.06683 0.06585 3.07391 R19 2.02247 -0.00279 0.00000 -0.00108 -0.00108 2.02139 R20 2.02245 -0.00283 0.00000 -0.00110 -0.00110 2.02136 R21 2.04679 -0.00374 0.00000 -0.00163 -0.00163 2.04516 R22 2.04371 -0.00043 0.00000 -0.00018 -0.00018 2.04353 R23 3.53752 -0.09197 0.00000 0.11671 0.11674 3.65426 R24 2.04374 -0.00036 0.00000 -0.00015 -0.00015 2.04359 R25 2.04678 -0.00373 0.00000 -0.00162 -0.00162 2.04516 A1 1.97232 -0.03993 0.00000 -0.01199 -0.01443 1.95789 A2 2.24472 -0.00173 0.00000 0.00600 0.00684 2.25156 A3 2.03832 0.04554 0.00000 -0.00387 -0.00312 2.03520 A4 1.74243 0.02518 0.00000 -0.01647 -0.01759 1.72485 A5 2.23293 -0.02616 0.00000 0.10193 0.10284 2.33577 A6 1.80651 0.00082 0.00000 -0.02393 -0.02409 1.78242 A7 1.92270 0.00268 0.00000 -0.03857 -0.03921 1.88349 A8 1.86583 -0.01113 0.00000 -0.01509 -0.01509 1.85074 A9 1.86528 0.00870 0.00000 -0.02176 -0.02323 1.84205 A10 1.74231 0.02458 0.00000 -0.01687 -0.01798 1.72433 A11 1.92270 0.00241 0.00000 -0.03931 -0.03996 1.88275 A12 1.84669 -0.00894 0.00000 -0.01907 -0.01910 1.82759 A13 2.23310 -0.02591 0.00000 0.10213 0.10305 2.33615 A14 1.81160 0.00121 0.00000 -0.02302 -0.02333 1.78827 A15 1.87394 0.00782 0.00000 -0.02057 -0.02229 1.85165 A16 1.97243 -0.03955 0.00000 -0.01169 -0.01413 1.95830 A17 2.24446 -0.00203 0.00000 0.00572 0.00655 2.25101 A18 2.03829 0.04541 0.00000 -0.00404 -0.00331 2.03498 A19 1.78735 0.03644 0.00000 -0.03272 -0.03581 1.75154 A20 1.82562 0.00080 0.00000 -0.00388 -0.00396 1.82165 A21 1.84151 -0.01001 0.00000 -0.02487 -0.02510 1.81641 A22 1.79413 0.02363 0.00000 -0.02414 -0.02547 1.76867 A23 1.84235 0.02071 0.00000 -0.01212 -0.01261 1.82974 A24 2.28007 -0.03774 0.00000 0.07211 0.07261 2.35268 A25 1.84198 0.00460 0.00000 -0.02473 -0.02528 1.81671 A26 1.81761 0.00112 0.00000 -0.00517 -0.00516 1.81245 A27 1.86066 -0.01173 0.00000 -0.02092 -0.02111 1.83955 A28 1.78866 0.02397 0.00000 -0.02463 -0.02579 1.76287 A29 1.84291 0.02104 0.00000 -0.01174 -0.01226 1.83065 A30 2.27933 -0.03823 0.00000 0.07151 0.07200 2.35133 A31 1.84208 0.00485 0.00000 -0.02424 -0.02477 1.81732 A32 1.89095 0.01836 0.00000 -0.01548 -0.01581 1.87515 A33 2.12000 -0.00281 0.00000 -0.00286 -0.00270 2.11729 A34 2.27029 -0.01537 0.00000 0.01796 0.01813 2.28842 A35 1.89051 0.01800 0.00000 -0.01579 -0.01609 1.87442 A36 2.12016 -0.00267 0.00000 -0.00273 -0.00258 2.11758 A37 2.27056 -0.01515 0.00000 0.01813 0.01828 2.28884 A38 1.91098 -0.00086 0.00000 -0.00112 -0.00083 1.91015 A39 1.90736 0.00268 0.00000 0.00280 0.00285 1.91021 A40 1.78957 0.00706 0.00000 -0.02472 -0.02519 1.76438 A41 1.89134 0.00466 0.00000 0.00619 0.00604 1.89738 A42 2.02084 -0.00544 0.00000 0.01570 0.01541 2.03626 A43 1.93980 -0.00765 0.00000 -0.00066 -0.00034 1.93946 A44 1.78945 0.00709 0.00000 -0.02456 -0.02501 1.76444 A45 1.90775 0.00294 0.00000 0.00294 0.00296 1.91071 A46 1.91070 -0.00115 0.00000 -0.00139 -0.00108 1.90962 A47 1.93943 -0.00784 0.00000 -0.00092 -0.00060 1.93883 A48 2.02130 -0.00524 0.00000 0.01593 0.01563 2.03692 A49 1.89128 0.00467 0.00000 0.00620 0.00604 1.89733 D1 0.36847 -0.01232 0.00000 0.07764 0.07709 0.44556 D2 -1.81943 -0.02342 0.00000 0.07450 0.07474 -1.74470 D3 2.29166 -0.01589 0.00000 0.04979 0.04975 2.34141 D4 -3.03573 0.01153 0.00000 0.03094 0.03054 -3.00519 D5 1.05955 0.00042 0.00000 0.02779 0.02819 1.08774 D6 -1.11254 0.00796 0.00000 0.00309 0.00321 -1.10934 D7 -0.60190 0.00980 0.00000 -0.12566 -0.12471 -0.72661 D8 2.76893 -0.00521 0.00000 -0.08669 -0.08632 2.68260 D9 -0.00020 -0.00033 0.00000 -0.00039 -0.00039 -0.00059 D10 -2.38703 0.01267 0.00000 -0.09004 -0.08946 -2.47649 D11 1.87591 0.00719 0.00000 -0.03621 -0.03607 1.83984 D12 2.38652 -0.01303 0.00000 0.08979 0.08920 2.47571 D13 -0.00032 -0.00003 0.00000 0.00014 0.00013 -0.00019 D14 -2.02057 -0.00551 0.00000 0.05397 0.05352 -1.96705 D15 -1.87611 -0.00752 0.00000 0.03583 0.03567 -1.84044 D16 2.02024 0.00548 0.00000 -0.05383 -0.05340 1.96684 D17 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 D18 -0.68837 -0.04088 0.00000 0.05797 0.05836 -0.63001 D19 1.25539 -0.02154 0.00000 0.03463 0.03482 1.29021 D20 -3.09683 -0.01067 0.00000 -0.00924 -0.00866 -3.10549 D21 1.14191 -0.01665 0.00000 0.02590 0.02589 1.16779 D22 3.08567 0.00269 0.00000 0.00257 0.00235 3.08802 D23 -1.26655 0.01357 0.00000 -0.04131 -0.04113 -1.30768 D24 -3.08274 -0.01476 0.00000 -0.03746 -0.03701 -3.11975 D25 -1.13898 0.00458 0.00000 -0.06080 -0.06054 -1.19952 D26 0.79199 0.01546 0.00000 -0.10467 -0.10403 0.68796 D27 -0.36809 0.01292 0.00000 -0.07692 -0.07634 -0.44443 D28 3.03695 -0.01064 0.00000 -0.02966 -0.02922 3.00772 D29 1.81982 0.02316 0.00000 -0.07515 -0.07554 1.74428 D30 -1.05833 -0.00039 0.00000 -0.02790 -0.02843 -1.08676 D31 -2.27224 0.01425 0.00000 -0.04505 -0.04495 -2.31719 D32 1.13280 -0.00931 0.00000 0.00221 0.00216 1.13496 D33 -1.14702 0.01666 0.00000 -0.02731 -0.02726 -1.17427 D34 -3.08602 -0.00272 0.00000 -0.00274 -0.00251 -3.08853 D35 1.27081 -0.01329 0.00000 0.04207 0.04182 1.31263 D36 0.67871 0.04095 0.00000 -0.06015 -0.06042 0.61829 D37 -1.26029 0.02156 0.00000 -0.03558 -0.03567 -1.29596 D38 3.09654 0.01099 0.00000 0.00923 0.00866 3.10520 D39 3.08298 0.01459 0.00000 0.03755 0.03705 3.12003 D40 1.14397 -0.00480 0.00000 0.06212 0.06180 1.20577 D41 -0.78238 -0.01536 0.00000 0.10694 0.10613 -0.67625 D42 0.60178 -0.00990 0.00000 0.12545 0.12452 0.72630 D43 -2.76982 0.00480 0.00000 0.08598 0.08560 -2.68422 D44 1.17864 0.00272 0.00000 0.03062 0.03042 1.20906 D45 -2.02370 0.00494 0.00000 0.02526 0.02526 -1.99843 D46 3.11704 -0.00004 0.00000 -0.00315 -0.00349 3.11356 D47 -0.08530 0.00218 0.00000 -0.00852 -0.00864 -0.09394 D48 -0.94507 -0.00355 0.00000 0.01256 0.01237 -0.93271 D49 2.13577 -0.00133 0.00000 0.00720 0.00722 2.14299 D50 0.92681 -0.00312 0.00000 -0.03279 -0.03231 0.89450 D51 2.99591 0.00363 0.00000 -0.02427 -0.02376 2.97215 D52 -1.22804 -0.00033 0.00000 -0.03652 -0.03571 -1.26375 D53 3.06279 -0.00515 0.00000 -0.00816 -0.00808 3.05471 D54 -1.15129 0.00159 0.00000 0.00036 0.00047 -1.15082 D55 0.90794 -0.00237 0.00000 -0.01189 -0.01148 0.89647 D56 -0.99919 -0.00276 0.00000 0.01215 0.01190 -0.98729 D57 1.06991 0.00399 0.00000 0.02067 0.02045 1.09036 D58 3.12914 0.00003 0.00000 0.00842 0.00851 3.13765 D59 -1.15925 -0.00389 0.00000 -0.02546 -0.02517 -1.18443 D60 2.04303 -0.00622 0.00000 -0.02035 -0.02028 2.02275 D61 -3.11587 0.00054 0.00000 0.00432 0.00467 -3.11120 D62 0.08642 -0.00178 0.00000 0.00942 0.00956 0.09598 D63 0.94611 0.00373 0.00000 -0.01212 -0.01197 0.93414 D64 -2.13479 0.00140 0.00000 -0.00702 -0.00707 -2.14186 D65 1.20805 0.00147 0.00000 0.03154 0.03068 1.23874 D66 -3.01622 -0.00258 0.00000 0.01913 0.01858 -2.99764 D67 -0.94712 0.00415 0.00000 0.02758 0.02705 -0.92007 D68 -0.90873 0.00231 0.00000 0.01172 0.01133 -0.89739 D69 1.15019 -0.00174 0.00000 -0.00070 -0.00077 1.14941 D70 -3.06390 0.00499 0.00000 0.00775 0.00770 -3.05620 D71 -3.13024 -0.00044 0.00000 -0.00927 -0.00936 -3.13960 D72 -1.07133 -0.00449 0.00000 -0.02168 -0.02147 -1.09279 D73 0.99777 0.00224 0.00000 -0.01323 -0.01299 0.98478 D74 -0.00055 -0.00023 0.00000 -0.00040 -0.00039 -0.00093 D75 -3.07440 -0.00346 0.00000 0.00674 0.00664 -3.06777 D76 3.07338 0.00312 0.00000 -0.00723 -0.00712 3.06626 D77 -0.00048 -0.00011 0.00000 -0.00010 -0.00009 -0.00057 D78 0.00052 0.00023 0.00000 0.00020 0.00019 0.00071 D79 -2.03581 -0.00357 0.00000 0.01056 0.01039 -2.02542 D80 2.07980 0.00087 0.00000 -0.00980 -0.01013 2.06967 D81 -2.07894 -0.00064 0.00000 0.01010 0.01041 -2.06853 D82 2.16791 -0.00444 0.00000 0.02046 0.02062 2.18853 D83 0.00034 0.00000 0.00000 0.00010 0.00010 0.00043 D84 2.03663 0.00380 0.00000 -0.01030 -0.01014 2.02649 D85 0.00030 0.00000 0.00000 0.00006 0.00006 0.00036 D86 -2.16728 0.00443 0.00000 -0.02030 -0.02046 -2.18774 Item Value Threshold Converged? Maximum Force 0.145937 0.000450 NO RMS Force 0.022205 0.000300 NO Maximum Displacement 0.124454 0.001800 NO RMS Displacement 0.033146 0.001200 NO Predicted change in Energy= 7.485695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317428 1.006623 0.123220 2 6 0 0.106197 0.775386 -0.756525 3 6 0 0.103661 -0.769425 -0.755124 4 6 0 1.314806 -1.002288 0.124445 5 8 0 2.152859 0.001145 0.087306 6 1 0 -0.174101 1.106885 -1.744383 7 1 0 -0.177965 -1.101013 -1.742509 8 8 0 1.730991 2.028629 0.577380 9 8 0 1.726537 -2.025152 0.578322 10 6 0 -1.294422 -1.235472 0.359897 11 6 0 -1.291476 1.293000 0.358526 12 6 0 -0.847933 0.841777 1.725799 13 6 0 -0.848997 -0.784866 1.726448 14 1 0 -1.252327 -2.315888 0.397079 15 1 0 -1.245738 2.373196 0.393911 16 1 0 -0.656288 1.545376 2.508372 17 1 0 -0.657900 -1.488416 2.509176 18 6 0 -2.514059 -0.937269 -0.541202 19 1 0 -2.381712 -1.423344 -1.499056 20 1 0 -3.409312 -1.326069 -0.075627 21 6 0 -2.512334 0.996482 -0.541617 22 1 0 -3.406967 1.386460 -0.075759 23 1 0 -2.379578 1.482554 -1.499419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514761 0.000000 3 C 2.323589 1.544814 0.000000 4 C 2.008913 2.323138 1.514840 0.000000 5 O 1.307754 2.345277 2.345779 1.307895 0.000000 6 H 2.392206 1.079038 2.139234 3.187157 3.161089 7 H 3.187361 2.138642 1.078978 2.392411 3.161600 8 O 1.192389 2.447422 3.500411 3.092704 2.128106 9 O 3.092920 3.500048 2.447173 1.192384 2.128081 10 C 3.450329 2.692895 1.848001 2.630187 3.672502 11 C 2.635101 1.861384 2.727676 3.480782 3.688616 12 C 2.698930 2.660207 3.107487 3.262261 3.520806 13 C 3.236228 3.084143 2.658194 2.701060 3.509378 14 H 4.209242 3.568244 2.357503 2.896557 4.130362 15 H 2.917296 2.388352 3.607939 4.245337 4.155850 16 H 3.142413 3.440031 4.072619 4.007356 4.017152 17 H 3.977427 4.046411 3.428203 3.132862 3.998076 18 C 4.347466 3.137721 2.631804 3.886839 4.801641 19 H 4.713826 3.402272 2.675467 4.059223 5.010793 20 H 5.274757 4.151932 3.621125 4.739425 5.720645 21 C 3.887053 2.636621 3.163454 4.368720 4.811472 22 H 4.743815 3.630313 4.175390 5.295407 5.732133 23 H 4.065381 2.689063 3.433928 4.739182 5.025460 6 7 8 9 10 6 H 0.000000 7 H 2.207902 0.000000 8 O 3.141587 4.338278 0.000000 9 O 4.337861 3.141245 4.053784 0.000000 10 C 3.342117 2.384254 4.455870 3.130096 0.000000 11 C 2.388596 3.374248 3.118390 4.490752 2.528474 12 C 3.544925 4.031432 3.062407 4.020433 2.525866 13 C 4.010096 3.547378 3.986534 3.080565 1.506290 14 H 4.178971 2.684773 5.273284 2.998501 1.081875 15 H 2.706335 4.215988 3.002216 5.311675 3.609156 16 H 4.302406 5.030125 3.108273 4.706551 3.571592 17 H 5.006237 4.296189 4.669929 3.114775 2.255779 18 C 3.331908 2.631973 5.297946 4.518791 1.545450 19 H 3.366866 2.240461 5.756911 4.642778 2.161759 20 H 4.378424 3.642904 6.172773 5.224300 2.161168 21 C 2.631761 3.360194 4.508136 5.324713 2.697713 22 H 3.648820 4.403638 5.218964 6.198370 3.395168 23 H 2.250614 3.403088 4.637680 5.786294 3.467317 11 12 13 14 15 11 C 0.000000 12 C 1.506575 0.000000 13 C 2.526762 1.626643 0.000000 14 H 3.609306 3.449620 2.067347 0.000000 15 H 1.081742 2.068192 3.450567 4.689089 0.000000 16 H 2.255880 1.069673 2.465476 4.440966 2.345992 17 H 3.572532 2.465682 1.069656 2.344996 4.442065 18 C 2.697836 3.328704 2.817427 2.091154 3.666368 19 H 3.466662 4.228822 3.627774 2.380645 4.391751 20 H 3.396062 3.808589 3.177355 2.419871 4.311157 21 C 1.545534 2.816973 3.329266 3.666137 2.091606 22 H 2.161629 3.176625 3.808651 4.309690 2.421807 23 H 2.161448 3.627473 4.229668 4.392671 2.379819 16 17 18 19 20 16 H 0.000000 17 H 3.033792 0.000000 18 C 4.349108 3.613017 0.000000 19 H 5.277297 4.363678 1.082252 0.000000 20 H 4.743563 3.778602 1.081389 1.758287 0.000000 21 C 3.612288 4.349825 1.933753 2.605630 2.532974 22 H 3.777463 4.743856 2.532517 3.312389 2.712529 23 H 4.363034 5.278226 2.606110 2.905898 3.312989 21 22 23 21 C 0.000000 22 H 1.081423 0.000000 23 H 1.082254 1.758286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.387808 1.013594 -0.235976 2 6 0 0.099058 0.757516 -0.989666 3 6 0 0.121920 -0.787101 -0.980348 4 6 0 1.418152 -0.995057 -0.224520 5 8 0 2.231850 0.021200 -0.349852 6 1 0 -0.283441 1.078060 -1.946362 7 1 0 -0.251017 -1.129565 -1.933149 8 8 0 1.827717 2.044954 0.169696 9 8 0 1.889627 -2.008300 0.191206 10 6 0 -1.150581 -1.267802 0.270562 11 6 0 -1.189107 1.260339 0.256348 12 6 0 -0.604517 0.825153 1.574922 13 6 0 -0.578927 -0.801265 1.583751 14 1 0 -1.087346 -2.347152 0.308734 15 1 0 -1.157737 2.341330 0.281643 16 1 0 -0.347544 1.536811 2.331037 17 1 0 -0.299489 -1.496559 2.347062 18 6 0 -2.458469 -0.994790 -0.506168 19 1 0 -2.414079 -1.484997 -1.470013 20 1 0 -3.296527 -1.394591 0.048107 21 6 0 -2.488396 0.938704 -0.516356 22 1 0 -3.338536 1.317578 0.034272 23 1 0 -2.459482 1.420508 -1.485016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918842 0.8710007 0.6880309 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4825908539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000976 -0.002489 -0.001074 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.421574711 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0033 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 0.025202834 0.158960515 -0.062567243 2 6 -0.071024288 -0.033271832 0.068391622 3 6 -0.072856430 0.039857296 0.070506720 4 6 0.024515854 -0.158967992 -0.061999296 5 8 0.018023135 -0.000134877 0.015566861 6 1 0.024947315 0.024616790 0.007603471 7 1 0.024263773 -0.024794804 0.007957437 8 8 -0.022209759 0.021049985 0.016207355 9 8 -0.022409405 -0.021071233 0.016248198 10 6 0.064958551 -0.039457323 -0.038052230 11 6 0.064846574 0.032998032 -0.037586449 12 6 -0.041610070 -0.185020591 -0.024136818 13 6 -0.040563642 0.185235012 -0.024384682 14 1 0.007391799 -0.004994785 -0.005269748 15 1 0.009241029 0.004650573 -0.006637645 16 1 0.007082005 -0.006706613 0.000639220 17 1 0.006933397 0.006733153 0.000646089 18 6 -0.000353559 0.089893897 0.029550074 19 1 0.001391522 0.010307329 -0.000682911 20 1 -0.004205806 0.010348078 -0.000500508 21 6 -0.000773994 -0.089678951 0.029761371 22 1 -0.004290481 -0.010229805 -0.000552445 23 1 0.001499646 -0.010321857 -0.000708443 ------------------------------------------------------------------- Cartesian Forces: Max 0.185235012 RMS 0.052967999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148128778 RMS 0.023950468 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 --- 0.00309 0.00357 0.00366 0.00597 0.00700 Eigenvalues --- 0.01149 0.01251 0.02238 0.02964 0.02996 Eigenvalues --- 0.03055 0.03259 0.03523 0.03867 0.04142 Eigenvalues --- 0.04732 0.04993 0.05160 0.05627 0.05734 Eigenvalues --- 0.06425 0.06480 0.06525 0.06660 0.06976 Eigenvalues --- 0.07432 0.09348 0.09928 0.10560 0.10619 Eigenvalues --- 0.11138 0.13525 0.14874 0.15050 0.15754 Eigenvalues --- 0.15936 0.15960 0.19213 0.19589 0.22783 Eigenvalues --- 0.23706 0.23866 0.25721 0.25942 0.27458 Eigenvalues --- 0.27932 0.28205 0.30065 0.30566 0.35505 Eigenvalues --- 0.35510 0.35771 0.35782 0.35802 0.35802 Eigenvalues --- 0.36014 0.36023 0.37105 0.37107 0.53361 Eigenvalues --- 0.55578 1.10329 1.103591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D75 D76 D49 D45 D64 1 0.32368 -0.29882 -0.29825 -0.29807 0.27180 D60 D47 D62 D4 D5 1 0.27164 -0.27042 0.24390 -0.20850 -0.20654 QST in optimization variable space. Eigenvectors 1 and 30 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00613 0.00613 -0.26574 0.10619 2 R2 0.11048 -0.11048 0.00002 0.00357 3 R3 0.00668 -0.00668 -0.00002 0.00366 4 R4 0.01849 -0.01849 0.00045 0.00597 5 R5 -0.00601 0.00601 -0.00012 0.00700 6 R6 -0.26528 0.26528 -0.00003 0.01149 7 R7 -0.00601 0.00601 -0.00006 0.01251 8 R8 -0.00614 0.00614 -0.00032 0.02238 9 R9 -0.25598 0.25598 -0.00031 0.02964 10 R10 0.11060 -0.11060 -0.00214 0.02996 11 R11 0.00667 -0.00667 0.00027 0.03055 12 R12 -0.01725 0.01725 -0.00753 0.03259 13 R13 0.00465 -0.00465 0.00638 0.03523 14 R14 -0.01466 0.01466 -0.00010 0.03867 15 R15 -0.01659 0.01659 0.00010 0.04142 16 R16 0.00436 -0.00436 0.00184 0.04732 17 R17 -0.01444 0.01444 0.00000 0.04993 18 R18 -0.38846 0.38846 0.00008 0.05160 19 R19 -0.00287 0.00287 -0.00139 0.05627 20 R20 -0.00291 0.00291 0.00044 0.05734 21 R21 -0.00394 0.00394 0.00050 0.06425 22 R22 -0.00046 0.00046 -0.00021 0.06480 23 R23 -0.37550 0.37550 -0.00498 0.06525 24 R24 -0.00038 0.00038 0.00021 0.06660 25 R25 -0.00394 0.00394 0.00005 0.06976 26 A1 -0.07789 0.07789 -0.01268 0.07432 27 A2 0.00191 -0.00191 0.00482 0.09348 28 A3 0.11290 -0.11290 0.00119 0.09928 29 A4 0.06658 -0.06658 -0.00265 0.10560 30 A5 -0.17075 0.17075 0.00052 0.00309 31 A6 0.04708 -0.04708 -0.01457 0.11138 32 A7 0.06001 -0.06001 -0.00009 0.13525 33 A8 -0.00615 0.00615 0.00104 0.14874 34 A9 0.02533 -0.02533 -0.03194 0.15050 35 A10 0.06596 -0.06596 0.00815 0.15754 36 A11 0.05910 -0.05910 0.00107 0.15936 37 A12 0.00437 -0.00437 0.00417 0.15960 38 A13 -0.17030 0.17030 0.00013 0.19213 39 A14 0.04758 -0.04758 0.02839 0.19589 40 A15 0.02286 -0.02286 -0.02590 0.22783 41 A16 -0.07734 0.07734 0.00578 0.23706 42 A17 0.00137 -0.00137 0.00008 0.23866 43 A18 0.11259 -0.11259 -0.00161 0.25721 44 A19 0.14012 -0.14012 0.00002 0.25942 45 A20 0.01021 -0.01021 -0.00455 0.27458 46 A21 -0.00898 0.00898 -0.00001 0.27932 47 A22 0.07004 -0.07004 0.00004 0.28205 48 A23 0.04956 -0.04956 -0.00448 0.30065 49 A24 -0.15187 0.15187 -0.00131 0.30566 50 A25 0.05311 -0.05311 -0.00189 0.35505 51 A26 0.01280 -0.01280 -0.00001 0.35510 52 A27 -0.01969 0.01969 -0.00283 0.35771 53 A28 0.07135 -0.07135 -0.00004 0.35782 54 A29 0.05059 -0.05059 -0.00011 0.35802 55 A30 -0.15344 0.15344 -0.00008 0.35802 56 A31 0.05396 -0.05396 0.00218 0.36014 57 A32 0.05064 -0.05064 -0.00002 0.36023 58 A33 0.00408 -0.00408 -0.00129 0.37105 59 A34 -0.05239 0.05239 -0.00003 0.37107 60 A35 0.04978 -0.04978 0.04438 0.53361 61 A36 0.00442 -0.00442 -0.00004 0.55578 62 A37 -0.05189 0.05189 0.01017 1.10329 63 A38 -0.00245 0.00245 0.00025 1.10359 64 A39 0.01020 -0.01020 0.000001000.00000 65 A40 0.04447 -0.04447 0.000001000.00000 66 A41 0.01764 -0.01764 0.000001000.00000 67 A42 -0.04360 0.04360 0.000001000.00000 68 A43 -0.02234 0.02234 0.000001000.00000 69 A44 0.04460 -0.04460 0.000001000.00000 70 A45 0.01088 -0.01088 0.000001000.00000 71 A46 -0.00319 0.00319 0.000001000.00000 72 A47 -0.02306 0.02306 0.000001000.00000 73 A48 -0.04287 0.04287 0.000001000.00000 74 A49 0.01759 -0.01759 0.000001000.00000 75 D1 -0.10318 0.10318 0.000001000.00000 76 D2 -0.13798 0.13798 0.000001000.00000 77 D3 -0.07993 0.07993 0.000001000.00000 78 D4 0.05850 -0.05850 0.000001000.00000 79 D5 0.02371 -0.02371 0.000001000.00000 80 D6 0.08175 -0.08175 0.000001000.00000 81 D7 0.12786 -0.12786 0.000001000.00000 82 D8 0.00414 -0.00414 0.000001000.00000 83 D9 -0.00085 0.00085 0.000001000.00000 84 D10 0.12406 -0.12406 0.000001000.00000 85 D11 0.07140 -0.07140 0.000001000.00000 86 D12 -0.12521 0.12521 0.000001000.00000 87 D13 -0.00031 0.00031 0.000001000.00000 88 D14 -0.05297 0.05297 0.000001000.00000 89 D15 -0.07236 0.07236 0.000001000.00000 90 D16 0.05255 -0.05255 0.000001000.00000 91 D17 -0.00011 0.00011 0.000001000.00000 92 D18 -0.14565 0.14565 0.000001000.00000 93 D19 -0.09230 0.09230 0.000001000.00000 94 D20 -0.01469 0.01469 0.000001000.00000 95 D21 -0.05932 0.05932 0.000001000.00000 96 D22 -0.00597 0.00597 0.000001000.00000 97 D23 0.07164 -0.07164 0.000001000.00000 98 D24 0.01686 -0.01686 0.000001000.00000 99 D25 0.07022 -0.07022 0.000001000.00000 100 D26 0.14782 -0.14782 0.000001000.00000 101 D27 0.10465 -0.10465 0.000001000.00000 102 D28 -0.05525 0.05525 0.000001000.00000 103 D29 0.13785 -0.13785 0.000001000.00000 104 D30 -0.02204 0.02204 0.000001000.00000 105 D31 0.07062 -0.07062 0.000001000.00000 106 D32 -0.08927 0.08927 0.000001000.00000 107 D33 0.06057 -0.06057 0.000001000.00000 108 D34 0.00602 -0.00602 0.000001000.00000 109 D35 -0.07122 0.07122 0.000001000.00000 110 D36 0.14775 -0.14775 0.000001000.00000 111 D37 0.09320 -0.09320 0.000001000.00000 112 D38 0.01597 -0.01597 0.000001000.00000 113 D39 -0.01705 0.01705 0.000001000.00000 114 D40 -0.07160 0.07160 0.000001000.00000 115 D41 -0.14884 0.14884 0.000001000.00000 116 D42 -0.12831 0.12831 0.000001000.00000 117 D43 -0.00624 0.00624 0.000001000.00000 118 D44 -0.02756 0.02756 0.000001000.00000 119 D45 0.00267 -0.00267 0.000001000.00000 120 D46 -0.01564 0.01564 0.000001000.00000 121 D47 0.01459 -0.01459 0.000001000.00000 122 D48 -0.01692 0.01692 0.000001000.00000 123 D49 0.01331 -0.01331 0.000001000.00000 124 D50 0.00743 -0.00743 0.000001000.00000 125 D51 0.03356 -0.03356 0.000001000.00000 126 D52 0.03450 -0.03450 0.000001000.00000 127 D53 -0.01988 0.01988 0.000001000.00000 128 D54 0.00626 -0.00626 0.000001000.00000 129 D55 0.00719 -0.00719 0.000001000.00000 130 D56 -0.02140 0.02140 0.000001000.00000 131 D57 0.00474 -0.00474 0.000001000.00000 132 D58 0.00567 -0.00567 0.000001000.00000 133 D59 0.01997 -0.01997 0.000001000.00000 134 D60 -0.01070 0.01070 0.000001000.00000 135 D61 0.01845 -0.01845 0.000001000.00000 136 D62 -0.01222 0.01222 0.000001000.00000 137 D63 0.01867 -0.01867 0.000001000.00000 138 D64 -0.01200 0.01200 0.000001000.00000 139 D65 -0.02638 0.02638 0.000001000.00000 140 D66 -0.02591 0.02591 0.000001000.00000 141 D67 0.00012 -0.00012 0.000001000.00000 142 D68 -0.00823 0.00823 0.000001000.00000 143 D69 -0.00775 0.00775 0.000001000.00000 144 D70 0.01828 -0.01828 0.000001000.00000 145 D71 -0.00785 0.00785 0.000001000.00000 146 D72 -0.00738 0.00738 0.000001000.00000 147 D73 0.01865 -0.01865 0.000001000.00000 148 D74 -0.00119 0.00119 0.000001000.00000 149 D75 -0.03909 0.03909 0.000001000.00000 150 D76 0.03721 -0.03721 0.000001000.00000 151 D77 -0.00069 0.00069 0.000001000.00000 152 D78 0.00085 -0.00085 0.000001000.00000 153 D79 -0.02567 0.02567 0.000001000.00000 154 D80 0.00594 -0.00594 0.000001000.00000 155 D81 -0.00468 0.00468 0.000001000.00000 156 D82 -0.03120 0.03120 0.000001000.00000 157 D83 0.00042 -0.00042 0.000001000.00000 158 D84 0.02684 -0.02684 0.000001000.00000 159 D85 0.00032 -0.00032 0.000001000.00000 160 D86 0.03193 -0.03193 0.000001000.00000 RFO step: Lambda0=3.240893825D-01 Lambda=-2.24279110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02997746 RMS(Int)= 0.00072784 Iteration 2 RMS(Cart)= 0.00070140 RMS(Int)= 0.00032996 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00032996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00240 0.00000 0.00069 0.00068 2.86316 R2 2.47130 0.09040 0.00000 -0.02236 -0.02227 2.44903 R3 2.25329 0.01651 0.00000 -0.00035 -0.00035 2.25294 R4 2.91928 0.04172 0.00000 0.01034 0.01071 2.92999 R5 2.03909 -0.00588 0.00000 0.00017 0.00017 2.03926 R6 3.51751 -0.05536 0.00000 0.11067 0.11079 3.62830 R7 2.86263 -0.00233 0.00000 0.00070 0.00068 2.86331 R8 2.03897 -0.00600 0.00000 0.00019 0.00019 2.03916 R9 3.49222 -0.05383 0.00000 0.10607 0.10621 3.59843 R10 2.47156 0.09076 0.00000 -0.02229 -0.02219 2.44937 R11 2.25328 0.01652 0.00000 -0.00034 -0.00034 2.25294 R12 2.84648 -0.01854 0.00000 -0.00452 -0.00465 2.84182 R13 2.04445 0.00509 0.00000 0.00019 0.00019 2.04464 R14 2.92048 -0.01141 0.00000 0.00190 0.00190 2.92237 R15 2.84701 -0.01826 0.00000 -0.00461 -0.00477 2.84225 R16 2.04420 0.00482 0.00000 0.00021 0.00021 2.04440 R17 2.92064 -0.01138 0.00000 0.00192 0.00192 2.92256 R18 3.07391 -0.14813 0.00000 0.10910 0.10859 3.18250 R19 2.02139 -0.00267 0.00000 0.00022 0.00022 2.02161 R20 2.02136 -0.00272 0.00000 0.00022 0.00022 2.02157 R21 2.04516 -0.00385 0.00000 0.00010 0.00010 2.04526 R22 2.04353 -0.00045 0.00000 0.00001 0.00001 2.04354 R23 3.65426 -0.09733 0.00000 0.13697 0.13697 3.79124 R24 2.04359 -0.00038 0.00000 0.00000 0.00000 2.04360 R25 2.04516 -0.00382 0.00000 0.00012 0.00012 2.04528 A1 1.95789 -0.04057 0.00000 0.01018 0.00904 1.96693 A2 2.25156 -0.00138 0.00000 0.00038 -0.00001 2.25156 A3 2.03520 0.04759 0.00000 -0.02829 -0.02870 2.00650 A4 1.72485 0.02791 0.00000 -0.01914 -0.01917 1.70568 A5 2.33577 -0.03167 0.00000 0.08403 0.08433 2.42011 A6 1.78242 0.00323 0.00000 -0.01783 -0.01828 1.76414 A7 1.88349 0.00279 0.00000 -0.04142 -0.04116 1.84232 A8 1.85074 -0.01095 0.00000 -0.00348 -0.00357 1.84718 A9 1.84205 0.00959 0.00000 -0.01452 -0.01569 1.82636 A10 1.72433 0.02737 0.00000 -0.01918 -0.01921 1.70512 A11 1.88275 0.00251 0.00000 -0.04159 -0.04134 1.84140 A12 1.82759 -0.00844 0.00000 -0.00743 -0.00755 1.82004 A13 2.33615 -0.03145 0.00000 0.08386 0.08416 2.42031 A14 1.78827 0.00385 0.00000 -0.01757 -0.01813 1.77014 A15 1.85165 0.00865 0.00000 -0.01376 -0.01509 1.83657 A16 1.95830 -0.04022 0.00000 0.01016 0.00902 1.96732 A17 2.25101 -0.00166 0.00000 0.00046 0.00009 2.25110 A18 2.03498 0.04746 0.00000 -0.02823 -0.02862 2.00636 A19 1.75154 0.03679 0.00000 -0.04016 -0.04012 1.71142 A20 1.82165 -0.00002 0.00000 -0.00106 -0.00092 1.82073 A21 1.81641 -0.00997 0.00000 -0.00402 -0.00428 1.81213 A22 1.76867 0.02712 0.00000 -0.02544 -0.02607 1.74260 A23 1.82974 0.02252 0.00000 -0.01162 -0.01171 1.81803 A24 2.35268 -0.04232 0.00000 0.05460 0.05489 2.40757 A25 1.81671 0.00603 0.00000 -0.02324 -0.02332 1.79339 A26 1.81245 0.00021 0.00000 -0.00238 -0.00217 1.81028 A27 1.83955 -0.01187 0.00000 0.00055 0.00030 1.83985 A28 1.76287 0.02730 0.00000 -0.02619 -0.02670 1.73617 A29 1.83065 0.02290 0.00000 -0.01175 -0.01186 1.81879 A30 2.35133 -0.04274 0.00000 0.05495 0.05524 2.40657 A31 1.81732 0.00621 0.00000 -0.02332 -0.02336 1.79395 A32 1.87515 0.01979 0.00000 -0.01386 -0.01402 1.86113 A33 2.11729 -0.00278 0.00000 -0.00402 -0.00401 2.11328 A34 2.28842 -0.01677 0.00000 0.01665 0.01663 2.30505 A35 1.87442 0.01936 0.00000 -0.01388 -0.01402 1.86040 A36 2.11758 -0.00260 0.00000 -0.00400 -0.00400 2.11358 A37 2.28884 -0.01652 0.00000 0.01662 0.01660 2.30544 A38 1.91015 -0.00110 0.00000 0.00074 0.00096 1.91111 A39 1.91021 0.00249 0.00000 -0.00361 -0.00353 1.90668 A40 1.76438 0.00855 0.00000 -0.01867 -0.01888 1.74550 A41 1.89738 0.00511 0.00000 -0.00383 -0.00399 1.89339 A42 2.03626 -0.00629 0.00000 0.01810 0.01795 2.05421 A43 1.93946 -0.00815 0.00000 0.00542 0.00550 1.94496 A44 1.76444 0.00853 0.00000 -0.01856 -0.01876 1.74568 A45 1.91071 0.00274 0.00000 -0.00372 -0.00364 1.90707 A46 1.90962 -0.00137 0.00000 0.00072 0.00093 1.91055 A47 1.93883 -0.00832 0.00000 0.00555 0.00562 1.94446 A48 2.03692 -0.00607 0.00000 0.01795 0.01780 2.05472 A49 1.89733 0.00511 0.00000 -0.00378 -0.00394 1.89339 D1 0.44556 -0.01566 0.00000 0.04453 0.04424 0.48980 D2 -1.74470 -0.02850 0.00000 0.06358 0.06442 -1.68028 D3 2.34141 -0.01860 0.00000 0.03132 0.03141 2.37282 D4 -3.00519 0.01359 0.00000 -0.02942 -0.02989 -3.03507 D5 1.08774 0.00075 0.00000 -0.01037 -0.00971 1.07803 D6 -1.10934 0.01064 0.00000 -0.04262 -0.04271 -1.15205 D7 -0.72661 0.01394 0.00000 -0.06440 -0.06360 -0.79022 D8 2.68260 -0.00433 0.00000 -0.00489 -0.00491 2.67769 D9 -0.00059 -0.00037 0.00000 0.00017 0.00016 -0.00042 D10 -2.47649 0.01733 0.00000 -0.06265 -0.06297 -2.53946 D11 1.83984 0.01037 0.00000 -0.02623 -0.02648 1.81335 D12 2.47571 -0.01774 0.00000 0.06331 0.06364 2.53935 D13 -0.00019 -0.00004 0.00000 0.00049 0.00050 0.00031 D14 -1.96705 -0.00700 0.00000 0.03691 0.03699 -1.93006 D15 -1.84044 -0.01070 0.00000 0.02658 0.02681 -1.81363 D16 1.96684 0.00700 0.00000 -0.03624 -0.03633 1.93051 D17 -0.00002 0.00004 0.00000 0.00018 0.00016 0.00014 D18 -0.63001 -0.04607 0.00000 0.04541 0.04540 -0.58462 D19 1.29021 -0.02513 0.00000 0.03179 0.03166 1.32188 D20 -3.10549 -0.01228 0.00000 -0.00246 -0.00252 -3.10801 D21 1.16779 -0.01798 0.00000 0.01761 0.01767 1.18547 D22 3.08802 0.00296 0.00000 0.00399 0.00394 3.09196 D23 -1.30768 0.01581 0.00000 -0.03027 -0.03024 -1.33792 D24 -3.11975 -0.01537 0.00000 -0.03704 -0.03650 3.12694 D25 -1.19952 0.00557 0.00000 -0.05066 -0.05023 -1.24975 D26 0.68796 0.01841 0.00000 -0.08491 -0.08441 0.60355 D27 -0.44443 0.01633 0.00000 -0.04482 -0.04453 -0.48896 D28 3.00772 -0.01260 0.00000 0.02835 0.02884 3.03656 D29 1.74428 0.02826 0.00000 -0.06449 -0.06543 1.67885 D30 -1.08676 -0.00068 0.00000 0.00868 0.00794 -1.07882 D31 -2.31719 0.01665 0.00000 -0.02760 -0.02765 -2.34484 D32 1.13496 -0.01229 0.00000 0.04557 0.04571 1.18067 D33 -1.17427 0.01794 0.00000 -0.01878 -0.01881 -1.19308 D34 -3.08853 -0.00305 0.00000 -0.00425 -0.00418 -3.09271 D35 1.31263 -0.01550 0.00000 0.03016 0.03006 1.34270 D36 0.61829 0.04612 0.00000 -0.04708 -0.04696 0.57133 D37 -1.29596 0.02513 0.00000 -0.03255 -0.03234 -1.32830 D38 3.10520 0.01268 0.00000 0.00186 0.00191 3.10711 D39 3.12003 0.01518 0.00000 0.03676 0.03619 -3.12697 D40 1.20577 -0.00580 0.00000 0.05129 0.05082 1.25659 D41 -0.67625 -0.01825 0.00000 0.08570 0.08506 -0.59119 D42 0.72630 -0.01406 0.00000 0.06454 0.06375 0.79005 D43 -2.68422 0.00387 0.00000 0.00571 0.00571 -2.67851 D44 1.20906 0.00244 0.00000 0.01411 0.01409 1.22315 D45 -1.99843 0.00516 0.00000 -0.00275 -0.00258 -2.00101 D46 3.11356 -0.00032 0.00000 0.00509 0.00488 3.11843 D47 -0.09394 0.00239 0.00000 -0.01177 -0.01179 -0.10573 D48 -0.93271 -0.00364 0.00000 0.00721 0.00706 -0.92565 D49 2.14299 -0.00093 0.00000 -0.00964 -0.00961 2.13338 D50 0.89450 -0.00294 0.00000 -0.00865 -0.00832 0.88618 D51 2.97215 0.00412 0.00000 -0.01504 -0.01470 2.95745 D52 -1.26375 0.00014 0.00000 -0.01965 -0.01912 -1.28287 D53 3.05471 -0.00523 0.00000 0.00519 0.00522 3.05994 D54 -1.15082 0.00183 0.00000 -0.00119 -0.00116 -1.15198 D55 0.89647 -0.00215 0.00000 -0.00581 -0.00558 0.89088 D56 -0.98729 -0.00291 0.00000 0.01078 0.01056 -0.97673 D57 1.09036 0.00415 0.00000 0.00439 0.00418 1.09454 D58 3.13765 0.00017 0.00000 -0.00022 -0.00024 3.13741 D59 -1.18443 -0.00378 0.00000 -0.01052 -0.01046 -1.19488 D60 2.02275 -0.00659 0.00000 0.00614 0.00601 2.02877 D61 -3.11120 0.00087 0.00000 -0.00597 -0.00575 -3.11695 D62 0.09598 -0.00194 0.00000 0.01069 0.01072 0.10670 D63 0.93414 0.00384 0.00000 -0.00823 -0.00811 0.92603 D64 -2.14186 0.00103 0.00000 0.00843 0.00836 -2.13350 D65 1.23874 0.00115 0.00000 0.01606 0.01549 1.25423 D66 -2.99764 -0.00294 0.00000 0.01159 0.01122 -2.98642 D67 -0.92007 0.00411 0.00000 0.00518 0.00481 -0.91525 D68 -0.89739 0.00210 0.00000 0.00675 0.00656 -0.89084 D69 1.14941 -0.00198 0.00000 0.00228 0.00228 1.15170 D70 -3.05620 0.00507 0.00000 -0.00412 -0.00412 -3.06032 D71 -3.13960 -0.00065 0.00000 0.00106 0.00108 -3.13852 D72 -1.09279 -0.00473 0.00000 -0.00341 -0.00319 -1.09599 D73 0.98478 0.00231 0.00000 -0.00981 -0.00960 0.97518 D74 -0.00093 -0.00021 0.00000 0.00040 0.00039 -0.00055 D75 -3.06777 -0.00425 0.00000 0.02079 0.02094 -3.04683 D76 3.06626 0.00394 0.00000 -0.01977 -0.01992 3.04634 D77 -0.00057 -0.00010 0.00000 0.00062 0.00063 0.00006 D78 0.00071 0.00021 0.00000 -0.00040 -0.00039 0.00032 D79 -2.02542 -0.00402 0.00000 0.01136 0.01134 -2.01408 D80 2.06967 0.00131 0.00000 -0.00320 -0.00338 2.06629 D81 -2.06853 -0.00112 0.00000 0.00237 0.00256 -2.06597 D82 2.18853 -0.00535 0.00000 0.01413 0.01429 2.20282 D83 0.00043 -0.00002 0.00000 -0.00043 -0.00043 0.00000 D84 2.02649 0.00424 0.00000 -0.01214 -0.01211 2.01437 D85 0.00036 0.00001 0.00000 -0.00039 -0.00039 -0.00003 D86 -2.18774 0.00534 0.00000 -0.01495 -0.01511 -2.20285 Item Value Threshold Converged? Maximum Force 0.148129 0.000450 NO RMS Force 0.023950 0.000300 NO Maximum Displacement 0.102926 0.001800 NO RMS Displacement 0.029882 0.001200 NO Predicted change in Energy= 9.392295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319465 0.979387 0.127383 2 6 0 0.121453 0.776180 -0.777635 3 6 0 0.120014 -0.774300 -0.776656 4 6 0 1.318185 -0.977761 0.128229 5 8 0 2.166194 0.000350 0.063517 6 1 0 -0.207136 1.065289 -1.764026 7 1 0 -0.208878 -1.063071 -1.762988 8 8 0 1.755403 1.993012 0.578912 9 8 0 1.753303 -1.991699 0.579840 10 6 0 -1.314018 -1.241949 0.385610 11 6 0 -1.312874 1.302171 0.385330 12 6 0 -0.843568 0.871601 1.747877 13 6 0 -0.843810 -0.812506 1.747953 14 1 0 -1.276285 -2.322687 0.420975 15 1 0 -1.273400 2.382743 0.420070 16 1 0 -0.656975 1.588404 2.519773 17 1 0 -0.657536 -1.529585 2.519644 18 6 0 -2.513401 -0.972745 -0.552754 19 1 0 -2.352967 -1.475829 -1.497505 20 1 0 -3.413825 -1.367713 -0.102589 21 6 0 -2.512766 1.033490 -0.552696 22 1 0 -3.413154 1.428511 -0.102429 23 1 0 -2.352056 1.537020 -1.497175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515118 0.000000 3 C 2.308980 1.550481 0.000000 4 C 1.957149 2.308477 1.515199 0.000000 5 O 1.295972 2.343163 2.343678 1.296151 0.000000 6 H 2.432142 1.079130 2.113295 3.175104 3.179104 7 H 3.175054 2.112554 1.079078 2.432263 3.179300 8 O 1.192207 2.447589 3.488564 3.036407 2.098830 9 O 3.036492 3.488098 2.447402 1.192204 2.098887 10 C 3.454887 2.736158 1.904207 2.657919 3.709302 11 C 2.664570 1.920013 2.777609 3.490940 3.728567 12 C 2.704872 2.705289 3.163977 3.273618 3.557361 13 C 3.242975 3.135962 2.702604 2.706480 3.543753 14 H 4.210440 3.604625 2.404469 2.936971 4.168325 15 H 2.962773 2.441548 3.652489 4.253760 4.199254 16 H 3.162396 3.484044 4.129471 4.025661 4.065144 17 H 3.990788 4.098223 3.469962 3.150690 4.043107 18 C 4.354798 3.170452 2.650356 3.891634 4.819264 19 H 4.706921 3.422355 2.669719 4.045793 5.003869 20 H 5.288270 4.189291 3.646165 4.753657 5.747677 21 C 3.892484 2.656298 3.201530 4.380066 4.831124 22 H 4.759434 3.657169 4.217847 5.313089 5.761623 23 H 4.053419 2.686049 3.460126 4.736742 5.021124 6 7 8 9 10 6 H 0.000000 7 H 2.128361 0.000000 8 O 3.193992 4.322330 0.000000 9 O 4.322291 3.193955 3.984712 0.000000 10 C 3.342075 2.422768 4.463595 3.163591 0.000000 11 C 2.428683 3.380599 3.151041 4.504315 2.544120 12 C 3.574357 4.058567 3.062465 4.038135 2.558161 13 C 4.033047 3.576679 3.999187 3.082204 1.503827 14 H 4.170814 2.737825 5.276489 3.051752 1.081975 15 H 2.764576 4.215755 3.057902 5.321861 3.625083 16 H 4.339002 5.056991 3.122534 4.731799 3.605171 17 H 5.028525 4.331266 4.690140 3.128663 2.251178 18 C 3.307510 2.604544 5.319687 4.530541 1.546453 19 H 3.336601 2.199538 5.763946 4.630652 2.163386 20 H 4.354621 3.622349 6.203211 5.249217 2.159478 21 C 2.604662 3.341897 4.518681 5.351052 2.737707 22 H 3.629241 4.385524 5.243745 6.233426 3.431605 23 H 2.212334 3.379991 4.624854 5.798260 3.513555 11 12 13 14 15 11 C 0.000000 12 C 1.504052 0.000000 13 C 2.559027 1.684107 0.000000 14 H 3.625218 3.485884 2.056345 0.000000 15 H 1.081851 2.057032 3.486752 4.705432 0.000000 16 H 2.251217 1.069788 2.528830 4.481644 2.328026 17 H 3.606051 2.529017 1.069770 2.327288 4.482612 18 C 2.737975 3.388637 2.847186 2.073873 3.707195 19 H 3.513423 4.280329 3.640131 2.357325 4.441975 20 H 3.432250 3.878785 3.215235 2.398994 4.349772 21 C 1.546552 2.846940 3.389115 3.706865 2.074316 22 H 2.159872 3.215051 3.879123 4.348753 2.400440 23 H 2.163071 3.639873 4.280880 4.442288 2.356814 16 17 18 19 20 16 H 0.000000 17 H 3.117990 0.000000 18 C 4.409788 3.632346 0.000000 19 H 5.329581 4.360603 1.082306 0.000000 20 H 4.818260 3.807812 1.081393 1.755818 0.000000 21 C 3.632073 4.410273 2.006236 2.686053 2.603897 22 H 3.807628 4.818613 2.603532 3.391964 2.796224 23 H 4.360253 5.330131 2.686426 3.012849 3.392594 21 22 23 21 C 0.000000 22 H 1.081425 0.000000 23 H 1.082317 1.755853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.384488 0.988739 -0.229044 2 6 0 0.108754 0.757302 -1.012960 3 6 0 0.135517 -0.792908 -1.001829 4 6 0 1.418767 -0.968062 -0.215433 5 8 0 2.238732 0.024108 -0.367955 6 1 0 -0.318503 1.032568 -1.964906 7 1 0 -0.281562 -1.095420 -1.949954 8 8 0 1.843447 2.013462 0.171774 9 8 0 1.913667 -1.970541 0.198645 10 6 0 -1.171182 -1.275942 0.296330 11 6 0 -1.216182 1.267724 0.279505 12 6 0 -0.610088 0.856550 1.593187 13 6 0 -0.579798 -0.827248 1.604166 14 1 0 -1.110637 -2.355534 0.334873 15 1 0 -1.193136 2.349068 0.303293 16 1 0 -0.363035 1.582784 2.338839 17 1 0 -0.307094 -1.534640 2.358909 18 6 0 -2.460055 -1.035352 -0.523695 19 1 0 -2.382276 -1.543274 -1.476245 20 1 0 -3.305624 -1.442248 0.013761 21 6 0 -2.495779 0.970524 -0.536660 22 1 0 -3.355621 1.353471 -0.004209 23 1 0 -2.435942 1.469035 -1.495470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843418 0.8580702 0.6848646 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.3119923415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000760 0.000726 -0.000856 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.328398991 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0033 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 0.028717207 0.191617888 -0.070961813 2 6 -0.073438350 -0.047450698 0.073602301 3 6 -0.075672618 0.054232768 0.076170867 4 6 0.028085177 -0.191564468 -0.070256776 5 8 0.026118942 -0.000158055 0.010952131 6 1 0.027563960 0.031781592 0.007505268 7 1 0.026849945 -0.031916917 0.007901205 8 8 -0.027708538 0.029605343 0.022433473 9 8 -0.027882383 -0.029642038 0.022401583 10 6 0.065297082 -0.041335323 -0.034160025 11 6 0.064952064 0.034716150 -0.033320446 12 6 -0.046085017 -0.189042711 -0.030614620 13 6 -0.045005744 0.189094395 -0.030612911 14 1 0.009171355 -0.005846567 -0.005518873 15 1 0.011151279 0.005545707 -0.007015637 16 1 0.008643692 -0.007384682 0.000906943 17 1 0.008474813 0.007448276 0.000938963 18 6 -0.001147020 0.093790070 0.031131775 19 1 0.001627474 0.011592531 -0.000953560 20 1 -0.004985325 0.011957704 -0.000392763 21 6 -0.001452078 -0.093620299 0.031311792 22 1 -0.005075277 -0.011833185 -0.000471778 23 1 0.001799359 -0.011587481 -0.000977098 ------------------------------------------------------------------- Cartesian Forces: Max 0.191617888 RMS 0.058134521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150158659 RMS 0.026941494 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 --- -0.00196 0.00357 0.00374 0.00471 0.00713 Eigenvalues --- 0.01209 0.01264 0.02211 0.02698 0.02839 Eigenvalues --- 0.02879 0.02960 0.03193 0.03741 0.03860 Eigenvalues --- 0.04671 0.05110 0.05196 0.05550 0.05703 Eigenvalues --- 0.06236 0.06315 0.06441 0.06820 0.06983 Eigenvalues --- 0.07270 0.08852 0.09901 0.10027 0.11034 Eigenvalues --- 0.12604 0.13219 0.14733 0.15811 0.15890 Eigenvalues --- 0.15936 0.17705 0.18789 0.19217 0.22134 Eigenvalues --- 0.23377 0.23546 0.25718 0.25996 0.27453 Eigenvalues --- 0.27701 0.28281 0.30061 0.30573 0.35502 Eigenvalues --- 0.35510 0.35763 0.35782 0.35802 0.35802 Eigenvalues --- 0.36010 0.36023 0.37104 0.37107 0.51890 Eigenvalues --- 0.54983 1.10170 1.103591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D5 D4 D28 D6 1 0.29647 -0.29582 -0.29367 0.28722 -0.27702 D32 D8 D43 R6 R9 1 0.26673 0.25296 -0.24769 -0.16127 -0.15060 QST in optimization variable space. Eigenvectors 1 and 37 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.01323 0.01323 -0.32214 0.17705 2 R2 0.17470 -0.17470 -0.00006 0.00357 3 R3 0.01588 -0.01588 -0.00002 0.00374 4 R4 0.08302 -0.08302 -0.00304 0.00471 5 R5 -0.01469 0.01469 0.00012 0.00713 6 R6 -0.21365 0.21365 0.00008 0.01209 7 R7 -0.01279 0.01279 -0.00012 0.01264 8 R8 -0.01499 0.01499 -0.00020 0.02211 9 R9 -0.20874 0.20874 -0.00349 0.02698 10 R10 0.17534 -0.17534 -0.00237 0.02839 11 R11 0.01588 -0.01588 0.00086 0.02879 12 R12 -0.05779 0.05779 0.00023 0.02960 13 R13 0.01234 -0.01234 -0.00176 0.03193 14 R14 -0.03169 0.03169 -0.00015 0.03741 15 R15 -0.05644 0.05644 -0.00006 0.03860 16 R16 0.01165 -0.01165 0.00487 0.04671 17 R17 -0.03115 0.03115 0.00009 0.05110 18 R18 -0.51778 0.51778 -0.00059 0.05196 19 R19 -0.00663 0.00663 0.00800 0.05550 20 R20 -0.00673 0.00673 -0.00396 0.05703 21 R21 -0.00968 0.00968 0.00197 0.06236 22 R22 -0.00113 0.00113 -0.00011 0.06315 23 R23 -0.38313 0.38313 0.00005 0.06441 24 R24 -0.00094 0.00094 0.00007 0.06820 25 R25 -0.00962 0.00962 0.00001 0.06983 26 A1 -0.15733 0.15733 -0.00188 0.07270 27 A2 0.01051 -0.01051 -0.00006 0.08852 28 A3 0.17444 -0.17444 -0.00092 0.09901 29 A4 0.08060 -0.08060 0.00022 0.10027 30 A5 -0.08831 0.08831 -0.00104 0.11034 31 A6 0.03764 -0.03764 0.01528 0.12604 32 A7 0.00374 -0.00374 -0.00038 0.13219 33 A8 -0.03523 0.03523 0.00104 0.14733 34 A9 0.00349 -0.00349 0.00986 0.15811 35 A10 0.07898 -0.07898 0.00123 0.15890 36 A11 0.00107 -0.00107 -0.00396 0.15936 37 A12 -0.02523 0.02523 0.01122 -0.00196 38 A13 -0.08769 0.08769 0.01392 0.18789 39 A14 0.04028 -0.04028 0.00023 0.19217 40 A15 0.00092 -0.00092 -0.00656 0.22134 41 A16 -0.15602 0.15602 0.00006 0.23377 42 A17 0.00923 -0.00923 -0.00383 0.23546 43 A18 0.17371 -0.17371 0.00673 0.25718 44 A19 0.16690 -0.16690 0.00007 0.25996 45 A20 0.00739 -0.00739 0.00020 0.27453 46 A21 -0.04936 0.04936 0.00004 0.27701 47 A22 0.07333 -0.07333 -0.00006 0.28281 48 A23 0.06050 -0.06050 -0.00849 0.30061 49 A24 -0.12559 0.12559 -0.00030 0.30573 50 A25 0.03541 -0.03541 -0.00133 0.35502 51 A26 0.00863 -0.00863 -0.00001 0.35510 52 A27 -0.05767 0.05767 -0.00208 0.35763 53 A28 0.07376 -0.07376 -0.00002 0.35782 54 A29 0.06273 -0.06273 0.00001 0.35802 55 A30 -0.12853 0.12853 0.00002 0.35802 56 A31 0.03716 -0.03716 0.00180 0.36010 57 A32 0.05852 -0.05852 0.00002 0.36023 58 A33 -0.00082 0.00082 -0.00069 0.37104 59 A34 -0.05610 0.05610 -0.00001 0.37107 60 A35 0.05631 -0.05631 0.04393 0.51890 61 A36 0.00010 -0.00010 0.00003 0.54983 62 A37 -0.05494 0.05494 0.01273 1.10170 63 A38 -0.00311 0.00311 0.00007 1.10359 64 A39 0.01498 -0.01498 0.000001000.00000 65 A40 0.02688 -0.02688 0.000001000.00000 66 A41 0.03321 -0.03321 0.000001000.00000 67 A42 -0.03513 0.03513 0.000001000.00000 68 A43 -0.03451 0.03451 0.000001000.00000 69 A44 0.02745 -0.02745 0.000001000.00000 70 A45 0.01623 -0.01623 0.000001000.00000 71 A46 -0.00488 0.00488 0.000001000.00000 72 A47 -0.03584 0.03584 0.000001000.00000 73 A48 -0.03379 0.03379 0.000001000.00000 74 A49 0.03321 -0.03321 0.000001000.00000 75 D1 -0.04894 0.04894 0.000001000.00000 76 D2 -0.09094 0.09094 0.000001000.00000 77 D3 -0.05770 0.05770 0.000001000.00000 78 D4 0.06985 -0.06985 0.000001000.00000 79 D5 0.02784 -0.02784 0.000001000.00000 80 D6 0.06109 -0.06109 0.000001000.00000 81 D7 0.00910 -0.00910 0.000001000.00000 82 D8 -0.06599 0.06599 0.000001000.00000 83 D9 -0.00159 0.00159 0.000001000.00000 84 D10 0.05054 -0.05054 0.000001000.00000 85 D11 0.05901 -0.05901 0.000001000.00000 86 D12 -0.05155 0.05155 0.000001000.00000 87 D13 0.00058 -0.00058 0.000001000.00000 88 D14 0.00906 -0.00906 0.000001000.00000 89 D15 -0.06036 0.06036 0.000001000.00000 90 D16 -0.00823 0.00823 0.000001000.00000 91 D17 0.00024 -0.00024 0.000001000.00000 92 D18 -0.14532 0.14532 0.000001000.00000 93 D19 -0.09375 0.09375 0.000001000.00000 94 D20 -0.04395 0.04395 0.000001000.00000 95 D21 -0.05569 0.05569 0.000001000.00000 96 D22 -0.00412 0.00412 0.000001000.00000 97 D23 0.04568 -0.04568 0.000001000.00000 98 D24 -0.06388 0.06388 0.000001000.00000 99 D25 -0.01231 0.01231 0.000001000.00000 100 D26 0.03749 -0.03749 0.000001000.00000 101 D27 0.05188 -0.05188 0.000001000.00000 102 D28 -0.06457 0.06457 0.000001000.00000 103 D29 0.08753 -0.08753 0.000001000.00000 104 D30 -0.02892 0.02892 0.000001000.00000 105 D31 0.05030 -0.05030 0.000001000.00000 106 D32 -0.06615 0.06615 0.000001000.00000 107 D33 0.05434 -0.05434 0.000001000.00000 108 D34 0.00336 -0.00336 0.000001000.00000 109 D35 -0.04420 0.04420 0.000001000.00000 110 D36 0.14389 -0.14389 0.000001000.00000 111 D37 0.09291 -0.09291 0.000001000.00000 112 D38 0.04536 -0.04536 0.000001000.00000 113 D39 0.06260 -0.06260 0.000001000.00000 114 D40 0.01162 -0.01162 0.000001000.00000 115 D41 -0.03593 0.03593 0.000001000.00000 116 D42 -0.00980 0.00980 0.000001000.00000 117 D43 0.06307 -0.06307 0.000001000.00000 118 D44 0.00676 -0.00676 0.000001000.00000 119 D45 0.01998 -0.01998 0.000001000.00000 120 D46 -0.02303 0.02303 0.000001000.00000 121 D47 -0.00982 0.00982 0.000001000.00000 122 D48 -0.00808 0.00808 0.000001000.00000 123 D49 0.00513 -0.00513 0.000001000.00000 124 D50 -0.03255 0.03255 0.000001000.00000 125 D51 0.01486 -0.01486 0.000001000.00000 126 D52 -0.00533 0.00533 0.000001000.00000 127 D53 -0.03423 0.03423 0.000001000.00000 128 D54 0.01318 -0.01318 0.000001000.00000 129 D55 -0.00701 0.00701 0.000001000.00000 130 D56 -0.01045 0.01045 0.000001000.00000 131 D57 0.03696 -0.03696 0.000001000.00000 132 D58 0.01677 -0.01677 0.000001000.00000 133 D59 -0.01012 0.01012 0.000001000.00000 134 D60 -0.02495 0.02495 0.000001000.00000 135 D61 0.02751 -0.02751 0.000001000.00000 136 D62 0.01268 -0.01268 0.000001000.00000 137 D63 0.00937 -0.00937 0.000001000.00000 138 D64 -0.00546 0.00546 0.000001000.00000 139 D65 0.00997 -0.00997 0.000001000.00000 140 D66 -0.01096 0.01096 0.000001000.00000 141 D67 0.03613 -0.03613 0.000001000.00000 142 D68 0.00727 -0.00727 0.000001000.00000 143 D69 -0.01366 0.01366 0.000001000.00000 144 D70 0.03343 -0.03343 0.000001000.00000 145 D71 -0.01987 0.01987 0.000001000.00000 146 D72 -0.04080 0.04080 0.000001000.00000 147 D73 0.00629 -0.00629 0.000001000.00000 148 D74 -0.00172 0.00172 0.000001000.00000 149 D75 -0.02174 0.02174 0.000001000.00000 150 D76 0.02016 -0.02016 0.000001000.00000 151 D77 0.00015 -0.00015 0.000001000.00000 152 D78 0.00086 -0.00086 0.000001000.00000 153 D79 -0.01818 0.01818 0.000001000.00000 154 D80 -0.00249 0.00249 0.000001000.00000 155 D81 0.00310 -0.00310 0.000001000.00000 156 D82 -0.01594 0.01594 0.000001000.00000 157 D83 -0.00025 0.00025 0.000001000.00000 158 D84 0.01870 -0.01870 0.000001000.00000 159 D85 -0.00034 0.00034 0.000001000.00000 160 D86 0.01535 -0.01535 0.000001000.00000 RFO step: Lambda0=4.226057371D-01 Lambda=-1.79311690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.03289299 RMS(Int)= 0.00077981 Iteration 2 RMS(Cart)= 0.00073506 RMS(Int)= 0.00021219 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00021219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 -0.00334 0.00000 0.00578 0.00579 2.86894 R2 2.44903 0.11097 0.00000 -0.05284 -0.05283 2.39621 R3 2.25294 0.02354 0.00000 -0.00456 -0.00456 2.24838 R4 2.92999 0.04951 0.00000 -0.02727 -0.02734 2.90264 R5 2.03926 -0.00674 0.00000 0.00516 0.00516 2.04442 R6 3.62830 -0.05452 0.00000 0.05251 0.05250 3.68080 R7 2.86331 -0.00328 0.00000 0.00550 0.00549 2.86881 R8 2.03916 -0.00686 0.00000 0.00526 0.00526 2.04442 R9 3.59843 -0.05312 0.00000 0.05238 0.05235 3.65078 R10 2.44937 0.11140 0.00000 -0.05308 -0.05307 2.39630 R11 2.25294 0.02352 0.00000 -0.00457 -0.00457 2.24837 R12 2.84182 -0.02531 0.00000 0.02541 0.02545 2.86727 R13 2.04464 0.00598 0.00000 -0.00451 -0.00451 2.04012 R14 2.92237 -0.01208 0.00000 0.00977 0.00975 2.93213 R15 2.84225 -0.02510 0.00000 0.02485 0.02490 2.86715 R16 2.04440 0.00572 0.00000 -0.00428 -0.00428 2.04012 R17 2.92256 -0.01215 0.00000 0.00958 0.00956 2.93212 R18 3.18250 -0.15016 0.00000 0.16649 0.16666 3.34916 R19 2.02161 -0.00279 0.00000 0.00221 0.00221 2.02381 R20 2.02157 -0.00284 0.00000 0.00224 0.00224 2.02382 R21 2.04526 -0.00431 0.00000 0.00341 0.00341 2.04867 R22 2.04354 -0.00038 0.00000 0.00039 0.00039 2.04392 R23 3.79124 -0.10338 0.00000 0.11823 0.11812 3.90936 R24 2.04360 -0.00029 0.00000 0.00032 0.00032 2.04392 R25 2.04528 -0.00427 0.00000 0.00337 0.00337 2.04866 A1 1.96693 -0.04886 0.00000 0.06005 0.06005 2.02698 A2 2.25156 -0.00292 0.00000 -0.01419 -0.01525 2.23630 A3 2.00650 0.05982 0.00000 -0.07043 -0.07121 1.93529 A4 1.70568 0.03362 0.00000 -0.02644 -0.02611 1.67957 A5 2.42011 -0.03677 0.00000 0.00576 0.00575 2.42586 A6 1.76414 0.00329 0.00000 -0.02022 -0.02017 1.74397 A7 1.84232 0.00148 0.00000 0.01245 0.01202 1.85434 A8 1.84718 -0.01206 0.00000 0.01475 0.01458 1.86176 A9 1.82636 0.01182 0.00000 0.01711 0.01696 1.84332 A10 1.70512 0.03306 0.00000 -0.02560 -0.02532 1.67980 A11 1.84140 0.00119 0.00000 0.01452 0.01414 1.85554 A12 1.82004 -0.00921 0.00000 0.01172 0.01154 1.83159 A13 2.42031 -0.03659 0.00000 0.00560 0.00563 2.42594 A14 1.77014 0.00429 0.00000 -0.02142 -0.02140 1.74874 A15 1.83657 0.01081 0.00000 0.01728 0.01714 1.85371 A16 1.96732 -0.04846 0.00000 0.05952 0.05955 2.02687 A17 2.25110 -0.00325 0.00000 -0.01346 -0.01447 2.23663 A18 2.00636 0.05964 0.00000 -0.06992 -0.07065 1.93571 A19 1.71142 0.04355 0.00000 -0.05819 -0.05781 1.65361 A20 1.82073 -0.00237 0.00000 -0.00268 -0.00265 1.81808 A21 1.81213 -0.01122 0.00000 0.03625 0.03610 1.84823 A22 1.74260 0.03153 0.00000 -0.01560 -0.01545 1.72715 A23 1.81803 0.02434 0.00000 -0.01418 -0.01405 1.80399 A24 2.40757 -0.04503 0.00000 0.02691 0.02691 2.43448 A25 1.79339 0.00615 0.00000 -0.02003 -0.01976 1.77363 A26 1.81028 -0.00222 0.00000 -0.00344 -0.00340 1.80687 A27 1.83985 -0.01322 0.00000 0.03999 0.03983 1.87968 A28 1.73617 0.03154 0.00000 -0.01545 -0.01530 1.72087 A29 1.81879 0.02483 0.00000 -0.01562 -0.01547 1.80332 A30 2.40657 -0.04544 0.00000 0.02850 0.02852 2.43509 A31 1.79395 0.00624 0.00000 -0.02140 -0.02110 1.77285 A32 1.86113 0.02083 0.00000 -0.01683 -0.01670 1.84443 A33 2.11328 -0.00216 0.00000 -0.00112 -0.00123 2.11205 A34 2.30505 -0.01835 0.00000 0.01667 0.01653 2.32158 A35 1.86040 0.02025 0.00000 -0.01568 -0.01556 1.84484 A36 2.11358 -0.00188 0.00000 -0.00158 -0.00167 2.11191 A37 2.30544 -0.01806 0.00000 0.01616 0.01605 2.32148 A38 1.91111 -0.00144 0.00000 0.00119 0.00116 1.91227 A39 1.90668 0.00269 0.00000 -0.00993 -0.00991 1.89677 A40 1.74550 0.00958 0.00000 -0.00493 -0.00492 1.74058 A41 1.89339 0.00605 0.00000 -0.02089 -0.02106 1.87234 A42 2.05421 -0.00683 0.00000 0.01737 0.01740 2.07161 A43 1.94496 -0.00930 0.00000 0.01672 0.01662 1.96158 A44 1.74568 0.00950 0.00000 -0.00524 -0.00521 1.74046 A45 1.90707 0.00295 0.00000 -0.01056 -0.01053 1.89654 A46 1.91055 -0.00169 0.00000 0.00212 0.00208 1.91263 A47 1.94446 -0.00946 0.00000 0.01756 0.01745 1.96191 A48 2.05472 -0.00658 0.00000 0.01645 0.01649 2.07120 A49 1.89339 0.00604 0.00000 -0.02083 -0.02100 1.87240 D1 0.48980 -0.01872 0.00000 0.00962 0.00922 0.49903 D2 -1.68028 -0.03616 0.00000 0.02085 0.02077 -1.65951 D3 2.37282 -0.02220 0.00000 0.01419 0.01437 2.38719 D4 -3.03507 0.01793 0.00000 -0.08057 -0.08097 -3.11604 D5 1.07803 0.00050 0.00000 -0.06934 -0.06943 1.00861 D6 -1.15205 0.01446 0.00000 -0.07600 -0.07582 -1.22788 D7 -0.79022 0.01544 0.00000 0.01139 0.01141 -0.77881 D8 2.67769 -0.00510 0.00000 0.07987 0.07911 2.75680 D9 -0.00042 -0.00043 0.00000 0.00041 0.00039 -0.00003 D10 -2.53946 0.02077 0.00000 0.00182 0.00187 -2.53759 D11 1.81335 0.01199 0.00000 -0.02731 -0.02744 1.78591 D12 2.53935 -0.02125 0.00000 -0.00274 -0.00280 2.53655 D13 0.00031 -0.00005 0.00000 -0.00133 -0.00132 -0.00101 D14 -1.93006 -0.00882 0.00000 -0.03046 -0.03063 -1.96069 D15 -1.81363 -0.01234 0.00000 0.02737 0.02750 -1.78614 D16 1.93051 0.00886 0.00000 0.02878 0.02898 1.95949 D17 0.00014 0.00009 0.00000 -0.00035 -0.00033 -0.00019 D18 -0.58462 -0.05178 0.00000 0.04612 0.04598 -0.53863 D19 1.32188 -0.03008 0.00000 0.04189 0.04188 1.36375 D20 -3.10801 -0.01619 0.00000 0.02401 0.02374 -3.08426 D21 1.18547 -0.01780 0.00000 0.01495 0.01492 1.20039 D22 3.09196 0.00390 0.00000 0.01072 0.01082 3.10277 D23 -1.33792 0.01779 0.00000 -0.00716 -0.00732 -1.34524 D24 3.12694 -0.01607 0.00000 0.04148 0.04153 -3.11472 D25 -1.24975 0.00562 0.00000 0.03725 0.03742 -1.21233 D26 0.60355 0.01951 0.00000 0.01936 0.01929 0.62284 D27 -0.48896 0.01955 0.00000 -0.01034 -0.00995 -0.49890 D28 3.03656 -0.01675 0.00000 0.07742 0.07781 3.11437 D29 1.67885 0.03590 0.00000 -0.01680 -0.01670 1.66215 D30 -1.07882 -0.00039 0.00000 0.07095 0.07105 -1.00776 D31 -2.34484 0.01999 0.00000 -0.01183 -0.01201 -2.35686 D32 1.18067 -0.01630 0.00000 0.07592 0.07575 1.25642 D33 -1.19308 0.01768 0.00000 -0.01330 -0.01327 -1.20635 D34 -3.09271 -0.00404 0.00000 -0.00975 -0.00985 -3.10256 D35 1.34270 -0.01737 0.00000 0.00716 0.00729 1.34999 D36 0.57133 0.05175 0.00000 -0.04392 -0.04377 0.52756 D37 -1.32830 0.03004 0.00000 -0.04037 -0.04035 -1.36865 D38 3.10711 0.01670 0.00000 -0.02346 -0.02321 3.08390 D39 -3.12697 0.01588 0.00000 -0.04035 -0.04037 3.11585 D40 1.25659 -0.00584 0.00000 -0.03679 -0.03694 1.21965 D41 -0.59119 -0.01917 0.00000 -0.01988 -0.01981 -0.61099 D42 0.79005 -0.01559 0.00000 -0.01133 -0.01134 0.77871 D43 -2.67851 0.00457 0.00000 -0.07765 -0.07690 -2.75540 D44 1.22315 0.00425 0.00000 -0.00784 -0.00775 1.21540 D45 -2.00101 0.00682 0.00000 -0.01895 -0.01878 -2.01979 D46 3.11843 -0.00020 0.00000 0.02573 0.02565 -3.13911 D47 -0.10573 0.00237 0.00000 0.01462 0.01462 -0.09111 D48 -0.92565 -0.00308 0.00000 -0.00325 -0.00333 -0.92898 D49 2.13338 -0.00052 0.00000 -0.01435 -0.01436 2.11902 D50 0.88618 -0.00395 0.00000 0.02632 0.02631 0.91249 D51 2.95745 0.00415 0.00000 -0.00425 -0.00421 2.95324 D52 -1.28287 -0.00067 0.00000 0.00844 0.00838 -1.27449 D53 3.05994 -0.00582 0.00000 0.02491 0.02488 3.08482 D54 -1.15198 0.00228 0.00000 -0.00566 -0.00564 -1.15761 D55 0.89088 -0.00254 0.00000 0.00702 0.00695 0.89784 D56 -0.97673 -0.00274 0.00000 -0.00244 -0.00255 -0.97928 D57 1.09454 0.00536 0.00000 -0.03301 -0.03307 1.06148 D58 3.13741 0.00054 0.00000 -0.02032 -0.02048 3.11693 D59 -1.19488 -0.00566 0.00000 0.00667 0.00658 -1.18830 D60 2.02877 -0.00832 0.00000 0.01988 0.01969 2.04846 D61 -3.11695 0.00079 0.00000 -0.03019 -0.03010 3.13614 D62 0.10670 -0.00187 0.00000 -0.01697 -0.01699 0.08971 D63 0.92603 0.00330 0.00000 0.00175 0.00185 0.92788 D64 -2.13350 0.00064 0.00000 0.01497 0.01496 -2.11854 D65 1.25423 0.00203 0.00000 -0.00938 -0.00931 1.24492 D66 -2.98642 -0.00290 0.00000 0.00386 0.00383 -2.98259 D67 -0.91525 0.00518 0.00000 -0.02646 -0.02644 -0.94169 D68 -0.89084 0.00251 0.00000 -0.00740 -0.00733 -0.89817 D69 1.15170 -0.00243 0.00000 0.00584 0.00581 1.15751 D70 -3.06032 0.00566 0.00000 -0.02448 -0.02446 -3.08478 D71 -3.13852 -0.00108 0.00000 0.02293 0.02309 -3.11543 D72 -1.09599 -0.00601 0.00000 0.03617 0.03624 -1.05975 D73 0.97518 0.00207 0.00000 0.00585 0.00596 0.98115 D74 -0.00055 -0.00019 0.00000 0.00146 0.00147 0.00092 D75 -3.04683 -0.00461 0.00000 0.01578 0.01593 -3.03090 D76 3.04634 0.00433 0.00000 -0.01529 -0.01544 3.03090 D77 0.00006 -0.00009 0.00000 -0.00097 -0.00098 -0.00092 D78 0.00032 0.00020 0.00000 -0.00011 -0.00011 0.00021 D79 -2.01408 -0.00448 0.00000 0.00793 0.00802 -2.00606 D80 2.06629 0.00151 0.00000 0.00684 0.00687 2.07316 D81 -2.06597 -0.00136 0.00000 -0.00658 -0.00661 -2.07257 D82 2.20282 -0.00603 0.00000 0.00147 0.00152 2.20434 D83 0.00000 -0.00004 0.00000 0.00037 0.00037 0.00037 D84 2.01437 0.00468 0.00000 -0.00761 -0.00769 2.00669 D85 -0.00003 0.00001 0.00000 0.00044 0.00044 0.00042 D86 -2.20285 0.00600 0.00000 -0.00065 -0.00071 -2.20355 Item Value Threshold Converged? Maximum Force 0.150159 0.000450 NO RMS Force 0.026941 0.000300 NO Maximum Displacement 0.111251 0.001800 NO RMS Displacement 0.033007 0.001200 NO Predicted change in Energy= 1.135412D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305083 0.932852 0.139324 2 6 0 0.119221 0.768378 -0.794245 3 6 0 0.119137 -0.767634 -0.794702 4 6 0 1.304925 -0.933126 0.138662 5 8 0 2.163583 -0.000170 0.121580 6 1 0 -0.186603 1.071353 -1.786768 7 1 0 -0.187617 -1.071229 -1.786749 8 8 0 1.784375 1.942519 0.547316 9 8 0 1.783239 -1.942979 0.547327 10 6 0 -1.321934 -1.266037 0.391547 11 6 0 -1.321504 1.326882 0.391627 12 6 0 -0.828491 0.916693 1.766643 13 6 0 -0.829677 -0.855604 1.766830 14 1 0 -1.310265 -2.344723 0.434055 15 1 0 -1.311192 2.405539 0.435203 16 1 0 -0.647324 1.647276 2.528467 17 1 0 -0.648767 -1.586190 2.528712 18 6 0 -2.519479 -1.003649 -0.559528 19 1 0 -2.359379 -1.524072 -1.496981 20 1 0 -3.413866 -1.415626 -0.112091 21 6 0 -2.519317 1.065095 -0.559275 22 1 0 -3.413327 1.477432 -0.111427 23 1 0 -2.359451 1.585332 -1.496865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518180 0.000000 3 C 2.273879 1.536012 0.000000 4 C 1.865978 2.274054 1.518107 0.000000 5 O 1.268017 2.368294 2.368191 1.268066 0.000000 6 H 2.440111 1.081862 2.111764 3.154342 3.211437 7 H 3.155037 2.112669 1.081863 2.440075 3.212013 8 O 1.189792 2.439494 3.452384 2.943842 2.024621 9 O 2.943723 3.452568 2.439613 1.189788 2.024952 10 C 3.435105 2.760774 1.931910 2.659918 3.718081 11 C 2.667935 1.947796 2.805320 3.474155 3.738960 12 C 2.683387 2.734649 3.208651 3.259388 3.535446 13 C 3.225608 3.177551 2.733026 2.685789 3.521110 14 H 4.203500 3.639169 2.457690 2.986483 4.202640 15 H 3.016827 2.497583 3.691549 4.251904 4.237907 16 H 3.167064 3.521430 4.178840 4.022550 4.050726 17 H 3.984003 4.144375 3.507819 3.155273 4.027290 18 C 4.343467 3.187148 2.659569 3.888253 4.837556 19 H 4.705555 3.448568 2.684853 4.056065 5.039762 20 H 5.277029 4.209265 3.656222 4.750017 5.758997 21 C 3.889931 2.665546 3.221143 4.370907 4.850557 22 H 4.756347 3.667137 4.240930 5.304265 5.774039 23 H 4.065914 2.702759 3.488966 4.737639 5.058756 6 7 8 9 10 6 H 0.000000 7 H 2.142582 0.000000 8 O 3.176733 4.291770 0.000000 9 O 4.291209 3.176812 3.885499 0.000000 10 C 3.390785 2.463655 4.468585 3.181920 0.000000 11 C 2.469555 3.432486 3.170131 4.511725 2.592919 12 C 3.614232 4.121790 3.060416 4.060245 2.626535 13 C 4.093258 3.617549 4.018703 3.081704 1.517292 14 H 4.226611 2.795370 5.288674 3.121537 1.079586 15 H 2.825228 4.276378 3.132011 5.338322 3.671851 16 H 4.377808 5.120809 3.150442 4.766810 3.675448 17 H 5.089156 4.370475 4.722066 3.157189 2.263433 18 C 3.354707 2.635947 5.331808 4.541018 1.551614 19 H 3.397228 2.237315 5.776426 4.638529 2.170118 20 H 4.405091 3.651269 6.223637 5.265247 2.156897 21 C 2.635969 3.392255 4.529479 5.365171 2.787824 22 H 3.658335 4.439322 5.259881 6.255994 3.486192 23 H 2.251552 3.443575 4.634388 5.812880 3.573912 11 12 13 14 15 11 C 0.000000 12 C 1.517230 0.000000 13 C 2.626085 1.772297 0.000000 14 H 3.671868 3.555943 2.055415 0.000000 15 H 1.079586 2.054846 3.555297 4.750262 0.000000 16 H 2.263461 1.070957 2.622546 4.556545 2.323238 17 H 3.675010 2.622494 1.070958 2.323907 4.555819 18 C 2.787690 3.458067 2.879113 2.061040 3.751268 19 H 3.573788 4.353412 3.665965 2.345849 4.502652 20 H 3.486124 3.956452 3.243763 2.363606 4.395687 21 C 1.551613 2.879377 3.457561 3.751715 2.060423 22 H 2.156722 3.243910 3.955522 4.396509 2.362024 23 H 2.170376 3.666252 4.353169 4.502730 2.346162 16 17 18 19 20 16 H 0.000000 17 H 3.233466 0.000000 18 C 4.479741 3.657342 0.000000 19 H 5.403037 4.374501 1.084108 0.000000 20 H 4.899761 3.827362 1.081597 1.744025 0.000000 21 C 3.657519 4.479278 2.068744 2.758379 2.674727 22 H 3.827356 4.898868 2.674981 3.469812 2.893058 23 H 4.374759 5.402802 2.758085 3.109404 3.469170 21 22 23 21 C 0.000000 22 H 1.081593 0.000000 23 H 1.084103 1.744057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.368184 0.942768 -0.221926 2 6 0 0.098548 0.748015 -1.031225 3 6 0 0.127326 -0.787684 -1.019629 4 6 0 1.403078 -0.922831 -0.207940 5 8 0 2.238055 0.025173 -0.317906 6 1 0 -0.310253 1.035834 -1.990635 7 1 0 -0.270937 -1.106320 -1.973717 8 8 0 1.866640 1.964774 0.128291 9 8 0 1.938634 -1.919937 0.158877 10 6 0 -1.178802 -1.300364 0.308327 11 6 0 -1.227165 1.292025 0.288036 12 6 0 -0.592028 0.904074 1.610186 13 6 0 -0.559835 -0.867874 1.624385 14 1 0 -1.142659 -2.378205 0.357914 15 1 0 -1.232866 2.371064 0.321909 16 1 0 -0.349671 1.645127 2.344387 17 1 0 -0.290230 -1.587690 2.370125 18 6 0 -2.469839 -1.068723 -0.520571 19 1 0 -2.394133 -1.595236 -1.465210 20 1 0 -3.307304 -1.492333 0.017070 21 6 0 -2.508585 0.999597 -0.536554 22 1 0 -3.361149 1.400140 -0.005004 23 1 0 -2.452711 1.513521 -1.489464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874129 0.8508081 0.6840689 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.7636892833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000703 -0.002080 -0.000287 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.213608657 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0028 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 0.030124533 0.251466908 -0.075424275 2 6 -0.069323340 -0.047073021 0.072920867 3 6 -0.072188292 0.053170457 0.076072265 4 6 0.029296893 -0.251306156 -0.074812442 5 8 0.042557629 -0.000111465 -0.004387783 6 1 0.027266486 0.031839114 0.010991383 7 1 0.026526842 -0.031700205 0.011422705 8 8 -0.037065688 0.062336826 0.031800057 9 8 -0.037207373 -0.062288928 0.031537861 10 6 0.061507788 -0.031218085 -0.023852466 11 6 0.061012202 0.025396219 -0.022776038 12 6 -0.051398529 -0.190332188 -0.041633241 13 6 -0.049743162 0.189833809 -0.041602155 14 1 0.012793930 -0.008087147 -0.006876874 15 1 0.014843495 0.007949577 -0.008532302 16 1 0.009514621 -0.008418576 0.000951143 17 1 0.009345773 0.008525172 0.001008929 18 6 -0.000996893 0.092281053 0.031923635 19 1 0.003428136 0.013933843 -0.000970112 20 1 -0.006292317 0.014524680 0.000596460 21 6 -0.001243677 -0.092408302 0.032092956 22 1 -0.006464341 -0.014452740 0.000480600 23 1 0.003705284 -0.013860843 -0.000931172 ------------------------------------------------------------------- Cartesian Forces: Max 0.251466908 RMS 0.065465791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162448611 RMS 0.034365670 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 --- -0.05084 0.00358 0.00384 0.00389 0.00709 Eigenvalues --- 0.00859 0.01275 0.01307 0.02193 0.02728 Eigenvalues --- 0.02878 0.02960 0.03097 0.03667 0.03741 Eigenvalues --- 0.03799 0.04623 0.04975 0.05096 0.05450 Eigenvalues --- 0.05658 0.06288 0.06446 0.06492 0.06826 Eigenvalues --- 0.06983 0.07466 0.09161 0.10209 0.10356 Eigenvalues --- 0.11130 0.13056 0.14661 0.15261 0.15842 Eigenvalues --- 0.15898 0.16121 0.19187 0.20394 0.22318 Eigenvalues --- 0.22968 0.24744 0.26041 0.27431 0.27451 Eigenvalues --- 0.28387 0.29700 0.30584 0.33539 0.35509 Eigenvalues --- 0.35510 0.35782 0.35790 0.35802 0.35807 Eigenvalues --- 0.36023 0.36035 0.37106 0.37107 0.54555 Eigenvalues --- 0.60778 1.10359 1.112611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R23 R6 R9 D30 1 0.43321 0.35593 0.28541 0.27483 0.20520 D5 D32 D6 D4 D28 1 -0.20150 0.18303 -0.17758 -0.15962 0.15703 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.8019 Tangent TS vect // Eig F Eigenval 1 R1 0.00637 -0.00412 -0.08918 0.00859 2 R2 0.02361 -0.00301 0.00132 0.00358 3 R3 0.00401 -0.00245 -0.00994 0.00384 4 R4 0.00554 0.03364 -0.03477 0.00389 5 R5 0.00089 -0.00357 0.00032 0.00709 6 R6 -0.06985 0.20849 -0.14815 -0.05084 7 R7 0.00561 -0.00374 0.00222 0.01275 8 R8 0.00087 -0.00347 -0.00178 0.01307 9 R9 -0.06340 0.19677 0.00475 0.02193 10 R10 0.02348 -0.00263 -0.01523 0.02728 11 R11 0.00400 -0.00241 -0.00052 0.02878 12 R12 0.02803 -0.03836 -0.00043 0.02960 13 R13 -0.00161 0.00435 -0.00639 0.03097 14 R14 -0.00478 -0.00151 0.00503 0.03667 15 R15 0.02754 -0.03811 -0.03126 0.03741 16 R16 -0.00162 0.00419 -0.00004 0.03799 17 R17 -0.00486 -0.00115 0.02583 0.04623 18 R18 -0.01498 0.08723 0.00173 0.04975 19 R19 -0.00020 -0.00056 -0.00226 0.05096 20 R20 -0.00018 -0.00062 0.01528 0.05450 21 R21 0.00060 -0.00263 -0.00774 0.05658 22 R22 0.00001 -0.00053 -0.00049 0.06288 23 R23 -0.02313 0.17976 -0.00867 0.06446 24 R24 0.00000 -0.00049 -0.00045 0.06492 25 R25 0.00055 -0.00250 0.00013 0.06826 26 A1 0.03216 0.03340 -0.00013 0.06983 27 A2 -0.05796 0.04739 -0.01120 0.07466 28 A3 -0.06672 0.00755 0.01253 0.09161 29 A4 -0.00131 -0.02241 0.00234 0.10209 30 A5 -0.09726 0.12916 -0.01404 0.10356 31 A6 -0.04283 -0.01704 -0.00472 0.11130 32 A7 0.05885 -0.06189 -0.00077 0.13056 33 A8 0.01157 -0.01969 0.00352 0.14661 34 A9 0.08385 -0.03370 -0.05184 0.15261 35 A10 -0.00005 -0.02221 -0.00553 0.15842 36 A11 0.06487 -0.06451 0.00052 0.15898 37 A12 0.01233 -0.02391 0.06535 0.16121 38 A13 -0.09697 0.12866 0.00062 0.19187 39 A14 -0.04429 -0.01428 -0.08083 0.20394 40 A15 0.08048 -0.03471 -0.05655 0.22318 41 A16 0.03191 0.03334 -0.00003 0.22968 42 A17 -0.05614 0.04675 -0.03000 0.24744 43 A18 -0.06505 0.00690 0.00017 0.26041 44 A19 -0.01953 -0.05566 -0.01296 0.27431 45 A20 -0.00408 -0.01392 0.00014 0.27451 46 A21 0.09207 -0.04222 0.00014 0.28387 47 A22 0.03867 -0.02547 0.02994 0.29700 48 A23 0.02384 -0.01178 0.00308 0.30584 49 A24 -0.05595 0.08670 0.16767 0.33539 50 A25 -0.04547 -0.02549 -0.01102 0.35509 51 A26 -0.00601 -0.01830 -0.00008 0.35510 52 A27 0.09775 -0.03548 -0.00039 0.35782 53 A28 0.04004 -0.02859 -0.01929 0.35790 54 A29 0.02051 -0.01027 0.00049 0.35802 55 A30 -0.05299 0.08895 0.01340 0.35807 56 A31 -0.04927 -0.02384 0.00124 0.36023 57 A32 0.00869 -0.01289 0.02281 0.36035 58 A33 -0.00701 -0.00960 -0.00536 0.37106 59 A34 -0.00621 0.01008 -0.00016 0.37107 60 A35 0.01067 -0.01470 -0.00021 0.54555 61 A36 -0.00764 -0.00836 0.30975 0.60778 62 A37 -0.00669 0.01121 -0.00001 1.10359 63 A38 0.00070 0.00663 0.10442 1.11261 64 A39 -0.02372 -0.00370 0.000001000.00000 65 A40 0.01382 -0.03336 0.000001000.00000 66 A41 -0.04779 0.00833 0.000001000.00000 67 A42 0.03093 0.02544 0.000001000.00000 68 A43 0.02587 -0.00748 0.000001000.00000 69 A44 0.01325 -0.03201 0.000001000.00000 70 A45 -0.02473 -0.00317 0.000001000.00000 71 A46 0.00237 0.00508 0.000001000.00000 72 A47 0.02777 -0.00748 0.000001000.00000 73 A48 0.02866 0.02530 0.000001000.00000 74 A49 -0.04751 0.00819 0.000001000.00000 75 D1 -0.01913 0.03494 0.000001000.00000 76 D2 -0.03401 0.06107 0.000001000.00000 77 D3 -0.01489 0.00680 0.000001000.00000 78 D4 -0.27773 0.26994 0.000001000.00000 79 D5 -0.29261 0.29608 0.000001000.00000 80 D6 -0.27348 0.24180 0.000001000.00000 81 D7 0.04592 -0.03434 0.000001000.00000 82 D8 0.26409 -0.23931 0.000001000.00000 83 D9 -0.00063 -0.00097 0.000001000.00000 84 D10 0.07680 -0.10199 0.000001000.00000 85 D11 -0.04500 -0.02663 0.000001000.00000 86 D12 -0.08298 0.10217 0.000001000.00000 87 D13 -0.00555 0.00115 0.000001000.00000 88 D14 -0.12735 0.07652 0.000001000.00000 89 D15 0.04310 0.02796 0.000001000.00000 90 D16 0.12053 -0.07306 0.000001000.00000 91 D17 -0.00127 0.00231 0.000001000.00000 92 D18 0.00275 0.06131 0.000001000.00000 93 D19 0.05862 0.02928 0.000001000.00000 94 D20 0.04416 -0.01565 0.000001000.00000 95 D21 -0.01029 0.02718 0.000001000.00000 96 D22 0.04558 -0.00484 0.000001000.00000 97 D23 0.03112 -0.04977 0.000001000.00000 98 D24 0.09814 -0.06599 0.000001000.00000 99 D25 0.15401 -0.09802 0.000001000.00000 100 D26 0.13955 -0.14295 0.000001000.00000 101 D27 0.02055 -0.03271 0.000001000.00000 102 D28 0.27120 -0.26496 0.000001000.00000 103 D29 0.04788 -0.06326 0.000001000.00000 104 D30 0.29853 -0.29552 0.000001000.00000 105 D31 0.01526 -0.00081 0.000001000.00000 106 D32 0.26592 -0.23306 0.000001000.00000 107 D33 0.01594 -0.03243 0.000001000.00000 108 D34 -0.04212 0.00122 0.000001000.00000 109 D35 -0.02861 0.04706 0.000001000.00000 110 D36 0.00539 -0.06566 0.000001000.00000 111 D37 -0.05267 -0.03201 0.000001000.00000 112 D38 -0.03916 0.01383 0.000001000.00000 113 D39 -0.09469 0.06403 0.000001000.00000 114 D40 -0.15275 0.09768 0.000001000.00000 115 D41 -0.13924 0.14352 0.000001000.00000 116 D42 -0.04673 0.03329 0.000001000.00000 117 D43 -0.25814 0.23591 0.000001000.00000 118 D44 -0.01986 0.03595 0.000001000.00000 119 D45 -0.05464 -0.07492 0.000001000.00000 120 D46 0.08748 -0.01907 0.000001000.00000 121 D47 0.05270 -0.12995 0.000001000.00000 122 D48 -0.02659 0.01356 0.000001000.00000 123 D49 -0.06138 -0.09732 0.000001000.00000 124 D50 0.06921 -0.02461 0.000001000.00000 125 D51 -0.00127 -0.01302 0.000001000.00000 126 D52 0.02538 -0.03853 0.000001000.00000 127 D53 0.06516 -0.00280 0.000001000.00000 128 D54 -0.00531 0.00879 0.000001000.00000 129 D55 0.02134 -0.01672 0.000001000.00000 130 D56 -0.02698 0.03245 0.000001000.00000 131 D57 -0.09746 0.04404 0.000001000.00000 132 D58 -0.07080 0.01853 0.000001000.00000 133 D59 0.00974 -0.03524 0.000001000.00000 134 D60 0.05205 0.07895 0.000001000.00000 135 D61 -0.10178 0.01350 0.000001000.00000 136 D62 -0.05947 0.12769 0.000001000.00000 137 D63 0.02141 -0.02712 0.000001000.00000 138 D64 0.06372 0.08708 0.000001000.00000 139 D65 -0.02338 0.03334 0.000001000.00000 140 D66 0.00477 0.00869 0.000001000.00000 141 D67 -0.06503 0.01955 0.000001000.00000 142 D68 -0.02273 0.02582 0.000001000.00000 143 D69 0.00542 0.00116 0.000001000.00000 144 D70 -0.06438 0.01202 0.000001000.00000 145 D71 0.07836 -0.01729 0.000001000.00000 146 D72 0.10650 -0.04195 0.000001000.00000 147 D73 0.03671 -0.03109 0.000001000.00000 148 D74 0.00434 0.00529 0.000001000.00000 149 D75 0.04500 0.13718 0.000001000.00000 150 D76 -0.04517 -0.13050 0.000001000.00000 151 D77 -0.00450 0.00139 0.000001000.00000 152 D78 0.00087 -0.00163 0.000001000.00000 153 D79 0.01157 0.02195 0.000001000.00000 154 D80 0.02754 -0.00576 0.000001000.00000 155 D81 -0.02527 0.00148 0.000001000.00000 156 D82 -0.01458 0.02507 0.000001000.00000 157 D83 0.00139 -0.00265 0.000001000.00000 158 D84 -0.00910 -0.02655 0.000001000.00000 159 D85 0.00160 -0.00297 0.000001000.00000 160 D86 0.01757 -0.03068 0.000001000.00000 RFO step: Lambda0=9.357871585D-02 Lambda=-2.98747740D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.04173715 RMS(Int)= 0.00328099 Iteration 2 RMS(Cart)= 0.00314131 RMS(Int)= 0.00111440 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00111437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86894 -0.00495 0.00000 -0.00498 -0.00497 2.86398 R2 2.39621 0.16183 0.00000 0.04754 0.04763 2.44383 R3 2.24838 0.04887 0.00000 -0.00407 -0.00407 2.24431 R4 2.90264 0.07262 0.00000 0.03332 0.03337 2.93602 R5 2.04442 -0.00888 0.00000 -0.00655 -0.00655 2.03787 R6 3.68080 -0.05353 0.00000 -0.01813 -0.01807 3.66273 R7 2.86881 -0.00498 0.00000 -0.00445 -0.00449 2.86432 R8 2.04442 -0.00910 0.00000 -0.00654 -0.00654 2.03789 R9 3.65078 -0.05211 0.00000 -0.02041 -0.02039 3.63039 R10 2.39630 0.16245 0.00000 0.04791 0.04797 2.44427 R11 2.24837 0.04874 0.00000 -0.00400 -0.00400 2.24437 R12 2.86727 -0.03697 0.00000 -0.03015 -0.03005 2.83722 R13 2.04012 0.00795 0.00000 0.00602 0.00602 2.04614 R14 2.93213 -0.01474 0.00000 -0.01254 -0.01265 2.91947 R15 2.86715 -0.03675 0.00000 -0.02948 -0.02933 2.83782 R16 2.04012 0.00774 0.00000 0.00553 0.00553 2.04565 R17 2.93212 -0.01488 0.00000 -0.01221 -0.01230 2.91982 R18 3.34916 -0.14926 0.00000 -0.21617 -0.21573 3.13342 R19 2.02381 -0.00346 0.00000 -0.00281 -0.00281 2.02100 R20 2.02382 -0.00352 0.00000 -0.00289 -0.00289 2.02093 R21 2.04867 -0.00534 0.00000 -0.00488 -0.00488 2.04378 R22 2.04392 -0.00008 0.00000 -0.00117 -0.00117 2.04276 R23 3.90936 -0.11172 0.00000 -0.09893 -0.09952 3.80984 R24 2.04392 0.00003 0.00000 -0.00109 -0.00109 2.04283 R25 2.04866 -0.00530 0.00000 -0.00479 -0.00479 2.04387 A1 2.02698 -0.07734 0.00000 -0.00952 -0.01262 2.01435 A2 2.23630 -0.01044 0.00000 0.04317 0.03696 2.27326 A3 1.93529 0.09674 0.00000 0.03890 0.03246 1.96775 A4 1.67957 0.04794 0.00000 0.00899 0.00999 1.68956 A5 2.42586 -0.04231 0.00000 0.01795 0.01778 2.44364 A6 1.74397 -0.00082 0.00000 0.01818 0.01781 1.76178 A7 1.85434 -0.00391 0.00000 -0.02145 -0.02208 1.83226 A8 1.86176 -0.01554 0.00000 -0.01864 -0.01877 1.84299 A9 1.84332 0.01566 0.00000 -0.01395 -0.01438 1.82894 A10 1.67980 0.04727 0.00000 0.00853 0.00950 1.68930 A11 1.85554 -0.00425 0.00000 -0.02386 -0.02443 1.83111 A12 1.83159 -0.01232 0.00000 -0.01582 -0.01599 1.81560 A13 2.42594 -0.04221 0.00000 0.01788 0.01768 2.44362 A14 1.74874 0.00083 0.00000 0.02025 0.01989 1.76863 A15 1.85371 0.01433 0.00000 -0.01544 -0.01588 1.83783 A16 2.02687 -0.07680 0.00000 -0.00930 -0.01234 2.01453 A17 2.23663 -0.01086 0.00000 0.04218 0.03618 2.27281 A18 1.93571 0.09645 0.00000 0.03821 0.03201 1.96772 A19 1.65361 0.06439 0.00000 0.00740 0.01059 1.66420 A20 1.81808 -0.00532 0.00000 -0.00026 -0.00049 1.81759 A21 1.84823 -0.01477 0.00000 -0.03931 -0.03940 1.80883 A22 1.72715 0.03681 0.00000 0.02023 0.02053 1.74768 A23 1.80399 0.02762 0.00000 0.02221 0.02240 1.82639 A24 2.43448 -0.04691 0.00000 -0.02944 -0.02920 2.40528 A25 1.77363 0.00346 0.00000 0.01382 0.01394 1.78757 A26 1.80687 -0.00520 0.00000 -0.00167 -0.00184 1.80503 A27 1.87968 -0.01674 0.00000 -0.04137 -0.04146 1.83822 A28 1.72087 0.03677 0.00000 0.01863 0.01888 1.73975 A29 1.80332 0.02826 0.00000 0.02374 0.02394 1.82726 A30 2.43509 -0.04748 0.00000 -0.02929 -0.02910 2.40599 A31 1.77285 0.00345 0.00000 0.01547 0.01563 1.78848 A32 1.84443 0.02120 0.00000 0.02493 0.02508 1.86951 A33 2.11205 -0.00120 0.00000 -0.00732 -0.00808 2.10397 A34 2.32158 -0.01974 0.00000 -0.02270 -0.02331 2.29827 A35 1.84484 0.02038 0.00000 0.02348 0.02359 1.86843 A36 2.11191 -0.00077 0.00000 -0.00661 -0.00731 2.10460 A37 2.32148 -0.01938 0.00000 -0.02179 -0.02238 2.29910 A38 1.91227 -0.00238 0.00000 0.00253 0.00249 1.91477 A39 1.89677 0.00321 0.00000 0.00403 0.00401 1.90078 A40 1.74058 0.01085 0.00000 0.00040 0.00038 1.74097 A41 1.87234 0.00791 0.00000 0.01822 0.01813 1.89047 A42 2.07161 -0.00745 0.00000 -0.00709 -0.00698 2.06463 A43 1.96158 -0.01127 0.00000 -0.01828 -0.01838 1.94320 A44 1.74046 0.01071 0.00000 0.00114 0.00115 1.74162 A45 1.89654 0.00355 0.00000 0.00485 0.00479 1.90133 A46 1.91263 -0.00269 0.00000 0.00114 0.00113 1.91377 A47 1.96191 -0.01145 0.00000 -0.01877 -0.01887 1.94304 A48 2.07120 -0.00715 0.00000 -0.00654 -0.00646 2.06475 A49 1.87240 0.00789 0.00000 0.01806 0.01798 1.89038 D1 0.49903 -0.02186 0.00000 -0.00526 -0.00550 0.49353 D2 -1.65951 -0.04672 0.00000 0.00350 0.00305 -1.65646 D3 2.38719 -0.02746 0.00000 -0.01934 -0.01939 2.36780 D4 -3.11604 0.02439 0.00000 0.19468 0.19512 -2.92093 D5 1.00861 -0.00047 0.00000 0.20345 0.20366 1.21227 D6 -1.22788 0.01879 0.00000 0.18060 0.18122 -1.04666 D7 -0.77881 0.01114 0.00000 0.00754 0.00642 -0.77238 D8 2.75680 -0.00765 0.00000 -0.16263 -0.16267 2.59413 D9 -0.00003 -0.00053 0.00000 -0.00065 -0.00067 -0.00070 D10 -2.53759 0.02135 0.00000 -0.01332 -0.01332 -2.55091 D11 1.78591 0.01229 0.00000 0.02043 0.02012 1.80603 D12 2.53655 -0.02193 0.00000 0.01391 0.01386 2.55041 D13 -0.00101 -0.00006 0.00000 0.00123 0.00121 0.00020 D14 -1.96069 -0.00912 0.00000 0.03499 0.03465 -1.92604 D15 -1.78614 -0.01274 0.00000 -0.01956 -0.01928 -1.80541 D16 1.95949 0.00914 0.00000 -0.03224 -0.03193 1.92756 D17 -0.00019 0.00007 0.00000 0.00152 0.00151 0.00132 D18 -0.53863 -0.06320 0.00000 -0.03297 -0.03355 -0.57218 D19 1.36375 -0.04009 0.00000 -0.02236 -0.02272 1.34104 D20 -3.08426 -0.02679 0.00000 -0.00883 -0.00964 -3.09391 D21 1.20039 -0.01579 0.00000 -0.02156 -0.02154 1.17885 D22 3.10277 0.00731 0.00000 -0.01095 -0.01070 3.09207 D23 -1.34524 0.02062 0.00000 0.00258 0.00237 -1.34287 D24 -3.11472 -0.01994 0.00000 -0.05992 -0.05990 3.10857 D25 -1.21233 0.00317 0.00000 -0.04932 -0.04906 -1.26139 D26 0.62284 0.01647 0.00000 -0.03578 -0.03599 0.58685 D27 -0.49890 0.02299 0.00000 0.00669 0.00691 -0.49199 D28 3.11437 -0.02282 0.00000 -0.19007 -0.19045 2.92392 D29 1.66215 0.04628 0.00000 -0.00701 -0.00664 1.65550 D30 -1.00776 0.00048 0.00000 -0.20377 -0.20400 -1.21177 D31 -2.35686 0.02514 0.00000 0.01772 0.01777 -2.33909 D32 1.25642 -0.02066 0.00000 -0.17904 -0.17959 1.07682 D33 -1.20635 0.01554 0.00000 0.01827 0.01821 -1.18814 D34 -3.10256 -0.00748 0.00000 0.00817 0.00794 -3.09462 D35 1.34999 -0.02003 0.00000 -0.00399 -0.00374 1.34625 D36 0.52756 0.06308 0.00000 0.02980 0.03035 0.55791 D37 -1.36865 0.04007 0.00000 0.01970 0.02008 -1.34857 D38 3.08390 0.02751 0.00000 0.00754 0.00840 3.09230 D39 3.11585 0.01966 0.00000 0.05797 0.05787 -3.10946 D40 1.21965 -0.00335 0.00000 0.04787 0.04760 1.26725 D41 -0.61099 -0.01590 0.00000 0.03571 0.03592 -0.57507 D42 0.77871 -0.01132 0.00000 -0.00806 -0.00692 0.77179 D43 -2.75540 0.00707 0.00000 0.15931 0.15940 -2.59600 D44 1.21540 0.00907 0.00000 0.00922 0.00942 1.22482 D45 -2.01979 0.01013 0.00000 -0.03836 -0.03834 -2.05813 D46 -3.13911 0.00104 0.00000 -0.02571 -0.02573 3.11835 D47 -0.09111 0.00209 0.00000 -0.07328 -0.07349 -0.16460 D48 -0.92898 -0.00182 0.00000 0.00295 0.00282 -0.92615 D49 2.11902 -0.00076 0.00000 -0.04462 -0.04493 2.07409 D50 0.91249 -0.00670 0.00000 -0.01970 -0.01967 0.89282 D51 2.95324 0.00329 0.00000 0.00587 0.00594 2.95919 D52 -1.27449 -0.00301 0.00000 -0.01289 -0.01296 -1.28745 D53 3.08482 -0.00687 0.00000 -0.01855 -0.01863 3.06619 D54 -1.15761 0.00312 0.00000 0.00703 0.00699 -1.15063 D55 0.89784 -0.00318 0.00000 -0.01174 -0.01192 0.88592 D56 -0.97928 -0.00195 0.00000 0.01279 0.01267 -0.96661 D57 1.06148 0.00804 0.00000 0.03836 0.03829 1.09976 D58 3.11693 0.00174 0.00000 0.01960 0.01938 3.13631 D59 -1.18830 -0.01035 0.00000 -0.01153 -0.01179 -1.20009 D60 2.04846 -0.01154 0.00000 0.03687 0.03685 2.08531 D61 3.13614 -0.00037 0.00000 0.02559 0.02559 -3.12145 D62 0.08971 -0.00156 0.00000 0.07399 0.07423 0.16395 D63 0.92788 0.00202 0.00000 -0.00899 -0.00885 0.91903 D64 -2.11854 0.00083 0.00000 0.03941 0.03979 -2.07876 D65 1.24492 0.00431 0.00000 0.01361 0.01370 1.25862 D66 -2.98259 -0.00213 0.00000 -0.00506 -0.00510 -2.98769 D67 -0.94169 0.00786 0.00000 0.02002 0.02001 -0.92168 D68 -0.89817 0.00324 0.00000 0.01621 0.01633 -0.88184 D69 1.15751 -0.00320 0.00000 -0.00246 -0.00247 1.15504 D70 -3.08478 0.00678 0.00000 0.02262 0.02264 -3.06214 D71 -3.11543 -0.00235 0.00000 -0.02098 -0.02076 -3.13619 D72 -1.05975 -0.00879 0.00000 -0.03965 -0.03956 -1.09931 D73 0.98115 0.00120 0.00000 -0.01457 -0.01445 0.96670 D74 0.00092 -0.00024 0.00000 0.00196 0.00201 0.00293 D75 -3.03090 -0.00342 0.00000 0.05601 0.05547 -2.97543 D76 3.03090 0.00314 0.00000 -0.05299 -0.05239 2.97851 D77 -0.00092 -0.00004 0.00000 0.00106 0.00107 0.00015 D78 0.00021 0.00023 0.00000 -0.00057 -0.00061 -0.00040 D79 -2.00606 -0.00520 0.00000 0.00041 0.00042 -2.00564 D80 2.07316 0.00104 0.00000 -0.00157 -0.00157 2.07159 D81 -2.07257 -0.00090 0.00000 -0.00049 -0.00053 -2.07311 D82 2.20434 -0.00633 0.00000 0.00049 0.00049 2.20484 D83 0.00037 -0.00009 0.00000 -0.00149 -0.00149 -0.00112 D84 2.00669 0.00541 0.00000 -0.00269 -0.00274 2.00395 D85 0.00042 -0.00002 0.00000 -0.00171 -0.00171 -0.00129 D86 -2.20355 0.00622 0.00000 -0.00369 -0.00369 -2.20725 Item Value Threshold Converged? Maximum Force 0.162449 0.000450 NO RMS Force 0.034366 0.000300 NO Maximum Displacement 0.200352 0.001800 NO RMS Displacement 0.042623 0.001200 NO Predicted change in Energy=-1.032541D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332072 0.957322 0.098763 2 6 0 0.130954 0.777322 -0.807774 3 6 0 0.130090 -0.776349 -0.805898 4 6 0 1.331824 -0.955122 0.100365 5 8 0 2.202048 0.001113 0.063781 6 1 0 -0.210037 1.055085 -1.792412 7 1 0 -0.211120 -1.054913 -1.790242 8 8 0 1.737505 1.926939 0.651887 9 8 0 1.737918 -1.924587 0.653348 10 6 0 -1.308988 -1.239729 0.379447 11 6 0 -1.308345 1.300640 0.380209 12 6 0 -0.823657 0.858273 1.730957 13 6 0 -0.826622 -0.799860 1.731490 14 1 0 -1.272743 -2.321326 0.414413 15 1 0 -1.271125 2.381930 0.415691 16 1 0 -0.680127 1.569451 2.516697 17 1 0 -0.685866 -1.511683 2.517097 18 6 0 -2.518259 -0.977519 -0.545585 19 1 0 -2.375152 -1.490126 -1.487099 20 1 0 -3.409523 -1.370534 -0.076858 21 6 0 -2.517465 1.038561 -0.545367 22 1 0 -3.409110 1.432036 -0.077661 23 1 0 -2.372904 1.551385 -1.486590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515551 0.000000 3 C 2.295384 1.553672 0.000000 4 C 1.912445 2.295249 1.515731 0.000000 5 O 1.293220 2.377297 2.377772 1.293450 0.000000 6 H 2.442171 1.078396 2.107853 3.162416 3.220941 7 H 3.162099 2.106975 1.078404 2.442341 3.221175 8 O 1.187636 2.456265 3.466510 2.962268 2.066513 9 O 2.962714 3.466630 2.456209 1.187672 2.066718 10 C 3.446884 2.747984 1.921122 2.670725 3.737205 11 C 2.677477 1.938233 2.791026 3.483858 3.756562 12 C 2.705741 2.713483 3.165005 3.254739 3.559366 13 C 3.226987 3.138840 2.711861 2.709900 3.549035 14 H 4.199313 3.614655 2.417448 2.957855 4.194143 15 H 2.984390 2.457123 3.664751 4.243900 4.225525 16 H 3.204691 3.512467 4.147151 4.032378 4.096756 17 H 4.002049 4.118435 3.499828 3.197096 4.080117 18 C 4.357046 3.188501 2.668704 3.903959 4.859048 19 H 4.716828 3.447226 2.692535 4.067916 5.057645 20 H 5.285119 4.205056 3.662432 4.762808 5.778488 21 C 3.903900 2.674177 3.220453 4.382780 4.870437 22 H 4.768153 3.673386 4.234764 5.310996 5.792464 23 H 4.073463 2.707262 3.485206 4.746158 5.073182 6 7 8 9 10 6 H 0.000000 7 H 2.109999 0.000000 8 O 3.244633 4.318863 0.000000 9 O 4.319111 3.244413 3.851526 0.000000 10 C 3.345271 2.438652 4.402628 3.134915 0.000000 11 C 2.446806 3.385763 3.121421 4.444819 2.540369 12 C 3.581814 4.053927 2.977581 3.932838 2.542388 13 C 4.029750 3.584200 3.895603 3.000711 1.501393 14 H 4.171280 2.755241 5.212077 3.046075 1.082769 15 H 2.786062 4.219198 3.051993 5.258983 3.622037 16 H 4.365086 5.065271 3.074127 4.639753 3.585358 17 H 5.038509 4.357430 4.601723 3.085252 2.243165 18 C 3.318727 2.622604 5.289740 4.522104 1.544919 19 H 3.355449 2.228080 5.758953 4.656997 2.164116 20 H 4.366173 3.642126 6.155997 5.228415 2.153502 21 C 2.622903 3.354337 4.508592 5.322166 2.739763 22 H 3.649182 4.398294 5.221572 6.188150 3.428963 23 H 2.240053 3.399750 4.648612 5.793149 3.521978 11 12 13 14 15 11 C 0.000000 12 C 1.501710 0.000000 13 C 2.543643 1.658136 0.000000 14 H 3.622303 3.470564 2.061207 0.000000 15 H 1.082512 2.061961 3.471700 4.703256 0.000000 16 H 2.243100 1.069467 2.500329 4.461943 2.328868 17 H 3.586493 2.500738 1.069431 2.328353 4.463032 18 C 2.740620 3.380009 2.842230 2.068508 3.710161 19 H 3.523249 4.275278 3.637819 2.349883 4.453346 20 H 3.429144 3.862963 3.204243 2.389808 4.346992 21 C 1.545103 2.843086 3.379766 3.709360 2.069211 22 H 2.154094 3.207004 3.863112 4.346715 2.390957 23 H 2.163584 3.637744 4.274972 4.452197 2.349977 16 17 18 19 20 16 H 0.000000 17 H 3.081139 0.000000 18 C 4.386725 3.608742 0.000000 19 H 5.316436 4.346002 1.081523 0.000000 20 H 4.776991 3.763886 1.080980 1.752998 0.000000 21 C 3.610247 4.386021 2.016081 2.702105 2.611323 22 H 3.767881 4.776433 2.611231 3.405087 2.802571 23 H 4.346507 5.315825 2.702217 3.041512 3.405809 21 22 23 21 C 0.000000 22 H 1.081019 0.000000 23 H 1.081567 1.753011 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.388534 0.964848 -0.273545 2 6 0 0.102453 0.757264 -1.048013 3 6 0 0.128490 -0.796137 -1.035127 4 6 0 1.421320 -0.947256 -0.258472 5 8 0 2.266382 0.022723 -0.392722 6 1 0 -0.344381 1.020742 -1.993452 7 1 0 -0.308972 -1.088891 -1.976338 8 8 0 1.832877 1.945794 0.227240 9 8 0 1.899628 -1.905049 0.255745 10 6 0 -1.170531 -1.272547 0.297647 11 6 0 -1.213468 1.267401 0.280466 12 6 0 -0.582621 0.844917 1.576102 13 6 0 -0.557019 -0.812974 1.588607 14 1 0 -1.112246 -2.353057 0.336233 15 1 0 -1.191328 2.349425 0.304247 16 1 0 -0.369934 1.565230 2.337466 17 1 0 -0.322650 -1.515463 2.360140 18 6 0 -2.474253 -1.038294 -0.497470 19 1 0 -2.421624 -1.556753 -1.445164 20 1 0 -3.304713 -1.441695 0.064776 21 6 0 -2.508086 0.977453 -0.511519 22 1 0 -3.352548 1.360392 0.044219 23 1 0 -2.471603 1.484275 -1.466290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3120969 0.8533113 0.6923234 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4617878798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000368 0.000007 0.000704 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.313127139 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0030 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 0.027491675 0.202948084 -0.053215376 2 6 -0.068646843 -0.049279239 0.072437768 3 6 -0.071241588 0.056144950 0.074884652 4 6 0.027017430 -0.202898203 -0.052282676 5 8 0.023648171 -0.000238317 -0.019023840 6 1 0.027558469 0.033367845 0.006707569 7 1 0.026916286 -0.033459806 0.007138779 8 8 -0.031271261 0.047423558 0.021691348 9 8 -0.031499291 -0.047345570 0.021671669 10 6 0.067197882 -0.043473343 -0.036336719 11 6 0.067067778 0.036442859 -0.035658395 12 6 -0.051650176 -0.185686004 -0.028053021 13 6 -0.049484386 0.185887388 -0.028408777 14 1 0.009598419 -0.005169437 -0.004568540 15 1 0.011612863 0.004960418 -0.006149003 16 1 0.011324099 -0.007153454 0.000649172 17 1 0.011243355 0.007187164 0.000687337 18 6 0.000109558 0.094679162 0.031001611 19 1 0.002164521 0.011873060 -0.001933236 20 1 -0.005515159 0.012098953 -0.000236073 21 6 -0.000318993 -0.094454808 0.031205688 22 1 -0.005622527 -0.011994931 -0.000303543 23 1 0.002299722 -0.011860328 -0.001906395 ------------------------------------------------------------------- Cartesian Forces: Max 0.202948084 RMS 0.058915330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143406750 RMS 0.029284264 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05383 0.00366 0.00381 0.00487 0.00562 Eigenvalues --- 0.00728 0.01060 0.01254 0.02231 0.02733 Eigenvalues --- 0.02821 0.02943 0.03021 0.03705 0.03769 Eigenvalues --- 0.04172 0.04803 0.05085 0.05218 0.05637 Eigenvalues --- 0.06117 0.06304 0.06369 0.06447 0.06845 Eigenvalues --- 0.06991 0.07749 0.09160 0.10093 0.10285 Eigenvalues --- 0.10988 0.13135 0.14638 0.15306 0.15704 Eigenvalues --- 0.15758 0.16292 0.19251 0.20698 0.22699 Eigenvalues --- 0.24201 0.24841 0.25995 0.27429 0.27455 Eigenvalues --- 0.28262 0.30147 0.30653 0.35107 0.35509 Eigenvalues --- 0.35510 0.35782 0.35789 0.35802 0.35823 Eigenvalues --- 0.36023 0.36034 0.37106 0.37107 0.54801 Eigenvalues --- 0.62329 1.10359 1.118451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R23 R6 R18 R9 D75 1 0.37938 0.33762 0.33421 0.32217 0.19848 D76 D49 D64 D41 D26 1 -0.19031 -0.15520 0.14392 0.13463 -0.13303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00696 -0.01576 -0.15938 -0.05383 2 R2 0.10912 0.05112 0.00466 0.00366 3 R3 -0.00614 0.02827 0.00210 0.00381 4 R4 0.06268 0.08723 -0.07151 0.00487 5 R5 -0.01201 -0.00156 -0.02938 0.00562 6 R6 -0.09524 0.33762 0.00785 0.00728 7 R7 -0.00639 -0.01636 0.00127 0.01060 8 R8 -0.01200 -0.00156 -0.00544 0.01254 9 R9 -0.09593 0.32217 0.00277 0.02231 10 R10 0.10966 0.05148 0.00358 0.02733 11 R11 -0.00600 0.02807 0.01988 0.02821 12 R12 -0.04523 -0.03587 -0.00141 0.02943 13 R13 0.01073 0.00231 -0.00313 0.03021 14 R14 -0.02585 0.00060 -0.00019 0.03705 15 R15 -0.04389 -0.03659 0.00052 0.03769 16 R16 0.00981 0.00266 0.00597 0.04172 17 R17 -0.02515 0.00098 0.02672 0.04803 18 R18 -0.44830 0.33421 0.00056 0.05085 19 R19 -0.00539 0.00046 -0.00260 0.05218 20 R20 -0.00551 0.00044 0.01357 0.05637 21 R21 -0.00898 0.00039 0.03439 0.06117 22 R22 -0.00220 0.00162 0.00178 0.06304 23 R23 -0.23982 0.37938 -0.01368 0.06369 24 R24 -0.00205 0.00168 -0.00017 0.06447 25 R25 -0.00883 0.00038 -0.00059 0.06845 26 A1 -0.01584 -0.04216 -0.00012 0.06991 27 A2 0.04027 -0.04730 0.00243 0.07749 28 A3 0.03679 0.07468 -0.00970 0.09160 29 A4 0.02710 -0.00361 0.00377 0.10093 30 A5 -0.02957 0.11569 -0.01215 0.10285 31 A6 0.02528 -0.07837 -0.01325 0.10988 32 A7 -0.01330 -0.06433 -0.00058 0.13135 33 A8 -0.02837 -0.01432 0.00248 0.14638 34 A9 0.01116 0.01835 -0.03677 0.15306 35 A10 0.02669 -0.00180 -0.00493 0.15704 36 A11 -0.01540 -0.06216 0.00257 0.15758 37 A12 -0.02159 -0.02197 0.06473 0.16292 38 A13 -0.02966 0.11477 0.00064 0.19251 39 A14 0.02870 -0.07576 -0.08790 0.20698 40 A15 0.00691 0.01462 -0.02405 0.22699 41 A16 -0.01541 -0.04252 0.00004 0.24201 42 A17 0.03961 -0.04668 -0.02049 0.24841 43 A18 0.03672 0.07528 0.00020 0.25995 44 A19 0.03181 -0.00475 -0.00950 0.27429 45 A20 0.00089 -0.01361 0.00008 0.27455 46 A21 -0.03454 0.02736 0.00003 0.28262 47 A22 0.06249 -0.03896 0.00083 0.30147 48 A23 0.06007 -0.01406 0.01353 0.30653 49 A24 -0.10195 0.12300 0.12394 0.35107 50 A25 0.01683 -0.09440 -0.00353 0.35509 51 A26 -0.00206 -0.02136 0.00052 0.35510 52 A27 -0.03769 0.04598 -0.00037 0.35782 53 A28 0.05973 -0.04182 -0.01534 0.35789 54 A29 0.06180 -0.01510 0.00025 0.35802 55 A30 -0.10077 0.12793 0.02688 0.35823 56 A31 0.01867 -0.09636 0.00112 0.36023 57 A32 0.05861 -0.03363 0.02155 0.36034 58 A33 -0.01993 -0.01674 -0.00556 0.37106 59 A34 -0.05488 0.02309 -0.00011 0.37107 60 A35 0.05648 -0.03449 -0.00014 0.54801 61 A36 -0.01853 -0.01534 0.25089 0.62329 62 A37 -0.05316 0.02440 0.00003 1.10359 63 A38 0.00432 0.00767 0.09045 1.11845 64 A39 -0.00165 -0.02618 0.000001000.00000 65 A40 0.01431 -0.04430 0.000001000.00000 66 A41 0.01611 -0.03359 0.000001000.00000 67 A42 -0.00648 0.07201 0.000001000.00000 68 A43 -0.02650 0.01778 0.000001000.00000 69 A44 0.01564 -0.04310 0.000001000.00000 70 A45 -0.00068 -0.02670 0.000001000.00000 71 A46 0.00246 0.00748 0.000001000.00000 72 A47 -0.02669 0.01971 0.000001000.00000 73 A48 -0.00642 0.06959 0.000001000.00000 74 A49 0.01595 -0.03349 0.000001000.00000 75 D1 -0.03890 0.05723 0.000001000.00000 76 D2 -0.02829 0.07233 0.000001000.00000 77 D3 -0.05708 0.02699 0.000001000.00000 78 D4 0.25989 -0.00253 0.000001000.00000 79 D5 0.27051 0.01257 0.000001000.00000 80 D6 0.24172 -0.03277 0.000001000.00000 81 D7 0.05889 -0.09896 0.000001000.00000 82 D8 -0.18967 -0.03378 0.000001000.00000 83 D9 -0.00152 -0.00183 0.000001000.00000 84 D10 0.02603 -0.10060 0.000001000.00000 85 D11 0.03220 -0.08566 0.000001000.00000 86 D12 -0.02741 0.09554 0.000001000.00000 87 D13 0.00013 -0.00324 0.000001000.00000 88 D14 0.00631 0.01171 0.000001000.00000 89 D15 -0.03138 0.08473 0.000001000.00000 90 D16 -0.00383 -0.01405 0.000001000.00000 91 D17 0.00235 0.00090 0.000001000.00000 92 D18 -0.08570 0.08242 0.000001000.00000 93 D19 -0.03205 0.07399 0.000001000.00000 94 D20 -0.00182 -0.03111 0.000001000.00000 95 D21 -0.05573 0.05002 0.000001000.00000 96 D22 -0.00208 0.04160 0.000001000.00000 97 D23 0.02815 -0.06351 0.000001000.00000 98 D24 -0.07700 -0.01950 0.000001000.00000 99 D25 -0.02336 -0.02793 0.000001000.00000 100 D26 0.00687 -0.13303 0.000001000.00000 101 D27 0.04203 -0.05323 0.000001000.00000 102 D28 -0.25368 0.00190 0.000001000.00000 103 D29 0.02703 -0.06291 0.000001000.00000 104 D30 -0.26868 -0.00778 0.000001000.00000 105 D31 0.05275 -0.01636 0.000001000.00000 106 D32 -0.24296 0.03877 0.000001000.00000 107 D33 0.05173 -0.05199 0.000001000.00000 108 D34 -0.00175 -0.04163 0.000001000.00000 109 D35 -0.02970 0.06324 0.000001000.00000 110 D36 0.08298 -0.08125 0.000001000.00000 111 D37 0.02949 -0.07089 0.000001000.00000 112 D38 0.00155 0.03398 0.000001000.00000 113 D39 0.07439 0.01940 0.000001000.00000 114 D40 0.02091 0.02977 0.000001000.00000 115 D41 -0.00704 0.13463 0.000001000.00000 116 D42 -0.06012 0.09690 0.000001000.00000 117 D43 0.18588 0.03547 0.000001000.00000 118 D44 0.00135 0.03934 0.000001000.00000 119 D45 -0.09942 -0.11982 0.000001000.00000 120 D46 -0.01485 0.05936 0.000001000.00000 121 D47 -0.11562 -0.09980 0.000001000.00000 122 D48 -0.00849 0.00396 0.000001000.00000 123 D49 -0.10926 -0.15520 0.000001000.00000 124 D50 -0.00393 0.01946 0.000001000.00000 125 D51 0.01713 -0.03228 0.000001000.00000 126 D52 -0.00638 -0.04275 0.000001000.00000 127 D53 -0.01047 0.05830 0.000001000.00000 128 D54 0.01059 0.00656 0.000001000.00000 129 D55 -0.01292 -0.00391 0.000001000.00000 130 D56 0.01058 0.02540 0.000001000.00000 131 D57 0.03164 -0.02634 0.000001000.00000 132 D58 0.00813 -0.03680 0.000001000.00000 133 D59 -0.01132 -0.04142 0.000001000.00000 134 D60 0.09421 0.12659 0.000001000.00000 135 D61 0.00895 -0.07849 0.000001000.00000 136 D62 0.11447 0.08952 0.000001000.00000 137 D63 -0.00476 -0.02409 0.000001000.00000 138 D64 0.10076 0.14392 0.000001000.00000 139 D65 0.01005 0.03453 0.000001000.00000 140 D66 -0.01269 0.02652 0.000001000.00000 141 D67 0.00766 -0.02547 0.000001000.00000 142 D68 0.02048 0.01482 0.000001000.00000 143 D69 -0.00227 0.00681 0.000001000.00000 144 D70 0.01808 -0.04518 0.000001000.00000 145 D71 -0.00774 0.04664 0.000001000.00000 146 D72 -0.03048 0.03863 0.000001000.00000 147 D73 -0.01013 -0.01336 0.000001000.00000 148 D74 0.00559 0.00919 0.000001000.00000 149 D75 0.11621 0.19848 0.000001000.00000 150 D76 -0.11030 -0.19031 0.000001000.00000 151 D77 0.00033 -0.00103 0.000001000.00000 152 D78 -0.00093 -0.00193 0.000001000.00000 153 D79 0.00178 0.04309 0.000001000.00000 154 D80 0.01004 0.01101 0.000001000.00000 155 D81 -0.01323 -0.01543 0.000001000.00000 156 D82 -0.01052 0.02959 0.000001000.00000 157 D83 -0.00226 -0.00249 0.000001000.00000 158 D84 -0.00531 -0.04766 0.000001000.00000 159 D85 -0.00261 -0.00265 0.000001000.00000 160 D86 0.00565 -0.03472 0.000001000.00000 RFO step: Lambda0=1.347224369D-01 Lambda=-1.94854804D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.03795080 RMS(Int)= 0.00111878 Iteration 2 RMS(Cart)= 0.00100520 RMS(Int)= 0.00051051 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00051051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86398 -0.00697 0.00000 -0.01320 -0.01317 2.85081 R2 2.44383 0.12297 0.00000 0.07409 0.07379 2.51762 R3 2.24431 0.03814 0.00000 0.01617 0.01617 2.26047 R4 2.93602 0.05780 0.00000 0.07102 0.07142 3.00743 R5 2.03787 -0.00624 0.00000 -0.00477 -0.00477 2.03311 R6 3.66273 -0.05595 0.00000 0.10731 0.10729 3.77001 R7 2.86432 -0.00693 0.00000 -0.01340 -0.01333 2.85098 R8 2.03789 -0.00639 0.00000 -0.00482 -0.00482 2.03307 R9 3.63039 -0.05464 0.00000 0.10057 0.10061 3.73101 R10 2.44427 0.12339 0.00000 0.07443 0.07419 2.51846 R11 2.24437 0.03797 0.00000 0.01607 0.01607 2.26045 R12 2.83722 -0.02303 0.00000 -0.03171 -0.03154 2.80568 R13 2.04614 0.00534 0.00000 0.00438 0.00438 2.05052 R14 2.91947 -0.01238 0.00000 -0.00992 -0.01002 2.90946 R15 2.83782 -0.02277 0.00000 -0.03157 -0.03137 2.80645 R16 2.04565 0.00515 0.00000 0.00432 0.00432 2.04997 R17 2.91982 -0.01239 0.00000 -0.00936 -0.00946 2.91036 R18 3.13342 -0.14341 0.00000 -0.00523 -0.00462 3.12880 R19 2.02100 -0.00276 0.00000 -0.00177 -0.00177 2.01923 R20 2.02093 -0.00280 0.00000 -0.00181 -0.00181 2.01912 R21 2.04378 -0.00366 0.00000 -0.00247 -0.00247 2.04131 R22 2.04276 0.00005 0.00000 0.00044 0.00044 2.04320 R23 3.80984 -0.10529 0.00000 0.07726 0.07660 3.88644 R24 2.04283 0.00014 0.00000 0.00053 0.00053 2.04336 R25 2.04387 -0.00366 0.00000 -0.00247 -0.00247 2.04140 A1 2.01435 -0.06424 0.00000 -0.06399 -0.06384 1.95051 A2 2.27326 -0.01360 0.00000 -0.02421 -0.02427 2.24899 A3 1.96775 0.08216 0.00000 0.08643 0.08634 2.05410 A4 1.68956 0.03854 0.00000 0.02075 0.02065 1.71021 A5 2.44364 -0.03936 0.00000 0.02586 0.02594 2.46958 A6 1.76178 0.00298 0.00000 -0.03026 -0.03023 1.73156 A7 1.83226 -0.00130 0.00000 -0.03014 -0.03034 1.80192 A8 1.84299 -0.01248 0.00000 -0.01695 -0.01666 1.82633 A9 1.82894 0.01372 0.00000 0.01884 0.01870 1.84763 A10 1.68930 0.03795 0.00000 0.02155 0.02146 1.71076 A11 1.83111 -0.00154 0.00000 -0.02928 -0.02950 1.80161 A12 1.81560 -0.00954 0.00000 -0.01745 -0.01717 1.79843 A13 2.44362 -0.03921 0.00000 0.02548 0.02548 2.46910 A14 1.76863 0.00414 0.00000 -0.02800 -0.02786 1.74076 A15 1.83783 0.01267 0.00000 0.01527 0.01508 1.85291 A16 2.01453 -0.06378 0.00000 -0.06391 -0.06377 1.95076 A17 2.27281 -0.01398 0.00000 -0.02414 -0.02420 2.24860 A18 1.96772 0.08201 0.00000 0.08674 0.08667 2.05439 A19 1.66420 0.05563 0.00000 0.04763 0.04655 1.71075 A20 1.81759 -0.00075 0.00000 -0.00016 -0.00049 1.81710 A21 1.80883 -0.01146 0.00000 0.00963 0.00964 1.81847 A22 1.74768 0.03023 0.00000 0.00422 0.00410 1.75178 A23 1.82639 0.02497 0.00000 0.01761 0.01756 1.84396 A24 2.40528 -0.04545 0.00000 0.01315 0.01349 2.41877 A25 1.78757 0.00599 0.00000 -0.04269 -0.04283 1.74474 A26 1.80503 -0.00056 0.00000 -0.00477 -0.00503 1.80000 A27 1.83822 -0.01349 0.00000 0.01785 0.01789 1.85611 A28 1.73975 0.03018 0.00000 0.00244 0.00236 1.74211 A29 1.82726 0.02551 0.00000 0.01752 0.01747 1.84473 A30 2.40599 -0.04599 0.00000 0.01549 0.01589 2.42188 A31 1.78848 0.00612 0.00000 -0.04335 -0.04346 1.74502 A32 1.86951 0.02038 0.00000 0.00553 0.00512 1.87462 A33 2.10397 -0.00132 0.00000 -0.01291 -0.01589 2.08809 A34 2.29827 -0.01827 0.00000 -0.00972 -0.01271 2.28556 A35 1.86843 0.01971 0.00000 0.00435 0.00414 1.87257 A36 2.10460 -0.00102 0.00000 -0.01178 -0.01451 2.09009 A37 2.29910 -0.01794 0.00000 -0.00848 -0.01125 2.28785 A38 1.91477 -0.00197 0.00000 0.00411 0.00416 1.91893 A39 1.90078 0.00260 0.00000 -0.01347 -0.01351 1.88728 A40 1.74097 0.01070 0.00000 -0.01287 -0.01300 1.72797 A41 1.89047 0.00654 0.00000 -0.01247 -0.01259 1.87788 A42 2.06463 -0.00732 0.00000 0.03159 0.03141 2.09605 A43 1.94320 -0.00973 0.00000 0.00032 0.00030 1.94349 A44 1.74162 0.01063 0.00000 -0.01180 -0.01192 1.72970 A45 1.90133 0.00283 0.00000 -0.01348 -0.01350 1.88783 A46 1.91377 -0.00219 0.00000 0.00347 0.00351 1.91728 A47 1.94304 -0.00988 0.00000 0.00118 0.00118 1.94422 A48 2.06475 -0.00708 0.00000 0.03034 0.03016 2.09491 A49 1.89038 0.00653 0.00000 -0.01241 -0.01255 1.87783 D1 0.49353 -0.01787 0.00000 0.01071 0.01040 0.50393 D2 -1.65646 -0.03713 0.00000 0.01021 0.00969 -1.64677 D3 2.36780 -0.02099 0.00000 -0.00747 -0.00790 2.35990 D4 -2.92093 0.01400 0.00000 0.01422 0.01435 -2.90657 D5 1.21227 -0.00526 0.00000 0.01372 0.01365 1.22591 D6 -1.04666 0.01088 0.00000 -0.00396 -0.00394 -1.05060 D7 -0.77238 0.00778 0.00000 -0.04009 -0.04080 -0.81318 D8 2.59413 -0.00776 0.00000 -0.02998 -0.02990 2.56423 D9 -0.00070 -0.00046 0.00000 -0.00166 -0.00173 -0.00243 D10 -2.55091 0.02272 0.00000 -0.02851 -0.02818 -2.57910 D11 1.80603 0.01297 0.00000 -0.02800 -0.02816 1.77788 D12 2.55041 -0.02324 0.00000 0.02463 0.02423 2.57464 D13 0.00020 -0.00005 0.00000 -0.00222 -0.00223 -0.00202 D14 -1.92604 -0.00980 0.00000 -0.00171 -0.00220 -1.92824 D15 -1.80541 -0.01340 0.00000 0.02694 0.02704 -1.77838 D16 1.92756 0.00978 0.00000 0.00008 0.00058 1.92814 D17 0.00132 0.00003 0.00000 0.00059 0.00060 0.00192 D18 -0.57218 -0.05678 0.00000 -0.00701 -0.00720 -0.57939 D19 1.34104 -0.03380 0.00000 0.01665 0.01641 1.35745 D20 -3.09391 -0.02064 0.00000 -0.02427 -0.02476 -3.11867 D21 1.17885 -0.01778 0.00000 0.00130 0.00155 1.18040 D22 3.09207 0.00520 0.00000 0.02495 0.02517 3.11724 D23 -1.34287 0.01836 0.00000 -0.01596 -0.01601 -1.35888 D24 3.10857 -0.01860 0.00000 -0.03117 -0.03127 3.07730 D25 -1.26139 0.00438 0.00000 -0.00752 -0.00765 -1.26904 D26 0.58685 0.01754 0.00000 -0.04843 -0.04883 0.53802 D27 -0.49199 0.01868 0.00000 -0.00725 -0.00703 -0.49902 D28 2.92392 -0.01279 0.00000 -0.01308 -0.01321 2.91071 D29 1.65550 0.03683 0.00000 -0.00446 -0.00400 1.65150 D30 -1.21177 0.00536 0.00000 -0.01028 -0.01018 -1.22195 D31 -2.33909 0.01862 0.00000 0.01066 0.01099 -2.32810 D32 1.07682 -0.01284 0.00000 0.00483 0.00481 1.08164 D33 -1.18814 0.01759 0.00000 -0.00261 -0.00284 -1.19098 D34 -3.09462 -0.00528 0.00000 -0.02508 -0.02526 -3.11988 D35 1.34625 -0.01784 0.00000 0.01644 0.01649 1.36274 D36 0.55791 0.05666 0.00000 0.00782 0.00803 0.56594 D37 -1.34857 0.03379 0.00000 -0.01466 -0.01439 -1.36296 D38 3.09230 0.02123 0.00000 0.02687 0.02736 3.11966 D39 -3.10946 0.01830 0.00000 0.03067 0.03077 -3.07869 D40 1.26725 -0.00457 0.00000 0.00820 0.00834 1.27559 D41 -0.57507 -0.01713 0.00000 0.04973 0.05010 -0.52497 D42 0.77179 -0.00789 0.00000 0.03850 0.03924 0.81103 D43 -2.59600 0.00721 0.00000 0.03020 0.03017 -2.56583 D44 1.22482 0.00429 0.00000 0.01598 0.01592 1.24074 D45 -2.05813 0.00757 0.00000 -0.08553 -0.08533 -2.14345 D46 3.11835 0.00032 0.00000 0.03265 0.03263 -3.13221 D47 -0.16460 0.00360 0.00000 -0.06886 -0.06863 -0.23323 D48 -0.92615 -0.00267 0.00000 -0.00488 -0.00505 -0.93121 D49 2.07409 0.00062 0.00000 -0.10638 -0.10631 1.96778 D50 0.89282 -0.00461 0.00000 0.01013 0.01014 0.90295 D51 2.95919 0.00371 0.00000 -0.01055 -0.01056 2.94862 D52 -1.28745 -0.00120 0.00000 -0.02116 -0.02090 -1.30835 D53 3.06619 -0.00612 0.00000 0.02884 0.02895 3.09513 D54 -1.15063 0.00220 0.00000 0.00816 0.00824 -1.14238 D55 0.88592 -0.00270 0.00000 -0.00245 -0.00209 0.88383 D56 -0.96661 -0.00258 0.00000 0.00954 0.00955 -0.95705 D57 1.09976 0.00574 0.00000 -0.01115 -0.01115 1.08861 D58 3.13631 0.00083 0.00000 -0.02175 -0.02148 3.11483 D59 -1.20009 -0.00563 0.00000 -0.02063 -0.02054 -1.22063 D60 2.08531 -0.00903 0.00000 0.08672 0.08656 2.17187 D61 -3.12145 0.00037 0.00000 -0.04450 -0.04443 3.11730 D62 0.16395 -0.00303 0.00000 0.06285 0.06266 0.22661 D63 0.91903 0.00308 0.00000 -0.00838 -0.00822 0.91081 D64 -2.07876 -0.00032 0.00000 0.09896 0.09887 -1.97988 D65 1.25862 0.00260 0.00000 0.01893 0.01864 1.27726 D66 -2.98769 -0.00242 0.00000 0.00977 0.00974 -2.97795 D67 -0.92168 0.00589 0.00000 -0.01121 -0.01124 -0.93293 D68 -0.88184 0.00253 0.00000 0.00968 0.00932 -0.87252 D69 1.15504 -0.00248 0.00000 0.00052 0.00042 1.15546 D70 -3.06214 0.00582 0.00000 -0.02046 -0.02057 -3.08271 D71 -3.13619 -0.00137 0.00000 0.02753 0.02729 -3.10889 D72 -1.09931 -0.00638 0.00000 0.01837 0.01839 -1.08091 D73 0.96670 0.00192 0.00000 -0.00261 -0.00259 0.96411 D74 0.00293 -0.00022 0.00000 0.00584 0.00586 0.00879 D75 -2.97543 -0.00655 0.00000 0.12323 0.12298 -2.85245 D76 2.97851 0.00631 0.00000 -0.11820 -0.11789 2.86062 D77 0.00015 -0.00002 0.00000 -0.00081 -0.00077 -0.00062 D78 -0.00040 0.00017 0.00000 -0.00105 -0.00105 -0.00145 D79 -2.00564 -0.00480 0.00000 0.01985 0.01982 -1.98582 D80 2.07159 0.00151 0.00000 0.00980 0.00970 2.08130 D81 -2.07311 -0.00138 0.00000 -0.01254 -0.01245 -2.08555 D82 2.20484 -0.00635 0.00000 0.00835 0.00842 2.21326 D83 -0.00112 -0.00004 0.00000 -0.00169 -0.00170 -0.00281 D84 2.00395 0.00497 0.00000 -0.02279 -0.02276 1.98119 D85 -0.00129 0.00000 0.00000 -0.00190 -0.00189 -0.00319 D86 -2.20725 0.00632 0.00000 -0.01194 -0.01201 -2.21926 Item Value Threshold Converged? Maximum Force 0.143407 0.000450 NO RMS Force 0.029284 0.000300 NO Maximum Displacement 0.156888 0.001800 NO RMS Displacement 0.037942 0.001200 NO Predicted change in Energy=-1.885667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347720 1.005928 0.091096 2 6 0 0.178482 0.795201 -0.838581 3 6 0 0.177540 -0.796260 -0.835527 4 6 0 1.348764 -1.005645 0.092100 5 8 0 2.219622 0.000852 0.023637 6 1 0 -0.164946 1.039960 -1.828356 7 1 0 -0.168201 -1.044079 -1.823713 8 8 0 1.696365 2.008155 0.643238 9 8 0 1.699005 -2.007608 0.643680 10 6 0 -1.304080 -1.238588 0.392179 11 6 0 -1.305434 1.302711 0.394494 12 6 0 -0.808634 0.857730 1.721419 13 6 0 -0.815240 -0.797948 1.723050 14 1 0 -1.306949 -2.323154 0.425757 15 1 0 -1.313481 2.386808 0.432607 16 1 0 -0.749584 1.558651 2.525773 17 1 0 -0.761406 -1.499543 2.527105 18 6 0 -2.511404 -0.997431 -0.532286 19 1 0 -2.380789 -1.538886 -1.457831 20 1 0 -3.392467 -1.391254 -0.044787 21 6 0 -2.511451 1.059186 -0.531851 22 1 0 -3.393899 1.453532 -0.047096 23 1 0 -2.378165 1.599994 -1.457447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508583 0.000000 3 C 2.340050 1.591465 0.000000 4 C 2.011574 2.340679 1.508675 0.000000 5 O 1.332269 2.353861 2.354496 1.332710 0.000000 6 H 2.444097 1.075874 2.115351 3.188099 3.193084 7 H 3.188579 2.115094 1.075854 2.443972 3.194726 8 O 1.196192 2.443566 3.515441 3.083435 2.164941 9 O 3.083854 3.516366 2.443415 1.196177 2.165504 10 C 3.487197 2.801617 1.974364 2.679905 3.753466 11 C 2.686886 1.995006 2.849183 3.530541 3.776029 12 C 2.707356 2.744432 3.200968 3.283476 3.575896 13 C 3.255094 3.176092 2.744436 2.717729 3.568819 14 H 4.271071 3.678205 2.475065 2.983281 4.242570 15 H 3.017524 2.524893 3.736741 4.325764 4.282856 16 H 3.260650 3.572540 4.207553 4.111136 4.183731 17 H 4.081659 4.180560 3.561393 3.259755 4.171938 18 C 4.392594 3.246972 2.713455 3.910348 4.867054 19 H 4.772529 3.518707 2.735653 4.073843 5.072408 20 H 5.313597 4.261733 3.704623 4.758855 5.782575 21 C 3.909488 2.720204 3.281093 4.422002 4.879722 22 H 4.764703 3.717762 4.293991 5.344135 5.798870 23 H 4.078372 2.750842 3.558152 4.804212 5.088271 6 7 8 9 10 6 H 0.000000 7 H 2.084046 0.000000 8 O 3.242014 4.344949 0.000000 9 O 4.344301 3.240814 4.015765 0.000000 10 C 3.379376 2.497645 4.427984 3.110171 0.000000 11 C 2.512134 3.423618 3.093594 4.477384 2.541300 12 C 3.612263 4.073695 2.959894 3.957264 2.531185 13 C 4.051330 3.613692 3.917699 2.991613 1.484704 14 H 4.206630 2.827171 5.275171 3.030316 1.085089 15 H 2.871426 4.263054 3.040875 5.332028 3.625633 16 H 4.423718 5.101983 3.119080 4.717633 3.561493 17 H 5.076897 4.414630 4.679054 3.139911 2.218220 18 C 3.366990 2.675922 5.302898 4.486747 1.539618 19 H 3.420190 2.296573 5.798205 4.613109 2.161485 20 H 4.416878 3.698783 6.158374 5.174647 2.139067 21 C 2.680929 3.403446 4.470693 5.339948 2.755239 22 H 3.710804 4.449669 5.166716 6.196316 3.436250 23 H 2.312910 3.465431 4.602312 5.835482 3.554198 11 12 13 14 15 11 C 0.000000 12 C 1.485109 0.000000 13 C 2.533401 1.655692 0.000000 14 H 3.626000 3.470602 2.061796 0.000000 15 H 1.084797 2.062519 3.472198 4.709971 0.000000 16 H 2.217391 1.068532 2.490427 4.448497 2.320596 17 H 3.563232 2.491605 1.068475 2.321985 4.449206 18 C 2.757524 3.379384 2.829012 2.031280 3.717407 19 H 3.558395 4.280546 3.621870 2.305670 4.485976 20 H 3.436003 3.854038 3.181094 2.332217 4.338645 21 C 1.540096 2.831501 3.377967 3.715920 2.031722 22 H 2.139961 3.188452 3.853837 4.340773 2.330077 23 H 2.160744 3.622095 4.278834 4.481635 2.307582 16 17 18 19 20 16 H 0.000000 17 H 3.058217 0.000000 18 C 4.357670 3.560124 0.000000 19 H 5.303269 4.301589 1.080216 0.000000 20 H 4.721710 3.680874 1.081215 1.744128 0.000000 21 C 3.564085 4.355108 2.056617 2.761248 2.649165 22 H 3.690949 4.719871 2.649797 3.459932 2.844787 23 H 4.303490 5.300726 2.760487 3.138881 3.460055 21 22 23 21 C 0.000000 22 H 1.081301 0.000000 23 H 1.080262 1.744206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.399783 1.018381 -0.251484 2 6 0 0.158564 0.776349 -1.074052 3 6 0 0.190327 -0.814731 -1.059414 4 6 0 1.441909 -0.992692 -0.236022 5 8 0 2.282800 0.030087 -0.387485 6 1 0 -0.274671 1.005403 -2.031834 7 1 0 -0.235034 -1.078171 -2.011848 8 8 0 1.774688 2.032193 0.260869 9 8 0 1.859203 -1.982575 0.290131 10 6 0 -1.169423 -1.275074 0.296047 11 6 0 -1.222365 1.265625 0.280087 12 6 0 -0.602930 0.842442 1.561791 13 6 0 -0.575622 -0.812964 1.575970 14 1 0 -1.147251 -2.359141 0.337592 15 1 0 -1.249156 2.349652 0.310913 16 1 0 -0.488355 1.551586 2.352833 17 1 0 -0.437683 -1.506112 2.377316 18 6 0 -2.457331 -1.066030 -0.521276 19 1 0 -2.396806 -1.613104 -1.450746 20 1 0 -3.284382 -1.472715 0.044073 21 6 0 -2.499257 0.990109 -0.535717 22 1 0 -3.343990 1.371357 0.021317 23 1 0 -2.458134 1.525097 -1.473300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590106 0.8567523 0.6823068 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1727146976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.39D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000058 0.007444 -0.001603 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.320339728 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0039 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 0.034035194 0.156201001 -0.057771253 2 6 -0.071609308 -0.069444349 0.074014141 3 6 -0.074592568 0.076132766 0.076331554 4 6 0.033426254 -0.155757668 -0.056568151 5 8 -0.000203962 -0.000459420 0.015263154 6 1 0.024311526 0.036161947 0.005905755 7 1 0.023766376 -0.036074576 0.006270857 8 8 -0.019280562 0.005138544 0.010201435 9 8 -0.019536689 -0.005110801 0.010061400 10 6 0.063285070 -0.050611356 -0.041438416 11 6 0.062935680 0.043125286 -0.040425019 12 6 -0.056935880 -0.183476178 -0.024805881 13 6 -0.052949733 0.183854031 -0.025797108 14 1 0.014484368 -0.004671804 -0.002363296 15 1 0.016769913 0.004656297 -0.004139925 16 1 0.015932681 -0.006139286 0.001931416 17 1 0.015888504 0.006142095 0.002001257 18 6 -0.001495515 0.098157379 0.029664700 19 1 0.003370909 0.013232585 -0.004090457 20 1 -0.006601837 0.013352702 0.000015577 21 6 -0.001791601 -0.097955681 0.029781511 22 1 -0.006693547 -0.013298735 -0.000044176 23 1 0.003484728 -0.013154778 -0.003999072 ------------------------------------------------------------------- Cartesian Forces: Max 0.183854031 RMS 0.054996572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144729633 RMS 0.022642170 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 --- -0.00252 0.00329 0.00367 0.00429 0.00740 Eigenvalues --- 0.01111 0.01290 0.01610 0.02266 0.02698 Eigenvalues --- 0.02936 0.02943 0.03123 0.03616 0.03755 Eigenvalues --- 0.04651 0.04955 0.05037 0.05354 0.05548 Eigenvalues --- 0.06121 0.06232 0.06443 0.06490 0.06877 Eigenvalues --- 0.07024 0.07849 0.09103 0.10245 0.10350 Eigenvalues --- 0.11155 0.12664 0.14231 0.15156 0.15383 Eigenvalues --- 0.15524 0.16329 0.19256 0.20447 0.22608 Eigenvalues --- 0.24081 0.24741 0.26012 0.27429 0.27689 Eigenvalues --- 0.28298 0.30387 0.30707 0.35508 0.35510 Eigenvalues --- 0.35778 0.35782 0.35802 0.35806 0.36023 Eigenvalues --- 0.36025 0.37083 0.37107 0.37442 0.55055 Eigenvalues --- 0.65903 1.10359 1.145941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D45 D75 D47 R18 D60 1 0.29683 -0.27886 0.27720 0.27630 -0.26995 D76 D62 D49 R23 D64 1 0.25747 -0.25724 0.25662 0.23224 -0.23054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02192 0.00480 -0.11595 -0.00252 2 R2 0.17923 0.01225 -0.06555 0.00329 3 R3 0.01677 0.01364 -0.00576 0.00367 4 R4 0.13357 0.03082 0.01096 0.00429 5 R5 -0.01445 -0.00109 -0.00365 0.00740 6 R6 0.04429 0.19041 -0.00333 0.01111 7 R7 -0.02173 0.00444 -0.00923 0.01290 8 R8 -0.01451 -0.00118 -0.11746 0.01610 9 R9 0.03632 0.18159 -0.03176 0.02266 10 R10 0.18026 0.01252 -0.00109 0.02698 11 R11 0.01674 0.01364 -0.00654 0.02936 12 R12 -0.07107 -0.02417 0.00745 0.02943 13 R13 0.01307 0.00190 0.02565 0.03123 14 R14 -0.03110 0.00442 0.00325 0.03616 15 R15 -0.06964 -0.02606 0.00020 0.03755 16 R16 0.01235 0.00220 -0.00118 0.04651 17 R17 -0.02979 0.00325 -0.10436 0.04955 18 R18 -0.34319 0.27630 -0.00057 0.05037 19 R19 -0.00600 0.00074 -0.01181 0.05354 20 R20 -0.00614 0.00072 -0.00445 0.05548 21 R21 -0.00939 -0.00048 0.01900 0.06121 22 R22 -0.00094 0.00015 0.00150 0.06232 23 R23 -0.10373 0.23224 0.02558 0.06443 24 R24 -0.00072 0.00014 -0.00219 0.06490 25 R25 -0.00928 -0.00040 -0.00285 0.06877 26 A1 -0.09200 0.00704 -0.00091 0.07024 27 A2 -0.00618 -0.01426 -0.00508 0.07849 28 A3 0.14438 0.00070 -0.00716 0.09103 29 A4 0.05274 -0.00148 0.00317 0.10245 30 A5 -0.00849 0.08622 -0.00877 0.10350 31 A6 -0.01443 -0.06955 0.00311 0.11155 32 A7 -0.04391 -0.00462 0.00004 0.12664 33 A8 -0.03816 -0.00677 0.00704 0.14231 34 A9 0.03647 -0.01938 0.03683 0.15156 35 A10 0.05373 -0.00093 0.01074 0.15383 36 A11 -0.04421 -0.00529 -0.03103 0.15524 37 A12 -0.03322 -0.01717 0.09000 0.16329 38 A13 -0.00935 0.08619 -0.00015 0.19256 39 A14 -0.00878 -0.06731 -0.06522 0.20447 40 A15 0.02870 -0.01727 -0.01371 0.22608 41 A16 -0.09179 0.00715 0.00003 0.24081 42 A17 -0.00663 -0.01354 -0.01575 0.24741 43 A18 0.14464 0.00061 0.00029 0.26012 44 A19 0.09490 0.00400 -0.00532 0.27429 45 A20 0.00275 -0.03115 0.00047 0.27689 46 A21 -0.00670 0.00220 0.00057 0.28298 47 A22 0.05662 -0.01916 -0.02415 0.30387 48 A23 0.07011 -0.02742 -0.03777 0.30707 49 A24 -0.07429 0.11458 -0.00309 0.35508 50 A25 -0.03863 -0.05800 -0.00012 0.35510 51 A26 -0.00484 -0.03110 -0.00670 0.35778 52 A27 0.00059 0.00864 -0.00010 0.35782 53 A28 0.05206 -0.01355 0.00015 0.35802 54 A29 0.07135 -0.02764 0.00367 0.35806 55 A30 -0.07049 0.11134 0.00231 0.36023 56 A31 -0.03822 -0.05931 0.00846 0.36025 57 A32 0.05314 -0.04381 0.00589 0.37083 58 A33 -0.04278 0.03471 -0.00003 0.37107 59 A34 -0.06748 0.07308 0.02494 0.37442 60 A35 0.05068 -0.04148 -0.00025 0.55055 61 A36 -0.03916 0.03473 0.13033 0.65903 62 A37 -0.06386 0.07228 0.00022 1.10359 63 A38 0.00739 -0.00553 0.03304 1.14594 64 A39 -0.01890 -0.00223 0.000001000.00000 65 A40 -0.00015 -0.03412 0.000001000.00000 66 A41 -0.00472 -0.00815 0.000001000.00000 67 A42 0.03149 0.02564 0.000001000.00000 68 A43 -0.01909 0.02013 0.000001000.00000 69 A44 0.00236 -0.03569 0.000001000.00000 70 A45 -0.01846 -0.00420 0.000001000.00000 71 A46 0.00539 -0.00328 0.000001000.00000 72 A47 -0.01801 0.01826 0.000001000.00000 73 A48 0.02979 0.02780 0.000001000.00000 74 A49 -0.00477 -0.00761 0.000001000.00000 75 D1 -0.03132 -0.00784 0.000001000.00000 76 D2 -0.02412 -0.08221 0.000001000.00000 77 D3 -0.06240 -0.02861 0.000001000.00000 78 D4 0.19447 -0.03620 0.000001000.00000 79 D5 0.20167 -0.11058 0.000001000.00000 80 D6 0.16339 -0.05697 0.000001000.00000 81 D7 0.01520 0.01404 0.000001000.00000 82 D8 -0.16228 0.04162 0.000001000.00000 83 D9 -0.00346 -0.00106 0.000001000.00000 84 D10 0.00033 -0.10114 0.000001000.00000 85 D11 -0.00471 -0.07494 0.000001000.00000 86 D12 -0.00666 0.09911 0.000001000.00000 87 D13 -0.00287 -0.00097 0.000001000.00000 88 D14 -0.00791 0.02523 0.000001000.00000 89 D15 0.00366 0.07390 0.000001000.00000 90 D16 0.00744 -0.02618 0.000001000.00000 91 D17 0.00241 0.00002 0.000001000.00000 92 D18 -0.08876 0.08583 0.000001000.00000 93 D19 -0.01178 0.04592 0.000001000.00000 94 D20 -0.03470 -0.02012 0.000001000.00000 95 D21 -0.04557 0.06217 0.000001000.00000 96 D22 0.03140 0.02225 0.000001000.00000 97 D23 0.00848 -0.04379 0.000001000.00000 98 D24 -0.09531 0.04723 0.000001000.00000 99 D25 -0.01833 0.00731 0.000001000.00000 100 D26 -0.04126 -0.05873 0.000001000.00000 101 D27 0.03762 0.00996 0.000001000.00000 102 D28 -0.18878 0.03513 0.000001000.00000 103 D29 0.03058 0.08388 0.000001000.00000 104 D30 -0.19582 0.10905 0.000001000.00000 105 D31 0.06206 0.04075 0.000001000.00000 106 D32 -0.16434 0.06592 0.000001000.00000 107 D33 0.04117 -0.06231 0.000001000.00000 108 D34 -0.03406 -0.02179 0.000001000.00000 109 D35 -0.00856 0.04498 0.000001000.00000 110 D36 0.08796 -0.08508 0.000001000.00000 111 D37 0.01273 -0.04456 0.000001000.00000 112 D38 0.03823 0.02221 0.000001000.00000 113 D39 0.09251 -0.04412 0.000001000.00000 114 D40 0.01727 -0.00360 0.000001000.00000 115 D41 0.04278 0.06317 0.000001000.00000 116 D42 -0.01806 -0.01499 0.000001000.00000 117 D43 0.15997 -0.03965 0.000001000.00000 118 D44 0.01384 0.04889 0.000001000.00000 119 D45 -0.18476 0.29683 0.000001000.00000 120 D46 0.03316 0.02927 0.000001000.00000 121 D47 -0.16544 0.27720 0.000001000.00000 122 D48 -0.01526 0.00868 0.000001000.00000 123 D49 -0.21386 0.25662 0.000001000.00000 124 D50 0.01537 -0.02654 0.000001000.00000 125 D51 0.00291 -0.04067 0.000001000.00000 126 D52 -0.02461 -0.03428 0.000001000.00000 127 D53 0.02974 0.00594 0.000001000.00000 128 D54 0.01729 -0.00820 0.000001000.00000 129 D55 -0.01023 -0.00180 0.000001000.00000 130 D56 0.01829 -0.01017 0.000001000.00000 131 D57 0.00584 -0.02431 0.000001000.00000 132 D58 -0.02168 -0.01791 0.000001000.00000 133 D59 -0.02812 -0.03502 0.000001000.00000 134 D60 0.18160 -0.26995 0.000001000.00000 135 D61 -0.05263 -0.02230 0.000001000.00000 136 D62 0.15709 -0.25724 0.000001000.00000 137 D63 -0.01091 0.00439 0.000001000.00000 138 D64 0.19882 -0.23054 0.000001000.00000 139 D65 0.02550 0.01375 0.000001000.00000 140 D66 0.00035 0.01666 0.000001000.00000 141 D67 -0.01297 0.00330 0.000001000.00000 142 D68 0.02447 -0.01659 0.000001000.00000 143 D69 -0.00067 -0.01368 0.000001000.00000 144 D70 -0.01400 -0.02704 0.000001000.00000 145 D71 0.02958 0.00509 0.000001000.00000 146 D72 0.00444 0.00800 0.000001000.00000 147 D73 -0.00889 -0.00536 0.000001000.00000 148 D74 0.01168 -0.00281 0.000001000.00000 149 D75 0.23316 -0.27886 0.000001000.00000 150 D76 -0.22209 0.25747 0.000001000.00000 151 D77 -0.00060 -0.01858 0.000001000.00000 152 D78 -0.00224 0.00763 0.000001000.00000 153 D79 0.02367 0.02382 0.000001000.00000 154 D80 0.02150 -0.00925 0.000001000.00000 155 D81 -0.02747 0.02732 0.000001000.00000 156 D82 -0.00156 0.04351 0.000001000.00000 157 D83 -0.00374 0.01044 0.000001000.00000 158 D84 -0.03018 -0.00488 0.000001000.00000 159 D85 -0.00427 0.01130 0.000001000.00000 160 D86 -0.00644 -0.02176 0.000001000.00000 RFO step: Lambda0=1.146927366D-01 Lambda=-2.05538844D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.06432734 RMS(Int)= 0.04209990 Iteration 2 RMS(Cart)= 0.03202378 RMS(Int)= 0.00631077 Iteration 3 RMS(Cart)= 0.00234215 RMS(Int)= 0.00577386 Iteration 4 RMS(Cart)= 0.00000465 RMS(Int)= 0.00577385 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00577385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85081 -0.00292 0.00000 0.00518 0.00534 2.85615 R2 2.51762 0.06530 0.00000 0.06485 0.06425 2.58187 R3 2.26047 0.00339 0.00000 0.00409 0.00409 2.26456 R4 3.00743 0.02370 0.00000 0.04235 0.04110 3.04854 R5 2.03311 -0.00497 0.00000 -0.00741 -0.00741 2.02570 R6 3.77001 -0.05556 0.00000 -0.01579 -0.01650 3.75351 R7 2.85098 -0.00299 0.00000 0.00511 0.00521 2.85619 R8 2.03307 -0.00509 0.00000 -0.00761 -0.00761 2.02546 R9 3.73101 -0.05491 0.00000 -0.01918 -0.01932 3.71169 R10 2.51846 0.06563 0.00000 0.06526 0.06473 2.58319 R11 2.26045 0.00320 0.00000 0.00422 0.00422 2.26466 R12 2.80568 -0.02044 0.00000 -0.03873 -0.03637 2.76931 R13 2.05052 0.00456 0.00000 0.00684 0.00684 2.05737 R14 2.90946 -0.00855 0.00000 -0.01237 -0.01293 2.89652 R15 2.80645 -0.02036 0.00000 -0.03979 -0.03816 2.76829 R16 2.04997 0.00438 0.00000 0.00662 0.00662 2.05659 R17 2.91036 -0.00842 0.00000 -0.01313 -0.01398 2.89638 R18 3.12880 -0.14473 0.00000 -0.10630 -0.09955 3.02925 R19 2.01923 -0.00169 0.00000 -0.00263 -0.00263 2.01660 R20 2.01912 -0.00173 0.00000 -0.00269 -0.00269 2.01643 R21 2.04131 -0.00272 0.00000 -0.00543 -0.00543 2.03588 R22 2.04320 0.00052 0.00000 -0.00133 -0.00133 2.04187 R23 3.88644 -0.10472 0.00000 -0.07456 -0.07934 3.80710 R24 2.04336 0.00059 0.00000 -0.00127 -0.00127 2.04209 R25 2.04140 -0.00273 0.00000 -0.00530 -0.00530 2.03610 A1 1.95051 -0.03475 0.00000 -0.04042 -0.04175 1.90876 A2 2.24899 0.00371 0.00000 0.00651 0.00679 2.25578 A3 2.05410 0.03631 0.00000 0.04485 0.04502 2.09912 A4 1.71021 0.02402 0.00000 0.03869 0.03817 1.74838 A5 2.46958 -0.03487 0.00000 0.00717 0.00371 2.47329 A6 1.73156 0.01017 0.00000 -0.04073 -0.04050 1.69106 A7 1.80192 0.00547 0.00000 0.02970 0.02882 1.83074 A8 1.82633 -0.00842 0.00000 -0.02067 -0.02133 1.80500 A9 1.84763 0.00690 0.00000 -0.01949 -0.01945 1.82819 A10 1.71076 0.02360 0.00000 0.03878 0.03832 1.74908 A11 1.80161 0.00517 0.00000 0.02743 0.02640 1.82802 A12 1.79843 -0.00540 0.00000 -0.02538 -0.02582 1.77261 A13 2.46910 -0.03475 0.00000 0.00758 0.00438 2.47349 A14 1.74076 0.01075 0.00000 -0.03701 -0.03676 1.70400 A15 1.85291 0.00617 0.00000 -0.01814 -0.01796 1.83495 A16 1.95076 -0.03441 0.00000 -0.03982 -0.04129 1.90947 A17 2.24860 0.00327 0.00000 0.00680 0.00710 2.25570 A18 2.05439 0.03623 0.00000 0.04449 0.04465 2.09904 A19 1.71075 0.03541 0.00000 0.09947 0.09781 1.80856 A20 1.81710 0.00236 0.00000 -0.02027 -0.02103 1.79608 A21 1.81847 -0.00972 0.00000 -0.01359 -0.01340 1.80508 A22 1.75178 0.02427 0.00000 0.03583 0.03484 1.78662 A23 1.84396 0.01934 0.00000 0.01330 0.01159 1.85555 A24 2.41877 -0.04303 0.00000 0.00820 0.01173 2.43050 A25 1.74474 0.01042 0.00000 -0.02990 -0.03092 1.71381 A26 1.80000 0.00263 0.00000 -0.01844 -0.01926 1.78074 A27 1.85611 -0.01190 0.00000 -0.01524 -0.01487 1.84124 A28 1.74211 0.02409 0.00000 0.04384 0.04329 1.78539 A29 1.84473 0.01994 0.00000 0.01441 0.01285 1.85758 A30 2.42188 -0.04380 0.00000 0.00077 0.00380 2.42569 A31 1.74502 0.01061 0.00000 -0.03018 -0.03119 1.71384 A32 1.87462 0.01977 0.00000 -0.00165 -0.00328 1.87134 A33 2.08809 0.00060 0.00000 0.04816 0.01421 2.10230 A34 2.28556 -0.01752 0.00000 0.05261 0.01823 2.30379 A35 1.87257 0.01899 0.00000 0.00022 -0.00311 1.86946 A36 2.09009 0.00091 0.00000 0.04863 0.01178 2.10187 A37 2.28785 -0.01726 0.00000 0.05213 0.01484 2.30269 A38 1.91893 -0.00153 0.00000 -0.01076 -0.01095 1.90798 A39 1.88728 0.00368 0.00000 0.00710 0.00709 1.89436 A40 1.72797 0.00938 0.00000 -0.00893 -0.00883 1.71914 A41 1.87788 0.00733 0.00000 0.01313 0.01320 1.89108 A42 2.09605 -0.00891 0.00000 -0.00580 -0.00602 2.09003 A43 1.94349 -0.00882 0.00000 0.00412 0.00412 1.94761 A44 1.72970 0.00953 0.00000 -0.01021 -0.01046 1.71924 A45 1.88783 0.00370 0.00000 0.00466 0.00472 1.89255 A46 1.91728 -0.00168 0.00000 -0.00852 -0.00849 1.90879 A47 1.94422 -0.00904 0.00000 0.00031 0.00039 1.94461 A48 2.09491 -0.00872 0.00000 -0.00189 -0.00198 2.09293 A49 1.87783 0.00734 0.00000 0.01388 0.01386 1.89169 D1 0.50393 -0.01660 0.00000 -0.07282 -0.07150 0.43243 D2 -1.64677 -0.03067 0.00000 -0.19767 -0.19752 -1.84430 D3 2.35990 -0.01827 0.00000 -0.09390 -0.09450 2.26540 D4 -2.90657 0.01144 0.00000 -0.01840 -0.01725 -2.92383 D5 1.22591 -0.00262 0.00000 -0.14324 -0.14328 1.08263 D6 -1.05060 0.00978 0.00000 -0.03948 -0.04025 -1.09085 D7 -0.81318 0.01446 0.00000 0.08875 0.08973 -0.72345 D8 2.56423 -0.00613 0.00000 0.04569 0.04610 2.61033 D9 -0.00243 -0.00038 0.00000 -0.00238 -0.00251 -0.00494 D10 -2.57910 0.02267 0.00000 -0.05456 -0.05627 -2.63537 D11 1.77788 0.01610 0.00000 -0.03559 -0.03651 1.74137 D12 2.57464 -0.02313 0.00000 0.05069 0.05226 2.62690 D13 -0.00202 -0.00007 0.00000 -0.00150 -0.00150 -0.00352 D14 -1.92824 -0.00664 0.00000 0.01747 0.01826 -1.90997 D15 -1.77838 -0.01653 0.00000 0.03311 0.03371 -1.74467 D16 1.92814 0.00653 0.00000 -0.01907 -0.02005 1.90809 D17 0.00192 -0.00005 0.00000 -0.00010 -0.00029 0.00164 D18 -0.57939 -0.04624 0.00000 -0.00823 -0.00618 -0.58556 D19 1.35745 -0.02749 0.00000 -0.00530 -0.00480 1.35265 D20 -3.11867 -0.01081 0.00000 -0.02637 -0.02763 3.13689 D21 1.18040 -0.01967 0.00000 0.01607 0.01822 1.19861 D22 3.11724 -0.00092 0.00000 0.01900 0.01959 3.13682 D23 -1.35888 0.01576 0.00000 -0.00207 -0.00324 -1.36212 D24 3.07730 -0.01433 0.00000 0.03358 0.03482 3.11212 D25 -1.26904 0.00442 0.00000 0.03652 0.03619 -1.23285 D26 0.53802 0.02110 0.00000 0.01545 0.01336 0.55139 D27 -0.49902 0.01710 0.00000 0.07707 0.07574 -0.42329 D28 2.91071 -0.01023 0.00000 0.02023 0.01921 2.92991 D29 1.65150 0.03004 0.00000 0.19810 0.19781 1.84931 D30 -1.22195 0.00271 0.00000 0.14127 0.14128 -1.08067 D31 -2.32810 0.01556 0.00000 0.10201 0.10230 -2.22579 D32 1.08164 -0.01177 0.00000 0.04518 0.04577 1.12741 D33 -1.19098 0.01947 0.00000 -0.01626 -0.01863 -1.20961 D34 -3.11988 0.00099 0.00000 -0.01849 -0.01915 -3.13903 D35 1.36274 -0.01500 0.00000 0.00574 0.00687 1.36961 D36 0.56594 0.04594 0.00000 0.00898 0.00687 0.57282 D37 -1.36296 0.02746 0.00000 0.00675 0.00635 -1.35661 D38 3.11966 0.01148 0.00000 0.03098 0.03237 -3.13115 D39 -3.07869 0.01377 0.00000 -0.03048 -0.03202 -3.11071 D40 1.27559 -0.00470 0.00000 -0.03271 -0.03254 1.24305 D41 -0.52497 -0.02069 0.00000 -0.00847 -0.00652 -0.53149 D42 0.81103 -0.01448 0.00000 -0.09042 -0.09144 0.71959 D43 -2.56583 0.00544 0.00000 -0.04512 -0.04564 -2.61147 D44 1.24074 -0.00107 0.00000 0.03980 0.04136 1.28211 D45 -2.14345 0.00597 0.00000 0.41329 0.41243 -1.73103 D46 -3.13221 -0.00380 0.00000 0.02188 0.02263 -3.10958 D47 -0.23323 0.00324 0.00000 0.39537 0.39369 0.16047 D48 -0.93121 -0.00328 0.00000 -0.00434 -0.00431 -0.93552 D49 1.96778 0.00376 0.00000 0.36915 0.36675 2.33453 D50 0.90295 -0.00470 0.00000 -0.04493 -0.04599 0.85696 D51 2.94862 0.00537 0.00000 -0.03106 -0.03220 2.91643 D52 -1.30835 0.00102 0.00000 -0.02806 -0.02920 -1.33755 D53 3.09513 -0.00797 0.00000 -0.01893 -0.01775 3.07738 D54 -1.14238 0.00211 0.00000 -0.00505 -0.00395 -1.14634 D55 0.88383 -0.00224 0.00000 -0.00206 -0.00095 0.88288 D56 -0.95705 -0.00286 0.00000 -0.03200 -0.03192 -0.98897 D57 1.08861 0.00722 0.00000 -0.01812 -0.01812 1.07049 D58 3.11483 0.00286 0.00000 -0.01512 -0.01512 3.09970 D59 -1.22063 -0.00009 0.00000 -0.02800 -0.02921 -1.24983 D60 2.17187 -0.00744 0.00000 -0.38287 -0.38194 1.78993 D61 3.11730 0.00477 0.00000 -0.00919 -0.00979 3.10751 D62 0.22661 -0.00259 0.00000 -0.36406 -0.36252 -0.13591 D63 0.91081 0.00407 0.00000 0.02468 0.02487 0.93568 D64 -1.97988 -0.00329 0.00000 -0.33020 -0.32786 -2.30774 D65 1.27726 0.00054 0.00000 0.00690 0.00789 1.28515 D66 -2.97795 -0.00396 0.00000 0.00429 0.00524 -2.97270 D67 -0.93293 0.00603 0.00000 0.01889 0.01984 -0.91309 D68 -0.87252 0.00199 0.00000 -0.02551 -0.02643 -0.89895 D69 1.15546 -0.00251 0.00000 -0.02812 -0.02907 1.12639 D70 -3.08271 0.00748 0.00000 -0.01352 -0.01448 -3.09719 D71 -3.10889 -0.00343 0.00000 -0.00560 -0.00564 -3.11453 D72 -1.08091 -0.00793 0.00000 -0.00821 -0.00828 -1.08919 D73 0.96411 0.00207 0.00000 0.00639 0.00631 0.97042 D74 0.00879 -0.00039 0.00000 -0.00487 -0.00508 0.00371 D75 -2.85245 -0.01306 0.00000 -0.43434 -0.43447 2.99627 D76 2.86062 0.01280 0.00000 0.40251 0.40288 -3.01969 D77 -0.00062 0.00013 0.00000 -0.02696 -0.02652 -0.02713 D78 -0.00145 0.00000 0.00000 0.01128 0.01128 0.00983 D79 -1.98582 -0.00579 0.00000 0.01099 0.01102 -1.97480 D80 2.08130 0.00061 0.00000 -0.00812 -0.00813 2.07316 D81 -2.08555 -0.00062 0.00000 0.03455 0.03450 -2.05105 D82 2.21326 -0.00641 0.00000 0.03427 0.03425 2.24750 D83 -0.00281 0.00000 0.00000 0.01515 0.01510 0.01228 D84 1.98119 0.00577 0.00000 0.01627 0.01628 1.99747 D85 -0.00319 -0.00002 0.00000 0.01599 0.01602 0.01284 D86 -2.21926 0.00638 0.00000 -0.00313 -0.00313 -2.22238 Item Value Threshold Converged? Maximum Force 0.144730 0.000450 NO RMS Force 0.022642 0.000300 NO Maximum Displacement 0.606430 0.001800 NO RMS Displacement 0.091428 0.001200 NO Predicted change in Energy=-6.330726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294377 1.070014 0.166598 2 6 0 0.187504 0.801333 -0.826879 3 6 0 0.185495 -0.811874 -0.821904 4 6 0 1.296479 -1.078248 0.167635 5 8 0 2.139521 -0.002830 0.204301 6 1 0 -0.146887 1.074245 -1.808096 7 1 0 -0.153234 -1.087139 -1.800836 8 8 0 1.597643 2.097102 0.704349 9 8 0 1.602772 -2.104465 0.705450 10 6 0 -1.325430 -1.200019 0.371538 11 6 0 -1.326492 1.267875 0.371216 12 6 0 -0.825986 0.835336 1.678267 13 6 0 -0.828138 -0.767673 1.680484 14 1 0 -1.352844 -2.288041 0.398918 15 1 0 -1.352943 2.355564 0.396262 16 1 0 -0.455685 1.549830 2.379096 17 1 0 -0.440497 -1.480324 2.373635 18 6 0 -2.533574 -0.974018 -0.544272 19 1 0 -2.382910 -1.503641 -1.470265 20 1 0 -3.411540 -1.377434 -0.060600 21 6 0 -2.541688 1.040574 -0.534763 22 1 0 -3.417666 1.429307 -0.035459 23 1 0 -2.406910 1.582837 -1.456015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511408 0.000000 3 C 2.397552 1.613216 0.000000 4 C 2.148263 2.398272 1.511432 0.000000 5 O 1.366266 2.349549 2.350716 1.366964 0.000000 6 H 2.444724 1.071953 2.154181 3.258840 3.230711 7 H 3.258785 2.151980 1.071828 2.444713 3.233114 8 O 1.198355 2.451972 3.575717 3.234441 2.225622 9 O 3.234622 3.576964 2.451994 1.198408 2.226234 10 C 3.472526 2.780392 1.964142 2.632643 3.669757 11 C 2.636280 1.986273 2.834607 3.525013 3.695376 12 C 2.614603 2.702605 3.160261 3.232440 3.416040 13 C 3.189673 3.127328 2.700251 2.626626 3.401633 14 H 4.282322 3.663261 2.456820 2.921644 4.178120 15 H 2.951895 2.506928 3.726042 4.343129 4.218551 16 H 2.861483 3.354433 4.029288 3.855831 3.724994 17 H 3.792759 3.980406 3.324178 2.836404 3.680420 18 C 4.397341 3.261288 2.738011 3.897047 4.831292 19 H 4.777600 3.511962 2.737812 4.049885 5.050642 20 H 5.309168 4.276368 3.719960 4.723033 5.724857 21 C 3.899765 2.755187 3.309311 4.440078 4.852693 22 H 4.730038 3.744055 4.315571 5.343429 5.743764 23 H 4.073743 2.781644 3.585708 4.840733 5.093233 6 7 8 9 10 6 H 0.000000 7 H 2.161405 0.000000 8 O 3.225212 4.413718 0.000000 9 O 4.414002 3.224900 4.201570 0.000000 10 C 3.363338 2.471031 4.418838 3.082837 0.000000 11 C 2.485631 3.411808 3.057640 4.479395 2.467895 12 C 3.559912 4.031458 2.900783 3.935437 2.469748 13 C 4.003368 3.560498 3.878684 2.940583 1.465457 14 H 4.198834 2.778515 5.294161 2.977135 1.088711 15 H 2.820557 4.256612 2.977864 5.359450 3.555776 16 H 4.225413 4.951456 2.705631 4.515773 3.514032 17 H 4.909063 4.202775 4.442804 2.710598 2.206823 18 C 3.389529 2.694024 5.296959 4.466439 1.532774 19 H 3.429202 2.292205 5.791295 4.580435 2.145388 20 H 4.440994 3.705300 6.144058 5.124327 2.137773 21 C 2.712487 3.440176 4.448113 5.348452 2.705720 22 H 3.737152 4.483923 5.113373 6.183954 3.384739 23 H 2.343145 3.510944 4.579091 5.860518 3.500548 11 12 13 14 15 11 C 0.000000 12 C 1.464916 0.000000 13 C 2.471031 1.603012 0.000000 14 H 3.556122 3.416108 2.056514 0.000000 15 H 1.088299 2.057259 3.417493 4.643606 0.000000 16 H 2.206669 1.067140 2.449000 4.410811 2.320757 17 H 3.513867 2.448350 1.067049 2.320408 4.410963 18 C 2.705780 3.336060 2.810806 2.002595 3.655764 19 H 3.491185 4.219962 3.589734 2.273799 4.408880 20 H 3.395813 3.821661 3.174452 2.297518 4.287402 21 C 1.532698 2.807714 3.333666 3.655788 2.002279 22 H 2.136458 3.163299 3.804844 4.274441 2.303783 23 H 2.145990 3.589122 4.225523 4.419901 2.266910 16 17 18 19 20 16 H 0.000000 17 H 3.030196 0.000000 18 C 4.385603 3.626499 0.000000 19 H 5.277828 4.306864 1.077341 0.000000 20 H 4.822662 3.842288 1.080513 1.749619 0.000000 21 C 3.619575 4.385054 2.014630 2.715402 2.613089 22 H 3.823341 4.809700 2.610839 3.425139 2.806860 23 H 4.303074 5.283554 2.717503 3.086605 3.423400 21 22 23 21 C 0.000000 22 H 1.080627 0.000000 23 H 1.077460 1.750194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.361560 1.093668 -0.268476 2 6 0 0.139160 0.781884 -1.100873 3 6 0 0.184291 -0.830573 -1.080628 4 6 0 1.425638 -1.053538 -0.247700 5 8 0 2.234619 0.044861 -0.335217 6 1 0 -0.332063 1.032674 -2.030462 7 1 0 -0.275138 -1.127797 -2.002257 8 8 0 1.704792 2.135615 0.213806 9 8 0 1.831001 -2.063873 0.253386 10 6 0 -1.140311 -1.244085 0.309441 11 6 0 -1.212467 1.222645 0.286251 12 6 0 -0.528227 0.821108 1.517739 13 6 0 -0.483904 -0.781196 1.535176 14 1 0 -1.132448 -2.331997 0.350416 15 1 0 -1.266611 2.309444 0.304495 16 1 0 -0.087633 1.554572 2.155465 17 1 0 0.013924 -1.473851 2.176261 18 6 0 -2.466799 -1.063156 -0.436943 19 1 0 -2.427045 -1.600581 -1.369820 20 1 0 -3.259635 -1.483984 0.164574 21 6 0 -2.531563 0.950416 -0.445213 22 1 0 -3.343134 1.321634 0.164136 23 1 0 -2.537769 1.484017 -1.381243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2466205 0.8849658 0.6826046 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.7349321147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.001595 -0.013174 -0.003761 Ang= 1.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.381184761 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0041 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 0.038220843 0.093375876 -0.059481078 2 6 -0.069460688 -0.079128797 0.070502024 3 6 -0.071548232 0.087125549 0.072476687 4 6 0.037310009 -0.092746051 -0.057985817 5 8 -0.019941128 -0.000597455 0.029484945 6 1 0.022562573 0.032626450 0.003952758 7 1 0.021930439 -0.032846005 0.004303263 8 8 -0.011255393 -0.008982383 0.002912643 9 8 -0.011778577 0.009056200 0.002759795 10 6 0.050097114 -0.070314828 -0.041003392 11 6 0.048918455 0.062292634 -0.040638599 12 6 -0.035334022 -0.176936034 -0.016071500 13 6 -0.032724230 0.177220094 -0.017660030 14 1 0.017887887 -0.003534128 -0.000680508 15 1 0.020221876 0.003439519 -0.002336473 16 1 0.002859704 -0.006953093 0.003367744 17 1 0.001938655 0.006730427 0.003773912 18 6 -0.000899947 0.102690141 0.027222014 19 1 0.001385430 0.011618285 -0.005575085 20 1 -0.006154806 0.011964538 0.000076960 21 6 0.000170853 -0.102642707 0.026623247 22 1 -0.006227542 -0.011787498 -0.000262125 23 1 0.001820726 -0.011670733 -0.005761385 ------------------------------------------------------------------- Cartesian Forces: Max 0.177220094 RMS 0.050037231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137992153 RMS 0.019049127 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 --- 0.00097 0.00352 0.00368 0.00732 0.01011 Eigenvalues --- 0.01082 0.01259 0.01810 0.02316 0.02716 Eigenvalues --- 0.02902 0.02927 0.03186 0.03590 0.03719 Eigenvalues --- 0.04380 0.04680 0.05030 0.05462 0.05485 Eigenvalues --- 0.06103 0.06188 0.06402 0.06488 0.06849 Eigenvalues --- 0.07025 0.07872 0.09013 0.10571 0.10679 Eigenvalues --- 0.11315 0.12688 0.14607 0.15173 0.15779 Eigenvalues --- 0.15888 0.16126 0.19299 0.20729 0.22846 Eigenvalues --- 0.24361 0.24898 0.25972 0.27429 0.28107 Eigenvalues --- 0.28327 0.30301 0.30678 0.35509 0.35510 Eigenvalues --- 0.35777 0.35782 0.35802 0.35806 0.36021 Eigenvalues --- 0.36023 0.37080 0.37107 0.37381 0.56173 Eigenvalues --- 0.65470 1.10359 1.146241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R23 D64 D8 1 0.32071 0.29876 0.27639 -0.18238 -0.17655 D43 D26 D41 D76 D5 1 0.17296 -0.17061 0.16609 0.16220 0.16035 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00946 -0.01842 -0.12069 0.00097 2 R2 0.18193 0.01605 0.00367 0.00352 3 R3 0.01427 0.00160 0.00254 0.00368 4 R4 0.11726 0.05114 -0.00687 0.00732 5 R5 -0.01556 -0.00415 -0.11208 0.01011 6 R6 -0.03183 0.32071 0.01521 0.01082 7 R7 -0.00959 -0.01854 0.00580 0.01259 8 R8 -0.01576 -0.00405 0.06184 0.01810 9 R9 -0.03665 0.29876 -0.03900 0.02316 10 R10 0.18314 0.01640 0.00070 0.02716 11 R11 0.01436 0.00145 0.00733 0.02902 12 R12 -0.07461 -0.05238 -0.01569 0.02927 13 R13 0.01419 0.00555 0.01028 0.03186 14 R14 -0.03077 -0.00039 0.00279 0.03590 15 R15 -0.07602 -0.05192 0.00291 0.03719 16 R16 0.01354 0.00546 -0.08585 0.04380 17 R17 -0.03126 -0.00066 -0.05522 0.04680 18 R18 -0.35127 0.10936 -0.00225 0.05030 19 R19 -0.00609 -0.00043 -0.00577 0.05462 20 R20 -0.00623 -0.00045 -0.00152 0.05485 21 R21 -0.01063 -0.00147 0.00851 0.06103 22 R22 -0.00172 0.00150 0.00092 0.06188 23 R23 -0.19099 0.27639 0.01851 0.06402 24 R24 -0.00153 0.00162 -0.00271 0.06488 25 R25 -0.01044 -0.00143 -0.00050 0.06849 26 A1 -0.09922 -0.01494 0.00059 0.07025 27 A2 -0.00231 0.01322 0.00107 0.07872 28 A3 0.13857 0.00561 -0.00560 0.09013 29 A4 0.07723 -0.02207 -0.00259 0.10571 30 A5 -0.03912 0.14032 -0.00523 0.10679 31 A6 -0.03206 -0.01543 0.00270 0.11315 32 A7 0.00510 -0.08957 0.00087 0.12688 33 A8 -0.03923 -0.01373 0.01427 0.14607 34 A9 0.01380 -0.02857 -0.05268 0.15173 35 A10 0.07826 -0.02233 -0.02423 0.15779 36 A11 0.00291 -0.08907 -0.03083 0.15888 37 A12 -0.03784 -0.01677 0.07202 0.16126 38 A13 -0.03935 0.14020 0.00023 0.19299 39 A14 -0.02491 -0.01652 0.02613 0.20729 40 A15 0.00980 -0.03074 -0.00997 0.22846 41 A16 -0.09916 -0.01489 -0.00001 0.24361 42 A17 -0.00232 0.01207 -0.01499 0.24898 43 A18 0.13837 0.00570 0.00023 0.25972 44 A19 0.16541 -0.06622 -0.00373 0.27429 45 A20 -0.00890 -0.00888 0.00035 0.28107 46 A21 -0.00916 -0.04881 0.00030 0.28327 47 A22 0.07875 -0.04915 -0.02196 0.30301 48 A23 0.06507 -0.00322 -0.01642 0.30678 49 A24 -0.07422 0.08681 -0.00042 0.35509 50 A25 -0.04083 -0.01517 -0.00002 0.35510 51 A26 -0.01228 -0.01067 -0.00360 0.35777 52 A27 -0.00727 -0.03692 -0.00002 0.35782 53 A28 0.08313 -0.05844 0.00008 0.35802 54 A29 0.06684 -0.00191 0.00275 0.35806 55 A30 -0.07832 0.09063 0.00557 0.36021 56 A31 -0.04114 -0.01427 0.00161 0.36023 57 A32 0.04245 0.00097 0.00111 0.37080 58 A33 -0.01952 -0.01834 0.00007 0.37107 59 A34 -0.04151 0.00128 0.00600 0.37381 60 A35 0.03976 -0.00253 -0.00016 0.56173 61 A36 -0.02209 -0.01578 0.04802 0.65470 62 A37 -0.04431 0.00360 0.00026 1.10359 63 A38 -0.00531 0.01107 0.00016 1.14624 64 A39 -0.00663 -0.01046 0.000001000.00000 65 A40 0.00398 -0.03533 0.000001000.00000 66 A41 0.00859 -0.00015 0.000001000.00000 67 A42 0.00782 0.04253 0.000001000.00000 68 A43 -0.01074 -0.01382 0.000001000.00000 69 A44 0.00363 -0.03505 0.000001000.00000 70 A45 -0.00804 -0.00882 0.000001000.00000 71 A46 -0.00449 0.00864 0.000001000.00000 72 A47 -0.01306 -0.01198 0.000001000.00000 73 A48 0.01026 0.04104 0.000001000.00000 74 A49 0.00903 0.00002 0.000001000.00000 75 D1 -0.10610 0.09727 0.000001000.00000 76 D2 -0.20562 0.13927 0.000001000.00000 77 D3 -0.14015 0.07593 0.000001000.00000 78 D4 0.10990 0.11835 0.000001000.00000 79 D5 0.01039 0.16035 0.000001000.00000 80 D6 0.07586 0.09701 0.000001000.00000 81 D7 0.13002 -0.15627 0.000001000.00000 82 D8 -0.04668 -0.17655 0.000001000.00000 83 D9 -0.00474 0.00166 0.000001000.00000 84 D10 -0.02205 -0.09112 0.000001000.00000 85 D11 -0.02028 -0.02461 0.000001000.00000 86 D12 0.01422 0.09432 0.000001000.00000 87 D13 -0.00309 0.00154 0.000001000.00000 88 D14 -0.00132 0.06805 0.000001000.00000 89 D15 0.01666 0.02697 0.000001000.00000 90 D16 -0.00065 -0.06581 0.000001000.00000 91 D17 0.00112 0.00070 0.000001000.00000 92 D18 -0.09477 0.03526 0.000001000.00000 93 D19 -0.02897 0.01676 0.000001000.00000 94 D20 -0.04777 -0.02837 0.000001000.00000 95 D21 -0.02977 0.00566 0.000001000.00000 96 D22 0.03603 -0.01283 0.000001000.00000 97 D23 0.01724 -0.05797 0.000001000.00000 98 D24 -0.03372 -0.10697 0.000001000.00000 99 D25 0.03209 -0.12547 0.000001000.00000 100 D26 0.01329 -0.17061 0.000001000.00000 101 D27 0.11353 -0.10013 0.000001000.00000 102 D28 -0.10445 -0.11605 0.000001000.00000 103 D29 0.20992 -0.14232 0.000001000.00000 104 D30 -0.00807 -0.15824 0.000001000.00000 105 D31 0.14388 -0.07522 0.000001000.00000 106 D32 -0.07411 -0.09114 0.000001000.00000 107 D33 0.02681 -0.01217 0.000001000.00000 108 D34 -0.03744 0.01065 0.000001000.00000 109 D35 -0.01426 0.05433 0.000001000.00000 110 D36 0.09516 -0.04229 0.000001000.00000 111 D37 0.03091 -0.01947 0.000001000.00000 112 D38 0.05409 0.02422 0.000001000.00000 113 D39 0.03411 0.09959 0.000001000.00000 114 D40 -0.03014 0.12241 0.000001000.00000 115 D41 -0.00696 0.16609 0.000001000.00000 116 D42 -0.13330 0.15750 0.000001000.00000 117 D43 0.04544 0.17296 0.000001000.00000 118 D44 0.03258 0.02915 0.000001000.00000 119 D45 0.22126 0.13115 0.000001000.00000 120 D46 0.04116 -0.02883 0.000001000.00000 121 D47 0.22984 0.07316 0.000001000.00000 122 D48 -0.01807 0.03714 0.000001000.00000 123 D49 0.17061 0.13914 0.000001000.00000 124 D50 -0.02117 0.00085 0.000001000.00000 125 D51 -0.01768 0.00092 0.000001000.00000 126 D52 -0.02997 -0.03365 0.000001000.00000 127 D53 0.00377 0.00442 0.000001000.00000 128 D54 0.00727 0.00448 0.000001000.00000 129 D55 -0.00502 -0.03009 0.000001000.00000 130 D56 -0.01729 0.06635 0.000001000.00000 131 D57 -0.01379 0.06641 0.000001000.00000 132 D58 -0.02609 0.03184 0.000001000.00000 133 D59 -0.03327 -0.01252 0.000001000.00000 134 D60 -0.19944 -0.15407 0.000001000.00000 135 D61 -0.04297 0.03276 0.000001000.00000 136 D62 -0.20914 -0.10879 0.000001000.00000 137 D63 0.01851 -0.04083 0.000001000.00000 138 D64 -0.14766 -0.18238 0.000001000.00000 139 D65 0.01409 0.03991 0.000001000.00000 140 D66 -0.00137 0.00821 0.000001000.00000 141 D67 0.00232 0.00804 0.000001000.00000 142 D68 -0.00839 0.05343 0.000001000.00000 143 D69 -0.02384 0.02173 0.000001000.00000 144 D70 -0.02016 0.02156 0.000001000.00000 145 D71 0.01358 -0.01565 0.000001000.00000 146 D72 -0.00188 -0.04735 0.000001000.00000 147 D73 0.00181 -0.04752 0.000001000.00000 148 D74 0.00288 -0.00371 0.000001000.00000 149 D75 -0.21243 -0.12415 0.000001000.00000 150 D76 0.19290 0.16220 0.000001000.00000 151 D77 -0.02240 0.04176 0.000001000.00000 152 D78 0.00822 -0.01185 0.000001000.00000 153 D79 0.01986 0.01942 0.000001000.00000 154 D80 0.01018 -0.00712 0.000001000.00000 155 D81 0.00822 -0.02010 0.000001000.00000 156 D82 0.01986 0.01116 0.000001000.00000 157 D83 0.01019 -0.01538 0.000001000.00000 158 D84 -0.00091 -0.04595 0.000001000.00000 159 D85 0.01073 -0.01469 0.000001000.00000 160 D86 0.00106 -0.04123 0.000001000.00000 RFO step: Lambda0=1.211732145D-01 Lambda=-1.80529977D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.03968479 RMS(Int)= 0.00189638 Iteration 2 RMS(Cart)= 0.00204869 RMS(Int)= 0.00068984 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00068982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85615 -0.00627 0.00000 -0.01950 -0.01957 2.83657 R2 2.58187 0.02186 0.00000 0.01602 0.01635 2.59822 R3 2.26456 -0.00924 0.00000 -0.00965 -0.00965 2.25491 R4 3.04854 -0.00418 0.00000 0.01659 0.01636 3.06490 R5 2.02570 -0.00235 0.00000 -0.00421 -0.00421 2.02149 R6 3.75351 -0.04636 0.00000 0.09721 0.09730 3.85081 R7 2.85619 -0.00656 0.00000 -0.01958 -0.01965 2.83654 R8 2.02546 -0.00243 0.00000 -0.00414 -0.00414 2.02133 R9 3.71169 -0.04563 0.00000 0.08566 0.08564 3.79733 R10 2.58319 0.02201 0.00000 0.01617 0.01647 2.59966 R11 2.26466 -0.00953 0.00000 -0.00975 -0.00975 2.25491 R12 2.76931 -0.00930 0.00000 -0.03184 -0.03197 2.73734 R13 2.05737 0.00306 0.00000 0.00531 0.00531 2.06268 R14 2.89652 -0.00471 0.00000 -0.00721 -0.00732 2.88920 R15 2.76829 -0.00887 0.00000 -0.03014 -0.02987 2.73842 R16 2.05659 0.00289 0.00000 0.00489 0.00489 2.06148 R17 2.89638 -0.00478 0.00000 -0.00717 -0.00718 2.88920 R18 3.02925 -0.13799 0.00000 -0.19004 -0.18983 2.83943 R19 2.01660 -0.00145 0.00000 -0.00234 -0.00234 2.01426 R20 2.01643 -0.00134 0.00000 -0.00224 -0.00224 2.01419 R21 2.03588 -0.00073 0.00000 -0.00200 -0.00200 2.03388 R22 2.04187 0.00057 0.00000 0.00031 0.00031 2.04218 R23 3.80710 -0.09972 0.00000 -0.01248 -0.01287 3.79423 R24 2.04209 0.00069 0.00000 0.00049 0.00049 2.04258 R25 2.03610 -0.00072 0.00000 -0.00195 -0.00195 2.03415 A1 1.90876 -0.01586 0.00000 -0.02795 -0.02971 1.87904 A2 2.25578 0.00626 0.00000 0.02362 0.02379 2.27957 A3 2.09912 0.01300 0.00000 0.01545 0.01551 2.11463 A4 1.74838 0.01300 0.00000 -0.00115 -0.00131 1.74707 A5 2.47329 -0.03194 0.00000 0.04408 0.04435 2.51764 A6 1.69106 0.01556 0.00000 0.02820 0.02784 1.71890 A7 1.83074 0.01136 0.00000 -0.04315 -0.04309 1.78766 A8 1.80500 -0.00457 0.00000 -0.01359 -0.01359 1.79142 A9 1.82819 0.00057 0.00000 -0.02547 -0.02721 1.80098 A10 1.74908 0.01274 0.00000 -0.00165 -0.00192 1.74717 A11 1.82802 0.01092 0.00000 -0.04376 -0.04357 1.78445 A12 1.77261 -0.00118 0.00000 -0.00933 -0.00936 1.76325 A13 2.47349 -0.03164 0.00000 0.04460 0.04487 2.51836 A14 1.70400 0.01558 0.00000 0.02709 0.02684 1.73083 A15 1.83495 -0.00001 0.00000 -0.02814 -0.02980 1.80515 A16 1.90947 -0.01557 0.00000 -0.02771 -0.02944 1.88003 A17 2.25570 0.00563 0.00000 0.02204 0.02232 2.27802 A18 2.09904 0.01314 0.00000 0.01561 0.01580 2.11484 A19 1.80856 0.01969 0.00000 -0.01472 -0.01573 1.79283 A20 1.79608 0.01235 0.00000 0.01951 0.01921 1.81529 A21 1.80508 -0.00667 0.00000 -0.04505 -0.04475 1.76033 A22 1.78662 0.01304 0.00000 -0.01421 -0.01467 1.77195 A23 1.85555 0.01483 0.00000 0.02382 0.02394 1.87949 A24 2.43050 -0.04325 0.00000 -0.02456 -0.02403 2.40647 A25 1.71381 0.01498 0.00000 0.02498 0.02476 1.73857 A26 1.78074 0.01249 0.00000 0.01899 0.01860 1.79934 A27 1.84124 -0.00911 0.00000 -0.04269 -0.04234 1.79890 A28 1.78539 0.01295 0.00000 -0.02144 -0.02213 1.76326 A29 1.85758 0.01521 0.00000 0.02552 0.02546 1.88305 A30 2.42569 -0.04376 0.00000 -0.02286 -0.02216 2.40353 A31 1.71384 0.01529 0.00000 0.02677 0.02641 1.74025 A32 1.87134 0.01871 0.00000 0.03571 0.03537 1.90671 A33 2.10230 -0.00124 0.00000 -0.01775 -0.02178 2.08052 A34 2.30379 -0.01790 0.00000 -0.03165 -0.03528 2.26851 A35 1.86946 0.01846 0.00000 0.03277 0.03322 1.90269 A36 2.10187 -0.00116 0.00000 -0.01589 -0.01838 2.08348 A37 2.30269 -0.01778 0.00000 -0.02974 -0.03211 2.27058 A38 1.90798 -0.00062 0.00000 0.00802 0.00809 1.91607 A39 1.89436 0.00246 0.00000 -0.00466 -0.00468 1.88968 A40 1.71914 0.00968 0.00000 -0.00254 -0.00300 1.71613 A41 1.89108 0.00662 0.00000 0.01372 0.01370 1.90478 A42 2.09003 -0.00953 0.00000 0.00789 0.00796 2.09799 A43 1.94761 -0.00741 0.00000 -0.02426 -0.02418 1.92343 A44 1.71924 0.00990 0.00000 -0.00180 -0.00209 1.71715 A45 1.89255 0.00266 0.00000 -0.00275 -0.00288 1.88967 A46 1.90879 -0.00098 0.00000 0.00523 0.00535 1.91413 A47 1.94461 -0.00774 0.00000 -0.02370 -0.02353 1.92108 A48 2.09293 -0.00927 0.00000 0.00742 0.00734 2.10027 A49 1.89169 0.00666 0.00000 0.01389 0.01387 1.90557 D1 0.43243 -0.01272 0.00000 0.04615 0.04552 0.47795 D2 -1.84430 -0.01798 0.00000 0.08008 0.08080 -1.76349 D3 2.26540 -0.01178 0.00000 0.03810 0.03738 2.30279 D4 -2.92383 0.00682 0.00000 0.10715 0.10688 -2.81695 D5 1.08263 0.00156 0.00000 0.14108 0.14216 1.22479 D6 -1.09085 0.00777 0.00000 0.09909 0.09874 -0.99211 D7 -0.72345 0.01585 0.00000 -0.08238 -0.08199 -0.80544 D8 2.61033 -0.00112 0.00000 -0.13882 -0.13829 2.47204 D9 -0.00494 -0.00027 0.00000 0.00096 0.00098 -0.00396 D10 -2.63537 0.02174 0.00000 -0.02033 -0.02085 -2.65622 D11 1.74137 0.01879 0.00000 0.02680 0.02646 1.76783 D12 2.62690 -0.02206 0.00000 0.02242 0.02293 2.64983 D13 -0.00352 -0.00005 0.00000 0.00113 0.00109 -0.00243 D14 -1.90997 -0.00300 0.00000 0.04826 0.04841 -1.86157 D15 -1.74467 -0.01917 0.00000 -0.02536 -0.02487 -1.76954 D16 1.90809 0.00284 0.00000 -0.04665 -0.04670 1.86138 D17 0.00164 -0.00010 0.00000 0.00048 0.00061 0.00225 D18 -0.58556 -0.04007 0.00000 -0.04595 -0.04529 -0.63085 D19 1.35265 -0.02180 0.00000 -0.02522 -0.02530 1.32735 D20 3.13689 -0.00365 0.00000 -0.01560 -0.01526 3.12162 D21 1.19861 -0.02311 0.00000 -0.04191 -0.04180 1.15681 D22 3.13682 -0.00484 0.00000 -0.02118 -0.02181 3.11501 D23 -1.36212 0.01332 0.00000 -0.01156 -0.01178 -1.37390 D24 3.11212 -0.01218 0.00000 -0.10277 -0.10173 3.01040 D25 -1.23285 0.00609 0.00000 -0.08205 -0.08174 -1.31459 D26 0.55139 0.02424 0.00000 -0.07243 -0.07170 0.47969 D27 -0.42329 0.01299 0.00000 -0.04804 -0.04743 -0.47072 D28 2.92991 -0.00573 0.00000 -0.10344 -0.10314 2.82678 D29 1.84931 0.01740 0.00000 -0.08361 -0.08438 1.76493 D30 -1.08067 -0.00132 0.00000 -0.13902 -0.14009 -1.22076 D31 -2.22579 0.00853 0.00000 -0.04398 -0.04324 -2.26904 D32 1.12741 -0.01019 0.00000 -0.09938 -0.09895 1.02846 D33 -1.20961 0.02296 0.00000 0.03665 0.03671 -1.17290 D34 -3.13903 0.00495 0.00000 0.01930 0.01988 -3.11915 D35 1.36961 -0.01294 0.00000 0.00914 0.00934 1.37895 D36 0.57282 0.03967 0.00000 0.03970 0.03924 0.61205 D37 -1.35661 0.02165 0.00000 0.02235 0.02242 -1.33419 D38 -3.13115 0.00377 0.00000 0.01219 0.01187 -3.11928 D39 -3.11071 0.01158 0.00000 0.09597 0.09506 -3.01565 D40 1.24305 -0.00644 0.00000 0.07863 0.07824 1.32129 D41 -0.53149 -0.02432 0.00000 0.06846 0.06770 -0.46379 D42 0.71959 -0.01581 0.00000 0.08330 0.08297 0.80257 D43 -2.61147 0.00031 0.00000 0.13446 0.13405 -2.47742 D44 1.28211 -0.00867 0.00000 -0.00242 -0.00324 1.27886 D45 -1.73103 -0.00398 0.00000 0.08925 0.08906 -1.64197 D46 -3.10958 -0.00620 0.00000 -0.03621 -0.03664 3.13696 D47 0.16047 -0.00151 0.00000 0.05546 0.05566 0.21612 D48 -0.93552 -0.00352 0.00000 0.02174 0.02122 -0.91430 D49 2.33453 0.00117 0.00000 0.11341 0.11352 2.44805 D50 0.85696 -0.00270 0.00000 -0.00037 -0.00052 0.85644 D51 2.91643 0.00631 0.00000 0.01798 0.01788 2.93430 D52 -1.33755 0.00326 0.00000 -0.01154 -0.01160 -1.34915 D53 3.07738 -0.00787 0.00000 -0.01441 -0.01429 3.06310 D54 -1.14634 0.00115 0.00000 0.00393 0.00411 -1.14223 D55 0.88288 -0.00190 0.00000 -0.02558 -0.02537 0.85751 D56 -0.98897 -0.00252 0.00000 0.04302 0.04300 -0.94597 D57 1.07049 0.00650 0.00000 0.06137 0.06140 1.13189 D58 3.09970 0.00345 0.00000 0.03185 0.03192 3.13163 D59 -1.24983 0.00703 0.00000 0.01009 0.01092 -1.23892 D60 1.78993 0.00209 0.00000 -0.11231 -0.11233 1.67759 D61 3.10751 0.00697 0.00000 0.04080 0.04123 -3.13444 D62 -0.13591 0.00203 0.00000 -0.08161 -0.08202 -0.21793 D63 0.93568 0.00369 0.00000 -0.02478 -0.02429 0.91139 D64 -2.30774 -0.00125 0.00000 -0.14718 -0.14754 -2.45528 D65 1.28515 -0.00147 0.00000 0.02123 0.02126 1.30641 D66 -2.97270 -0.00475 0.00000 -0.00665 -0.00648 -2.97919 D67 -0.91309 0.00423 0.00000 0.01139 0.01159 -0.90150 D68 -0.89895 0.00211 0.00000 0.04382 0.04342 -0.85553 D69 1.12639 -0.00117 0.00000 0.01594 0.01567 1.14206 D70 -3.09719 0.00781 0.00000 0.03398 0.03374 -3.06344 D71 -3.11453 -0.00392 0.00000 -0.02085 -0.02110 -3.13563 D72 -1.08919 -0.00720 0.00000 -0.04873 -0.04884 -1.13804 D73 0.97042 0.00178 0.00000 -0.03069 -0.03077 0.93965 D74 0.00371 -0.00045 0.00000 -0.00356 -0.00352 0.00019 D75 2.99627 -0.00360 0.00000 -0.10751 -0.10658 2.88968 D76 -3.01969 0.00347 0.00000 0.13654 0.13534 -2.88436 D77 -0.02713 0.00032 0.00000 0.03259 0.03227 0.00514 D78 0.00983 0.00011 0.00000 -0.00859 -0.00868 0.00115 D79 -1.97480 -0.00517 0.00000 0.00335 0.00319 -1.97161 D80 2.07316 0.00172 0.00000 0.00017 0.00002 2.07319 D81 -2.05105 -0.00164 0.00000 -0.02047 -0.02041 -2.07146 D82 2.24750 -0.00692 0.00000 -0.00853 -0.00854 2.23897 D83 0.01228 -0.00004 0.00000 -0.01171 -0.01171 0.00058 D84 1.99747 0.00521 0.00000 -0.02332 -0.02327 1.97420 D85 0.01284 -0.00008 0.00000 -0.01139 -0.01140 0.00144 D86 -2.22238 0.00681 0.00000 -0.01457 -0.01457 -2.23695 Item Value Threshold Converged? Maximum Force 0.137992 0.000450 NO RMS Force 0.019049 0.000300 NO Maximum Displacement 0.230155 0.001800 NO RMS Displacement 0.040158 0.001200 NO Predicted change in Energy=-2.432177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331784 1.072057 0.134592 2 6 0 0.210755 0.807163 -0.827842 3 6 0 0.207829 -0.814696 -0.821624 4 6 0 1.331678 -1.076411 0.138360 5 8 0 2.188792 -0.001827 0.082508 6 1 0 -0.169362 1.034283 -1.801620 7 1 0 -0.175716 -1.044527 -1.793323 8 8 0 1.610823 2.055369 0.750283 9 8 0 1.613209 -2.059713 0.752934 10 6 0 -1.346635 -1.191572 0.394740 11 6 0 -1.352064 1.260629 0.398714 12 6 0 -0.904332 0.782616 1.691372 13 6 0 -0.900883 -0.719939 1.689783 14 1 0 -1.331316 -2.282781 0.415945 15 1 0 -1.339130 2.351194 0.421833 16 1 0 -0.451733 1.467749 2.371001 17 1 0 -0.449429 -1.406096 2.369076 18 6 0 -2.531307 -0.971105 -0.546259 19 1 0 -2.372602 -1.510137 -1.464213 20 1 0 -3.421919 -1.347720 -0.063730 21 6 0 -2.536493 1.036705 -0.541776 22 1 0 -3.429273 1.404239 -0.055793 23 1 0 -2.381309 1.582832 -1.456302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501051 0.000000 3 C 2.395299 1.621873 0.000000 4 C 2.148471 2.395385 1.501034 0.000000 5 O 1.374919 2.322893 2.324312 1.375680 0.000000 6 H 2.450261 1.069726 2.126356 3.235997 3.191293 7 H 3.235636 2.123740 1.069639 2.450439 3.193253 8 O 1.193249 2.451263 3.560415 3.203189 2.238756 9 O 3.204611 3.561561 2.450387 1.193250 2.239568 10 C 3.516478 2.813381 2.009461 2.693019 3.743291 11 C 2.703398 2.037763 2.868704 3.568194 3.772459 12 C 2.739992 2.755080 3.178593 3.296600 3.573684 13 C 3.258016 3.147414 2.746886 2.741954 3.555996 14 H 4.292575 3.670524 2.460857 2.936651 4.207742 15 H 2.975312 2.519497 3.736592 4.354543 4.254184 16 H 2.887739 3.332846 3.979627 3.825963 3.790677 17 H 3.782444 3.943938 3.310938 2.873522 3.763055 18 C 4.422843 3.280310 2.757382 3.924595 4.859443 19 H 4.790238 3.528255 2.748669 4.059317 5.047145 20 H 5.337822 4.292285 3.746142 4.765619 5.771732 21 C 3.927122 2.771624 3.322243 4.459887 4.878176 22 H 4.776427 3.768602 4.328819 5.371961 5.792996 23 H 4.071719 2.777665 3.585330 4.837437 5.075914 6 7 8 9 10 6 H 0.000000 7 H 2.078837 0.000000 8 O 3.274734 4.389876 0.000000 9 O 4.390458 3.273268 4.115084 0.000000 10 C 3.341317 2.486019 4.406313 3.105262 0.000000 11 C 2.508283 3.391543 3.087704 4.465758 2.452210 12 C 3.578339 4.001554 2.971794 3.911204 2.402979 13 C 3.975212 3.572569 3.859231 2.998890 1.448540 14 H 4.155797 2.783801 5.252382 2.972129 1.091523 15 H 2.836609 4.217982 2.982887 5.318086 3.542877 16 H 4.204568 4.871274 2.688153 4.396035 3.431974 17 H 4.840309 4.187030 4.341299 2.700668 2.179221 18 C 3.343097 2.666340 5.291296 4.477721 1.528899 19 H 3.382630 2.269673 5.786580 4.593960 2.147044 20 H 4.390140 3.690698 6.129611 5.150377 2.131051 21 C 2.681515 3.386911 4.461763 5.337051 2.694075 22 H 3.716423 4.427313 5.145512 6.170869 3.358361 23 H 2.304964 3.446918 4.585786 5.839952 3.492023 11 12 13 14 15 11 C 0.000000 12 C 1.449112 0.000000 13 C 2.406880 1.502560 0.000000 14 H 3.543512 3.347490 2.061652 0.000000 15 H 1.090887 2.064271 3.351360 4.633985 0.000000 16 H 2.177937 1.065902 2.334903 4.319998 2.316722 17 H 3.436350 2.335954 1.065862 2.315389 4.324413 18 C 2.695222 3.275604 2.778713 2.021462 3.660076 19 H 3.491295 4.167764 3.569042 2.283911 4.419855 20 H 3.361791 3.735902 3.134412 2.339881 4.272675 21 C 1.528900 2.777672 3.277327 3.659053 2.022400 22 H 2.131196 3.132782 3.735227 4.268263 2.343832 23 H 2.145750 3.567865 4.170403 4.421624 2.281208 16 17 18 19 20 16 H 0.000000 17 H 2.873846 0.000000 18 C 4.333940 3.608686 0.000000 19 H 5.221725 4.289934 1.076282 0.000000 20 H 4.762015 3.841569 1.080677 1.757498 0.000000 21 C 3.607810 4.335456 2.007822 2.713698 2.588048 22 H 3.841758 4.759983 2.586340 3.404965 2.751980 23 H 4.287745 5.224880 2.715377 3.092992 3.407384 21 22 23 21 C 0.000000 22 H 1.080887 0.000000 23 H 1.076427 1.758280 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.403181 1.091235 -0.270919 2 6 0 0.187269 0.789224 -1.097659 3 6 0 0.225481 -0.832080 -1.077975 4 6 0 1.457040 -1.056456 -0.249711 5 8 0 2.275260 0.037581 -0.411249 6 1 0 -0.306281 0.996594 -2.023792 7 1 0 -0.259851 -1.081564 -1.997942 8 8 0 1.725598 2.087570 0.301100 9 8 0 1.830811 -2.026013 0.336889 10 6 0 -1.171266 -1.232624 0.310043 11 6 0 -1.237314 1.218648 0.294689 12 6 0 -0.634221 0.765558 1.531990 13 6 0 -0.593534 -0.736416 1.542224 14 1 0 -1.126457 -2.322862 0.338234 15 1 0 -1.249023 2.309398 0.307331 16 1 0 -0.124742 1.468650 2.150246 17 1 0 -0.051059 -1.404174 2.171416 18 6 0 -2.460058 -1.050726 -0.492117 19 1 0 -2.393007 -1.595793 -1.417747 20 1 0 -3.280594 -1.443182 0.091457 21 6 0 -2.514733 0.956320 -0.503384 22 1 0 -3.355574 1.307743 0.077824 23 1 0 -2.477831 1.495993 -1.434022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601109 0.8634518 0.6818678 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.8145644475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.36D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000976 0.010541 0.001696 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.402110542 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0038 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 0.028594950 0.080874561 -0.056757861 2 6 -0.072100149 -0.086983780 0.068769449 3 6 -0.074475918 0.095073911 0.070431572 4 6 0.028743544 -0.080571595 -0.055795144 5 8 -0.010151279 -0.000741580 0.034102013 6 1 0.021847154 0.037896110 0.001565093 7 1 0.021416848 -0.038133163 0.001839726 8 8 -0.007666375 -0.004435713 0.004196859 9 8 -0.008052939 0.004507838 0.004297602 10 6 0.047368622 -0.080273040 -0.047127991 11 6 0.046334734 0.071306922 -0.046090669 12 6 -0.020276269 -0.143056623 -0.016355513 13 6 -0.020923850 0.144190247 -0.015871762 14 1 0.014119737 0.000014122 0.000796011 15 1 0.016549263 -0.000158320 -0.000660500 16 1 -0.000943948 -0.004717671 0.005713904 17 1 -0.000843507 0.004672916 0.005566773 18 6 0.000080005 0.101378731 0.028173723 19 1 0.000737257 0.010842646 -0.005863588 20 1 -0.005800909 0.010659150 -0.001375986 21 6 0.000387366 -0.100938334 0.028058075 22 1 -0.005769429 -0.010447161 -0.001638950 23 1 0.000825093 -0.010960173 -0.005972838 ------------------------------------------------------------------- Cartesian Forces: Max 0.144190247 RMS 0.046543195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106269373 RMS 0.016707040 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 --- -0.00891 0.00354 0.00410 0.00736 0.01030 Eigenvalues --- 0.01203 0.01542 0.01914 0.02516 0.02537 Eigenvalues --- 0.02874 0.02961 0.03104 0.03596 0.03747 Eigenvalues --- 0.04576 0.05077 0.05514 0.05616 0.05703 Eigenvalues --- 0.06190 0.06350 0.06462 0.06475 0.06954 Eigenvalues --- 0.07109 0.08096 0.09230 0.10313 0.10504 Eigenvalues --- 0.11269 0.12709 0.14384 0.15256 0.15524 Eigenvalues --- 0.15921 0.16615 0.19467 0.20603 0.22960 Eigenvalues --- 0.24628 0.24718 0.25974 0.27426 0.27967 Eigenvalues --- 0.28185 0.30251 0.30645 0.35509 0.35510 Eigenvalues --- 0.35777 0.35782 0.35802 0.35806 0.36023 Eigenvalues --- 0.36037 0.37027 0.37107 0.37238 0.55724 Eigenvalues --- 0.65599 1.10359 1.146961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R23 D64 R18 1 0.35330 0.32715 0.29791 -0.22536 0.18845 D49 D8 D43 D76 D60 1 0.16576 -0.15878 0.15585 0.15366 -0.15148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01866 -0.01483 -0.13221 -0.00891 2 R2 0.15414 0.03016 -0.00446 0.00354 3 R3 0.00440 0.00590 0.01097 0.00410 4 R4 0.08886 0.04778 0.00973 0.00736 5 R5 -0.01362 -0.00349 0.00013 0.01030 6 R6 -0.01176 0.35330 -0.00284 0.01203 7 R7 -0.01889 -0.01399 0.04392 0.01542 8 R8 -0.01372 -0.00337 0.06891 0.01914 9 R9 -0.02066 0.32715 0.04777 0.02516 10 R10 0.15497 0.03006 -0.02529 0.02537 11 R11 0.00441 0.00574 -0.00164 0.02874 12 R12 -0.07080 -0.05025 -0.02518 0.02961 13 R13 0.01331 0.00210 0.00698 0.03104 14 R14 -0.02675 -0.00299 0.00203 0.03596 15 R15 -0.06986 -0.05062 0.00203 0.03747 16 R16 0.01259 0.00201 0.02478 0.04576 17 R17 -0.02676 -0.00244 -0.00047 0.05077 18 R18 -0.41167 0.18845 0.04262 0.05514 19 R19 -0.00574 0.00270 0.02110 0.05616 20 R20 -0.00579 0.00246 -0.05698 0.05703 21 R21 -0.00878 -0.00069 -0.00863 0.06190 22 R22 -0.00104 0.00251 0.00050 0.06350 23 R23 -0.20502 0.29791 -0.00354 0.06462 24 R24 -0.00080 0.00251 0.04159 0.06475 25 R25 -0.00862 -0.00078 -0.00031 0.06954 26 A1 -0.08968 -0.01513 -0.00100 0.07109 27 A2 0.00467 0.01050 -0.00607 0.08096 28 A3 0.11221 0.00750 -0.00633 0.09230 29 A4 0.06789 -0.02047 -0.00254 0.10313 30 A5 -0.03604 0.14122 -0.00293 0.10504 31 A6 0.00587 -0.05065 -0.00085 0.11269 32 A7 -0.01535 -0.06763 0.00041 0.12709 33 A8 -0.03245 -0.00212 0.00734 0.14384 34 A9 0.00166 -0.03075 -0.00871 0.15256 35 A10 0.06817 -0.02062 0.00829 0.15524 36 A11 -0.01703 -0.06648 0.03496 0.15921 37 A12 -0.02730 -0.00471 -0.06603 0.16615 38 A13 -0.03592 0.13873 -0.00007 0.19467 39 A14 0.01050 -0.05139 0.02171 0.20603 40 A15 -0.00297 -0.03000 -0.00735 0.22960 41 A16 -0.08930 -0.01452 -0.00027 0.24628 42 A17 0.00410 0.00966 -0.01206 0.24718 43 A18 0.11263 0.00753 0.00016 0.25974 44 A19 0.13605 -0.07337 -0.00321 0.27426 45 A20 0.01049 -0.04413 0.00036 0.27967 46 A21 -0.02832 -0.03811 -0.00009 0.28185 47 A22 0.05956 -0.04703 -0.01647 0.30251 48 A23 0.07278 0.00149 -0.01118 0.30645 49 A24 -0.10173 0.09598 -0.00020 0.35509 50 A25 -0.00239 -0.00752 0.00001 0.35510 51 A26 0.00770 -0.04597 -0.00233 0.35777 52 A27 -0.02767 -0.02339 -0.00002 0.35782 53 A28 0.05765 -0.06170 0.00008 0.35802 54 A29 0.07509 0.00027 0.00210 0.35806 55 A30 -0.10324 0.10423 0.00015 0.36023 56 A31 -0.00155 -0.00737 0.00264 0.36037 57 A32 0.06237 0.00175 0.00175 0.37027 58 A33 -0.03927 -0.02622 0.00000 0.37107 59 A34 -0.07033 -0.00957 -0.00112 0.37238 60 A35 0.05999 0.00092 0.00012 0.55724 61 A36 -0.03705 -0.01780 0.04117 0.65599 62 A37 -0.06875 -0.00341 0.00013 1.10359 63 A38 -0.00012 0.01148 0.00613 1.14696 64 A39 -0.00758 -0.01041 0.000001000.00000 65 A40 0.01221 -0.02366 0.000001000.00000 66 A41 0.01498 -0.00390 0.000001000.00000 67 A42 0.00333 0.04268 0.000001000.00000 68 A43 -0.02457 -0.02141 0.000001000.00000 69 A44 0.01282 -0.02350 0.000001000.00000 70 A45 -0.00765 -0.00625 0.000001000.00000 71 A46 -0.00124 0.00741 0.000001000.00000 72 A47 -0.02586 -0.01687 0.000001000.00000 73 A48 0.00460 0.03854 0.000001000.00000 74 A49 0.01547 -0.00391 0.000001000.00000 75 D1 -0.07770 0.09138 0.000001000.00000 76 D2 -0.12649 0.08941 0.000001000.00000 77 D3 -0.09639 0.07380 0.000001000.00000 78 D4 0.13895 0.11350 0.000001000.00000 79 D5 0.09016 0.11153 0.000001000.00000 80 D6 0.12026 0.09592 0.000001000.00000 81 D7 0.08465 -0.13860 0.000001000.00000 82 D8 -0.09833 -0.15878 0.000001000.00000 83 D9 -0.00279 -0.00162 0.000001000.00000 84 D10 0.00268 -0.11196 0.000001000.00000 85 D11 0.01814 -0.06109 0.000001000.00000 86 D12 -0.00703 0.11119 0.000001000.00000 87 D13 -0.00155 0.00086 0.000001000.00000 88 D14 0.01391 0.05172 0.000001000.00000 89 D15 -0.01953 0.05741 0.000001000.00000 90 D16 -0.01406 -0.05292 0.000001000.00000 91 D17 0.00140 -0.00206 0.000001000.00000 92 D18 -0.12691 0.05046 0.000001000.00000 93 D19 -0.05248 0.02677 0.000001000.00000 94 D20 -0.04483 -0.00435 0.000001000.00000 95 D21 -0.06102 0.01535 0.000001000.00000 96 D22 0.01342 -0.00834 0.000001000.00000 97 D23 0.02107 -0.03946 0.000001000.00000 98 D24 -0.08698 -0.06697 0.000001000.00000 99 D25 -0.01255 -0.09067 0.000001000.00000 100 D26 -0.00489 -0.12179 0.000001000.00000 101 D27 0.08185 -0.08849 0.000001000.00000 102 D28 -0.13295 -0.10879 0.000001000.00000 103 D29 0.12777 -0.08879 0.000001000.00000 104 D30 -0.08703 -0.10908 0.000001000.00000 105 D31 0.09373 -0.06802 0.000001000.00000 106 D32 -0.12107 -0.08832 0.000001000.00000 107 D33 0.05618 -0.01409 0.000001000.00000 108 D34 -0.01550 0.01085 0.000001000.00000 109 D35 -0.02023 0.03959 0.000001000.00000 110 D36 0.12385 -0.04856 0.000001000.00000 111 D37 0.05218 -0.02362 0.000001000.00000 112 D38 0.04744 0.00512 0.000001000.00000 113 D39 0.08332 0.06605 0.000001000.00000 114 D40 0.01165 0.09099 0.000001000.00000 115 D41 0.00691 0.11973 0.000001000.00000 116 D42 -0.08640 0.13736 0.000001000.00000 117 D43 0.09494 0.15585 0.000001000.00000 118 D44 0.00802 0.03289 0.000001000.00000 119 D45 0.20446 0.11626 0.000001000.00000 120 D46 0.00670 -0.02673 0.000001000.00000 121 D47 0.20314 0.05664 0.000001000.00000 122 D48 -0.00657 0.08239 0.000001000.00000 123 D49 0.18987 0.16576 0.000001000.00000 124 D50 -0.00739 0.02879 0.000001000.00000 125 D51 0.00615 0.02451 0.000001000.00000 126 D52 -0.01795 -0.01242 0.000001000.00000 127 D53 -0.00612 -0.02125 0.000001000.00000 128 D54 0.00742 -0.02553 0.000001000.00000 129 D55 -0.01668 -0.06246 0.000001000.00000 130 D56 0.00955 0.08091 0.000001000.00000 131 D57 0.02310 0.07664 0.000001000.00000 132 D58 -0.00101 0.03971 0.000001000.00000 133 D59 -0.00616 -0.01362 0.000001000.00000 134 D60 -0.20513 -0.15148 0.000001000.00000 135 D61 -0.00530 0.03148 0.000001000.00000 136 D62 -0.20427 -0.10639 0.000001000.00000 137 D63 0.00532 -0.08749 0.000001000.00000 138 D64 -0.19365 -0.22536 0.000001000.00000 139 D65 0.01457 0.02799 0.000001000.00000 140 D66 -0.01072 -0.00258 0.000001000.00000 141 D67 0.00272 -0.00674 0.000001000.00000 142 D68 0.01744 0.09804 0.000001000.00000 143 D69 -0.00784 0.06747 0.000001000.00000 144 D70 0.00560 0.06330 0.000001000.00000 145 D71 -0.00138 -0.01257 0.000001000.00000 146 D72 -0.02667 -0.04314 0.000001000.00000 147 D73 -0.01322 -0.04730 0.000001000.00000 148 D74 0.00020 -0.00635 0.000001000.00000 149 D75 -0.21573 -0.10389 0.000001000.00000 150 D76 0.21890 0.15366 0.000001000.00000 151 D77 0.00297 0.05613 0.000001000.00000 152 D78 0.00058 -0.01947 0.000001000.00000 153 D79 0.01134 0.00359 0.000001000.00000 154 D80 0.01086 -0.00889 0.000001000.00000 155 D81 -0.00998 -0.03702 0.000001000.00000 156 D82 0.00078 -0.01396 0.000001000.00000 157 D83 0.00030 -0.02644 0.000001000.00000 158 D84 -0.00996 -0.04873 0.000001000.00000 159 D85 0.00080 -0.02567 0.000001000.00000 160 D86 0.00032 -0.03815 0.000001000.00000 RFO step: Lambda0=1.278321140D-01 Lambda=-1.34358261D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.04211074 RMS(Int)= 0.00322892 Iteration 2 RMS(Cart)= 0.00316307 RMS(Int)= 0.00083521 Iteration 3 RMS(Cart)= 0.00001423 RMS(Int)= 0.00083504 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83657 -0.00289 0.00000 -0.01552 -0.01552 2.82106 R2 2.59822 0.02093 0.00000 0.03416 0.03409 2.63231 R3 2.25491 -0.00328 0.00000 -0.00353 -0.00353 2.25138 R4 3.06490 -0.00583 0.00000 0.01297 0.01206 3.07696 R5 2.02149 -0.00114 0.00000 -0.00285 -0.00285 2.01864 R6 3.85081 -0.04947 0.00000 0.13705 0.13695 3.98776 R7 2.83654 -0.00268 0.00000 -0.01388 -0.01386 2.82269 R8 2.02133 -0.00116 0.00000 -0.00267 -0.00267 2.01866 R9 3.79733 -0.04884 0.00000 0.11891 0.11860 3.91593 R10 2.59966 0.02065 0.00000 0.03352 0.03348 2.63314 R11 2.25491 -0.00340 0.00000 -0.00357 -0.00357 2.25134 R12 2.73734 -0.00217 0.00000 -0.02432 -0.02427 2.71308 R13 2.06268 0.00020 0.00000 -0.00083 -0.00083 2.06185 R14 2.88920 -0.00463 0.00000 -0.01203 -0.01204 2.87716 R15 2.73842 -0.00223 0.00000 -0.02378 -0.02310 2.71532 R16 2.06148 0.00002 0.00000 -0.00135 -0.00135 2.06013 R17 2.88920 -0.00437 0.00000 -0.01064 -0.01063 2.87858 R18 2.83943 -0.10627 0.00000 -0.10589 -0.10489 2.73453 R19 2.01426 0.00021 0.00000 0.00245 0.00245 2.01672 R20 2.01419 0.00018 0.00000 0.00217 0.00217 2.01636 R21 2.03388 -0.00032 0.00000 -0.00102 -0.00102 2.03286 R22 2.04218 0.00045 0.00000 0.00132 0.00132 2.04350 R23 3.79423 -0.09141 0.00000 0.00643 0.00641 3.80064 R24 2.04258 0.00048 0.00000 0.00130 0.00130 2.04388 R25 2.03415 -0.00037 0.00000 -0.00116 -0.00116 2.03299 A1 1.87904 -0.01079 0.00000 -0.02519 -0.02691 1.85213 A2 2.27957 0.00418 0.00000 0.01991 0.01949 2.29906 A3 2.11463 0.00899 0.00000 0.01550 0.01504 2.12967 A4 1.74707 0.01179 0.00000 -0.00055 -0.00101 1.74606 A5 2.51764 -0.02928 0.00000 0.05349 0.05372 2.57136 A6 1.71890 0.01200 0.00000 -0.00931 -0.00915 1.70975 A7 1.78766 0.01026 0.00000 -0.02795 -0.02815 1.75950 A8 1.79142 -0.00170 0.00000 0.00205 0.00201 1.79343 A9 1.80098 0.00224 0.00000 -0.02758 -0.02758 1.77340 A10 1.74717 0.01148 0.00000 -0.00115 -0.00156 1.74561 A11 1.78445 0.01002 0.00000 -0.02761 -0.02757 1.75688 A12 1.76325 0.00111 0.00000 0.00723 0.00702 1.77026 A13 2.51836 -0.02920 0.00000 0.05088 0.05101 2.56937 A14 1.73083 0.01225 0.00000 -0.00989 -0.00955 1.72129 A15 1.80515 0.00184 0.00000 -0.02716 -0.02720 1.77795 A16 1.88003 -0.01055 0.00000 -0.02431 -0.02600 1.85403 A17 2.27802 0.00385 0.00000 0.01882 0.01846 2.29648 A18 2.11484 0.00906 0.00000 0.01556 0.01516 2.13000 A19 1.79283 0.01584 0.00000 -0.03068 -0.03191 1.76092 A20 1.81529 0.00586 0.00000 -0.02842 -0.02891 1.78638 A21 1.76033 -0.00321 0.00000 -0.03570 -0.03549 1.72484 A22 1.77195 0.01447 0.00000 -0.01082 -0.01196 1.75999 A23 1.87949 0.01321 0.00000 0.03609 0.03534 1.91482 A24 2.40647 -0.03863 0.00000 -0.01928 -0.02107 2.38540 A25 1.73857 0.01547 0.00000 0.04512 0.04485 1.78342 A26 1.79934 0.00600 0.00000 -0.02914 -0.02963 1.76972 A27 1.79890 -0.00560 0.00000 -0.03028 -0.02984 1.76906 A28 1.76326 0.01414 0.00000 -0.02639 -0.02759 1.73568 A29 1.88305 0.01344 0.00000 0.03502 0.03374 1.91678 A30 2.40353 -0.03884 0.00000 -0.01143 -0.01364 2.38989 A31 1.74025 0.01578 0.00000 0.04669 0.04601 1.78625 A32 1.90671 0.01543 0.00000 0.04325 0.04275 1.94946 A33 2.08052 -0.00037 0.00000 -0.02862 -0.03423 2.04628 A34 2.26851 -0.01523 0.00000 -0.04923 -0.05328 2.21524 A35 1.90269 0.01530 0.00000 0.04262 0.04373 1.94642 A36 2.08348 -0.00028 0.00000 -0.02045 -0.02295 2.06054 A37 2.27058 -0.01524 0.00000 -0.04290 -0.04500 2.22558 A38 1.91607 -0.00105 0.00000 0.00994 0.00961 1.92568 A39 1.88968 0.00217 0.00000 -0.00601 -0.00571 1.88397 A40 1.71613 0.01120 0.00000 0.01669 0.01650 1.73263 A41 1.90478 0.00598 0.00000 0.01131 0.01126 1.91604 A42 2.09799 -0.01022 0.00000 0.00724 0.00714 2.10513 A43 1.92343 -0.00671 0.00000 -0.03932 -0.03947 1.88396 A44 1.71715 0.01136 0.00000 0.01737 0.01735 1.73450 A45 1.88967 0.00229 0.00000 -0.00068 -0.00066 1.88901 A46 1.91413 -0.00121 0.00000 0.00480 0.00483 1.91896 A47 1.92108 -0.00690 0.00000 -0.03527 -0.03515 1.88593 A48 2.10027 -0.01009 0.00000 0.00336 0.00301 2.10328 A49 1.90557 0.00596 0.00000 0.01115 0.01104 1.91660 D1 0.47795 -0.01274 0.00000 0.05047 0.05034 0.52830 D2 -1.76349 -0.01863 0.00000 0.04099 0.04069 -1.72280 D3 2.30279 -0.00946 0.00000 0.05041 0.05021 2.35299 D4 -2.81695 0.00605 0.00000 0.12926 0.12948 -2.68747 D5 1.22479 0.00016 0.00000 0.11978 0.11982 1.34462 D6 -0.99211 0.00933 0.00000 0.12920 0.12934 -0.86277 D7 -0.80544 0.01793 0.00000 -0.07876 -0.07851 -0.88395 D8 2.47204 0.00156 0.00000 -0.14953 -0.14912 2.32292 D9 -0.00396 -0.00032 0.00000 -0.00264 -0.00262 -0.00658 D10 -2.65622 0.02035 0.00000 -0.04567 -0.04544 -2.70165 D11 1.76783 0.01540 0.00000 -0.01162 -0.01141 1.75642 D12 2.64983 -0.02062 0.00000 0.04404 0.04374 2.69357 D13 -0.00243 0.00005 0.00000 0.00101 0.00093 -0.00150 D14 -1.86157 -0.00490 0.00000 0.03506 0.03496 -1.82661 D15 -1.76954 -0.01564 0.00000 0.00681 0.00679 -1.76275 D16 1.86138 0.00502 0.00000 -0.03622 -0.03602 1.82536 D17 0.00225 0.00007 0.00000 -0.00217 -0.00199 0.00026 D18 -0.63085 -0.03352 0.00000 -0.03442 -0.03362 -0.66447 D19 1.32735 -0.01882 0.00000 -0.01703 -0.01674 1.31061 D20 3.12162 0.00044 0.00000 0.01723 0.01710 3.13873 D21 1.15681 -0.01840 0.00000 -0.03703 -0.03668 1.12013 D22 3.11501 -0.00370 0.00000 -0.01964 -0.01980 3.09521 D23 -1.37390 0.01556 0.00000 0.01463 0.01405 -1.35985 D24 3.01040 -0.00727 0.00000 -0.07463 -0.07416 2.93624 D25 -1.31459 0.00743 0.00000 -0.05724 -0.05728 -1.37187 D26 0.47969 0.02670 0.00000 -0.02297 -0.02343 0.45625 D27 -0.47072 0.01309 0.00000 -0.04607 -0.04605 -0.51677 D28 2.82678 -0.00516 0.00000 -0.12228 -0.12253 2.70425 D29 1.76493 0.01819 0.00000 -0.04092 -0.04070 1.72422 D30 -1.22076 -0.00006 0.00000 -0.11713 -0.11718 -1.33794 D31 -2.26904 0.00686 0.00000 -0.05115 -0.05091 -2.31994 D32 1.02846 -0.01139 0.00000 -0.12735 -0.12739 0.90107 D33 -1.17290 0.01854 0.00000 0.03996 0.04013 -1.13277 D34 -3.11915 0.00367 0.00000 0.02209 0.02210 -3.09705 D35 1.37895 -0.01523 0.00000 -0.01367 -0.01337 1.36558 D36 0.61205 0.03358 0.00000 0.03794 0.03768 0.64973 D37 -1.33419 0.01871 0.00000 0.02008 0.01964 -1.31456 D38 -3.11928 -0.00019 0.00000 -0.01569 -0.01583 -3.13511 D39 -3.01565 0.00706 0.00000 0.07441 0.07450 -2.94115 D40 1.32129 -0.00782 0.00000 0.05655 0.05646 1.37775 D41 -0.46379 -0.02671 0.00000 0.02078 0.02099 -0.44281 D42 0.80257 -0.01802 0.00000 0.07688 0.07666 0.87922 D43 -2.47742 -0.00215 0.00000 0.14534 0.14498 -2.33244 D44 1.27886 -0.00883 0.00000 -0.00265 -0.00159 1.27728 D45 -1.64197 -0.00590 0.00000 0.08770 0.08863 -1.55334 D46 3.13696 -0.00533 0.00000 -0.04094 -0.04105 3.09591 D47 0.21612 -0.00240 0.00000 0.04941 0.04917 0.26530 D48 -0.91430 -0.00216 0.00000 0.08240 0.08240 -0.83190 D49 2.44805 0.00078 0.00000 0.17276 0.17262 2.62067 D50 0.85644 0.00014 0.00000 0.03921 0.03871 0.89516 D51 2.93430 0.00806 0.00000 0.05506 0.05452 2.98882 D52 -1.34915 0.00619 0.00000 0.01717 0.01644 -1.33271 D53 3.06310 -0.00836 0.00000 -0.05008 -0.04979 3.01331 D54 -1.14223 -0.00044 0.00000 -0.03423 -0.03398 -1.17621 D55 0.85751 -0.00232 0.00000 -0.07212 -0.07207 0.78544 D56 -0.94597 -0.00357 0.00000 0.06764 0.06778 -0.87819 D57 1.13189 0.00435 0.00000 0.08349 0.08359 1.21548 D58 3.13163 0.00247 0.00000 0.04560 0.04551 -3.10605 D59 -1.23892 0.00697 0.00000 0.01365 0.01243 -1.22649 D60 1.67759 0.00417 0.00000 -0.13183 -0.13317 1.54442 D61 -3.13444 0.00591 0.00000 0.04703 0.04684 -3.08760 D62 -0.21793 0.00311 0.00000 -0.09845 -0.09876 -0.31669 D63 0.91139 0.00233 0.00000 -0.08772 -0.08815 0.82324 D64 -2.45528 -0.00048 0.00000 -0.23320 -0.23375 -2.68903 D65 1.30641 -0.00440 0.00000 0.00684 0.00738 1.31379 D66 -2.97919 -0.00638 0.00000 -0.02464 -0.02403 -3.00322 D67 -0.90150 0.00148 0.00000 -0.00881 -0.00824 -0.90974 D68 -0.85553 0.00216 0.00000 0.10812 0.10770 -0.74783 D69 1.14206 0.00017 0.00000 0.07664 0.07629 1.21834 D70 -3.06344 0.00803 0.00000 0.09247 0.09209 -2.97136 D71 -3.13563 -0.00304 0.00000 -0.01924 -0.01977 3.12779 D72 -1.13804 -0.00502 0.00000 -0.05073 -0.05118 -1.18922 D73 0.93965 0.00284 0.00000 -0.03489 -0.03538 0.90427 D74 0.00019 -0.00010 0.00000 -0.00647 -0.00658 -0.00639 D75 2.88968 -0.00021 0.00000 -0.10383 -0.10185 2.78783 D76 -2.88436 -0.00018 0.00000 0.15391 0.15103 -2.73333 D77 0.00514 -0.00029 0.00000 0.05655 0.05575 0.06089 D78 0.00115 0.00006 0.00000 -0.01964 -0.01989 -0.01874 D79 -1.97161 -0.00552 0.00000 -0.01574 -0.01572 -1.98733 D80 2.07319 0.00211 0.00000 0.00104 0.00097 2.07416 D81 -2.07146 -0.00198 0.00000 -0.04806 -0.04829 -2.11975 D82 2.23897 -0.00757 0.00000 -0.04416 -0.04412 2.19484 D83 0.00058 0.00007 0.00000 -0.02738 -0.02743 -0.02685 D84 1.97420 0.00554 0.00000 -0.03101 -0.03128 1.94292 D85 0.00144 -0.00005 0.00000 -0.02711 -0.02711 -0.02567 D86 -2.23695 0.00758 0.00000 -0.01033 -0.01042 -2.24737 Item Value Threshold Converged? Maximum Force 0.106269 0.000450 NO RMS Force 0.016707 0.000300 NO Maximum Displacement 0.194765 0.001800 NO RMS Displacement 0.043061 0.001200 NO Predicted change in Energy= 7.007005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337847 1.073702 0.137578 2 6 0 0.238199 0.814320 -0.838161 3 6 0 0.233923 -0.813927 -0.834879 4 6 0 1.339333 -1.074661 0.135291 5 8 0 2.218378 0.000537 0.022206 6 1 0 -0.172791 1.013842 -1.803756 7 1 0 -0.179769 -1.012416 -1.799541 8 8 0 1.560804 1.999633 0.853348 9 8 0 1.567960 -2.006362 0.841692 10 6 0 -1.373181 -1.217806 0.409384 11 6 0 -1.387645 1.287072 0.421293 12 6 0 -0.938607 0.752746 1.677281 13 6 0 -0.925514 -0.694224 1.669022 14 1 0 -1.307647 -2.306873 0.419339 15 1 0 -1.333636 2.375708 0.442162 16 1 0 -0.360478 1.395562 2.302957 17 1 0 -0.378994 -1.342809 2.316455 18 6 0 -2.538446 -0.974713 -0.539908 19 1 0 -2.398291 -1.526366 -1.452740 20 1 0 -3.443217 -1.304713 -0.048119 21 6 0 -2.535797 1.036484 -0.547894 22 1 0 -3.451567 1.374769 -0.082346 23 1 0 -2.369493 1.578806 -1.462007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492840 0.000000 3 C 2.393212 1.628256 0.000000 4 C 2.148365 2.393398 1.493701 0.000000 5 O 1.392957 2.307289 2.309980 1.393398 0.000000 6 H 2.460566 1.068220 2.108288 3.226184 3.174683 7 H 3.226062 2.106161 1.068228 2.460715 3.177411 8 O 1.191380 2.452642 3.539328 3.164797 2.262650 9 O 3.167889 3.542092 2.452029 1.191360 2.263238 10 C 3.560135 2.877924 2.072219 2.730083 3.812291 11 C 2.748513 2.110233 2.936264 3.618838 3.849395 12 C 2.766937 2.777789 3.184374 3.302448 3.643027 13 C 3.254794 3.148952 2.761909 2.761629 3.616456 14 H 4.301896 3.703079 2.485636 2.933519 4.232577 15 H 2.987443 2.558872 3.776486 4.375384 4.293554 16 H 2.770698 3.250058 3.883448 3.700018 3.714622 17 H 3.678936 3.871141 3.253657 2.789628 3.716786 18 C 4.436286 3.316527 2.792649 3.937392 4.888196 19 H 4.821637 3.578770 2.796045 4.086038 5.081390 20 H 5.343212 4.320566 3.792258 4.791592 5.810532 21 C 3.934002 2.797975 3.343311 4.465457 4.899018 22 H 4.803904 3.807851 4.351957 5.385146 5.835042 23 H 4.069173 2.788131 3.591133 4.831939 5.073695 6 7 8 9 10 6 H 0.000000 7 H 2.026274 0.000000 8 O 3.322249 4.374912 0.000000 9 O 4.376098 3.319427 4.006019 0.000000 10 C 3.364398 2.519081 4.376904 3.075552 0.000000 11 C 2.549778 3.417414 3.063946 4.445115 2.504949 12 C 3.573830 3.972396 2.912155 3.820178 2.383169 13 C 3.942621 3.562065 3.755525 2.936595 1.435699 14 H 4.154178 2.805559 5.192530 2.921952 1.091082 15 H 2.871653 4.223272 2.947591 5.270809 3.593881 16 H 4.128683 4.760410 2.481449 4.174596 3.382437 17 H 4.751048 4.134038 4.132241 2.530980 2.154287 18 C 3.338859 2.674221 5.252785 4.453727 1.522528 19 H 3.395396 2.303531 5.781448 4.607163 2.147921 20 H 4.376488 3.715241 6.063957 5.137701 2.121771 21 C 2.676098 3.363849 4.435457 5.294401 2.711066 22 H 3.720737 4.399099 5.137104 6.122217 3.359007 23 H 2.293791 3.409289 4.580960 5.802068 3.509384 11 12 13 14 15 11 C 0.000000 12 C 1.436888 0.000000 13 C 2.386614 1.447053 0.000000 14 H 3.594836 3.328645 2.075661 0.000000 15 H 1.090174 2.077396 3.331101 4.682709 0.000000 16 H 2.146509 1.067200 2.255737 4.260654 2.317386 17 H 3.394892 2.261207 1.067013 2.321824 4.272199 18 C 2.713655 3.234120 2.749472 2.051749 3.693420 19 H 3.528291 4.137881 3.550623 2.302906 4.466579 20 H 3.341119 3.671950 3.108070 2.404891 4.270387 21 C 1.523277 2.753712 3.240845 3.690789 2.054002 22 H 2.126292 3.130203 3.705262 4.289821 2.400545 23 H 2.143817 3.547526 4.129780 4.445838 2.309526 16 17 18 19 20 16 H 0.000000 17 H 2.738467 0.000000 18 C 4.294605 3.599658 0.000000 19 H 5.176447 4.279963 1.075745 0.000000 20 H 4.724651 3.870675 1.081373 1.764643 0.000000 21 C 3.603929 4.303176 2.011214 2.721369 2.560154 22 H 3.904476 4.751861 2.561877 3.376974 2.679713 23 H 4.271378 5.174427 2.720159 3.105319 3.386243 21 22 23 21 C 0.000000 22 H 1.081575 0.000000 23 H 1.075813 1.765213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.417545 1.090190 -0.284020 2 6 0 0.218762 0.793993 -1.122922 3 6 0 0.253036 -0.833773 -1.102400 4 6 0 1.469080 -1.057466 -0.264341 5 8 0 2.303707 0.035320 -0.489674 6 1 0 -0.305754 0.971880 -2.036341 7 1 0 -0.264732 -1.053813 -2.010481 8 8 0 1.700074 2.030003 0.391491 9 8 0 1.799667 -1.974673 0.420335 10 6 0 -1.189399 -1.256890 0.323940 11 6 0 -1.261057 1.247003 0.311651 12 6 0 -0.657316 0.739018 1.512524 13 6 0 -0.611377 -0.707296 1.517702 14 1 0 -1.097661 -2.344025 0.337442 15 1 0 -1.230512 2.336744 0.314905 16 1 0 -0.025892 1.402482 2.060277 17 1 0 0.021427 -1.335226 2.104029 18 6 0 -2.462049 -1.051883 -0.486261 19 1 0 -2.415573 -1.612076 -1.403458 20 1 0 -3.295860 -1.395382 0.110511 21 6 0 -2.507453 0.958609 -0.515209 22 1 0 -3.370876 1.282595 0.049893 23 1 0 -2.460785 1.492595 -1.447977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2727396 0.8568557 0.6864526 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.0667472088 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.47D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000218 0.002403 0.000476 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.400410476 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0037 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 0.025812661 0.067689757 -0.052093886 2 6 -0.068512333 -0.096311345 0.060843988 3 6 -0.070742522 0.103592467 0.062958221 4 6 0.026430119 -0.067566235 -0.051349417 5 8 -0.009122701 -0.000862835 0.037318587 6 1 0.020511020 0.041675331 0.000774190 7 1 0.020021039 -0.041777812 0.000775940 8 8 -0.002642683 -0.003301989 0.001197131 9 8 -0.003425291 0.003517351 0.001312838 10 6 0.042961008 -0.071697224 -0.043141254 11 6 0.041302096 0.062707596 -0.041781628 12 6 -0.010909458 -0.104620973 -0.019758889 13 6 -0.017105864 0.105387188 -0.015325657 14 1 0.010499516 0.002433707 0.001754717 15 1 0.013008720 -0.002407008 -0.000078775 16 1 -0.006474083 -0.003371457 0.008819800 17 1 -0.004107755 0.003799572 0.006586173 18 6 0.001570781 0.098449704 0.028908594 19 1 0.000556518 0.010401106 -0.006099441 20 1 -0.005002100 0.009157780 -0.002803370 21 6 0.000148574 -0.097408348 0.029898560 22 1 -0.004805834 -0.009063341 -0.002736315 23 1 0.000028575 -0.010422994 -0.005980107 ------------------------------------------------------------------- Cartesian Forces: Max 0.105387188 RMS 0.041757265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088518521 RMS 0.014659906 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 --- -0.01639 0.00356 0.00489 0.00713 0.00989 Eigenvalues --- 0.01193 0.01700 0.02135 0.02362 0.02638 Eigenvalues --- 0.02784 0.02962 0.03046 0.03608 0.03815 Eigenvalues --- 0.04538 0.05184 0.05726 0.05800 0.05970 Eigenvalues --- 0.06331 0.06386 0.06504 0.06688 0.07096 Eigenvalues --- 0.07249 0.08191 0.09365 0.10313 0.10446 Eigenvalues --- 0.11216 0.12393 0.13971 0.14765 0.15316 Eigenvalues --- 0.15687 0.16476 0.19692 0.20656 0.23143 Eigenvalues --- 0.24696 0.24898 0.26015 0.27426 0.27771 Eigenvalues --- 0.28188 0.30168 0.30642 0.35509 0.35510 Eigenvalues --- 0.35777 0.35782 0.35802 0.35806 0.36023 Eigenvalues --- 0.36043 0.36809 0.37107 0.37149 0.55147 Eigenvalues --- 0.65626 1.10359 1.146941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R23 R18 D64 1 0.42438 0.38881 0.27101 0.23150 -0.21214 D49 D60 D76 D8 A5 1 0.17448 -0.13160 0.13062 -0.12913 0.12809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01978 -0.01128 -0.12522 -0.01639 2 R2 0.14000 0.03644 -0.00644 0.00356 3 R3 0.00160 0.00638 -0.00067 0.00489 4 R4 0.06160 0.02028 0.00838 0.00713 5 R5 -0.01072 -0.00457 0.00064 0.00989 6 R6 -0.00909 0.42438 0.00370 0.01193 7 R7 -0.01934 -0.01082 -0.00093 0.01700 8 R8 -0.01072 -0.00417 -0.02587 0.02135 9 R9 -0.02167 0.38881 0.00250 0.02362 10 R10 0.14022 0.03584 -0.03314 0.02638 11 R11 0.00159 0.00600 -0.00174 0.02784 12 R12 -0.05761 -0.06864 0.03620 0.02962 13 R13 0.00896 -0.00143 0.04998 0.03046 14 R14 -0.02445 -0.01019 0.00167 0.03608 15 R15 -0.05521 -0.06813 0.00155 0.03815 16 R16 0.00824 -0.00109 -0.02098 0.04538 17 R17 -0.02336 -0.00861 -0.00140 0.05184 18 R18 -0.39044 0.23150 0.01516 0.05726 19 R19 -0.00299 0.00158 0.02002 0.05800 20 R20 -0.00314 0.00127 -0.06673 0.05970 21 R21 -0.00657 -0.00043 0.01594 0.06331 22 R22 -0.00018 0.00273 -0.00789 0.06386 23 R23 -0.21617 0.27101 -0.01536 0.06504 24 R24 -0.00001 0.00256 0.03662 0.06688 25 R25 -0.00652 -0.00065 -0.00264 0.07096 26 A1 -0.07546 -0.01995 -0.00179 0.07249 27 A2 0.00072 0.01681 -0.00131 0.08191 28 A3 0.08809 0.00444 -0.00335 0.09365 29 A4 0.06400 -0.01368 -0.00239 0.10313 30 A5 -0.04735 0.12809 -0.00263 0.10446 31 A6 0.01389 -0.02839 0.00122 0.11216 32 A7 -0.01290 -0.06410 -0.00109 0.12393 33 A8 -0.01676 -0.00595 0.00502 0.13971 34 A9 0.00008 -0.04652 -0.01346 0.14765 35 A10 0.06390 -0.01276 0.01483 0.15316 36 A11 -0.01340 -0.06236 0.05379 0.15687 37 A12 -0.00953 -0.00463 -0.02933 0.16476 38 A13 -0.04864 0.12689 -0.00062 0.19692 39 A14 0.01757 -0.03253 -0.00527 0.20656 40 A15 -0.00328 -0.04656 0.00184 0.23143 41 A16 -0.07489 -0.02073 -0.00937 0.24696 42 A17 0.00020 0.01513 -0.00033 0.24898 43 A18 0.08884 0.00665 -0.00006 0.26015 44 A19 0.11581 -0.06727 -0.00564 0.27426 45 A20 -0.00225 -0.02237 0.00006 0.27771 46 A21 -0.02732 -0.04471 -0.00008 0.28188 47 A22 0.04666 -0.05832 -0.01576 0.30168 48 A23 0.08283 -0.00426 -0.01412 0.30642 49 A24 -0.12049 0.08855 -0.00011 0.35509 50 A25 0.03289 -0.00880 0.00005 0.35510 51 A26 -0.00523 -0.02661 -0.00207 0.35777 52 A27 -0.02695 -0.02777 -0.00011 0.35782 53 A28 0.03811 -0.07295 0.00012 0.35802 54 A29 0.08378 -0.00422 0.00139 0.35806 55 A30 -0.11845 0.09642 -0.00010 0.36023 56 A31 0.03386 -0.01103 -0.00029 0.36043 57 A32 0.07598 -0.00600 -0.00087 0.36809 58 A33 -0.05800 -0.02223 -0.00003 0.37107 59 A34 -0.09459 -0.01887 0.00009 0.37149 60 A35 0.07687 -0.00615 0.00019 0.55147 61 A36 -0.04655 -0.01299 0.02700 0.65626 62 A37 -0.08675 -0.01237 0.00025 1.10359 63 A38 0.00177 0.01235 0.00403 1.14694 64 A39 -0.00715 -0.00646 0.000001000.00000 65 A40 0.03053 -0.02064 0.000001000.00000 66 A41 0.01585 0.00114 0.000001000.00000 67 A42 -0.00485 0.03585 0.000001000.00000 68 A43 -0.03631 -0.02736 0.000001000.00000 69 A44 0.03193 -0.02093 0.000001000.00000 70 A45 -0.00569 -0.00107 0.000001000.00000 71 A46 -0.00070 0.00800 0.000001000.00000 72 A47 -0.03543 -0.02138 0.000001000.00000 73 A48 -0.00590 0.03122 0.000001000.00000 74 A49 0.01615 0.00041 0.000001000.00000 75 D1 -0.06825 0.07341 0.000001000.00000 76 D2 -0.10460 0.06439 0.000001000.00000 77 D3 -0.07033 0.05844 0.000001000.00000 78 D4 0.14725 0.09392 0.000001000.00000 79 D5 0.11090 0.08489 0.000001000.00000 80 D6 0.14516 0.07894 0.000001000.00000 81 D7 0.07614 -0.11029 0.000001000.00000 82 D8 -0.10988 -0.12913 0.000001000.00000 83 D9 -0.00324 0.00133 0.000001000.00000 84 D10 0.01910 -0.10280 0.000001000.00000 85 D11 0.02835 -0.03670 0.000001000.00000 86 D12 -0.02306 0.10495 0.000001000.00000 87 D13 -0.00072 0.00083 0.000001000.00000 88 D14 0.00853 0.06692 0.000001000.00000 89 D15 -0.03095 0.03605 0.000001000.00000 90 D16 -0.00860 -0.06808 0.000001000.00000 91 D17 0.00065 -0.00198 0.000001000.00000 92 D18 -0.14441 0.04015 0.000001000.00000 93 D19 -0.06503 0.01907 0.000001000.00000 94 D20 -0.02614 -0.01705 0.000001000.00000 95 D21 -0.07723 0.01730 0.000001000.00000 96 D22 0.00215 -0.00378 0.000001000.00000 97 D23 0.04104 -0.03990 0.000001000.00000 98 D24 -0.09539 -0.06549 0.000001000.00000 99 D25 -0.01600 -0.08657 0.000001000.00000 100 D26 0.02289 -0.12269 0.000001000.00000 101 D27 0.07262 -0.07574 0.000001000.00000 102 D28 -0.14046 -0.09126 0.000001000.00000 103 D29 0.10583 -0.06471 0.000001000.00000 104 D30 -0.10726 -0.08023 0.000001000.00000 105 D31 0.06604 -0.06136 0.000001000.00000 106 D32 -0.14705 -0.07688 0.000001000.00000 107 D33 0.07591 -0.01590 0.000001000.00000 108 D34 -0.00273 0.00788 0.000001000.00000 109 D35 -0.04019 0.03982 0.000001000.00000 110 D36 0.14463 -0.03786 0.000001000.00000 111 D37 0.06600 -0.01409 0.000001000.00000 112 D38 0.02854 0.01786 0.000001000.00000 113 D39 0.09341 0.06312 0.000001000.00000 114 D40 0.01478 0.08690 0.000001000.00000 115 D41 -0.02268 0.11884 0.000001000.00000 116 D42 -0.07798 0.11083 0.000001000.00000 117 D43 0.10604 0.12517 0.000001000.00000 118 D44 -0.00901 0.02744 0.000001000.00000 119 D45 0.17388 0.12305 0.000001000.00000 120 D46 -0.01403 -0.03297 0.000001000.00000 121 D47 0.16885 0.06264 0.000001000.00000 122 D48 0.02146 0.07887 0.000001000.00000 123 D49 0.20435 0.17448 0.000001000.00000 124 D50 0.02113 0.01755 0.000001000.00000 125 D51 0.03708 0.02223 0.000001000.00000 126 D52 0.00782 -0.01837 0.000001000.00000 127 D53 -0.02419 -0.02256 0.000001000.00000 128 D54 -0.00825 -0.01789 0.000001000.00000 129 D55 -0.03751 -0.05849 0.000001000.00000 130 D56 0.02983 0.08179 0.000001000.00000 131 D57 0.04578 0.08646 0.000001000.00000 132 D58 0.01652 0.04586 0.000001000.00000 133 D59 0.01143 -0.01265 0.000001000.00000 134 D60 -0.19601 -0.13160 0.000001000.00000 135 D61 0.01696 0.03112 0.000001000.00000 136 D62 -0.19049 -0.08783 0.000001000.00000 137 D63 -0.02485 -0.09319 0.000001000.00000 138 D64 -0.23229 -0.21214 0.000001000.00000 139 D65 0.00282 0.03014 0.000001000.00000 140 D66 -0.02434 -0.00262 0.000001000.00000 141 D67 -0.00857 0.00195 0.000001000.00000 142 D68 0.05190 0.09572 0.000001000.00000 143 D69 0.02475 0.06296 0.000001000.00000 144 D70 0.04052 0.06753 0.000001000.00000 145 D71 -0.00762 -0.02092 0.000001000.00000 146 D72 -0.03477 -0.05368 0.000001000.00000 147 D73 -0.01900 -0.04911 0.000001000.00000 148 D74 -0.00184 -0.00290 0.000001000.00000 149 D75 -0.19272 -0.10967 0.000001000.00000 150 D76 0.21497 0.13062 0.000001000.00000 151 D77 0.02409 0.02385 0.000001000.00000 152 D78 -0.00843 -0.01854 0.000001000.00000 153 D79 -0.00449 -0.00175 0.000001000.00000 154 D80 0.01230 -0.00801 0.000001000.00000 155 D81 -0.03196 -0.03743 0.000001000.00000 156 D82 -0.02802 -0.02065 0.000001000.00000 157 D83 -0.01123 -0.02691 0.000001000.00000 158 D84 -0.01477 -0.04272 0.000001000.00000 159 D85 -0.01083 -0.02594 0.000001000.00000 160 D86 0.00595 -0.03220 0.000001000.00000 RFO step: Lambda0=1.172910553D-01 Lambda=-1.05977822D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.03409280 RMS(Int)= 0.00129928 Iteration 2 RMS(Cart)= 0.00137136 RMS(Int)= 0.00049124 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00049124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00008 0.00000 -0.00648 -0.00645 2.81460 R2 2.63231 0.01320 0.00000 0.02859 0.02844 2.66075 R3 2.25138 -0.00234 0.00000 -0.00134 -0.00134 2.25004 R4 3.07696 -0.01269 0.00000 -0.02085 -0.02123 3.05573 R5 2.01864 -0.00081 0.00000 -0.00281 -0.00281 2.01583 R6 3.98776 -0.04152 0.00000 0.17858 0.17849 4.16625 R7 2.82269 0.00032 0.00000 -0.00555 -0.00550 2.81719 R8 2.01866 -0.00069 0.00000 -0.00232 -0.00232 2.01634 R9 3.91593 -0.04157 0.00000 0.15487 0.15470 4.07063 R10 2.63314 0.01284 0.00000 0.02755 0.02734 2.66048 R11 2.25134 -0.00263 0.00000 -0.00161 -0.00161 2.24974 R12 2.71308 -0.00300 0.00000 -0.03455 -0.03431 2.67877 R13 2.06185 -0.00178 0.00000 -0.00554 -0.00554 2.05631 R14 2.87716 -0.00567 0.00000 -0.01737 -0.01738 2.85979 R15 2.71532 -0.00277 0.00000 -0.03314 -0.03279 2.68253 R16 2.06013 -0.00176 0.00000 -0.00542 -0.00542 2.05471 R17 2.87858 -0.00521 0.00000 -0.01504 -0.01509 2.86349 R18 2.73453 -0.07668 0.00000 -0.01780 -0.01705 2.71749 R19 2.01672 -0.00037 0.00000 0.00048 0.00048 2.01719 R20 2.01636 -0.00042 0.00000 0.00018 0.00018 2.01654 R21 2.03286 -0.00009 0.00000 -0.00034 -0.00034 2.03252 R22 2.04350 0.00012 0.00000 0.00090 0.00090 2.04440 R23 3.80064 -0.08852 0.00000 -0.02661 -0.02675 3.77389 R24 2.04388 0.00006 0.00000 0.00067 0.00067 2.04455 R25 2.03299 -0.00017 0.00000 -0.00060 -0.00060 2.03239 A1 1.85213 -0.00639 0.00000 -0.01961 -0.02025 1.83188 A2 2.29906 0.00367 0.00000 0.01841 0.01799 2.31705 A3 2.12967 0.00373 0.00000 0.00492 0.00449 2.13416 A4 1.74606 0.01017 0.00000 0.00570 0.00560 1.75166 A5 2.57136 -0.02920 0.00000 0.02643 0.02649 2.59784 A6 1.70975 0.01395 0.00000 0.01777 0.01778 1.72753 A7 1.75950 0.01072 0.00000 -0.01706 -0.01723 1.74228 A8 1.79343 -0.00001 0.00000 0.00101 0.00081 1.79424 A9 1.77340 0.00063 0.00000 -0.03883 -0.03884 1.73457 A10 1.74561 0.01010 0.00000 0.00652 0.00632 1.75192 A11 1.75688 0.01035 0.00000 -0.01633 -0.01637 1.74050 A12 1.77026 0.00269 0.00000 0.00920 0.00902 1.77928 A13 2.56937 -0.02906 0.00000 0.02570 0.02569 2.59506 A14 1.72129 0.01381 0.00000 0.01326 0.01329 1.73457 A15 1.77795 0.00044 0.00000 -0.03899 -0.03885 1.73910 A16 1.85403 -0.00641 0.00000 -0.02061 -0.02117 1.83286 A17 2.29648 0.00318 0.00000 0.01672 0.01639 2.31287 A18 2.13000 0.00427 0.00000 0.00752 0.00718 2.13718 A19 1.76092 0.01408 0.00000 -0.01925 -0.01954 1.74138 A20 1.78638 0.00710 0.00000 -0.00540 -0.00605 1.78033 A21 1.72484 -0.00095 0.00000 -0.03121 -0.03090 1.69395 A22 1.75999 0.00749 0.00000 -0.02790 -0.02846 1.73153 A23 1.91482 0.01101 0.00000 0.02546 0.02512 1.93995 A24 2.38540 -0.03317 0.00000 -0.01879 -0.01979 2.36561 A25 1.78342 0.01544 0.00000 0.03865 0.03802 1.82144 A26 1.76972 0.00676 0.00000 -0.00924 -0.00988 1.75984 A27 1.76906 -0.00323 0.00000 -0.02503 -0.02463 1.74443 A28 1.73568 0.00759 0.00000 -0.04018 -0.04065 1.69502 A29 1.91678 0.01132 0.00000 0.02610 0.02557 1.94236 A30 2.38989 -0.03338 0.00000 -0.01225 -0.01398 2.37590 A31 1.78625 0.01567 0.00000 0.03748 0.03662 1.82288 A32 1.94946 0.01179 0.00000 0.02626 0.02636 1.97583 A33 2.04628 0.00187 0.00000 -0.01566 -0.01821 2.02807 A34 2.21524 -0.01271 0.00000 -0.04706 -0.04862 2.16661 A35 1.94642 0.01160 0.00000 0.02587 0.02616 1.97258 A36 2.06054 0.00154 0.00000 -0.01023 -0.01223 2.04830 A37 2.22558 -0.01290 0.00000 -0.04219 -0.04353 2.18205 A38 1.92568 -0.00124 0.00000 0.00949 0.00931 1.93499 A39 1.88397 0.00207 0.00000 -0.00079 -0.00044 1.88353 A40 1.73263 0.01247 0.00000 0.02120 0.02128 1.75391 A41 1.91604 0.00524 0.00000 0.01198 0.01170 1.92774 A42 2.10513 -0.01136 0.00000 -0.00413 -0.00436 2.10077 A43 1.88396 -0.00568 0.00000 -0.03713 -0.03737 1.84659 A44 1.73450 0.01235 0.00000 0.02112 0.02121 1.75571 A45 1.88901 0.00218 0.00000 0.00492 0.00507 1.89408 A46 1.91896 -0.00119 0.00000 0.00499 0.00510 1.92406 A47 1.88593 -0.00577 0.00000 -0.03235 -0.03253 1.85340 A48 2.10328 -0.01118 0.00000 -0.00777 -0.00801 2.09527 A49 1.91660 0.00511 0.00000 0.01104 0.01073 1.92733 D1 0.52830 -0.01297 0.00000 0.02386 0.02398 0.55228 D2 -1.72280 -0.01681 0.00000 0.01278 0.01266 -1.71015 D3 2.35299 -0.00799 0.00000 0.02989 0.02995 2.38295 D4 -2.68747 0.00309 0.00000 0.08273 0.08297 -2.60450 D5 1.34462 -0.00075 0.00000 0.07165 0.07165 1.41626 D6 -0.86277 0.00807 0.00000 0.08876 0.08894 -0.77383 D7 -0.88395 0.01922 0.00000 -0.03669 -0.03678 -0.92072 D8 2.32292 0.00503 0.00000 -0.08935 -0.08887 2.23405 D9 -0.00658 -0.00016 0.00000 0.00097 0.00096 -0.00562 D10 -2.70165 0.02106 0.00000 -0.02447 -0.02431 -2.72597 D11 1.75642 0.01727 0.00000 0.01840 0.01846 1.77488 D12 2.69357 -0.02118 0.00000 0.02622 0.02608 2.71965 D13 -0.00150 0.00005 0.00000 0.00078 0.00081 -0.00069 D14 -1.82661 -0.00375 0.00000 0.04365 0.04358 -1.78303 D15 -1.76275 -0.01747 0.00000 -0.01940 -0.01940 -1.78215 D16 1.82536 0.00375 0.00000 -0.04485 -0.04467 1.78069 D17 0.00026 -0.00004 0.00000 -0.00198 -0.00190 -0.00165 D18 -0.66447 -0.02959 0.00000 -0.03673 -0.03655 -0.70102 D19 1.31061 -0.01646 0.00000 -0.01939 -0.01964 1.29097 D20 3.13873 0.00109 0.00000 0.00402 0.00381 -3.14065 D21 1.12013 -0.01533 0.00000 -0.02593 -0.02581 1.09432 D22 3.09521 -0.00220 0.00000 -0.00859 -0.00889 3.08632 D23 -1.35985 0.01535 0.00000 0.01482 0.01455 -1.34530 D24 2.93624 -0.00380 0.00000 -0.05479 -0.05452 2.88172 D25 -1.37187 0.00933 0.00000 -0.03746 -0.03760 -1.40947 D26 0.45625 0.02688 0.00000 -0.01405 -0.01415 0.44210 D27 -0.51677 0.01305 0.00000 -0.02577 -0.02589 -0.54266 D28 2.70425 -0.00249 0.00000 -0.07967 -0.07989 2.62436 D29 1.72422 0.01650 0.00000 -0.01293 -0.01272 1.71150 D30 -1.33794 0.00095 0.00000 -0.06683 -0.06672 -1.40466 D31 -2.31994 0.00527 0.00000 -0.03946 -0.03952 -2.35947 D32 0.90107 -0.01028 0.00000 -0.09336 -0.09352 0.80755 D33 -1.13277 0.01541 0.00000 0.02860 0.02856 -1.10420 D34 -3.09705 0.00222 0.00000 0.01252 0.01269 -3.08437 D35 1.36558 -0.01516 0.00000 -0.01442 -0.01433 1.35125 D36 0.64973 0.02974 0.00000 0.04037 0.04030 0.69003 D37 -1.31456 0.01656 0.00000 0.02430 0.02442 -1.29013 D38 -3.13511 -0.00083 0.00000 -0.00264 -0.00259 -3.13770 D39 -2.94115 0.00367 0.00000 0.05347 0.05350 -2.88765 D40 1.37775 -0.00951 0.00000 0.03739 0.03762 1.41537 D41 -0.44281 -0.02690 0.00000 0.01045 0.01061 -0.43220 D42 0.87922 -0.01927 0.00000 0.03698 0.03707 0.91629 D43 -2.33244 -0.00555 0.00000 0.08523 0.08493 -2.24751 D44 1.27728 -0.01012 0.00000 -0.01000 -0.00961 1.26767 D45 -1.55334 -0.00836 0.00000 0.07659 0.07715 -1.47619 D46 3.09591 -0.00467 0.00000 -0.03882 -0.03878 3.05713 D47 0.26530 -0.00291 0.00000 0.04776 0.04798 0.31327 D48 -0.83190 -0.00312 0.00000 0.06167 0.06167 -0.77022 D49 2.62067 -0.00137 0.00000 0.14826 0.14843 2.76910 D50 0.89516 0.00013 0.00000 0.02441 0.02379 0.91894 D51 2.98882 0.00704 0.00000 0.04408 0.04340 3.03222 D52 -1.33271 0.00667 0.00000 0.01199 0.01112 -1.32159 D53 3.01331 -0.00653 0.00000 -0.03900 -0.03874 2.97457 D54 -1.17621 0.00039 0.00000 -0.01933 -0.01912 -1.19534 D55 0.78544 0.00001 0.00000 -0.05141 -0.05140 0.73403 D56 -0.87819 -0.00452 0.00000 0.05517 0.05554 -0.82265 D57 1.21548 0.00239 0.00000 0.07484 0.07515 1.29063 D58 -3.10605 0.00201 0.00000 0.04276 0.04287 -3.06318 D59 -1.22649 0.00789 0.00000 0.01278 0.01224 -1.21425 D60 1.54442 0.00729 0.00000 -0.08668 -0.08731 1.45711 D61 -3.08760 0.00492 0.00000 0.03629 0.03608 -3.05152 D62 -0.31669 0.00432 0.00000 -0.06317 -0.06347 -0.38016 D63 0.82324 0.00323 0.00000 -0.07563 -0.07576 0.74748 D64 -2.68903 0.00262 0.00000 -0.17509 -0.17531 -2.86434 D65 1.31379 -0.00497 0.00000 0.00640 0.00722 1.32101 D66 -3.00322 -0.00536 0.00000 -0.01862 -0.01790 -3.02112 D67 -0.90974 0.00148 0.00000 0.00075 0.00143 -0.90831 D68 -0.74783 -0.00062 0.00000 0.08327 0.08309 -0.66475 D69 1.21834 -0.00101 0.00000 0.05826 0.05797 1.27632 D70 -2.97136 0.00583 0.00000 0.07763 0.07729 -2.89406 D71 3.12779 -0.00279 0.00000 -0.02210 -0.02242 3.10537 D72 -1.18922 -0.00318 0.00000 -0.04712 -0.04753 -1.23675 D73 0.90427 0.00366 0.00000 -0.02775 -0.02821 0.87606 D74 -0.00639 0.00040 0.00000 -0.00055 -0.00052 -0.00690 D75 2.78783 0.00231 0.00000 -0.08833 -0.08666 2.70117 D76 -2.73333 -0.00354 0.00000 0.10008 0.09827 -2.63506 D77 0.06089 -0.00163 0.00000 0.01230 0.01213 0.07302 D78 -0.01874 0.00013 0.00000 -0.01611 -0.01630 -0.03504 D79 -1.98733 -0.00566 0.00000 -0.02022 -0.02007 -2.00740 D80 2.07416 0.00227 0.00000 0.00250 0.00240 2.07656 D81 -2.11975 -0.00194 0.00000 -0.04261 -0.04274 -2.16249 D82 2.19484 -0.00773 0.00000 -0.04672 -0.04651 2.14834 D83 -0.02685 0.00020 0.00000 -0.02400 -0.02403 -0.05089 D84 1.94292 0.00585 0.00000 -0.01964 -0.01997 1.92294 D85 -0.02567 0.00006 0.00000 -0.02375 -0.02374 -0.04942 D86 -2.24737 0.00798 0.00000 -0.00103 -0.00127 -2.24864 Item Value Threshold Converged? Maximum Force 0.088519 0.000450 NO RMS Force 0.014660 0.000300 NO Maximum Displacement 0.148043 0.001800 NO RMS Displacement 0.034396 0.001200 NO Predicted change in Energy= 7.440939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380188 1.077001 0.112498 2 6 0 0.270106 0.812571 -0.844675 3 6 0 0.262852 -0.804432 -0.842160 4 6 0 1.376863 -1.076498 0.110428 5 8 0 2.270043 -0.001055 -0.056135 6 1 0 -0.178834 0.995138 -1.794958 7 1 0 -0.188624 -0.984096 -1.792099 8 8 0 1.591360 1.961553 0.881050 9 8 0 1.588496 -1.971444 0.866470 10 6 0 -1.411193 -1.240778 0.441291 11 6 0 -1.435574 1.310790 0.460345 12 6 0 -1.004810 0.746298 1.689521 13 6 0 -0.986280 -0.691560 1.677105 14 1 0 -1.305160 -2.323737 0.435751 15 1 0 -1.352056 2.394812 0.473003 16 1 0 -0.352262 1.348702 2.281760 17 1 0 -0.369414 -1.301456 2.298576 18 6 0 -2.538850 -0.969068 -0.530688 19 1 0 -2.399249 -1.520761 -1.443367 20 1 0 -3.466200 -1.256423 -0.053354 21 6 0 -2.531621 1.027909 -0.547013 22 1 0 -3.477363 1.336530 -0.121691 23 1 0 -2.341045 1.558317 -1.463001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489424 0.000000 3 C 2.387383 1.617021 0.000000 4 C 2.153502 2.388664 1.490793 0.000000 5 O 1.408007 2.298593 2.300449 1.407867 0.000000 6 H 2.464881 1.066731 2.083593 3.215954 3.164317 7 H 3.215087 2.082321 1.067003 2.465542 3.166226 8 O 1.190671 2.458454 3.519241 3.141595 2.278323 9 O 3.147202 3.523763 2.457370 1.190511 2.279942 10 C 3.643078 2.949020 2.154083 2.812421 3.916101 11 C 2.846782 2.204686 3.009208 3.705588 3.964755 12 C 2.878294 2.837595 3.228178 3.389466 3.785566 13 C 3.343049 3.193789 2.814208 2.861310 3.752939 14 H 4.345182 3.735958 2.529824 2.975682 4.291722 15 H 3.054791 2.621292 3.817426 4.430401 4.374902 16 H 2.789426 3.232549 3.843595 3.685939 3.763519 17 H 3.673840 3.841630 3.242070 2.808573 3.768612 18 C 4.467544 3.341117 2.823766 3.969304 4.928255 19 H 4.842853 3.595598 2.821588 4.107392 5.102568 20 H 5.381436 4.343606 3.838273 4.849171 5.872005 21 C 3.967318 2.825711 3.354648 4.487427 4.935149 22 H 4.870113 3.852371 4.369439 5.425872 5.901365 23 H 4.069574 2.785062 3.570477 4.820868 5.066857 6 7 8 9 10 6 H 0.000000 7 H 1.979260 0.000000 8 O 3.350905 4.357857 0.000000 9 O 4.359731 3.346790 3.933024 0.000000 10 C 3.393942 2.559022 4.411762 3.116534 0.000000 11 C 2.601043 3.448897 3.124550 4.481405 2.551756 12 C 3.589672 3.972669 2.978350 3.845616 2.381533 13 C 3.943620 3.571724 3.783774 2.987424 1.417543 14 H 4.154468 2.829242 5.191515 2.946671 1.088152 15 H 2.911904 4.230991 3.002985 5.278811 3.636210 16 H 4.095694 4.697345 2.472901 4.097921 3.348742 17 H 4.697626 4.106949 4.062172 2.516590 2.130374 18 C 3.320567 2.667386 5.257393 4.471218 1.513333 19 H 3.373960 2.301410 5.783977 4.630396 2.146294 20 H 4.348504 3.720202 6.066910 5.187223 2.113758 21 C 2.663465 3.329870 4.462065 5.288611 2.716440 22 H 3.714386 4.357909 5.204623 6.130422 3.350899 23 H 2.258877 3.347400 4.595757 5.772949 3.510824 11 12 13 14 15 11 C 0.000000 12 C 1.419535 0.000000 13 C 2.385744 1.438032 0.000000 14 H 3.636950 3.329755 2.075246 0.000000 15 H 1.087308 2.078002 3.333069 4.718929 0.000000 16 H 2.119564 1.067453 2.220419 4.219310 2.316362 17 H 3.367435 2.228895 1.067109 2.321809 4.238006 18 C 2.719765 3.197669 2.713270 2.071503 3.705613 19 H 3.545486 4.110839 3.524400 2.317949 4.483391 20 H 3.313294 3.620352 3.076290 2.459366 4.251844 21 C 1.515293 2.722598 3.208014 3.701833 2.073699 22 H 2.123284 3.121279 3.681618 4.292641 2.447560 23 H 2.140189 3.518990 4.093605 4.443947 2.329363 16 17 18 19 20 16 H 0.000000 17 H 2.650267 0.000000 18 C 4.250069 3.580736 0.000000 19 H 5.128405 4.262683 1.075563 0.000000 20 H 4.683593 3.888918 1.081850 1.772116 0.000000 21 C 3.585313 4.265965 1.997058 2.704938 2.517005 22 H 3.942459 4.740887 2.522671 3.327652 2.593878 23 H 4.245283 5.120068 2.701113 3.079691 3.343029 21 22 23 21 C 0.000000 22 H 1.081931 0.000000 23 H 1.075493 1.771869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.461810 1.091125 -0.279591 2 6 0 0.272890 0.793642 -1.125971 3 6 0 0.299643 -0.823049 -1.107183 4 6 0 1.503239 -1.061895 -0.260558 5 8 0 2.354308 0.029086 -0.520429 6 1 0 -0.266609 0.956253 -2.031738 7 1 0 -0.234791 -1.022619 -2.008874 8 8 0 1.725384 1.988524 0.457227 9 8 0 1.803232 -1.943658 0.480936 10 6 0 -1.237654 -1.277706 0.331593 11 6 0 -1.313380 1.272924 0.328223 12 6 0 -0.757940 0.731351 1.517031 13 6 0 -0.710655 -0.705903 1.516811 14 1 0 -1.110030 -2.358336 0.326597 15 1 0 -1.251682 2.358465 0.322539 16 1 0 -0.065610 1.353409 2.039696 17 1 0 -0.025816 -1.296195 2.083621 18 6 0 -2.456639 -1.039712 -0.533054 19 1 0 -2.391467 -1.599036 -1.449430 20 1 0 -3.329120 -1.339899 0.031802 21 6 0 -2.492635 0.956693 -0.569257 22 1 0 -3.400721 1.251357 -0.060210 23 1 0 -2.399610 1.480158 -1.504144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2733378 0.8315041 0.6775861 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6117920644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.70D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000858 0.010478 0.001284 Ang= -1.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.394656729 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0036 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 0.019526603 0.055894727 -0.045223572 2 6 -0.054287631 -0.111072064 0.048531369 3 6 -0.056403304 0.116913509 0.050790718 4 6 0.020818461 -0.055873417 -0.045501896 5 8 -0.009210719 -0.001131375 0.039278625 6 1 0.017030179 0.045285290 0.001184743 7 1 0.016520292 -0.045276885 0.001144410 8 8 -0.001329796 -0.002457060 -0.001008307 9 8 -0.001837278 0.002882368 -0.000678771 10 6 0.033170375 -0.064868858 -0.028584327 11 6 0.030924466 0.056127516 -0.026562262 12 6 -0.003120505 -0.081017127 -0.028701747 13 6 -0.010560164 0.082230258 -0.022436975 14 1 0.008871192 0.002222814 0.001381523 15 1 0.011565398 -0.002215257 -0.000395340 16 1 -0.008576862 -0.000904974 0.011572089 17 1 -0.005729452 0.001776487 0.008230929 18 6 0.001387124 0.096285051 0.026964318 19 1 0.000024892 0.009575769 -0.005664051 20 1 -0.003841508 0.007158790 -0.003804420 21 6 -0.000598703 -0.094897580 0.028158823 22 1 -0.003397732 -0.007271334 -0.003198436 23 1 -0.000945328 -0.009366648 -0.005477442 ------------------------------------------------------------------- Cartesian Forces: Max 0.116913509 RMS 0.038260359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084151355 RMS 0.012975565 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 --- -0.03660 0.00361 0.00536 0.00702 0.00970 Eigenvalues --- 0.01244 0.01728 0.02124 0.02261 0.02616 Eigenvalues --- 0.02707 0.02901 0.03064 0.03633 0.03847 Eigenvalues --- 0.04531 0.05319 0.05869 0.05941 0.06238 Eigenvalues --- 0.06337 0.06346 0.06692 0.06959 0.07288 Eigenvalues --- 0.07400 0.08335 0.09550 0.10195 0.10418 Eigenvalues --- 0.11121 0.12072 0.13851 0.14337 0.14930 Eigenvalues --- 0.15266 0.16642 0.19854 0.20491 0.23202 Eigenvalues --- 0.24619 0.24993 0.26047 0.27400 0.27655 Eigenvalues --- 0.28283 0.29989 0.30524 0.35509 0.35510 Eigenvalues --- 0.35776 0.35782 0.35802 0.35806 0.36023 Eigenvalues --- 0.36043 0.36600 0.37107 0.37135 0.54817 Eigenvalues --- 0.65666 1.10359 1.146881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 D64 D49 1 0.47857 0.43492 0.23455 -0.21875 0.18432 R23 D63 D8 D68 D43 1 0.17353 -0.12132 -0.11830 0.11787 0.11598 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01788 -0.01361 -0.09031 -0.03660 2 R2 0.13345 0.03414 -0.00596 0.00361 3 R3 0.00082 0.00472 0.00099 0.00536 4 R4 0.03835 -0.05398 -0.00609 0.00702 5 R5 -0.00939 -0.00485 0.00034 0.00970 6 R6 0.00694 0.47857 0.00423 0.01244 7 R7 -0.01723 -0.01136 -0.02397 0.01728 8 R8 -0.00922 -0.00442 0.01218 0.02124 9 R9 -0.01015 0.43492 0.00362 0.02261 10 R10 0.13295 0.03196 0.05752 0.02616 11 R11 0.00072 0.00429 0.00674 0.02707 12 R12 -0.05493 -0.10140 -0.01724 0.02901 13 R13 0.00524 -0.00135 -0.05279 0.03064 14 R14 -0.02574 -0.01172 0.00186 0.03633 15 R15 -0.05191 -0.10372 0.00118 0.03847 16 R16 0.00471 -0.00090 -0.01784 0.04531 17 R17 -0.02372 -0.01146 -0.00205 0.05319 18 R18 -0.35916 0.23455 0.01480 0.05869 19 R19 -0.00220 0.00460 0.00663 0.05941 20 R20 -0.00242 0.00370 -0.03711 0.06238 21 R21 -0.00530 -0.00063 0.04678 0.06337 22 R22 0.00016 0.00163 -0.02049 0.06346 23 R23 -0.23826 0.17353 -0.01339 0.06692 24 R24 0.00021 0.00135 0.04392 0.06959 25 R25 -0.00534 -0.00072 -0.00287 0.07288 26 A1 -0.06773 -0.01920 -0.00430 0.07400 27 A2 -0.00202 0.01297 0.00404 0.08335 28 A3 0.07245 0.00677 0.00236 0.09550 29 A4 0.06594 -0.00252 -0.00284 0.10195 30 A5 -0.06343 0.11195 -0.00084 0.10418 31 A6 0.02676 -0.04493 -0.00066 0.11121 32 A7 -0.00763 -0.03846 -0.00056 0.12072 33 A8 -0.00933 -0.00062 -0.00567 0.13851 34 A9 -0.00474 -0.05199 -0.01803 0.14337 35 A10 0.06601 -0.00146 0.05022 0.14930 36 A11 -0.00751 -0.03736 0.01723 0.15266 37 A12 0.00034 -0.00025 -0.01466 0.16642 38 A13 -0.06485 0.10910 -0.00057 0.19854 39 A14 0.02793 -0.04539 -0.00196 0.20491 40 A15 -0.00743 -0.05095 0.00811 0.23202 41 A16 -0.06747 -0.01916 -0.01772 0.24619 42 A17 -0.00255 0.01215 0.00051 0.24993 43 A18 0.07449 0.00792 0.00030 0.26047 44 A19 0.11306 -0.07001 -0.00610 0.27400 45 A20 -0.00466 -0.03534 -0.00016 0.27655 46 A21 -0.02568 -0.05243 -0.00047 0.28283 47 A22 0.03309 -0.05561 -0.02272 0.29989 48 A23 0.08728 0.00090 0.01506 0.30524 49 A24 -0.13215 0.07314 -0.00018 0.35509 50 A25 0.05105 0.00641 0.00000 0.35510 51 A26 -0.00908 -0.04118 -0.00162 0.35776 52 A27 -0.02514 -0.03582 -0.00008 0.35782 53 A28 0.02210 -0.06976 0.00008 0.35802 54 A29 0.08853 -0.00152 0.00064 0.35806 55 A30 -0.12977 0.08157 -0.00009 0.36023 56 A31 0.05135 0.00340 -0.00008 0.36043 57 A32 0.08130 -0.00401 -0.00036 0.36600 58 A33 -0.06354 -0.01524 -0.00011 0.37107 59 A34 -0.10689 -0.02732 0.00114 0.37135 60 A35 0.08206 -0.00200 0.00066 0.54817 61 A36 -0.05068 -0.00595 0.01458 0.65666 62 A37 -0.09799 -0.02225 0.00019 1.10359 63 A38 0.00264 0.01410 0.00096 1.14688 64 A39 -0.00443 -0.00613 0.000001000.00000 65 A40 0.04334 -0.00442 0.000001000.00000 66 A41 0.01628 0.00258 0.000001000.00000 67 A42 -0.01378 0.02221 0.000001000.00000 68 A43 -0.04344 -0.03226 0.000001000.00000 69 A44 0.04491 -0.00660 0.000001000.00000 70 A45 -0.00253 -0.00293 0.000001000.00000 71 A46 0.00010 0.01143 0.000001000.00000 72 A47 -0.04131 -0.02565 0.000001000.00000 73 A48 -0.01587 0.01938 0.000001000.00000 74 A49 0.01625 0.00170 0.000001000.00000 75 D1 -0.07256 0.06435 0.000001000.00000 76 D2 -0.10304 -0.01312 0.000001000.00000 77 D3 -0.06207 0.05277 0.000001000.00000 78 D4 0.13988 0.10688 0.000001000.00000 79 D5 0.10941 0.02942 0.000001000.00000 80 D6 0.15037 0.09531 0.000001000.00000 81 D7 0.08613 -0.08125 0.000001000.00000 82 D8 -0.09773 -0.11830 0.000001000.00000 83 D9 -0.00225 -0.00253 0.000001000.00000 84 D10 0.03436 -0.11333 0.000001000.00000 85 D11 0.04395 -0.05054 0.000001000.00000 86 D12 -0.03690 0.11066 0.000001000.00000 87 D13 -0.00030 -0.00014 0.000001000.00000 88 D14 0.00930 0.06265 0.000001000.00000 89 D15 -0.04604 0.04556 0.000001000.00000 90 D16 -0.00943 -0.06524 0.000001000.00000 91 D17 0.00016 -0.00245 0.000001000.00000 92 D18 -0.15850 0.03423 0.000001000.00000 93 D19 -0.07484 0.01086 0.000001000.00000 94 D20 -0.02160 -0.00735 0.000001000.00000 95 D21 -0.08421 0.01937 0.000001000.00000 96 D22 -0.00055 -0.00401 0.000001000.00000 97 D23 0.05269 -0.02221 0.000001000.00000 98 D24 -0.09554 -0.03509 0.000001000.00000 99 D25 -0.01188 -0.05846 0.000001000.00000 100 D26 0.04136 -0.07667 0.000001000.00000 101 D27 0.07530 -0.06041 0.000001000.00000 102 D28 -0.13367 -0.10281 0.000001000.00000 103 D29 0.10429 0.01518 0.000001000.00000 104 D30 -0.10468 -0.02722 0.000001000.00000 105 D31 0.05423 -0.04937 0.000001000.00000 106 D32 -0.15473 -0.09178 0.000001000.00000 107 D33 0.08406 -0.01421 0.000001000.00000 108 D34 0.00104 0.00784 0.000001000.00000 109 D35 -0.05200 0.02165 0.000001000.00000 110 D36 0.16022 -0.02735 0.000001000.00000 111 D37 0.07720 -0.00530 0.000001000.00000 112 D38 0.02417 0.00851 0.000001000.00000 113 D39 0.09371 0.03780 0.000001000.00000 114 D40 0.01069 0.05985 0.000001000.00000 115 D41 -0.04234 0.07366 0.000001000.00000 116 D42 -0.08732 0.07881 0.000001000.00000 117 D43 0.09408 0.11598 0.000001000.00000 118 D44 -0.02080 0.02938 0.000001000.00000 119 D45 0.15806 0.10547 0.000001000.00000 120 D46 -0.02497 -0.04445 0.000001000.00000 121 D47 0.15389 0.03164 0.000001000.00000 122 D48 0.03100 0.10823 0.000001000.00000 123 D49 0.20986 0.18432 0.000001000.00000 124 D50 0.03130 0.01876 0.000001000.00000 125 D51 0.05011 0.02659 0.000001000.00000 126 D52 0.01896 -0.01263 0.000001000.00000 127 D53 -0.03036 -0.05387 0.000001000.00000 128 D54 -0.01155 -0.04604 0.000001000.00000 129 D55 -0.04270 -0.08526 0.000001000.00000 130 D56 0.03817 0.08864 0.000001000.00000 131 D57 0.05697 0.09647 0.000001000.00000 132 D58 0.02582 0.05725 0.000001000.00000 133 D59 0.02048 -0.01360 0.000001000.00000 134 D60 -0.18107 -0.11103 0.000001000.00000 135 D61 0.02570 0.04561 0.000001000.00000 136 D62 -0.17586 -0.05182 0.000001000.00000 137 D63 -0.03809 -0.12132 0.000001000.00000 138 D64 -0.23965 -0.21875 0.000001000.00000 139 D65 -0.00165 0.01898 0.000001000.00000 140 D66 -0.02874 -0.01320 0.000001000.00000 141 D67 -0.01030 -0.00595 0.000001000.00000 142 D68 0.06336 0.11787 0.000001000.00000 143 D69 0.03626 0.08569 0.000001000.00000 144 D70 0.05470 0.09294 0.000001000.00000 145 D71 -0.01217 -0.03824 0.000001000.00000 146 D72 -0.03926 -0.07042 0.000001000.00000 147 D73 -0.02082 -0.06317 0.000001000.00000 148 D74 -0.00062 -0.00215 0.000001000.00000 149 D75 -0.17804 -0.08019 0.000001000.00000 150 D76 0.19976 0.09973 0.000001000.00000 151 D77 0.02234 0.02168 0.000001000.00000 152 D78 -0.01296 -0.01740 0.000001000.00000 153 D79 -0.01444 -0.00322 0.000001000.00000 154 D80 0.01354 0.00307 0.000001000.00000 155 D81 -0.04325 -0.04507 0.000001000.00000 156 D82 -0.04474 -0.03090 0.000001000.00000 157 D83 -0.01675 -0.02461 0.000001000.00000 158 D84 -0.01495 -0.03591 0.000001000.00000 159 D85 -0.01643 -0.02173 0.000001000.00000 160 D86 0.01155 -0.01545 0.000001000.00000 RFO step: Lambda0=7.384289101D-02 Lambda=-1.08925493D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02798206 RMS(Int)= 0.00083575 Iteration 2 RMS(Cart)= 0.00084179 RMS(Int)= 0.00040669 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00040669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81460 0.00005 0.00000 -0.00614 -0.00611 2.80849 R2 2.66075 0.00656 0.00000 0.01638 0.01621 2.67696 R3 2.25004 -0.00271 0.00000 -0.00219 -0.00219 2.24785 R4 3.05573 -0.02462 0.00000 -0.07501 -0.07547 2.98026 R5 2.01583 -0.00047 0.00000 -0.00194 -0.00194 2.01389 R6 4.16625 -0.03213 0.00000 0.16235 0.16221 4.32846 R7 2.81719 0.00060 0.00000 -0.00401 -0.00396 2.81323 R8 2.01634 -0.00039 0.00000 -0.00157 -0.00157 2.01477 R9 4.07063 -0.03244 0.00000 0.13973 0.13958 4.21020 R10 2.66048 0.00561 0.00000 0.01438 0.01423 2.67471 R11 2.24974 -0.00292 0.00000 -0.00240 -0.00240 2.24733 R12 2.67877 -0.00807 0.00000 -0.04815 -0.04790 2.63086 R13 2.05631 -0.00135 0.00000 -0.00388 -0.00388 2.05243 R14 2.85979 -0.00438 0.00000 -0.01321 -0.01318 2.84660 R15 2.68253 -0.00841 0.00000 -0.04948 -0.04922 2.63331 R16 2.05471 -0.00132 0.00000 -0.00371 -0.00371 2.05100 R17 2.86349 -0.00410 0.00000 -0.01260 -0.01260 2.85089 R18 2.71749 -0.05854 0.00000 -0.01043 -0.00982 2.70766 R19 2.01719 0.00067 0.00000 0.00281 0.00281 2.02001 R20 2.01654 0.00047 0.00000 0.00213 0.00213 2.01868 R21 2.03252 -0.00010 0.00000 -0.00038 -0.00038 2.03214 R22 2.04440 -0.00029 0.00000 -0.00041 -0.00041 2.04399 R23 3.77389 -0.08415 0.00000 -0.10337 -0.10331 3.67058 R24 2.04455 -0.00036 0.00000 -0.00067 -0.00067 2.04389 R25 2.03239 -0.00012 0.00000 -0.00044 -0.00044 2.03194 A1 1.83188 -0.00324 0.00000 -0.01127 -0.01149 1.82039 A2 2.31705 0.00142 0.00000 0.00796 0.00734 2.32439 A3 2.13416 0.00200 0.00000 0.00406 0.00345 2.13760 A4 1.75166 0.00936 0.00000 0.01296 0.01296 1.76463 A5 2.59784 -0.02638 0.00000 0.00375 0.00280 2.60064 A6 1.72753 0.01000 0.00000 -0.00101 -0.00117 1.72637 A7 1.74228 0.01050 0.00000 0.01087 0.01073 1.75301 A8 1.79424 0.00156 0.00000 0.00630 0.00612 1.80036 A9 1.73457 0.00141 0.00000 -0.03171 -0.03162 1.70294 A10 1.75192 0.00928 0.00000 0.01372 0.01376 1.76568 A11 1.74050 0.01030 0.00000 0.01100 0.01098 1.75148 A12 1.77928 0.00355 0.00000 0.01121 0.01102 1.79030 A13 2.59506 -0.02642 0.00000 0.00179 0.00080 2.59586 A14 1.73457 0.01006 0.00000 -0.00152 -0.00172 1.73286 A15 1.73910 0.00122 0.00000 -0.03119 -0.03121 1.70789 A16 1.83286 -0.00320 0.00000 -0.01133 -0.01156 1.82130 A17 2.31287 0.00133 0.00000 0.00761 0.00698 2.31985 A18 2.13718 0.00217 0.00000 0.00499 0.00436 2.14155 A19 1.74138 0.01039 0.00000 -0.01542 -0.01544 1.72594 A20 1.78033 0.00268 0.00000 -0.01889 -0.01973 1.76059 A21 1.69395 0.00027 0.00000 -0.02685 -0.02651 1.66743 A22 1.73153 0.00688 0.00000 -0.01950 -0.02032 1.71121 A23 1.93995 0.00954 0.00000 0.02477 0.02434 1.96428 A24 2.36561 -0.02794 0.00000 -0.02509 -0.02646 2.33915 A25 1.82144 0.01460 0.00000 0.04257 0.04213 1.86357 A26 1.75984 0.00221 0.00000 -0.02327 -0.02414 1.73570 A27 1.74443 -0.00171 0.00000 -0.02312 -0.02271 1.72172 A28 1.69502 0.00693 0.00000 -0.02796 -0.02863 1.66639 A29 1.94236 0.00968 0.00000 0.02338 0.02279 1.96515 A30 2.37590 -0.02793 0.00000 -0.01956 -0.02151 2.35440 A31 1.82288 0.01474 0.00000 0.04118 0.04056 1.86344 A32 1.97583 0.00963 0.00000 0.02162 0.02206 1.99788 A33 2.02807 0.00311 0.00000 -0.00396 -0.00474 2.02333 A34 2.16661 -0.01030 0.00000 -0.03974 -0.04000 2.12661 A35 1.97258 0.00945 0.00000 0.02272 0.02317 1.99575 A36 2.04830 0.00235 0.00000 -0.00120 -0.00189 2.04641 A37 2.18205 -0.01070 0.00000 -0.03783 -0.03808 2.14397 A38 1.93499 -0.00078 0.00000 0.00873 0.00873 1.94373 A39 1.88353 0.00197 0.00000 -0.00003 0.00036 1.88389 A40 1.75391 0.01208 0.00000 0.03062 0.03092 1.78482 A41 1.92774 0.00399 0.00000 0.00826 0.00783 1.93558 A42 2.10077 -0.01136 0.00000 -0.01556 -0.01598 2.08479 A43 1.84659 -0.00450 0.00000 -0.03057 -0.03095 1.81564 A44 1.75571 0.01200 0.00000 0.02910 0.02936 1.78507 A45 1.89408 0.00168 0.00000 0.00203 0.00226 1.89635 A46 1.92406 -0.00054 0.00000 0.00690 0.00704 1.93109 A47 1.85340 -0.00456 0.00000 -0.02680 -0.02716 1.82624 A48 2.09527 -0.01118 0.00000 -0.01665 -0.01700 2.07828 A49 1.92733 0.00389 0.00000 0.00753 0.00713 1.93445 D1 0.55228 -0.01170 0.00000 0.01000 0.01020 0.56248 D2 -1.71015 -0.01722 0.00000 -0.05314 -0.05328 -1.76343 D3 2.38295 -0.00578 0.00000 0.01906 0.01907 2.40201 D4 -2.60450 0.00255 0.00000 0.06879 0.06897 -2.53553 D5 1.41626 -0.00297 0.00000 0.00565 0.00549 1.42175 D6 -0.77383 0.00846 0.00000 0.07784 0.07783 -0.69600 D7 -0.92072 0.01944 0.00000 -0.00333 -0.00354 -0.92426 D8 2.23405 0.00706 0.00000 -0.05444 -0.05440 2.17966 D9 -0.00562 -0.00029 0.00000 -0.00246 -0.00247 -0.00809 D10 -2.72597 0.01811 0.00000 -0.02530 -0.02540 -2.75137 D11 1.77488 0.01344 0.00000 0.00205 0.00200 1.77688 D12 2.71965 -0.01837 0.00000 0.02257 0.02265 2.74230 D13 -0.00069 0.00003 0.00000 -0.00028 -0.00028 -0.00098 D14 -1.78303 -0.00464 0.00000 0.02708 0.02712 -1.75591 D15 -1.78215 -0.01371 0.00000 -0.00638 -0.00629 -1.78844 D16 1.78069 0.00469 0.00000 -0.02922 -0.02923 1.75147 D17 -0.00165 0.00003 0.00000 -0.00186 -0.00182 -0.00347 D18 -0.70102 -0.02470 0.00000 -0.03159 -0.03147 -0.73249 D19 1.29097 -0.01436 0.00000 -0.02005 -0.02001 1.27096 D20 -3.14065 0.00206 0.00000 0.01213 0.01201 -3.12863 D21 1.09432 -0.01187 0.00000 -0.01694 -0.01687 1.07745 D22 3.08632 -0.00153 0.00000 -0.00540 -0.00541 3.08090 D23 -1.34530 0.01488 0.00000 0.02678 0.02661 -1.31869 D24 2.88172 -0.00013 0.00000 -0.01269 -0.01290 2.86882 D25 -1.40947 0.01021 0.00000 -0.00115 -0.00145 -1.41091 D26 0.44210 0.02662 0.00000 0.03103 0.03058 0.47268 D27 -0.54266 0.01192 0.00000 -0.00620 -0.00641 -0.54906 D28 2.62436 -0.00215 0.00000 -0.06563 -0.06579 2.55857 D29 1.71150 0.01700 0.00000 0.05510 0.05521 1.76671 D30 -1.40466 0.00292 0.00000 -0.00432 -0.00418 -1.40884 D31 -2.35947 0.00392 0.00000 -0.02047 -0.02048 -2.37995 D32 0.80755 -0.01016 0.00000 -0.07990 -0.07987 0.72769 D33 -1.10420 0.01214 0.00000 0.02200 0.02203 -1.08218 D34 -3.08437 0.00146 0.00000 0.00802 0.00798 -3.07639 D35 1.35125 -0.01480 0.00000 -0.02687 -0.02681 1.32444 D36 0.69003 0.02517 0.00000 0.03840 0.03840 0.72843 D37 -1.29013 0.01449 0.00000 0.02441 0.02435 -1.26578 D38 -3.13770 -0.00178 0.00000 -0.01047 -0.01043 3.13505 D39 -2.88765 0.00028 0.00000 0.01594 0.01630 -2.87135 D40 1.41537 -0.01040 0.00000 0.00195 0.00225 1.41762 D41 -0.43220 -0.02666 0.00000 -0.03293 -0.03254 -0.46473 D42 0.91629 -0.01962 0.00000 0.00112 0.00135 0.91765 D43 -2.24751 -0.00733 0.00000 0.05311 0.05311 -2.19439 D44 1.26767 -0.00873 0.00000 -0.00621 -0.00539 1.26228 D45 -1.47619 -0.00870 0.00000 0.04112 0.04183 -1.43436 D46 3.05713 -0.00434 0.00000 -0.03699 -0.03683 3.02030 D47 0.31327 -0.00432 0.00000 0.01034 0.01039 0.32366 D48 -0.77022 -0.00216 0.00000 0.06770 0.06774 -0.70249 D49 2.76910 -0.00214 0.00000 0.11503 0.11496 2.88406 D50 0.91894 0.00096 0.00000 0.02034 0.01984 0.93878 D51 3.03222 0.00665 0.00000 0.03579 0.03514 3.06736 D52 -1.32159 0.00735 0.00000 0.01490 0.01405 -1.30754 D53 2.97457 -0.00636 0.00000 -0.05205 -0.05175 2.92282 D54 -1.19534 -0.00068 0.00000 -0.03660 -0.03645 -1.23178 D55 0.73403 0.00002 0.00000 -0.05749 -0.05754 0.67650 D56 -0.82265 -0.00435 0.00000 0.04534 0.04575 -0.77690 D57 1.29063 0.00134 0.00000 0.06079 0.06105 1.35168 D58 -3.06318 0.00203 0.00000 0.03991 0.03996 -3.02323 D59 -1.21425 0.00652 0.00000 0.00783 0.00696 -1.20729 D60 1.45711 0.00824 0.00000 -0.04605 -0.04676 1.41035 D61 -3.05152 0.00447 0.00000 0.03712 0.03689 -3.01464 D62 -0.38016 0.00619 0.00000 -0.01676 -0.01684 -0.39700 D63 0.74748 0.00237 0.00000 -0.07671 -0.07675 0.67073 D64 -2.86434 0.00409 0.00000 -0.13059 -0.13047 -2.99481 D65 1.32101 -0.00581 0.00000 -0.00416 -0.00330 1.31771 D66 -3.02112 -0.00512 0.00000 -0.02054 -0.01985 -3.04097 D67 -0.90831 0.00040 0.00000 -0.00577 -0.00521 -0.91352 D68 -0.66475 -0.00092 0.00000 0.07712 0.07711 -0.58764 D69 1.27632 -0.00023 0.00000 0.06074 0.06055 1.33687 D70 -2.89406 0.00529 0.00000 0.07551 0.07519 -2.81887 D71 3.10537 -0.00289 0.00000 -0.02897 -0.02912 3.07625 D72 -1.23675 -0.00219 0.00000 -0.04535 -0.04568 -1.28243 D73 0.87606 0.00333 0.00000 -0.03058 -0.03104 0.84502 D74 -0.00690 0.00074 0.00000 0.00102 0.00106 -0.00584 D75 2.70117 0.00475 0.00000 -0.03914 -0.03827 2.66290 D76 -2.63506 -0.00597 0.00000 0.04670 0.04584 -2.58921 D77 0.07302 -0.00196 0.00000 0.00654 0.00651 0.07952 D78 -0.03504 -0.00003 0.00000 -0.01156 -0.01165 -0.04669 D79 -2.00740 -0.00511 0.00000 -0.01652 -0.01628 -2.02368 D80 2.07656 0.00240 0.00000 0.01080 0.01068 2.08724 D81 -2.16249 -0.00212 0.00000 -0.03848 -0.03844 -2.20093 D82 2.14834 -0.00720 0.00000 -0.04344 -0.04307 2.10526 D83 -0.05089 0.00030 0.00000 -0.01612 -0.01611 -0.06700 D84 1.92294 0.00529 0.00000 -0.00957 -0.00991 1.91303 D85 -0.04942 0.00021 0.00000 -0.01452 -0.01455 -0.06397 D86 -2.24864 0.00772 0.00000 0.01279 0.01241 -2.23623 Item Value Threshold Converged? Maximum Force 0.084151 0.000450 NO RMS Force 0.012976 0.000300 NO Maximum Displacement 0.115378 0.001800 NO RMS Displacement 0.028140 0.001200 NO Predicted change in Energy=-1.348577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406315 1.074657 0.099393 2 6 0 0.302362 0.793766 -0.855150 3 6 0 0.293055 -0.783289 -0.853276 4 6 0 1.402944 -1.077009 0.094400 5 8 0 2.307863 -0.002961 -0.081352 6 1 0 -0.167149 0.988541 -1.791819 7 1 0 -0.179979 -0.973211 -1.789698 8 8 0 1.587725 1.930927 0.904889 9 8 0 1.584322 -1.947260 0.884370 10 6 0 -1.439742 -1.256623 0.464717 11 6 0 -1.473677 1.327070 0.489381 12 6 0 -1.042808 0.744094 1.679467 13 6 0 -1.020112 -0.688482 1.664438 14 1 0 -1.297918 -2.333178 0.441693 15 1 0 -1.360406 2.406486 0.488861 16 1 0 -0.342111 1.313300 2.251886 17 1 0 -0.356211 -1.263748 2.272250 18 6 0 -2.540975 -0.942171 -0.513814 19 1 0 -2.411976 -1.481186 -1.435349 20 1 0 -3.483443 -1.195368 -0.047369 21 6 0 -2.532520 1.000088 -0.534279 22 1 0 -3.497709 1.281798 -0.135703 23 1 0 -2.336480 1.512074 -1.459276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486190 0.000000 3 C 2.366197 1.577084 0.000000 4 C 2.151674 2.369119 1.488696 0.000000 5 O 1.416586 2.292503 2.294391 1.415396 0.000000 6 H 2.461684 1.065705 2.057191 3.207727 3.167721 7 H 3.206050 2.056269 1.066170 2.462974 3.170045 8 O 1.189510 2.458258 3.483430 3.120692 2.287180 9 O 3.127276 3.490354 2.457968 1.189238 2.288324 10 C 3.697075 2.996843 2.227943 2.872326 3.989285 11 C 2.917217 2.290522 3.062300 3.769689 4.049044 12 C 2.933276 2.869883 3.245337 3.436649 3.858182 13 C 3.383130 3.208476 2.841175 2.913275 3.820096 14 H 4.363873 3.744393 2.571049 2.998872 4.324944 15 H 3.095189 2.678064 3.835352 4.463903 4.425694 16 H 2.783373 3.215421 3.800151 3.662449 3.768142 17 H 3.646360 3.801014 3.228203 2.805803 3.771778 18 C 4.474898 3.348814 2.858706 3.992819 4.957859 19 H 4.844286 3.588826 2.853605 4.130025 5.127898 20 H 5.392984 4.352182 3.883456 4.889876 5.912885 21 C 3.990178 2.860434 3.356496 4.494157 4.963925 22 H 4.914023 3.898246 4.376001 5.443649 5.946278 23 H 4.077903 2.800790 3.542652 4.806303 5.075818 6 7 8 9 10 6 H 0.000000 7 H 1.961795 0.000000 8 O 3.352598 4.338156 0.000000 9 O 4.341493 3.348457 3.878243 0.000000 10 C 3.428150 2.598020 4.418120 3.130183 0.000000 11 C 2.650564 3.486997 3.147931 4.497622 2.584034 12 C 3.588364 3.965944 2.988017 3.844135 2.374035 13 C 3.935183 3.566223 3.773464 2.996014 1.392194 14 H 4.159451 2.842253 5.169534 2.941463 1.086101 15 H 2.938696 4.243535 3.015080 5.270953 3.664047 16 H 4.060496 4.646377 2.433131 4.026473 3.317118 17 H 4.650291 4.076136 3.981772 2.481747 2.107431 18 C 3.316022 2.683868 5.226239 4.470256 1.506358 19 H 3.356467 2.316336 5.754723 4.644213 2.146140 20 H 4.337092 3.741382 6.033015 5.207275 2.107771 21 C 2.678903 3.317294 4.462520 5.258118 2.699056 22 H 3.731132 4.339135 5.231237 6.106913 3.322546 23 H 2.256251 3.307010 4.600446 5.729952 3.488778 11 12 13 14 15 11 C 0.000000 12 C 1.393490 0.000000 13 C 2.376748 1.432835 0.000000 14 H 3.664776 3.326675 2.068165 0.000000 15 H 1.085343 2.069289 3.328153 4.740311 0.000000 16 H 2.094530 1.068941 2.193607 4.181766 2.310895 17 H 3.337617 2.203233 1.068237 2.319792 4.202320 18 C 2.700922 3.146184 2.668737 2.095968 3.689526 19 H 3.531471 4.065534 3.489175 2.343139 4.463449 20 H 3.269550 3.563731 3.042239 2.512034 4.215232 21 C 1.508624 2.680568 3.158006 3.686113 2.097289 22 H 2.118840 3.100081 3.641565 4.270892 2.494608 23 H 2.139140 3.480674 4.041393 4.413418 2.355405 16 17 18 19 20 16 H 0.000000 17 H 2.577166 0.000000 18 C 4.191807 3.555102 0.000000 19 H 5.068450 4.244966 1.075362 0.000000 20 H 4.631194 3.894212 1.081631 1.776575 0.000000 21 C 3.557908 4.211636 1.942386 2.642570 2.441590 22 H 3.957192 4.706065 2.450377 3.240675 2.478781 23 H 4.217789 5.054793 2.637999 2.994307 3.261786 21 22 23 21 C 0.000000 22 H 1.081579 0.000000 23 H 1.075259 1.775761 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.488481 1.090841 -0.277930 2 6 0 0.318515 0.774156 -1.137960 3 6 0 0.343794 -0.802582 -1.116696 4 6 0 1.531668 -1.060299 -0.257188 5 8 0 2.396098 0.029867 -0.517272 6 1 0 -0.228127 0.946431 -2.036420 7 1 0 -0.197946 -1.014956 -2.010079 8 8 0 1.714643 1.961520 0.500339 9 8 0 1.794229 -1.915821 0.526030 10 6 0 -1.267973 -1.293991 0.340855 11 6 0 -1.356199 1.288534 0.337586 12 6 0 -0.819448 0.730802 1.496313 13 6 0 -0.766771 -0.701064 1.496466 14 1 0 -1.104976 -2.367575 0.319325 15 1 0 -1.266905 2.369967 0.315263 16 1 0 -0.088039 1.322155 2.004227 17 1 0 -0.044249 -1.254117 2.056132 18 6 0 -2.450126 -1.015786 -0.550342 19 1 0 -2.383084 -1.564417 -1.472791 20 1 0 -3.346771 -1.282202 -0.007227 21 6 0 -2.485701 0.925775 -0.594389 22 1 0 -3.422056 1.192709 -0.123434 23 1 0 -2.375051 1.429167 -1.538070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871934 0.8186850 0.6747378 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2056664154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000585 0.007405 -0.000477 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.410219625 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0033 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 0.013580055 0.047967001 -0.036822522 2 6 -0.036510311 -0.124046767 0.030002003 3 6 -0.037686872 0.128652492 0.032151533 4 6 0.014755227 -0.047557370 -0.037114678 5 8 -0.009272037 -0.001154769 0.038289126 6 1 0.012357977 0.047424539 0.003714371 7 1 0.011804056 -0.047325576 0.003592939 8 8 0.001832917 0.000470738 -0.002430392 9 8 0.001161461 -0.000203441 -0.002176881 10 6 0.018718658 -0.061288051 -0.014196334 11 6 0.016599587 0.053774818 -0.012953618 12 6 0.002247988 -0.056851057 -0.029868692 13 6 -0.005286857 0.057606805 -0.023075230 14 1 0.007425925 0.002410684 0.000183106 15 1 0.010018814 -0.002356402 -0.001621738 16 1 -0.010276187 0.000445370 0.012559373 17 1 -0.006920740 0.000495811 0.008449518 18 6 0.002393125 0.092542074 0.023649307 19 1 -0.000417844 0.008225668 -0.005125699 20 1 -0.002851393 0.004117292 -0.004080253 21 6 0.000271334 -0.090990798 0.025117076 22 1 -0.002422034 -0.004512984 -0.003335319 23 1 -0.001522850 -0.007846077 -0.004906993 ------------------------------------------------------------------- Cartesian Forces: Max 0.128652492 RMS 0.035140573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077035344 RMS 0.011363470 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 --- -0.06586 0.00364 0.00552 0.00669 0.00970 Eigenvalues --- 0.01284 0.01574 0.02058 0.02265 0.02547 Eigenvalues --- 0.02629 0.02854 0.03260 0.03621 0.03836 Eigenvalues --- 0.04501 0.05438 0.05903 0.06055 0.06304 Eigenvalues --- 0.06390 0.06669 0.06964 0.07303 0.07433 Eigenvalues --- 0.07682 0.08393 0.09792 0.10253 0.10522 Eigenvalues --- 0.11021 0.11957 0.13801 0.13961 0.14326 Eigenvalues --- 0.15190 0.16611 0.19995 0.20404 0.23209 Eigenvalues --- 0.24624 0.24972 0.26047 0.27364 0.27607 Eigenvalues --- 0.28371 0.29846 0.30396 0.35509 0.35510 Eigenvalues --- 0.35775 0.35782 0.35802 0.35806 0.36023 Eigenvalues --- 0.36042 0.36424 0.37107 0.37130 0.54578 Eigenvalues --- 0.65725 1.10359 1.146771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 D64 D49 1 0.52993 0.48588 0.27297 -0.19993 0.17355 R4 D63 D68 R15 R12 1 -0.14009 -0.12222 0.11456 -0.11436 -0.11362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01672 -0.00279 -0.04500 -0.06586 2 R2 0.12680 0.03035 -0.00510 0.00364 3 R3 0.00008 0.00624 0.00197 0.00552 4 R4 0.00760 -0.14009 -0.00750 0.00669 5 R5 -0.00831 -0.00359 0.00148 0.00970 6 R6 0.01178 0.52993 0.00555 0.01284 7 R7 -0.01557 -0.00128 -0.04551 0.01574 8 R8 -0.00807 -0.00315 -0.00186 0.02058 9 R9 -0.00791 0.48588 0.00231 0.02265 10 R10 0.12566 0.02721 0.04128 0.02547 11 R11 -0.00006 0.00589 0.00473 0.02629 12 R12 -0.05680 -0.11362 -0.00905 0.02854 13 R13 0.00328 -0.00253 -0.05987 0.03260 14 R14 -0.02549 -0.00889 -0.00073 0.03621 15 R15 -0.05449 -0.11436 0.00174 0.03836 16 R16 0.00289 -0.00162 -0.01798 0.04501 17 R17 -0.02347 -0.00976 -0.00286 0.05438 18 R18 -0.33922 0.27297 0.01152 0.05903 19 R19 -0.00105 0.00348 0.00329 0.06055 20 R20 -0.00142 0.00323 0.00059 0.06304 21 R21 -0.00449 0.00065 0.00645 0.06390 22 R22 0.00002 0.00153 0.05235 0.06669 23 R23 -0.27530 0.08563 -0.00930 0.06964 24 R24 -0.00001 0.00147 -0.06591 0.07303 25 R25 -0.00455 0.00060 0.00535 0.07433 26 A1 -0.06183 -0.02299 -0.01453 0.07682 27 A2 -0.00724 0.01744 -0.00279 0.08393 28 A3 0.06132 0.00407 0.00084 0.09792 29 A4 0.07040 0.01394 -0.00350 0.10253 30 A5 -0.08236 0.07008 -0.00159 0.10522 31 A6 0.02845 -0.03520 -0.00225 0.11021 32 A7 0.00578 -0.01991 -0.00092 0.11957 33 A8 -0.00291 0.00657 0.02960 0.13801 34 A9 -0.00743 -0.05395 0.02700 0.13961 35 A10 0.07070 0.01497 -0.01711 0.14326 36 A11 0.00618 -0.01868 0.00350 0.15190 37 A12 0.00733 0.00937 -0.01045 0.16611 38 A13 -0.08436 0.06892 -0.00065 0.19995 39 A14 0.02905 -0.03800 -0.00013 0.20404 40 A15 -0.00976 -0.05297 0.01405 0.23209 41 A16 -0.06183 -0.02331 -0.01539 0.24624 42 A17 -0.00759 0.01504 -0.00048 0.24972 43 A18 0.06342 0.00722 0.00044 0.26047 44 A19 0.11423 -0.06028 -0.00563 0.27364 45 A20 -0.01210 -0.02644 -0.00017 0.27607 46 A21 -0.02282 -0.04762 -0.00018 0.28371 47 A22 0.02384 -0.06303 -0.01984 0.29846 48 A23 0.09109 0.00609 0.01159 0.30396 49 A24 -0.14293 0.04798 0.00006 0.35509 50 A25 0.06516 0.01464 0.00002 0.35510 51 A26 -0.01783 -0.03200 -0.00104 0.35775 52 A27 -0.02272 -0.03245 -0.00006 0.35782 53 A28 0.01255 -0.07483 0.00004 0.35802 54 A29 0.09197 0.00385 0.00049 0.35806 55 A30 -0.14087 0.05339 -0.00013 0.36023 56 A31 0.06493 0.01058 -0.00033 0.36042 57 A32 0.08561 -0.00571 -0.00102 0.36424 58 A33 -0.06091 -0.00689 -0.00001 0.37107 59 A34 -0.11068 -0.02680 0.00073 0.37130 60 A35 0.08639 -0.00486 0.00063 0.54578 61 A36 -0.04891 0.00074 0.00786 0.65725 62 A37 -0.10242 -0.02193 0.00010 1.10359 63 A38 0.00327 0.01045 0.00155 1.14677 64 A39 -0.00181 -0.01067 0.000001000.00000 65 A40 0.05547 0.01418 0.000001000.00000 66 A41 0.01485 -0.00072 0.000001000.00000 67 A42 -0.02406 0.00702 0.000001000.00000 68 A43 -0.04687 -0.02280 0.000001000.00000 69 A44 0.05651 0.01124 0.000001000.00000 70 A45 -0.00086 -0.00767 0.000001000.00000 71 A46 0.00157 0.00853 0.000001000.00000 72 A47 -0.04416 -0.01794 0.000001000.00000 73 A48 -0.02602 0.00606 0.000001000.00000 74 A49 0.01473 -0.00165 0.000001000.00000 75 D1 -0.08050 0.04561 0.000001000.00000 76 D2 -0.11865 -0.06432 0.000001000.00000 77 D3 -0.06125 0.04680 0.000001000.00000 78 D4 0.13060 0.08629 0.000001000.00000 79 D5 0.09245 -0.02365 0.000001000.00000 80 D6 0.14985 0.08748 0.000001000.00000 81 D7 0.10365 -0.04692 0.000001000.00000 82 D8 -0.08051 -0.08155 0.000001000.00000 83 D9 -0.00275 -0.00037 0.000001000.00000 84 D10 0.04194 -0.09239 0.000001000.00000 85 D11 0.04891 -0.03404 0.000001000.00000 86 D12 -0.04493 0.09194 0.000001000.00000 87 D13 -0.00024 -0.00007 0.000001000.00000 88 D14 0.00673 0.05827 0.000001000.00000 89 D15 -0.05186 0.03128 0.000001000.00000 90 D16 -0.00717 -0.06074 0.000001000.00000 91 D17 -0.00020 -0.00240 0.000001000.00000 92 D18 -0.16848 0.00951 0.000001000.00000 93 D19 -0.08268 -0.00252 0.000001000.00000 94 D20 -0.01730 -0.01085 0.000001000.00000 95 D21 -0.08727 0.01577 0.000001000.00000 96 D22 -0.00147 0.00374 0.000001000.00000 97 D23 0.06391 -0.00459 0.000001000.00000 98 D24 -0.08378 -0.01830 0.000001000.00000 99 D25 0.00201 -0.03034 0.000001000.00000 100 D26 0.06740 -0.03866 0.000001000.00000 101 D27 0.08364 -0.04567 0.000001000.00000 102 D28 -0.12469 -0.08248 0.000001000.00000 103 D29 0.12035 0.06467 0.000001000.00000 104 D30 -0.08798 0.02786 0.000001000.00000 105 D31 0.05312 -0.04935 0.000001000.00000 106 D32 -0.15521 -0.08616 0.000001000.00000 107 D33 0.08858 -0.01122 0.000001000.00000 108 D34 0.00231 -0.00032 0.000001000.00000 109 D35 -0.06360 0.00258 0.000001000.00000 110 D36 0.17218 -0.00368 0.000001000.00000 111 D37 0.08592 0.00722 0.000001000.00000 112 D38 0.02000 0.01012 0.000001000.00000 113 D39 0.08327 0.02019 0.000001000.00000 114 D40 -0.00299 0.03109 0.000001000.00000 115 D41 -0.06891 0.03399 0.000001000.00000 116 D42 -0.10502 0.04632 0.000001000.00000 117 D43 0.07768 0.07808 0.000001000.00000 118 D44 -0.02562 0.01562 0.000001000.00000 119 D45 0.14014 0.07731 0.000001000.00000 120 D46 -0.03168 -0.04803 0.000001000.00000 121 D47 0.13407 0.01367 0.000001000.00000 122 D48 0.03897 0.11185 0.000001000.00000 123 D49 0.20472 0.17355 0.000001000.00000 124 D50 0.03690 0.02001 0.000001000.00000 125 D51 0.05620 0.01858 0.000001000.00000 126 D52 0.02700 -0.00436 0.000001000.00000 127 D53 -0.03731 -0.06250 0.000001000.00000 128 D54 -0.01801 -0.06393 0.000001000.00000 129 D55 -0.04721 -0.08687 0.000001000.00000 130 D56 0.04118 0.08829 0.000001000.00000 131 D57 0.06048 0.08686 0.000001000.00000 132 D58 0.03128 0.06393 0.000001000.00000 133 D59 0.02312 -0.00145 0.000001000.00000 134 D60 -0.16250 -0.07915 0.000001000.00000 135 D61 0.03186 0.04872 0.000001000.00000 136 D62 -0.15376 -0.02898 0.000001000.00000 137 D63 -0.04683 -0.12222 0.000001000.00000 138 D64 -0.23245 -0.19993 0.000001000.00000 139 D65 -0.00721 0.00966 0.000001000.00000 140 D66 -0.03184 -0.00812 0.000001000.00000 141 D67 -0.01312 -0.00979 0.000001000.00000 142 D68 0.06864 0.11456 0.000001000.00000 143 D69 0.04400 0.09679 0.000001000.00000 144 D70 0.06272 0.09512 0.000001000.00000 145 D71 -0.01706 -0.04728 0.000001000.00000 146 D72 -0.04170 -0.06505 0.000001000.00000 147 D73 -0.02298 -0.06672 0.000001000.00000 148 D74 0.00072 -0.00212 0.000001000.00000 149 D75 -0.15617 -0.06088 0.000001000.00000 150 D76 0.17689 0.07355 0.000001000.00000 151 D77 0.02000 0.01480 0.000001000.00000 152 D78 -0.01484 -0.01517 0.000001000.00000 153 D79 -0.01983 -0.00478 0.000001000.00000 154 D80 0.01629 0.00851 0.000001000.00000 155 D81 -0.04938 -0.04494 0.000001000.00000 156 D82 -0.05437 -0.03455 0.000001000.00000 157 D83 -0.01825 -0.02126 0.000001000.00000 158 D84 -0.01270 -0.02934 0.000001000.00000 159 D85 -0.01769 -0.01896 0.000001000.00000 160 D86 0.01843 -0.00566 0.000001000.00000 RFO step: Lambda0=2.283510529D-02 Lambda=-1.10698425D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02903934 RMS(Int)= 0.00101528 Iteration 2 RMS(Cart)= 0.00102907 RMS(Int)= 0.00046341 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00046341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80849 0.00236 0.00000 0.00403 0.00402 2.81251 R2 2.67696 0.00331 0.00000 0.00651 0.00652 2.68348 R3 2.24785 -0.00103 0.00000 -0.00104 -0.00104 2.24680 R4 2.98026 -0.03347 0.00000 -0.11282 -0.11320 2.86706 R5 2.01389 -0.00004 0.00000 -0.00006 -0.00006 2.01383 R6 4.32846 -0.01750 0.00000 0.11383 0.11374 4.44220 R7 2.81323 0.00273 0.00000 0.00500 0.00502 2.81825 R8 2.01477 0.00004 0.00000 0.00019 0.00019 2.01496 R9 4.21020 -0.01784 0.00000 0.10016 0.10007 4.31028 R10 2.67471 0.00235 0.00000 0.00453 0.00451 2.67922 R11 2.24733 -0.00112 0.00000 -0.00109 -0.00109 2.24624 R12 2.63086 -0.00861 0.00000 -0.03477 -0.03468 2.59618 R13 2.05243 -0.00142 0.00000 -0.00382 -0.00382 2.04861 R14 2.84660 -0.00303 0.00000 -0.00733 -0.00727 2.83933 R15 2.63331 -0.00855 0.00000 -0.03455 -0.03446 2.59885 R16 2.05100 -0.00130 0.00000 -0.00342 -0.00342 2.04758 R17 2.85089 -0.00302 0.00000 -0.00774 -0.00771 2.84318 R18 2.70766 -0.03742 0.00000 -0.00628 -0.00608 2.70158 R19 2.02001 0.00023 0.00000 0.00091 0.00091 2.02092 R20 2.01868 0.00024 0.00000 0.00093 0.00093 2.01961 R21 2.03214 0.00022 0.00000 0.00067 0.00067 2.03281 R22 2.04399 -0.00024 0.00000 -0.00063 -0.00063 2.04336 R23 3.67058 -0.07704 0.00000 -0.16350 -0.16331 3.50726 R24 2.04389 -0.00024 0.00000 -0.00064 -0.00064 2.04325 R25 2.03194 0.00021 0.00000 0.00065 0.00065 2.03260 A1 1.82039 -0.00304 0.00000 -0.00972 -0.01012 1.81027 A2 2.32439 0.00196 0.00000 0.00758 0.00741 2.33180 A3 2.13760 0.00066 0.00000 0.00064 0.00052 2.13812 A4 1.76463 0.00944 0.00000 0.02215 0.02236 1.78698 A5 2.60064 -0.02475 0.00000 -0.03748 -0.03830 2.56234 A6 1.72637 0.00798 0.00000 0.00900 0.00793 1.73430 A7 1.75301 0.01055 0.00000 0.02899 0.02977 1.78278 A8 1.80036 0.00278 0.00000 0.01091 0.01077 1.81113 A9 1.70294 0.00015 0.00000 -0.02424 -0.02532 1.67763 A10 1.76568 0.00942 0.00000 0.02263 0.02281 1.78849 A11 1.75148 0.01032 0.00000 0.02898 0.02983 1.78131 A12 1.79030 0.00451 0.00000 0.01645 0.01633 1.80663 A13 2.59586 -0.02469 0.00000 -0.03765 -0.03853 2.55733 A14 1.73286 0.00779 0.00000 0.00686 0.00569 1.73855 A15 1.70789 0.00003 0.00000 -0.02401 -0.02528 1.68262 A16 1.82130 -0.00302 0.00000 -0.01003 -0.01041 1.81089 A17 2.31985 0.00157 0.00000 0.00629 0.00614 2.32599 A18 2.14155 0.00112 0.00000 0.00261 0.00249 2.14403 A19 1.72594 0.00876 0.00000 0.00233 0.00268 1.72861 A20 1.76059 0.00203 0.00000 -0.00918 -0.01040 1.75019 A21 1.66743 0.00124 0.00000 -0.01254 -0.01219 1.65524 A22 1.71121 0.00297 0.00000 -0.01792 -0.01910 1.69211 A23 1.96428 0.00821 0.00000 0.02546 0.02546 1.98975 A24 2.33915 -0.02329 0.00000 -0.04286 -0.04347 2.29569 A25 1.86357 0.01336 0.00000 0.04170 0.04170 1.90527 A26 1.73570 0.00151 0.00000 -0.01215 -0.01338 1.72233 A27 1.72172 -0.00050 0.00000 -0.01242 -0.01203 1.70969 A28 1.66639 0.00325 0.00000 -0.02177 -0.02281 1.64358 A29 1.96515 0.00839 0.00000 0.02478 0.02477 1.98992 A30 2.35440 -0.02346 0.00000 -0.04078 -0.04165 2.31274 A31 1.86344 0.01349 0.00000 0.04027 0.04024 1.90368 A32 1.99788 0.00716 0.00000 0.01757 0.01808 2.01596 A33 2.02333 0.00395 0.00000 0.00464 0.00443 2.02776 A34 2.12661 -0.00793 0.00000 -0.02897 -0.02909 2.09751 A35 1.99575 0.00682 0.00000 0.01740 0.01786 2.01362 A36 2.04641 0.00295 0.00000 0.00411 0.00380 2.05021 A37 2.14397 -0.00826 0.00000 -0.02828 -0.02837 2.11560 A38 1.94373 -0.00065 0.00000 0.00372 0.00386 1.94758 A39 1.88389 0.00116 0.00000 -0.00251 -0.00232 1.88156 A40 1.78482 0.01217 0.00000 0.03946 0.03992 1.82475 A41 1.93558 0.00272 0.00000 0.00296 0.00263 1.93820 A42 2.08479 -0.01134 0.00000 -0.02631 -0.02673 2.05806 A43 1.81564 -0.00288 0.00000 -0.01504 -0.01546 1.80018 A44 1.78507 0.01201 0.00000 0.03782 0.03823 1.82330 A45 1.89635 0.00087 0.00000 -0.00134 -0.00130 1.89505 A46 1.93109 -0.00042 0.00000 0.00302 0.00326 1.93435 A47 1.82624 -0.00308 0.00000 -0.01392 -0.01433 1.81191 A48 2.07828 -0.01099 0.00000 -0.02555 -0.02592 2.05236 A49 1.93445 0.00267 0.00000 0.00247 0.00216 1.93662 D1 0.56248 -0.01084 0.00000 -0.01156 -0.01182 0.55066 D2 -1.76343 -0.01691 0.00000 -0.07495 -0.07399 -1.83742 D3 2.40201 -0.00392 0.00000 0.00683 0.00660 2.40861 D4 -2.53553 0.00072 0.00000 0.02968 0.02939 -2.50614 D5 1.42175 -0.00535 0.00000 -0.03370 -0.03278 1.38897 D6 -0.69600 0.00764 0.00000 0.04808 0.04781 -0.64819 D7 -0.92426 0.01869 0.00000 0.02863 0.02878 -0.89549 D8 2.17966 0.00876 0.00000 -0.00677 -0.00634 2.17332 D9 -0.00809 -0.00019 0.00000 -0.00043 -0.00044 -0.00853 D10 -2.75137 0.01546 0.00000 0.00317 0.00183 -2.74954 D11 1.77688 0.01171 0.00000 0.01707 0.01645 1.79334 D12 2.74230 -0.01563 0.00000 -0.00376 -0.00240 2.73990 D13 -0.00098 0.00002 0.00000 -0.00016 -0.00013 -0.00110 D14 -1.75591 -0.00373 0.00000 0.01374 0.01450 -1.74141 D15 -1.78844 -0.01197 0.00000 -0.01889 -0.01825 -1.80669 D16 1.75147 0.00368 0.00000 -0.01529 -0.01597 1.73549 D17 -0.00347 -0.00007 0.00000 -0.00139 -0.00135 -0.00482 D18 -0.73249 -0.02199 0.00000 -0.04596 -0.04610 -0.77859 D19 1.27096 -0.01300 0.00000 -0.02624 -0.02647 1.24449 D20 -3.12863 0.00134 0.00000 0.00893 0.00873 -3.11990 D21 1.07745 -0.00924 0.00000 -0.01781 -0.01780 1.05965 D22 3.08090 -0.00025 0.00000 0.00191 0.00183 3.08273 D23 -1.31869 0.01409 0.00000 0.03708 0.03703 -1.28166 D24 2.86882 0.00234 0.00000 0.00799 0.00827 2.87709 D25 -1.41091 0.01133 0.00000 0.02771 0.02790 -1.38301 D26 0.47268 0.02567 0.00000 0.06288 0.06310 0.53578 D27 -0.54906 0.01089 0.00000 0.01183 0.01210 -0.53697 D28 2.55857 -0.00043 0.00000 -0.02775 -0.02743 2.53114 D29 1.76671 0.01670 0.00000 0.07551 0.07453 1.84125 D30 -1.40884 0.00539 0.00000 0.03593 0.03501 -1.37383 D31 -2.37995 0.00216 0.00000 -0.01205 -0.01178 -2.39173 D32 0.72769 -0.00916 0.00000 -0.05163 -0.05131 0.67638 D33 -1.08218 0.00942 0.00000 0.02111 0.02111 -1.06106 D34 -3.07639 0.00020 0.00000 -0.00032 -0.00026 -3.07665 D35 1.32444 -0.01409 0.00000 -0.03798 -0.03796 1.28648 D36 0.72843 0.02241 0.00000 0.05036 0.05053 0.77896 D37 -1.26578 0.01319 0.00000 0.02893 0.02916 -1.23662 D38 3.13505 -0.00110 0.00000 -0.00874 -0.00855 3.12651 D39 -2.87135 -0.00221 0.00000 -0.00600 -0.00622 -2.87757 D40 1.41762 -0.01142 0.00000 -0.02743 -0.02759 1.39003 D41 -0.46473 -0.02571 0.00000 -0.06510 -0.06529 -0.53002 D42 0.91765 -0.01874 0.00000 -0.02896 -0.02909 0.88856 D43 -2.19439 -0.00891 0.00000 0.00536 0.00503 -2.18936 D44 1.26228 -0.00864 0.00000 -0.01709 -0.01642 1.24586 D45 -1.43436 -0.00963 0.00000 0.00497 0.00547 -1.42889 D46 3.02030 -0.00407 0.00000 -0.02833 -0.02816 2.99214 D47 0.32366 -0.00507 0.00000 -0.00627 -0.00626 0.31740 D48 -0.70249 -0.00124 0.00000 0.04661 0.04661 -0.65587 D49 2.88406 -0.00223 0.00000 0.06867 0.06851 2.95257 D50 0.93878 0.00142 0.00000 0.01710 0.01662 0.95540 D51 3.06736 0.00517 0.00000 0.02145 0.02076 3.08813 D52 -1.30754 0.00749 0.00000 0.02051 0.01968 -1.28786 D53 2.92282 -0.00567 0.00000 -0.04154 -0.04106 2.88176 D54 -1.23178 -0.00192 0.00000 -0.03719 -0.03692 -1.26870 D55 0.67650 0.00040 0.00000 -0.03813 -0.03800 0.63850 D56 -0.77690 -0.00336 0.00000 0.02845 0.02880 -0.74810 D57 1.35168 0.00039 0.00000 0.03280 0.03294 1.38462 D58 -3.02323 0.00271 0.00000 0.03185 0.03186 -2.99136 D59 -1.20729 0.00655 0.00000 0.01502 0.01431 -1.19298 D60 1.41035 0.00960 0.00000 -0.00604 -0.00651 1.40384 D61 -3.01464 0.00413 0.00000 0.02785 0.02766 -2.98698 D62 -0.39700 0.00718 0.00000 0.00679 0.00684 -0.39015 D63 0.67073 0.00155 0.00000 -0.05087 -0.05079 0.61994 D64 -2.99481 0.00460 0.00000 -0.07193 -0.07161 -3.06643 D65 1.31771 -0.00605 0.00000 -0.01178 -0.01095 1.30676 D66 -3.04097 -0.00388 0.00000 -0.01112 -0.01041 -3.05138 D67 -0.91352 -0.00027 0.00000 -0.00701 -0.00651 -0.92003 D68 -0.58764 -0.00131 0.00000 0.04817 0.04798 -0.53966 D69 1.33687 0.00085 0.00000 0.04883 0.04851 1.38538 D70 -2.81887 0.00447 0.00000 0.05294 0.05242 -2.76645 D71 3.07625 -0.00344 0.00000 -0.02573 -0.02574 3.05050 D72 -1.28243 -0.00127 0.00000 -0.02506 -0.02521 -1.30764 D73 0.84502 0.00235 0.00000 -0.02096 -0.02130 0.82371 D74 -0.00584 0.00079 0.00000 0.00152 0.00161 -0.00423 D75 2.66290 0.00536 0.00000 -0.01173 -0.01136 2.65154 D76 -2.58921 -0.00678 0.00000 0.01163 0.01141 -2.57780 D77 0.07952 -0.00221 0.00000 -0.00161 -0.00156 0.07797 D78 -0.04669 -0.00002 0.00000 -0.00685 -0.00697 -0.05365 D79 -2.02368 -0.00443 0.00000 -0.01482 -0.01477 -2.03846 D80 2.08724 0.00230 0.00000 0.01159 0.01132 2.09856 D81 -2.20093 -0.00197 0.00000 -0.02744 -0.02726 -2.22819 D82 2.10526 -0.00638 0.00000 -0.03541 -0.03507 2.07019 D83 -0.06700 0.00035 0.00000 -0.00900 -0.00898 -0.07598 D84 1.91303 0.00464 0.00000 -0.00047 -0.00065 1.91238 D85 -0.06397 0.00022 0.00000 -0.00844 -0.00846 -0.07242 D86 -2.23623 0.00695 0.00000 0.01797 0.01763 -2.21860 Item Value Threshold Converged? Maximum Force 0.077035 0.000450 NO RMS Force 0.011363 0.000300 NO Maximum Displacement 0.131495 0.001800 NO RMS Displacement 0.028808 0.001200 NO Predicted change in Energy=-3.567196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436787 1.077917 0.079707 2 6 0 0.323900 0.765372 -0.857783 3 6 0 0.312965 -0.751769 -0.855666 4 6 0 1.431097 -1.080645 0.074791 5 8 0 2.338739 -0.004835 -0.095299 6 1 0 -0.152177 0.991739 -1.783942 7 1 0 -0.167775 -0.972413 -1.781485 8 8 0 1.611522 1.930486 0.889777 9 8 0 1.602230 -1.949217 0.868019 10 6 0 -1.460436 -1.270067 0.481840 11 6 0 -1.500398 1.339979 0.508818 12 6 0 -1.082794 0.742073 1.674767 13 6 0 -1.058176 -0.687244 1.659100 14 1 0 -1.295864 -2.340805 0.441049 15 1 0 -1.367321 2.415182 0.492417 16 1 0 -0.366557 1.285776 2.253612 17 1 0 -0.377644 -1.236244 2.273642 18 6 0 -2.539750 -0.899350 -0.495497 19 1 0 -2.419784 -1.414860 -1.431993 20 1 0 -3.492282 -1.135402 -0.041439 21 6 0 -2.531226 0.956460 -0.517809 22 1 0 -3.508788 1.223689 -0.140926 23 1 0 -2.334900 1.442489 -1.457041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488318 0.000000 3 C 2.342147 1.517182 0.000000 4 C 2.158576 2.345924 1.491352 0.000000 5 O 1.420034 2.287832 2.289068 1.417785 0.000000 6 H 2.450596 1.065674 2.029254 3.202564 3.170069 7 H 3.200392 2.028513 1.066272 2.452319 3.172073 8 O 1.188957 2.463621 3.453595 3.124687 2.290128 9 O 3.132467 3.461432 2.463164 1.188661 2.291517 10 C 3.750819 3.020175 2.280900 2.926181 4.045693 11 C 2.979911 2.350709 3.086343 3.826417 4.112476 12 C 3.000883 2.897092 3.253122 3.493119 3.924016 13 C 3.440221 3.217907 2.865003 2.976791 3.883637 14 H 4.391539 3.736166 2.606691 3.026296 4.353708 15 H 3.133947 2.721239 3.830178 4.497373 4.465061 16 H 2.832158 3.229293 3.779015 3.684939 3.808108 17 H 3.668904 3.782123 3.241022 2.851439 3.808804 18 C 4.478090 3.332123 2.879146 4.015684 4.975939 19 H 4.834493 3.551188 2.870499 4.148661 5.139890 20 H 5.404551 4.340807 3.910248 4.925055 5.939856 21 C 4.014586 2.881639 3.334909 4.494549 4.981883 22 H 4.952639 3.925995 4.361087 5.455176 5.975360 23 H 4.089025 2.808347 3.491076 4.784919 5.078582 6 7 8 9 10 6 H 0.000000 7 H 1.964215 0.000000 8 O 3.337761 4.327628 0.000000 9 O 4.331288 3.332707 3.879775 0.000000 10 C 3.458478 2.623397 4.454983 3.160743 0.000000 11 C 2.682484 3.516892 3.190277 4.535872 2.610491 12 C 3.590411 3.965148 3.047601 3.886289 2.369471 13 C 3.936287 3.565356 3.817284 3.048958 1.373840 14 H 4.167068 2.843368 5.186345 2.955434 1.084079 15 H 2.946960 4.252686 3.044064 5.292191 3.686440 16 H 4.053919 4.628277 2.487668 4.032514 3.296677 17 H 4.634515 4.069116 3.987486 2.530614 2.093833 18 C 3.307085 2.699142 5.211527 4.485241 1.502510 19 H 3.325302 2.321519 5.730043 4.663924 2.145710 20 H 4.326354 3.755884 6.026246 5.238650 2.102464 21 C 2.695220 3.302018 4.482453 5.239173 2.665204 22 H 3.744348 4.321650 5.270624 6.099819 3.286700 23 H 2.252625 3.260896 4.617352 5.693028 3.447014 11 12 13 14 15 11 C 0.000000 12 C 1.375253 0.000000 13 C 2.372412 1.429615 0.000000 14 H 3.687085 3.327401 2.067464 0.000000 15 H 1.083531 2.068380 3.328928 4.756800 0.000000 16 H 2.081548 1.069425 2.173612 4.159458 2.319244 17 H 3.318449 2.183948 1.068731 2.328428 4.181523 18 C 2.665239 3.086590 2.623421 2.121830 3.651943 19 H 3.493016 4.011466 3.455178 2.372521 4.413644 20 H 3.224577 3.503699 3.002923 2.551478 4.172182 21 C 1.504545 2.636533 3.100092 3.649312 2.122051 22 H 2.114077 3.068246 3.591274 4.235722 2.531138 23 H 2.138107 3.444789 3.984485 4.358401 2.383847 16 17 18 19 20 16 H 0.000000 17 H 2.522125 0.000000 18 C 4.129788 3.529352 0.000000 19 H 5.009278 4.234852 1.075717 0.000000 20 H 4.571599 3.882105 1.081298 1.778198 0.000000 21 C 3.531999 4.151874 1.855964 2.543877 2.350838 22 H 3.951111 4.656766 2.360519 3.132846 2.361245 23 H 4.203318 4.992440 2.539831 2.858720 3.160535 21 22 23 21 C 0.000000 22 H 1.081240 0.000000 23 H 1.075605 1.777089 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.518783 1.094007 -0.270224 2 6 0 0.356712 0.746674 -1.132801 3 6 0 0.377912 -0.770218 -1.112085 4 6 0 1.558302 -1.064106 -0.249276 5 8 0 2.430763 0.027591 -0.488280 6 1 0 -0.180576 0.951174 -2.030110 7 1 0 -0.154585 -1.012688 -2.003483 8 8 0 1.725430 1.960487 0.517258 9 8 0 1.796590 -1.918557 0.541955 10 6 0 -1.297769 -1.306849 0.339338 11 6 0 -1.390990 1.301977 0.337918 12 6 0 -0.889341 0.728000 1.482566 13 6 0 -0.835619 -0.700605 1.482282 14 1 0 -1.113512 -2.374467 0.301026 15 1 0 -1.281881 2.379353 0.300557 16 1 0 -0.150190 1.293671 2.009201 17 1 0 -0.106848 -1.227576 2.059675 18 6 0 -2.443215 -0.970959 -0.573169 19 1 0 -2.370744 -1.496153 -1.509164 20 1 0 -3.360553 -1.220333 -0.057892 21 6 0 -2.475213 0.884190 -0.617890 22 1 0 -3.432924 1.136430 -0.184019 23 1 0 -2.347827 1.361758 -1.573205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978708 0.8063279 0.6683898 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6786030004 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.45D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000282 0.007633 0.000370 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.446510418 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0030 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 0.007822068 0.040318642 -0.027930173 2 6 -0.022045695 -0.121272052 0.015410505 3 6 -0.022348977 0.124921795 0.016953834 4 6 0.008532595 -0.040006575 -0.028756714 5 8 -0.008337704 -0.001015299 0.036388622 6 1 0.008615942 0.047413103 0.006796360 7 1 0.008034885 -0.047274200 0.006703696 8 8 0.002770951 0.002107566 -0.004653308 9 8 0.002350007 -0.001797605 -0.004242347 10 6 0.007160996 -0.055488371 -0.003757973 11 6 0.005839967 0.048884414 -0.002970059 12 6 0.007175944 -0.037310076 -0.029314967 13 6 0.000455146 0.037977759 -0.022705541 14 1 0.006106075 0.002561994 -0.000674184 15 1 0.008466722 -0.002578706 -0.002248203 16 1 -0.010386343 0.001945064 0.012581145 17 1 -0.006975027 -0.000828099 0.008338158 18 6 0.003038247 0.084237802 0.019408049 19 1 -0.001049436 0.006673488 -0.004297476 20 1 -0.002259203 0.000506913 -0.004241419 21 6 0.000979153 -0.082687176 0.020933901 22 1 -0.001768466 -0.001086079 -0.003565415 23 1 -0.002177847 -0.006204302 -0.004156491 ------------------------------------------------------------------- Cartesian Forces: Max 0.124921795 RMS 0.031447124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065192945 RMS 0.009739119 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 --- -0.07594 0.00363 0.00551 0.00638 0.00977 Eigenvalues --- 0.01266 0.01311 0.01987 0.02396 0.02410 Eigenvalues --- 0.02600 0.02830 0.03307 0.03609 0.03790 Eigenvalues --- 0.04498 0.05456 0.05798 0.06145 0.06382 Eigenvalues --- 0.06634 0.06831 0.07255 0.07453 0.07929 Eigenvalues --- 0.08010 0.08439 0.10092 0.10368 0.10621 Eigenvalues --- 0.10876 0.12035 0.13470 0.14054 0.14301 Eigenvalues --- 0.15191 0.16455 0.20094 0.20339 0.23183 Eigenvalues --- 0.24730 0.24883 0.26021 0.27338 0.27685 Eigenvalues --- 0.28426 0.29734 0.30303 0.35509 0.35510 Eigenvalues --- 0.35775 0.35782 0.35802 0.35806 0.36023 Eigenvalues --- 0.36042 0.36379 0.37107 0.37129 0.54614 Eigenvalues --- 0.65732 1.10359 1.146691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 D64 R4 1 0.53927 0.49915 0.30209 -0.17824 -0.17563 D49 R15 D63 R12 D48 1 0.15739 -0.11908 -0.11806 -0.11749 0.11097 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01339 0.00113 -0.01727 -0.07594 2 R2 0.11943 0.02906 -0.00493 0.00363 3 R3 -0.00017 0.00575 0.00460 0.00551 4 R4 -0.02233 -0.17563 -0.00681 0.00638 5 R5 -0.00702 -0.00242 0.00136 0.00977 6 R6 0.00010 0.53927 -0.05232 0.01266 7 R7 -0.01218 0.00224 -0.02314 0.01311 8 R8 -0.00676 -0.00214 0.00370 0.01987 9 R9 -0.01900 0.49915 0.00919 0.02396 10 R10 0.11774 0.02557 -0.03368 0.02410 11 R11 -0.00030 0.00558 -0.00196 0.02600 12 R12 -0.05460 -0.11749 -0.01439 0.02830 13 R13 0.00188 -0.00374 0.04451 0.03307 14 R14 -0.02361 -0.00030 -0.00038 0.03609 15 R15 -0.05257 -0.11908 0.00065 0.03790 16 R16 0.00164 -0.00282 -0.01593 0.04498 17 R17 -0.02188 -0.00155 -0.00281 0.05456 18 R18 -0.32524 0.30209 -0.00835 0.05798 19 R19 -0.00068 0.00544 0.00206 0.06145 20 R20 -0.00098 0.00501 0.00136 0.06382 21 R21 -0.00363 0.00160 0.01756 0.06634 22 R22 -0.00013 0.00254 0.02711 0.06831 23 R23 -0.31573 0.05873 -0.00166 0.07255 24 R24 -0.00015 0.00248 0.00255 0.07453 25 R25 -0.00368 0.00160 -0.06843 0.07929 26 A1 -0.05837 -0.02294 -0.01702 0.08010 27 A2 -0.01011 0.01539 0.02409 0.08439 28 A3 0.05374 0.00467 0.00395 0.10092 29 A4 0.07586 0.02188 0.00482 0.10368 30 A5 -0.10661 0.04509 -0.00650 0.10621 31 A6 0.02980 -0.03992 -0.00353 0.10876 32 A7 0.02233 -0.00463 -0.00149 0.12035 33 A8 0.00263 0.00995 0.01900 0.13470 34 A9 -0.00957 -0.05121 0.00276 0.14054 35 A10 0.07620 0.02245 -0.00113 0.14301 36 A11 0.02285 -0.00314 0.00062 0.15191 37 A12 0.01359 0.01247 -0.01282 0.16455 38 A13 -0.10857 0.04392 -0.00004 0.20094 39 A14 0.02908 -0.04232 -0.00474 0.20339 40 A15 -0.01205 -0.05013 -0.00938 0.23183 41 A16 -0.05851 -0.02264 -0.00917 0.24730 42 A17 -0.01039 0.01362 -0.00086 0.24883 43 A18 0.05620 0.00666 0.00033 0.26021 44 A19 0.12056 -0.05433 -0.00411 0.27338 45 A20 -0.01662 -0.02745 -0.00012 0.27685 46 A21 -0.01653 -0.04253 -0.00015 0.28426 47 A22 0.01635 -0.06317 -0.01445 0.29734 48 A23 0.09396 0.00374 0.00749 0.30303 49 A24 -0.15508 0.03938 0.00012 0.35509 50 A25 0.07557 0.01729 0.00002 0.35510 51 A26 -0.02263 -0.03228 -0.00063 0.35775 52 A27 -0.01776 -0.02855 -0.00004 0.35782 53 A28 0.00649 -0.07289 0.00004 0.35802 54 A29 0.09482 0.00093 0.00044 0.35806 55 A30 -0.15393 0.04282 -0.00009 0.36023 56 A31 0.07506 0.01354 -0.00043 0.36042 57 A32 0.08806 -0.00745 -0.00073 0.36379 58 A33 -0.05409 -0.00292 -0.00002 0.37107 59 A34 -0.10888 -0.02048 0.00079 0.37129 60 A35 0.08826 -0.00744 0.00051 0.54614 61 A36 -0.04448 0.00437 0.00572 0.65732 62 A37 -0.10177 -0.01685 -0.00001 1.10359 63 A38 0.00300 0.00854 0.00057 1.14669 64 A39 -0.00039 -0.01440 0.000001000.00000 65 A40 0.06668 0.02084 0.000001000.00000 66 A41 0.01195 -0.00575 0.000001000.00000 67 A42 -0.03471 0.00074 0.000001000.00000 68 A43 -0.04554 -0.01187 0.000001000.00000 69 A44 0.06723 0.01781 0.000001000.00000 70 A45 -0.00041 -0.01199 0.000001000.00000 71 A46 0.00219 0.00741 0.000001000.00000 72 A47 -0.04306 -0.00821 0.000001000.00000 73 A48 -0.03614 0.00065 0.000001000.00000 74 A49 0.01188 -0.00667 0.000001000.00000 75 D1 -0.09350 0.03652 0.000001000.00000 76 D2 -0.13248 -0.09307 0.000001000.00000 77 D3 -0.06449 0.04108 0.000001000.00000 78 D4 0.11221 0.07747 0.000001000.00000 79 D5 0.07323 -0.05212 0.000001000.00000 80 D6 0.14122 0.08203 0.000001000.00000 81 D7 0.12718 -0.02913 0.000001000.00000 82 D8 -0.05249 -0.06341 0.000001000.00000 83 D9 -0.00252 -0.00077 0.000001000.00000 84 D10 0.05227 -0.08649 0.000001000.00000 85 D11 0.05514 -0.03567 0.000001000.00000 86 D12 -0.05488 0.08552 0.000001000.00000 87 D13 -0.00009 -0.00020 0.000001000.00000 88 D14 0.00278 0.05062 0.000001000.00000 89 D15 -0.05801 0.03242 0.000001000.00000 90 D16 -0.00321 -0.05331 0.000001000.00000 91 D17 -0.00035 -0.00248 0.000001000.00000 92 D18 -0.17929 0.00453 0.000001000.00000 93 D19 -0.09034 -0.00870 0.000001000.00000 94 D20 -0.01508 -0.01135 0.000001000.00000 95 D21 -0.08958 0.01808 0.000001000.00000 96 D22 -0.00063 0.00485 0.000001000.00000 97 D23 0.07463 0.00220 0.000001000.00000 98 D24 -0.06849 0.00064 0.000001000.00000 99 D25 0.02045 -0.01259 0.000001000.00000 100 D26 0.09571 -0.01524 0.000001000.00000 101 D27 0.09620 -0.03608 0.000001000.00000 102 D28 -0.10677 -0.07431 0.000001000.00000 103 D29 0.13417 0.09343 0.000001000.00000 104 D30 -0.06881 0.05520 0.000001000.00000 105 D31 0.05540 -0.04276 0.000001000.00000 106 D32 -0.14757 -0.08099 0.000001000.00000 107 D33 0.09148 -0.01292 0.000001000.00000 108 D34 0.00149 -0.00157 0.000001000.00000 109 D35 -0.07486 -0.00381 0.000001000.00000 110 D36 0.18388 0.00129 0.000001000.00000 111 D37 0.09389 0.01264 0.000001000.00000 112 D38 0.01754 0.01040 0.000001000.00000 113 D39 0.06857 0.00199 0.000001000.00000 114 D40 -0.02142 0.01334 0.000001000.00000 115 D41 -0.09777 0.01110 0.000001000.00000 116 D42 -0.12820 0.02870 0.000001000.00000 117 D43 0.05053 0.06126 0.000001000.00000 118 D44 -0.03178 0.01306 0.000001000.00000 119 D45 0.11722 0.05948 0.000001000.00000 120 D46 -0.03372 -0.04714 0.000001000.00000 121 D47 0.11527 -0.00072 0.000001000.00000 122 D48 0.03847 0.11097 0.000001000.00000 123 D49 0.18746 0.15739 0.000001000.00000 124 D50 0.03996 0.01831 0.000001000.00000 125 D51 0.05647 0.00687 0.000001000.00000 126 D52 0.03408 -0.00300 0.000001000.00000 127 D53 -0.03851 -0.06494 0.000001000.00000 128 D54 -0.02200 -0.07638 0.000001000.00000 129 D55 -0.04440 -0.08625 0.000001000.00000 130 D56 0.03889 0.08416 0.000001000.00000 131 D57 0.05540 0.07272 0.000001000.00000 132 D58 0.03301 0.06285 0.000001000.00000 133 D59 0.02688 -0.00003 0.000001000.00000 134 D60 -0.13817 -0.06021 0.000001000.00000 135 D61 0.03354 0.04770 0.000001000.00000 136 D62 -0.13151 -0.01247 0.000001000.00000 137 D63 -0.04525 -0.11806 0.000001000.00000 138 D64 -0.21030 -0.17824 0.000001000.00000 139 D65 -0.01312 0.00690 0.000001000.00000 140 D66 -0.03134 0.00094 0.000001000.00000 141 D67 -0.01544 -0.01057 0.000001000.00000 142 D68 0.06377 0.10861 0.000001000.00000 143 D69 0.04554 0.10264 0.000001000.00000 144 D70 0.06144 0.09113 0.000001000.00000 145 D71 -0.01960 -0.04824 0.000001000.00000 146 D72 -0.03783 -0.05421 0.000001000.00000 147 D73 -0.02193 -0.06572 0.000001000.00000 148 D74 0.00184 -0.00229 0.000001000.00000 149 D75 -0.13390 -0.04433 0.000001000.00000 150 D76 0.15224 0.05440 0.000001000.00000 151 D77 0.01650 0.01236 0.000001000.00000 152 D78 -0.01495 -0.01304 0.000001000.00000 153 D79 -0.02338 -0.00344 0.000001000.00000 154 D80 0.01778 0.01120 0.000001000.00000 155 D81 -0.05013 -0.04198 0.000001000.00000 156 D82 -0.05857 -0.03238 0.000001000.00000 157 D83 -0.01741 -0.01774 0.000001000.00000 158 D84 -0.00853 -0.02577 0.000001000.00000 159 D85 -0.01697 -0.01616 0.000001000.00000 160 D86 0.02420 -0.00152 0.000001000.00000 RFO step: Lambda0=3.744971241D-03 Lambda=-9.98999273D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02852373 RMS(Int)= 0.00124561 Iteration 2 RMS(Cart)= 0.00118765 RMS(Int)= 0.00062815 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00062815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81251 0.00278 0.00000 0.00784 0.00779 2.82030 R2 2.68348 0.00246 0.00000 0.00053 0.00068 2.68416 R3 2.24680 -0.00125 0.00000 -0.00210 -0.00210 2.24470 R4 2.86706 -0.03401 0.00000 -0.11852 -0.11878 2.74828 R5 2.01383 0.00032 0.00000 0.00164 0.00164 2.01547 R6 4.44220 -0.00857 0.00000 0.04493 0.04487 4.48707 R7 2.81825 0.00299 0.00000 0.00815 0.00811 2.82635 R8 2.01496 0.00034 0.00000 0.00166 0.00166 2.01662 R9 4.31028 -0.00844 0.00000 0.04200 0.04202 4.35230 R10 2.67922 0.00158 0.00000 -0.00116 -0.00102 2.67821 R11 2.24624 -0.00118 0.00000 -0.00192 -0.00192 2.24432 R12 2.59618 -0.00799 0.00000 -0.01944 -0.01951 2.57668 R13 2.04861 -0.00158 0.00000 -0.00436 -0.00436 2.04425 R14 2.83933 -0.00048 0.00000 0.00249 0.00259 2.84192 R15 2.59885 -0.00819 0.00000 -0.01998 -0.02008 2.57877 R16 2.04758 -0.00148 0.00000 -0.00411 -0.00411 2.04347 R17 2.84318 -0.00054 0.00000 0.00172 0.00177 2.84495 R18 2.70158 -0.02088 0.00000 -0.01378 -0.01397 2.68761 R19 2.02092 0.00084 0.00000 0.00220 0.00220 2.02312 R20 2.01961 0.00078 0.00000 0.00207 0.00207 2.02168 R21 2.03281 0.00043 0.00000 0.00145 0.00145 2.03426 R22 2.04336 0.00010 0.00000 0.00011 0.00011 2.04347 R23 3.50726 -0.06519 0.00000 -0.19178 -0.19151 3.31575 R24 2.04325 0.00009 0.00000 0.00011 0.00011 2.04335 R25 2.03260 0.00043 0.00000 0.00149 0.00149 2.03409 A1 1.81027 -0.00286 0.00000 -0.00686 -0.00764 1.80263 A2 2.33180 0.00126 0.00000 0.00284 0.00296 2.33476 A3 2.13812 0.00094 0.00000 0.00169 0.00191 2.14003 A4 1.78698 0.00882 0.00000 0.02598 0.02617 1.81315 A5 2.56234 -0.02222 0.00000 -0.06658 -0.06731 2.49504 A6 1.73430 0.00487 0.00000 0.00688 0.00529 1.73959 A7 1.78278 0.01077 0.00000 0.04846 0.04968 1.83246 A8 1.81113 0.00327 0.00000 0.01380 0.01375 1.82488 A9 1.67763 -0.00078 0.00000 -0.01705 -0.01917 1.65846 A10 1.78849 0.00875 0.00000 0.02580 0.02596 1.81446 A11 1.78131 0.01064 0.00000 0.04850 0.04975 1.83106 A12 1.80663 0.00460 0.00000 0.01838 0.01839 1.82502 A13 2.55733 -0.02216 0.00000 -0.06645 -0.06720 2.49012 A14 1.73855 0.00464 0.00000 0.00528 0.00359 1.74213 A15 1.68262 -0.00093 0.00000 -0.01703 -0.01938 1.66323 A16 1.81089 -0.00275 0.00000 -0.00651 -0.00728 1.80361 A17 2.32599 0.00112 0.00000 0.00254 0.00266 2.32865 A18 2.14403 0.00106 0.00000 0.00194 0.00214 2.14617 A19 1.72861 0.00717 0.00000 0.01595 0.01629 1.74490 A20 1.75019 0.00029 0.00000 -0.00950 -0.01055 1.73965 A21 1.65524 0.00164 0.00000 -0.00104 -0.00069 1.65455 A22 1.69211 0.00114 0.00000 -0.01120 -0.01253 1.67957 A23 1.98975 0.00653 0.00000 0.02293 0.02292 2.01267 A24 2.29569 -0.01860 0.00000 -0.05119 -0.05141 2.24428 A25 1.90527 0.01167 0.00000 0.04180 0.04202 1.94729 A26 1.72233 -0.00003 0.00000 -0.01069 -0.01165 1.71068 A27 1.70969 0.00016 0.00000 -0.00406 -0.00369 1.70600 A28 1.64358 0.00155 0.00000 -0.01137 -0.01252 1.63105 A29 1.98992 0.00660 0.00000 0.02200 0.02197 2.01189 A30 2.31274 -0.01880 0.00000 -0.05080 -0.05105 2.26169 A31 1.90368 0.01178 0.00000 0.04120 0.04141 1.94508 A32 2.01596 0.00516 0.00000 0.01523 0.01557 2.03153 A33 2.02776 0.00383 0.00000 0.00895 0.00884 2.03660 A34 2.09751 -0.00559 0.00000 -0.01805 -0.01827 2.07925 A35 2.01362 0.00476 0.00000 0.01438 0.01477 2.02839 A36 2.05021 0.00292 0.00000 0.00686 0.00667 2.05688 A37 2.11560 -0.00595 0.00000 -0.01920 -0.01934 2.09626 A38 1.94758 -0.00028 0.00000 0.00134 0.00162 1.94920 A39 1.88156 0.00023 0.00000 -0.00499 -0.00517 1.87640 A40 1.82475 0.01114 0.00000 0.04236 0.04266 1.86741 A41 1.93820 0.00128 0.00000 -0.00321 -0.00341 1.93480 A42 2.05806 -0.01034 0.00000 -0.03220 -0.03256 2.02549 A43 1.80018 -0.00112 0.00000 -0.00043 -0.00067 1.79951 A44 1.82330 0.01099 0.00000 0.04098 0.04123 1.86453 A45 1.89505 0.00001 0.00000 -0.00446 -0.00466 1.89039 A46 1.93435 -0.00010 0.00000 0.00138 0.00169 1.93604 A47 1.81191 -0.00141 0.00000 -0.00114 -0.00137 1.81054 A48 2.05236 -0.00995 0.00000 -0.03054 -0.03089 2.02147 A49 1.93662 0.00125 0.00000 -0.00353 -0.00373 1.93289 D1 0.55066 -0.00974 0.00000 -0.02628 -0.02689 0.52377 D2 -1.83742 -0.01694 0.00000 -0.09005 -0.08823 -1.92565 D3 2.40861 -0.00286 0.00000 -0.00372 -0.00433 2.40428 D4 -2.50614 -0.00031 0.00000 0.00652 0.00588 -2.50026 D5 1.38897 -0.00752 0.00000 -0.05725 -0.05546 1.33351 D6 -0.64819 0.00657 0.00000 0.02908 0.02844 -0.61975 D7 -0.89549 0.01723 0.00000 0.05016 0.05067 -0.84482 D8 2.17332 0.00919 0.00000 0.02214 0.02273 2.19605 D9 -0.00853 -0.00018 0.00000 -0.00073 -0.00075 -0.00928 D10 -2.74954 0.01189 0.00000 0.01811 0.01603 -2.73351 D11 1.79334 0.00870 0.00000 0.01783 0.01686 1.81019 D12 2.73990 -0.01205 0.00000 -0.01908 -0.01696 2.72294 D13 -0.00110 0.00002 0.00000 -0.00025 -0.00018 -0.00129 D14 -1.74141 -0.00317 0.00000 -0.00052 0.00064 -1.74077 D15 -1.80669 -0.00896 0.00000 -0.01982 -0.01884 -1.82552 D16 1.73549 0.00310 0.00000 -0.00099 -0.00206 1.73344 D17 -0.00482 -0.00009 0.00000 -0.00126 -0.00123 -0.00605 D18 -0.77859 -0.01810 0.00000 -0.04857 -0.04858 -0.82717 D19 1.24449 -0.01122 0.00000 -0.02917 -0.02932 1.21517 D20 -3.11990 0.00106 0.00000 0.01025 0.01016 -3.10974 D21 1.05965 -0.00654 0.00000 -0.01577 -0.01575 1.04390 D22 3.08273 0.00034 0.00000 0.00363 0.00351 3.08624 D23 -1.28166 0.01262 0.00000 0.04305 0.04299 -1.23867 D24 2.87709 0.00505 0.00000 0.03242 0.03300 2.91009 D25 -1.38301 0.01192 0.00000 0.05182 0.05226 -1.33075 D26 0.53578 0.02421 0.00000 0.09125 0.09175 0.62753 D27 -0.53697 0.00980 0.00000 0.02706 0.02770 -0.50927 D28 2.53114 0.00049 0.00000 -0.00575 -0.00509 2.52605 D29 1.84125 0.01678 0.00000 0.09056 0.08875 1.92999 D30 -1.37383 0.00748 0.00000 0.05776 0.05596 -1.31787 D31 -2.39173 0.00154 0.00000 0.00002 0.00066 -2.39107 D32 0.67638 -0.00776 0.00000 -0.03278 -0.03213 0.64425 D33 -1.06106 0.00684 0.00000 0.01923 0.01922 -1.04184 D34 -3.07665 -0.00035 0.00000 -0.00248 -0.00235 -3.07900 D35 1.28648 -0.01262 0.00000 -0.04329 -0.04323 1.24325 D36 0.77896 0.01858 0.00000 0.05250 0.05252 0.83148 D37 -1.23662 0.01139 0.00000 0.03079 0.03095 -1.20568 D38 3.12651 -0.00088 0.00000 -0.01003 -0.00993 3.11658 D39 -2.87757 -0.00481 0.00000 -0.02991 -0.03046 -2.90802 D40 1.39003 -0.01200 0.00000 -0.05162 -0.05203 1.33800 D41 -0.53002 -0.02427 0.00000 -0.09244 -0.09291 -0.62293 D42 0.88856 -0.01721 0.00000 -0.05019 -0.05069 0.83787 D43 -2.18936 -0.00917 0.00000 -0.02185 -0.02240 -2.21177 D44 1.24586 -0.00733 0.00000 -0.02078 -0.02030 1.22556 D45 -1.42889 -0.00928 0.00000 -0.01972 -0.01943 -1.44831 D46 2.99214 -0.00363 0.00000 -0.02051 -0.02037 2.97178 D47 0.31740 -0.00558 0.00000 -0.01945 -0.01949 0.29791 D48 -0.65587 -0.00001 0.00000 0.03007 0.03005 -0.62583 D49 2.95257 -0.00196 0.00000 0.03113 0.03092 2.98349 D50 0.95540 0.00187 0.00000 0.01525 0.01500 0.97040 D51 3.08813 0.00345 0.00000 0.00875 0.00833 3.09645 D52 -1.28786 0.00709 0.00000 0.02460 0.02418 -1.26368 D53 2.88176 -0.00513 0.00000 -0.03276 -0.03229 2.84947 D54 -1.26870 -0.00355 0.00000 -0.03926 -0.03896 -1.30767 D55 0.63850 0.00009 0.00000 -0.02341 -0.02311 0.61539 D56 -0.74810 -0.00228 0.00000 0.01339 0.01364 -0.73446 D57 1.38462 -0.00070 0.00000 0.00689 0.00697 1.39159 D58 -2.99136 0.00294 0.00000 0.02274 0.02282 -2.96854 D59 -1.19298 0.00546 0.00000 0.01558 0.01514 -1.17784 D60 1.40384 0.00956 0.00000 0.02034 0.02014 1.42399 D61 -2.98698 0.00360 0.00000 0.01974 0.01960 -2.96738 D62 -0.39015 0.00769 0.00000 0.02450 0.02460 -0.36555 D63 0.61994 0.00040 0.00000 -0.03043 -0.03039 0.58955 D64 -3.06643 0.00449 0.00000 -0.02567 -0.02538 -3.09181 D65 1.30676 -0.00581 0.00000 -0.01699 -0.01663 1.29013 D66 -3.05138 -0.00241 0.00000 -0.00146 -0.00110 -3.05247 D67 -0.92003 -0.00091 0.00000 -0.00792 -0.00773 -0.92775 D68 -0.53966 -0.00097 0.00000 0.02602 0.02576 -0.51390 D69 1.38538 0.00242 0.00000 0.04156 0.04129 1.42668 D70 -2.76645 0.00392 0.00000 0.03510 0.03466 -2.73179 D71 3.05050 -0.00349 0.00000 -0.01992 -0.01999 3.03051 D72 -1.30764 -0.00010 0.00000 -0.00439 -0.00446 -1.31209 D73 0.82371 0.00140 0.00000 -0.01085 -0.01109 0.81263 D74 -0.00423 0.00070 0.00000 0.00174 0.00177 -0.00246 D75 2.65154 0.00545 0.00000 0.00865 0.00870 2.66024 D76 -2.57780 -0.00689 0.00000 -0.01279 -0.01274 -2.59054 D77 0.07797 -0.00213 0.00000 -0.00587 -0.00581 0.07216 D78 -0.05365 0.00000 0.00000 -0.00332 -0.00338 -0.05703 D79 -2.03846 -0.00366 0.00000 -0.01362 -0.01385 -2.05230 D80 2.09856 0.00213 0.00000 0.01114 0.01070 2.10926 D81 -2.22819 -0.00176 0.00000 -0.01802 -0.01763 -2.24582 D82 2.07019 -0.00542 0.00000 -0.02832 -0.02810 2.04209 D83 -0.07598 0.00036 0.00000 -0.00356 -0.00355 -0.07953 D84 1.91238 0.00386 0.00000 0.00637 0.00654 1.91892 D85 -0.07242 0.00020 0.00000 -0.00393 -0.00393 -0.07635 D86 -2.21860 0.00598 0.00000 0.02083 0.02062 -2.19797 Item Value Threshold Converged? Maximum Force 0.065193 0.000450 NO RMS Force 0.009739 0.000300 NO Maximum Displacement 0.154768 0.001800 NO RMS Displacement 0.028426 0.001200 NO Predicted change in Energy=-4.345992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454380 1.085712 0.065832 2 6 0 0.331995 0.735622 -0.853440 3 6 0 0.319934 -0.718652 -0.851517 4 6 0 1.446898 -1.087639 0.059934 5 8 0 2.351046 -0.005723 -0.083450 6 1 0 -0.135635 1.014199 -1.770625 7 1 0 -0.153885 -0.990561 -1.768236 8 8 0 1.624702 1.949817 0.862883 9 8 0 1.611478 -1.968432 0.839434 10 6 0 -1.467927 -1.281302 0.486923 11 6 0 -1.509701 1.349567 0.513771 12 6 0 -1.104729 0.737843 1.664420 13 6 0 -1.080455 -0.684097 1.649847 14 1 0 -1.289918 -2.346936 0.432456 15 1 0 -1.362802 2.420483 0.483890 16 1 0 -0.391605 1.265163 2.264041 17 1 0 -0.400984 -1.215734 2.282473 18 6 0 -2.536984 -0.849248 -0.478534 19 1 0 -2.430649 -1.335153 -1.433209 20 1 0 -3.493229 -1.083943 -0.031489 21 6 0 -2.528514 0.905201 -0.501626 22 1 0 -3.510766 1.171533 -0.136318 23 1 0 -2.341280 1.360590 -1.458801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492438 0.000000 3 C 2.320394 1.454325 0.000000 4 C 2.173372 2.324122 1.495641 0.000000 5 O 1.420396 2.284522 2.285522 1.417245 0.000000 6 H 2.430193 1.066542 2.013721 3.205165 3.173386 7 H 3.203316 2.013117 1.067152 2.431900 3.175388 8 O 1.187845 2.468020 3.429623 3.146820 2.290690 9 O 3.154510 3.437267 2.467661 1.187645 2.291484 10 C 3.784171 3.017329 2.303138 2.952293 4.066569 11 C 3.009326 2.374455 3.080439 3.858422 4.135075 12 C 3.037356 2.898931 3.237435 3.523856 3.943389 13 C 3.473718 3.205786 2.866899 3.013002 3.903807 14 H 4.410063 3.712990 2.625170 3.035583 4.359364 15 H 3.145298 2.738529 3.803824 4.514540 4.472249 16 H 2.876106 3.243871 3.761451 3.711315 3.827271 17 H 3.694932 3.765501 3.254030 2.893226 3.825623 18 C 4.468937 3.299002 2.884121 4.027170 4.975989 19 H 4.816759 3.500921 2.878220 4.162465 5.143330 20 H 5.403305 4.314946 3.917409 4.940974 5.943131 21 C 4.027162 2.887048 3.297420 4.482261 4.981441 22 H 4.970000 3.933332 4.331117 5.451679 5.979094 23 H 4.099646 2.811307 3.431340 4.759272 5.077038 6 7 8 9 10 6 H 0.000000 7 H 2.004844 0.000000 8 O 3.302958 4.328046 0.000000 9 O 4.331385 3.297375 3.918341 0.000000 10 C 3.484372 2.626210 4.488411 3.174768 0.000000 11 C 2.686819 3.538643 3.210399 4.566939 2.631337 12 C 3.579812 3.959118 3.092108 3.922028 2.365451 13 C 3.934022 3.554680 3.856772 3.090759 1.363518 14 H 4.181287 2.823716 5.209833 2.954149 1.081771 15 H 2.926844 4.262484 3.048006 5.313692 3.703278 16 H 4.050560 4.626453 2.549017 4.061771 3.286503 17 H 4.633640 4.064481 4.017381 2.588228 2.089657 18 C 3.302789 2.713386 5.191705 4.494369 1.503882 19 H 3.301575 2.326939 5.701661 4.680250 2.148637 20 H 4.324377 3.765133 6.016379 5.253462 2.099892 21 C 2.710740 3.291972 4.494698 5.214953 2.623521 22 H 3.753296 4.313520 5.289344 6.086777 3.252387 23 H 2.254350 3.226198 4.633187 5.655843 3.395317 11 12 13 14 15 11 C 0.000000 12 C 1.364625 0.000000 13 C 2.368694 1.422222 0.000000 14 H 3.703923 3.326844 2.071460 0.000000 15 H 1.081357 2.071601 3.328302 4.768253 0.000000 16 H 2.078631 1.070587 2.156703 4.148365 2.333865 17 H 3.307314 2.166496 1.069829 2.343583 4.169181 18 C 2.621978 3.026957 2.584329 2.151313 3.605011 19 H 3.441889 3.956095 3.428139 2.409498 4.349755 20 H 3.186481 3.449630 2.967869 2.581661 4.133441 21 C 1.505481 2.597485 3.041641 3.603196 2.150861 22 H 2.111533 3.036406 3.541209 4.199440 2.560914 23 H 2.140721 3.416341 3.928628 4.292780 2.419678 16 17 18 19 20 16 H 0.000000 17 H 2.480983 0.000000 18 C 4.073709 3.509981 0.000000 19 H 4.958731 4.235575 1.076483 0.000000 20 H 4.517503 3.864423 1.081357 1.776795 0.000000 21 C 3.513526 4.095845 1.754621 2.428294 2.260176 22 H 3.936960 4.606553 2.269123 3.021929 2.257979 23 H 4.203557 4.939567 2.425408 2.697345 3.056132 21 22 23 21 C 0.000000 22 H 1.081296 0.000000 23 H 1.076392 1.775500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.537298 1.100654 -0.265068 2 6 0 0.376407 0.717375 -1.121105 3 6 0 0.393525 -0.736721 -1.101763 4 6 0 1.572957 -1.072336 -0.245467 5 8 0 2.446747 0.024996 -0.447795 6 1 0 -0.143181 0.975298 -2.016100 7 1 0 -0.121218 -1.029251 -1.989614 8 8 0 1.731026 1.977842 0.512099 9 8 0 1.794920 -1.939913 0.534626 10 6 0 -1.311641 -1.317022 0.333543 11 6 0 -1.404548 1.312674 0.332119 12 6 0 -0.928875 0.723413 1.467332 13 6 0 -0.876971 -0.697862 1.467952 14 1 0 -1.115403 -2.379610 0.282279 15 1 0 -1.280808 2.385774 0.282329 16 1 0 -0.196580 1.271935 2.023231 17 1 0 -0.155420 -1.208251 2.070780 18 6 0 -2.437288 -0.917914 -0.580399 19 1 0 -2.370431 -1.413627 -1.533612 20 1 0 -3.364432 -1.165446 -0.081934 21 6 0 -2.465078 0.835941 -0.624162 22 1 0 -3.432400 1.087773 -0.211766 23 1 0 -2.336384 1.282807 -1.594919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077290 0.8033161 0.6648929 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9041666351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000309 0.004413 0.000519 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.489054885 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0026 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 0.002457825 0.030334006 -0.021425765 2 6 -0.013330167 -0.097784796 0.005057699 3 6 -0.013095811 0.100819352 0.006167200 4 6 0.002702626 -0.030218920 -0.022303946 5 8 -0.006526955 -0.000657325 0.034013976 6 1 0.006401533 0.043686733 0.009786996 7 1 0.005871398 -0.043514293 0.009642618 8 8 0.004088967 0.004317588 -0.005882367 9 8 0.003716025 -0.004070428 -0.005474948 10 6 0.000128921 -0.047073931 0.000773496 11 6 -0.000406788 0.041429488 0.000940970 12 6 0.010951836 -0.021483976 -0.025019600 13 6 0.005123291 0.021952530 -0.019371274 14 1 0.004282281 0.002420567 -0.001326249 15 1 0.006348855 -0.002492070 -0.002758920 16 1 -0.010455527 0.002579756 0.011317496 17 1 -0.007026984 -0.001510891 0.007383252 18 6 0.003627391 0.068553618 0.015785557 19 1 -0.001404235 0.004604413 -0.003139767 20 1 -0.001696402 -0.003231818 -0.004314887 21 6 0.001893525 -0.067073509 0.017053051 22 1 -0.001165635 0.002560362 -0.003804454 23 1 -0.002485972 -0.004146457 -0.003100134 ------------------------------------------------------------------- Cartesian Forces: Max 0.100819352 RMS 0.025443809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046760589 RMS 0.007729229 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 --- -0.07799 0.00359 0.00543 0.00602 0.00990 Eigenvalues --- 0.01174 0.01291 0.01923 0.02367 0.02506 Eigenvalues --- 0.02673 0.02914 0.03395 0.03588 0.03708 Eigenvalues --- 0.04490 0.05362 0.05667 0.06254 0.06605 Eigenvalues --- 0.06813 0.06949 0.07405 0.07572 0.08178 Eigenvalues --- 0.08451 0.08797 0.10382 0.10598 0.10734 Eigenvalues --- 0.11115 0.12256 0.13586 0.14246 0.14441 Eigenvalues --- 0.15247 0.16360 0.20153 0.20571 0.23206 Eigenvalues --- 0.24765 0.25059 0.25977 0.27340 0.27854 Eigenvalues --- 0.28446 0.29711 0.30235 0.35509 0.35510 Eigenvalues --- 0.35776 0.35782 0.35802 0.35807 0.36023 Eigenvalues --- 0.36046 0.36393 0.37107 0.37130 0.54885 Eigenvalues --- 0.65781 1.10359 1.146701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53815 0.49952 0.31192 -0.17689 -0.17376 D49 D63 R15 R12 D48 1 0.15467 -0.11895 -0.11872 -0.11717 0.11275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00980 0.00159 -0.00558 -0.07799 2 R2 0.11107 0.02961 -0.00414 0.00359 3 R3 -0.00054 0.00596 0.00451 0.00543 4 R4 -0.04345 -0.17689 -0.00570 0.00602 5 R5 -0.00548 -0.00240 0.00232 0.00990 6 R6 -0.03247 0.53815 -0.04722 0.01174 7 R7 -0.00878 0.00246 -0.00365 0.01291 8 R8 -0.00526 -0.00213 0.00324 0.01923 9 R9 -0.04770 0.49952 -0.02428 0.02367 10 R10 0.10911 0.02616 -0.00108 0.02506 11 R11 -0.00062 0.00584 0.00163 0.02673 12 R12 -0.04779 -0.11717 -0.01361 0.02914 13 R13 0.00072 -0.00431 0.03510 0.03395 14 R14 -0.01923 0.00190 -0.00255 0.03588 15 R15 -0.04627 -0.11872 0.00095 0.03708 16 R16 0.00057 -0.00336 -0.01359 0.04490 17 R17 -0.01790 0.00054 -0.00181 0.05362 18 R18 -0.31510 0.31192 -0.00483 0.05667 19 R19 -0.00014 0.00553 -0.00148 0.06254 20 R20 -0.00041 0.00516 0.00162 0.06605 21 R21 -0.00272 0.00198 -0.02133 0.06813 22 R22 -0.00009 0.00298 -0.00126 0.06949 23 R23 -0.34841 0.05802 0.00050 0.07405 24 R24 -0.00011 0.00291 0.00077 0.07572 25 R25 -0.00275 0.00197 0.00521 0.08178 26 A1 -0.05531 -0.02170 -0.02025 0.08451 27 A2 -0.01296 0.01473 -0.05348 0.08797 28 A3 0.04860 0.00292 0.00674 0.10382 29 A4 0.07974 0.02409 -0.00243 0.10598 30 A5 -0.13202 0.03304 -0.00089 0.10734 31 A6 0.02905 -0.04034 -0.02520 0.11115 32 A7 0.04062 0.00314 -0.00122 0.12256 33 A8 0.00777 0.00996 0.00388 0.13586 34 A9 -0.01057 -0.05439 0.00170 0.14246 35 A10 0.07991 0.02470 0.00139 0.14441 36 A11 0.04124 0.00477 0.00016 0.15247 37 A12 0.01904 0.01309 -0.01444 0.16360 38 A13 -0.13386 0.03176 -0.00004 0.20153 39 A14 0.02724 -0.04315 -0.00786 0.20571 40 A15 -0.01357 -0.05354 -0.00581 0.23206 41 A16 -0.05548 -0.02138 -0.00041 0.24765 42 A17 -0.01304 0.01296 -0.00637 0.25059 43 A18 0.05077 0.00496 0.00026 0.25977 44 A19 0.12818 -0.04926 -0.00335 0.27340 45 A20 -0.01980 -0.02871 -0.00009 0.27854 46 A21 -0.00761 -0.04074 -0.00010 0.28446 47 A22 0.01177 -0.06590 -0.00916 0.29711 48 A23 0.09450 0.00450 0.00505 0.30235 49 A24 -0.16558 0.03365 0.00014 0.35509 50 A25 0.08310 0.01888 0.00002 0.35510 51 A26 -0.02500 -0.03343 -0.00043 0.35776 52 A27 -0.01073 -0.02768 -0.00003 0.35782 53 A28 0.00456 -0.07528 0.00002 0.35802 54 A29 0.09528 0.00178 0.00040 0.35807 55 A30 -0.16518 0.03638 -0.00006 0.36023 56 A31 0.08268 0.01514 -0.00046 0.36046 57 A32 0.08840 -0.00496 -0.00058 0.36393 58 A33 -0.04522 -0.00204 0.00000 0.37107 59 A34 -0.10254 -0.01986 0.00056 0.37130 60 A35 0.08809 -0.00539 0.00028 0.54885 61 A36 -0.03842 0.00471 0.00569 0.65781 62 A37 -0.09704 -0.01671 -0.00006 1.10359 63 A38 0.00257 0.00751 0.00144 1.14670 64 A39 -0.00015 -0.01651 0.000001000.00000 65 A40 0.07512 0.02438 0.000001000.00000 66 A41 0.00799 -0.00823 0.000001000.00000 67 A42 -0.04426 -0.00069 0.000001000.00000 68 A43 -0.04033 -0.00845 0.000001000.00000 69 A44 0.07530 0.02111 0.000001000.00000 70 A45 -0.00095 -0.01434 0.000001000.00000 71 A46 0.00254 0.00678 0.000001000.00000 72 A47 -0.03843 -0.00520 0.000001000.00000 73 A48 -0.04512 -0.00042 0.000001000.00000 74 A49 0.00799 -0.00914 0.000001000.00000 75 D1 -0.10935 0.03154 0.000001000.00000 76 D2 -0.14165 -0.09937 0.000001000.00000 77 D3 -0.07141 0.03566 0.000001000.00000 78 D4 0.08768 0.07317 0.000001000.00000 79 D5 0.05538 -0.05774 0.000001000.00000 80 D6 0.12562 0.07729 0.000001000.00000 81 D7 0.15413 -0.02238 0.000001000.00000 82 D8 -0.01887 -0.05676 0.000001000.00000 83 D9 -0.00234 -0.00069 0.000001000.00000 84 D10 0.06382 -0.08721 0.000001000.00000 85 D11 0.05975 -0.03498 0.000001000.00000 86 D12 -0.06605 0.08646 0.000001000.00000 87 D13 0.00011 -0.00006 0.000001000.00000 88 D14 -0.00396 0.05217 0.000001000.00000 89 D15 -0.06252 0.03182 0.000001000.00000 90 D16 0.00364 -0.05471 0.000001000.00000 91 D17 -0.00044 -0.00248 0.000001000.00000 92 D18 -0.18663 0.00148 0.000001000.00000 93 D19 -0.09612 -0.01048 0.000001000.00000 94 D20 -0.01260 -0.01135 0.000001000.00000 95 D21 -0.09027 0.01662 0.000001000.00000 96 D22 0.00025 0.00466 0.000001000.00000 97 D23 0.08377 0.00379 0.000001000.00000 98 D24 -0.04955 0.00538 0.000001000.00000 99 D25 0.04096 -0.00657 0.000001000.00000 100 D26 0.12448 -0.00744 0.000001000.00000 101 D27 0.11174 -0.03124 0.000001000.00000 102 D28 -0.08311 -0.06999 0.000001000.00000 103 D29 0.14333 0.09972 0.000001000.00000 104 D30 -0.05152 0.06097 0.000001000.00000 105 D31 0.06196 -0.03796 0.000001000.00000 106 D32 -0.13289 -0.07671 0.000001000.00000 107 D33 0.09258 -0.01135 0.000001000.00000 108 D34 0.00055 -0.00132 0.000001000.00000 109 D35 -0.08424 -0.00533 0.000001000.00000 110 D36 0.19164 0.00434 0.000001000.00000 111 D37 0.09962 0.01436 0.000001000.00000 112 D38 0.01483 0.01036 0.000001000.00000 113 D39 0.05007 -0.00260 0.000001000.00000 114 D40 -0.04196 0.00742 0.000001000.00000 115 D41 -0.12674 0.00342 0.000001000.00000 116 D42 -0.15482 0.02212 0.000001000.00000 117 D43 0.01781 0.05478 0.000001000.00000 118 D44 -0.03768 0.01273 0.000001000.00000 119 D45 0.09011 0.05464 0.000001000.00000 120 D46 -0.03215 -0.04704 0.000001000.00000 121 D47 0.09564 -0.00513 0.000001000.00000 122 D48 0.03137 0.11275 0.000001000.00000 123 D49 0.15916 0.15467 0.000001000.00000 124 D50 0.04203 0.01712 0.000001000.00000 125 D51 0.05343 0.00060 0.000001000.00000 126 D52 0.04117 -0.00537 0.000001000.00000 127 D53 -0.03511 -0.06618 0.000001000.00000 128 D54 -0.02371 -0.08270 0.000001000.00000 129 D55 -0.03597 -0.08867 0.000001000.00000 130 D56 0.03184 0.08560 0.000001000.00000 131 D57 0.04324 0.06908 0.000001000.00000 132 D58 0.03098 0.06311 0.000001000.00000 133 D59 0.03048 -0.00064 0.000001000.00000 134 D60 -0.10919 -0.05545 0.000001000.00000 135 D61 0.03178 0.04751 0.000001000.00000 136 D62 -0.10789 -0.00730 0.000001000.00000 137 D63 -0.03613 -0.11895 0.000001000.00000 138 D64 -0.17580 -0.17376 0.000001000.00000 139 D65 -0.02024 0.01023 0.000001000.00000 140 D66 -0.02917 0.00775 0.000001000.00000 141 D67 -0.01829 -0.00872 0.000001000.00000 142 D68 0.05158 0.11012 0.000001000.00000 143 D69 0.04265 0.10764 0.000001000.00000 144 D70 0.05352 0.09117 0.000001000.00000 145 D71 -0.01936 -0.04855 0.000001000.00000 146 D72 -0.02830 -0.05103 0.000001000.00000 147 D73 -0.01742 -0.06750 0.000001000.00000 148 D74 0.00256 -0.00219 0.000001000.00000 149 D75 -0.11012 -0.03896 0.000001000.00000 150 D76 0.12535 0.04813 0.000001000.00000 151 D77 0.01267 0.01137 0.000001000.00000 152 D78 -0.01367 -0.01320 0.000001000.00000 153 D79 -0.02610 -0.00338 0.000001000.00000 154 D80 0.01783 0.01206 0.000001000.00000 155 D81 -0.04649 -0.04259 0.000001000.00000 156 D82 -0.05892 -0.03277 0.000001000.00000 157 D83 -0.01499 -0.01733 0.000001000.00000 158 D84 -0.00240 -0.02587 0.000001000.00000 159 D85 -0.01483 -0.01605 0.000001000.00000 160 D86 0.02909 -0.00061 0.000001000.00000 RFO step: Lambda0=3.977235131D-04 Lambda=-7.60997959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.02955080 RMS(Int)= 0.00153067 Iteration 2 RMS(Cart)= 0.00139776 RMS(Int)= 0.00081366 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00081365 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82030 0.00215 0.00000 0.00860 0.00856 2.82886 R2 2.68416 0.00316 0.00000 -0.00082 -0.00069 2.68347 R3 2.24470 -0.00022 0.00000 -0.00130 -0.00130 2.24340 R4 2.74828 -0.02286 0.00000 -0.08974 -0.08980 2.65848 R5 2.01547 0.00019 0.00000 0.00175 0.00175 2.01722 R6 4.48707 -0.00432 0.00000 -0.00152 -0.00158 4.48549 R7 2.82635 0.00215 0.00000 0.00799 0.00795 2.83430 R8 2.01662 0.00020 0.00000 0.00167 0.00167 2.01830 R9 4.35230 -0.00363 0.00000 0.00439 0.00450 4.35680 R10 2.67821 0.00266 0.00000 -0.00177 -0.00166 2.67655 R11 2.24432 -0.00006 0.00000 -0.00094 -0.00094 2.24339 R12 2.57668 -0.00570 0.00000 -0.00657 -0.00672 2.56995 R13 2.04425 -0.00161 0.00000 -0.00514 -0.00514 2.03912 R14 2.84192 0.00094 0.00000 0.00896 0.00909 2.85102 R15 2.57877 -0.00579 0.00000 -0.00674 -0.00694 2.57183 R16 2.04347 -0.00153 0.00000 -0.00489 -0.00489 2.03858 R17 2.84495 0.00084 0.00000 0.00785 0.00790 2.85285 R18 2.68761 -0.00761 0.00000 -0.00161 -0.00199 2.68562 R19 2.02312 0.00064 0.00000 0.00161 0.00161 2.02473 R20 2.02168 0.00065 0.00000 0.00177 0.00177 2.02345 R21 2.03426 0.00057 0.00000 0.00234 0.00234 2.03660 R22 2.04347 0.00042 0.00000 0.00126 0.00126 2.04473 R23 3.31575 -0.04676 0.00000 -0.17501 -0.17473 3.14102 R24 2.04335 0.00040 0.00000 0.00126 0.00126 2.04461 R25 2.03409 0.00057 0.00000 0.00239 0.00239 2.03648 A1 1.80263 -0.00230 0.00000 -0.00316 -0.00446 1.79818 A2 2.33476 0.00104 0.00000 0.00144 0.00184 2.33659 A3 2.14003 0.00055 0.00000 -0.00092 -0.00031 2.13971 A4 1.81315 0.00693 0.00000 0.02550 0.02549 1.83864 A5 2.49504 -0.01918 0.00000 -0.09060 -0.09136 2.40368 A6 1.73959 0.00320 0.00000 0.00771 0.00584 1.74543 A7 1.83246 0.01107 0.00000 0.07226 0.07380 1.90626 A8 1.82488 0.00282 0.00000 0.01514 0.01517 1.84005 A9 1.65846 -0.00214 0.00000 -0.02177 -0.02473 1.63373 A10 1.81446 0.00685 0.00000 0.02495 0.02489 1.83935 A11 1.83106 0.01096 0.00000 0.07210 0.07369 1.90475 A12 1.82502 0.00396 0.00000 0.02057 0.02071 1.84573 A13 2.49012 -0.01908 0.00000 -0.08994 -0.09074 2.39938 A14 1.74213 0.00286 0.00000 0.00516 0.00316 1.74530 A15 1.66323 -0.00229 0.00000 -0.02190 -0.02526 1.63797 A16 1.80361 -0.00218 0.00000 -0.00257 -0.00384 1.79976 A17 2.32865 0.00092 0.00000 0.00116 0.00156 2.33020 A18 2.14617 0.00062 0.00000 -0.00099 -0.00041 2.14576 A19 1.74490 0.00666 0.00000 0.03161 0.03162 1.77653 A20 1.73965 -0.00024 0.00000 -0.00972 -0.01079 1.72886 A21 1.65455 0.00168 0.00000 0.00609 0.00652 1.66107 A22 1.67957 -0.00053 0.00000 -0.01365 -0.01508 1.66449 A23 2.01267 0.00503 0.00000 0.02340 0.02333 2.03600 A24 2.24428 -0.01433 0.00000 -0.05506 -0.05520 2.18908 A25 1.94729 0.00951 0.00000 0.04185 0.04209 1.98938 A26 1.71068 -0.00030 0.00000 -0.00885 -0.00975 1.70093 A27 1.70600 0.00033 0.00000 -0.00032 0.00012 1.70612 A28 1.63105 0.00004 0.00000 -0.01120 -0.01237 1.61869 A29 2.01189 0.00506 0.00000 0.02264 0.02254 2.03443 A30 2.26169 -0.01456 0.00000 -0.05550 -0.05556 2.20613 A31 1.94508 0.00960 0.00000 0.04151 0.04172 1.98681 A32 2.03153 0.00382 0.00000 0.01604 0.01627 2.04781 A33 2.03660 0.00307 0.00000 0.00997 0.00973 2.04633 A34 2.07925 -0.00367 0.00000 -0.01118 -0.01159 2.06766 A35 2.02839 0.00344 0.00000 0.01464 0.01502 2.04341 A36 2.05688 0.00236 0.00000 0.00699 0.00675 2.06363 A37 2.09626 -0.00404 0.00000 -0.01360 -0.01387 2.08239 A38 1.94920 -0.00024 0.00000 -0.00178 -0.00157 1.94763 A39 1.87640 -0.00086 0.00000 -0.01100 -0.01170 1.86469 A40 1.86741 0.00935 0.00000 0.04363 0.04383 1.91124 A41 1.93480 -0.00005 0.00000 -0.01178 -0.01178 1.92302 A42 2.02549 -0.00825 0.00000 -0.03266 -0.03287 1.99262 A43 1.79951 0.00067 0.00000 0.01671 0.01661 1.81612 A44 1.86453 0.00915 0.00000 0.04217 0.04232 1.90685 A45 1.89039 -0.00095 0.00000 -0.01035 -0.01100 1.87940 A46 1.93604 -0.00008 0.00000 -0.00120 -0.00097 1.93507 A47 1.81054 0.00031 0.00000 0.01440 0.01432 1.82486 A48 2.02147 -0.00784 0.00000 -0.03037 -0.03059 1.99087 A49 1.93289 -0.00009 0.00000 -0.01204 -0.01207 1.92082 D1 0.52377 -0.00882 0.00000 -0.04208 -0.04285 0.48092 D2 -1.92565 -0.01585 0.00000 -0.10975 -0.10714 -2.03278 D3 2.40428 -0.00303 0.00000 -0.01701 -0.01782 2.38646 D4 -2.50026 -0.00157 0.00000 -0.01520 -0.01602 -2.51627 D5 1.33351 -0.00861 0.00000 -0.08287 -0.08030 1.25321 D6 -0.61975 0.00422 0.00000 0.00987 0.00902 -0.61073 D7 -0.84482 0.01492 0.00000 0.06939 0.07028 -0.77454 D8 2.19605 0.00879 0.00000 0.04659 0.04757 2.24362 D9 -0.00928 -0.00012 0.00000 -0.00039 -0.00042 -0.00970 D10 -2.73351 0.00868 0.00000 0.02517 0.02269 -2.71082 D11 1.81019 0.00652 0.00000 0.02008 0.01883 1.82902 D12 2.72294 -0.00875 0.00000 -0.02545 -0.02287 2.70007 D13 -0.00129 0.00005 0.00000 0.00011 0.00024 -0.00105 D14 -1.74077 -0.00211 0.00000 -0.00497 -0.00362 -1.74439 D15 -1.82552 -0.00676 0.00000 -0.02198 -0.02073 -1.84625 D16 1.73344 0.00203 0.00000 0.00358 0.00238 1.73581 D17 -0.00605 -0.00013 0.00000 -0.00151 -0.00148 -0.00753 D18 -0.82717 -0.01395 0.00000 -0.05067 -0.05042 -0.87759 D19 1.21517 -0.00871 0.00000 -0.02931 -0.02928 1.18589 D20 -3.10974 0.00109 0.00000 0.01093 0.01100 -3.09874 D21 1.04390 -0.00480 0.00000 -0.01708 -0.01706 1.02683 D22 3.08624 0.00044 0.00000 0.00428 0.00407 3.09031 D23 -1.23867 0.01024 0.00000 0.04451 0.04436 -1.19431 D24 2.91009 0.00664 0.00000 0.05468 0.05536 2.96545 D25 -1.33075 0.01188 0.00000 0.07604 0.07649 -1.25426 D26 0.62753 0.02168 0.00000 0.11628 0.11678 0.74430 D27 -0.50927 0.00887 0.00000 0.04243 0.04324 -0.46603 D28 2.52605 0.00171 0.00000 0.01564 0.01646 2.54251 D29 1.92999 0.01573 0.00000 0.10970 0.10713 2.03713 D30 -1.31787 0.00856 0.00000 0.08291 0.08035 -1.23753 D31 -2.39107 0.00196 0.00000 0.01239 0.01324 -2.37783 D32 0.64425 -0.00520 0.00000 -0.01440 -0.01354 0.63070 D33 -1.04184 0.00513 0.00000 0.02085 0.02083 -1.02101 D34 -3.07900 -0.00041 0.00000 -0.00293 -0.00272 -3.08172 D35 1.24325 -0.01025 0.00000 -0.04449 -0.04430 1.19895 D36 0.83148 0.01440 0.00000 0.05452 0.05426 0.88574 D37 -1.20568 0.00886 0.00000 0.03074 0.03070 -1.17498 D38 3.11658 -0.00097 0.00000 -0.01082 -0.01088 3.10570 D39 -2.90802 -0.00637 0.00000 -0.05177 -0.05239 -2.96042 D40 1.33800 -0.01190 0.00000 -0.07556 -0.07595 1.26205 D41 -0.62293 -0.02174 0.00000 -0.11711 -0.11753 -0.74046 D42 0.83787 -0.01485 0.00000 -0.06892 -0.06984 0.76803 D43 -2.21177 -0.00871 0.00000 -0.04593 -0.04690 -2.25866 D44 1.22556 -0.00594 0.00000 -0.02493 -0.02456 1.20100 D45 -1.44831 -0.00859 0.00000 -0.03842 -0.03824 -1.48655 D46 2.97178 -0.00286 0.00000 -0.01696 -0.01681 2.95496 D47 0.29791 -0.00551 0.00000 -0.03044 -0.03049 0.26742 D48 -0.62583 0.00082 0.00000 0.02437 0.02432 -0.60151 D49 2.98349 -0.00183 0.00000 0.01089 0.01064 2.99413 D50 0.97040 0.00198 0.00000 0.01645 0.01614 0.98655 D51 3.09645 0.00120 0.00000 -0.00656 -0.00692 3.08953 D52 -1.26368 0.00578 0.00000 0.02716 0.02675 -1.23694 D53 2.84947 -0.00409 0.00000 -0.02869 -0.02821 2.82126 D54 -1.30767 -0.00487 0.00000 -0.05171 -0.05128 -1.35895 D55 0.61539 -0.00029 0.00000 -0.01798 -0.01761 0.59778 D56 -0.73446 -0.00119 0.00000 0.00863 0.00883 -0.72563 D57 1.39159 -0.00197 0.00000 -0.01439 -0.01423 1.37735 D58 -2.96854 0.00261 0.00000 0.01933 0.01944 -2.94911 D59 -1.17784 0.00429 0.00000 0.01696 0.01668 -1.16116 D60 1.42399 0.00896 0.00000 0.04020 0.04017 1.46416 D61 -2.96738 0.00280 0.00000 0.01624 0.01612 -2.95126 D62 -0.36555 0.00747 0.00000 0.03948 0.03960 -0.32594 D63 0.58955 -0.00041 0.00000 -0.02280 -0.02279 0.56676 D64 -3.09181 0.00426 0.00000 0.00044 0.00070 -3.09111 D65 1.29013 -0.00460 0.00000 -0.01777 -0.01752 1.27262 D66 -3.05247 -0.00035 0.00000 0.01396 0.01418 -3.03830 D67 -0.92775 -0.00114 0.00000 -0.00850 -0.00834 -0.93609 D68 -0.51390 -0.00047 0.00000 0.01796 0.01768 -0.49622 D69 1.42668 0.00378 0.00000 0.04969 0.04937 1.47605 D70 -2.73179 0.00299 0.00000 0.02723 0.02686 -2.70493 D71 3.03051 -0.00299 0.00000 -0.01737 -0.01746 3.01305 D72 -1.31209 0.00126 0.00000 0.01436 0.01424 -1.29786 D73 0.81263 0.00048 0.00000 -0.00810 -0.00828 0.80435 D74 -0.00246 0.00049 0.00000 0.00125 0.00126 -0.00120 D75 2.66024 0.00508 0.00000 0.02112 0.02105 2.68129 D76 -2.59054 -0.00654 0.00000 -0.02967 -0.02953 -2.62007 D77 0.07216 -0.00195 0.00000 -0.00980 -0.00974 0.06242 D78 -0.05703 0.00002 0.00000 -0.00211 -0.00217 -0.05920 D79 -2.05230 -0.00276 0.00000 -0.01396 -0.01455 -2.06686 D80 2.10926 0.00171 0.00000 0.00855 0.00803 2.11729 D81 -2.24582 -0.00134 0.00000 -0.01181 -0.01135 -2.25717 D82 2.04209 -0.00412 0.00000 -0.02365 -0.02373 2.01836 D83 -0.07953 0.00035 0.00000 -0.00114 -0.00114 -0.08068 D84 1.91892 0.00295 0.00000 0.00963 0.01019 1.92912 D85 -0.07635 0.00017 0.00000 -0.00222 -0.00218 -0.07853 D86 -2.19797 0.00464 0.00000 0.02029 0.02040 -2.17757 Item Value Threshold Converged? Maximum Force 0.046761 0.000450 NO RMS Force 0.007729 0.000300 NO Maximum Displacement 0.147923 0.001800 NO RMS Displacement 0.029641 0.001200 NO Predicted change in Energy=-3.961662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462349 1.100943 0.051225 2 6 0 0.327204 0.714457 -0.844868 3 6 0 0.313910 -0.692284 -0.843271 4 6 0 1.452162 -1.100009 0.044244 5 8 0 2.345767 -0.005678 -0.055810 6 1 0 -0.124958 1.069145 -1.744443 7 1 0 -0.146308 -1.039054 -1.742522 8 8 0 1.637640 1.987042 0.821580 9 8 0 1.619188 -2.003195 0.796364 10 6 0 -1.468405 -1.299875 0.486994 11 6 0 -1.508876 1.364792 0.511577 12 6 0 -1.116549 0.736117 1.653083 13 6 0 -1.093921 -0.684818 1.640667 14 1 0 -1.281682 -2.360615 0.421268 15 1 0 -1.350620 2.431051 0.469253 16 1 0 -0.420542 1.252501 2.283087 17 1 0 -0.427607 -1.204257 2.298504 18 6 0 -2.529670 -0.803961 -0.463766 19 1 0 -2.435788 -1.259994 -1.435724 20 1 0 -3.486113 -1.054979 -0.024472 21 6 0 -2.520305 0.857994 -0.488048 22 1 0 -3.502717 1.140677 -0.133644 23 1 0 -2.342790 1.282312 -1.462621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496966 0.000000 3 C 2.309696 1.406804 0.000000 4 C 2.200987 2.312648 1.499847 0.000000 5 O 1.420033 2.283814 2.284724 1.416369 0.000000 6 H 2.396868 1.067468 2.026659 3.223653 3.179813 7 H 3.222560 2.026030 1.068037 2.398199 3.181714 8 O 1.187158 2.472603 3.420932 3.188814 2.289583 9 O 3.196170 3.427608 2.471971 1.187151 2.290020 10 C 3.813547 3.009253 2.305520 2.960690 4.064172 11 C 3.018231 2.373619 3.064266 3.880901 4.130181 12 C 3.057737 2.885247 3.212215 3.543726 3.931692 13 C 3.499969 3.186762 2.855169 3.033725 3.894961 14 H 4.432722 3.694277 2.632167 3.034004 4.351060 15 H 3.139542 2.736549 3.774732 4.528201 4.458320 16 H 2.923945 3.260785 3.754427 3.748832 3.834830 17 H 3.733114 3.759254 3.268442 2.937020 3.830273 18 C 4.453098 3.257692 2.870965 4.025010 4.957173 19 H 4.793798 3.446982 2.869518 4.163178 5.132322 20 H 5.398240 4.283146 3.904120 4.938958 5.925609 21 C 4.026335 2.873366 3.249973 4.460674 4.960990 22 H 4.968664 3.918647 4.293012 5.440877 5.960281 23 H 4.099232 2.798740 3.367592 4.727342 5.061680 6 7 8 9 10 6 H 0.000000 7 H 2.108308 0.000000 8 O 3.245576 4.349063 0.000000 9 O 4.351668 3.239211 3.990359 0.000000 10 C 3.520855 2.605132 4.534676 3.181760 0.000000 11 C 2.663130 3.565954 3.222400 4.605347 2.665087 12 C 3.554904 3.952560 3.137158 3.965104 2.372515 13 C 3.933732 3.531207 3.907833 3.132399 1.359961 14 H 4.218006 2.778055 5.252124 2.946776 1.079053 15 H 2.873584 4.287650 3.041541 5.346895 3.732826 16 H 4.042522 4.640254 2.629004 4.119514 3.292201 17 H 4.648158 4.054173 4.078104 2.661596 2.091404 18 C 3.306251 2.714940 5.177671 4.498789 1.508694 19 H 3.295471 2.320486 5.677277 4.688005 2.152734 20 H 4.332155 3.755828 6.018516 5.257088 2.095881 21 C 2.713080 3.287607 4.503153 5.193411 2.591062 22 H 3.742866 4.313374 5.296419 6.081344 3.237268 23 H 2.245805 3.208055 4.643064 5.620929 3.351603 11 12 13 14 15 11 C 0.000000 12 C 1.360951 0.000000 13 C 2.376538 1.421169 0.000000 14 H 3.733421 3.336823 2.080982 0.000000 15 H 1.078770 2.080635 3.338674 4.792402 0.000000 16 H 2.082145 1.071440 2.149266 4.154821 2.354573 17 H 3.310931 2.157837 1.070766 2.364450 4.172957 18 C 2.587818 2.974861 2.550335 2.182643 3.567350 19 H 3.397152 3.907118 3.405234 2.447805 4.293056 20 H 3.170506 3.411312 2.938076 2.600555 4.117827 21 C 1.509663 2.563168 2.991032 3.566580 2.181535 22 H 2.107590 3.008298 3.504698 4.183296 2.580711 23 H 2.144685 3.392582 3.880680 4.236262 2.456856 16 17 18 19 20 16 H 0.000000 17 H 2.456816 0.000000 18 C 4.027736 3.494144 0.000000 19 H 4.919695 4.240325 1.077720 0.000000 20 H 4.477390 3.843561 1.082023 1.771114 0.000000 21 C 3.499119 4.049338 1.662159 2.321875 2.192522 22 H 3.918277 4.568408 2.199413 2.932058 2.198431 23 H 4.210256 4.898675 2.320597 2.544148 2.972943 21 22 23 21 C 0.000000 22 H 1.081963 0.000000 23 H 1.077660 1.769653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.547873 1.113094 -0.262176 2 6 0 0.381693 0.696990 -1.103479 3 6 0 0.393753 -0.709666 -1.086950 4 6 0 1.576926 -1.087643 -0.246251 5 8 0 2.445490 0.020991 -0.396674 6 1 0 -0.115735 1.033814 -1.985865 7 1 0 -0.099108 -1.074287 -1.961502 8 8 0 1.740793 2.010528 0.490644 9 8 0 1.792931 -1.979456 0.506968 10 6 0 -1.317384 -1.333707 0.326558 11 6 0 -1.404596 1.329953 0.325715 12 6 0 -0.951417 0.720809 1.455211 13 6 0 -0.903835 -0.699563 1.456307 14 1 0 -1.114695 -2.391676 0.263506 15 1 0 -1.267524 2.398288 0.265597 16 1 0 -0.237872 1.256178 2.048689 17 1 0 -0.200124 -1.200010 2.089462 18 6 0 -2.428010 -0.866907 -0.581608 19 1 0 -2.368614 -1.331871 -1.552052 20 1 0 -3.359630 -1.129784 -0.098129 21 6 0 -2.449572 0.794591 -0.623230 22 1 0 -3.420436 1.063914 -0.228855 23 1 0 -2.322565 1.211224 -1.608946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073657 0.8068204 0.6615070 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0081885032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000794 0.002501 0.000966 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.527292702 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0023 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 -0.002247720 0.016388433 -0.015068814 2 6 -0.006732054 -0.064580825 -0.002463398 3 6 -0.006319286 0.067173578 -0.001776419 4 6 -0.002083473 -0.016700755 -0.015818712 5 8 -0.004444561 -0.000403935 0.031114573 6 1 0.004606100 0.034887686 0.011887153 7 1 0.004241457 -0.034712759 0.011620364 8 8 0.004929044 0.006222166 -0.007390866 9 8 0.004601867 -0.005878423 -0.007061968 10 6 -0.003142603 -0.032443208 0.003733647 11 6 -0.002835276 0.027776114 0.003694740 12 6 0.012488920 -0.012833680 -0.021257585 13 6 0.007685493 0.013388223 -0.016625119 14 1 0.002310005 0.001928357 -0.001644403 15 1 0.004055827 -0.002065826 -0.002895518 16 1 -0.009793897 0.002542405 0.009591247 17 1 -0.006607858 -0.001608239 0.006251491 18 6 0.003322935 0.044385908 0.012886497 19 1 -0.001441898 0.002362251 -0.001924339 20 1 -0.001414681 -0.005179187 -0.004470479 21 6 0.002120114 -0.043182644 0.013646775 22 1 -0.000839902 0.004558441 -0.004062364 23 1 -0.002458554 -0.002024081 -0.001966503 ------------------------------------------------------------------- Cartesian Forces: Max 0.067173578 RMS 0.017673714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025296271 RMS 0.005509660 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 --- -0.07799 0.00354 0.00533 0.00572 0.01003 Eigenvalues --- 0.01196 0.01254 0.01841 0.02308 0.02495 Eigenvalues --- 0.02830 0.03038 0.03546 0.03593 0.03726 Eigenvalues --- 0.04489 0.05209 0.05525 0.06436 0.06882 Eigenvalues --- 0.06928 0.07090 0.07357 0.07900 0.08159 Eigenvalues --- 0.08762 0.08949 0.10471 0.10870 0.10952 Eigenvalues --- 0.11552 0.12603 0.13753 0.14462 0.14641 Eigenvalues --- 0.15321 0.16379 0.20173 0.20557 0.23299 Eigenvalues --- 0.24651 0.25229 0.25937 0.27323 0.28103 Eigenvalues --- 0.28470 0.29815 0.30195 0.35510 0.35510 Eigenvalues --- 0.35780 0.35782 0.35802 0.35811 0.36023 Eigenvalues --- 0.36050 0.36451 0.37107 0.37132 0.55411 Eigenvalues --- 0.65739 1.10359 1.146681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53838 0.50002 0.31280 -0.17692 -0.17277 D49 R15 D63 R12 D48 1 0.15404 -0.11942 -0.11934 -0.11768 0.11360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00643 0.00103 -0.00247 -0.07799 2 R2 0.10161 0.03001 -0.00341 0.00354 3 R3 -0.00061 0.00605 0.00248 0.00533 4 R4 -0.04878 -0.17692 -0.00337 0.00572 5 R5 -0.00397 -0.00258 0.00074 0.01003 6 R6 -0.07995 0.53838 -0.03457 0.01196 7 R7 -0.00583 0.00192 -0.00670 0.01254 8 R8 -0.00381 -0.00230 0.00265 0.01841 9 R9 -0.08908 0.50002 0.01598 0.02308 10 R10 0.09969 0.02655 0.00105 0.02495 11 R11 -0.00061 0.00593 -0.00013 0.02830 12 R12 -0.03697 -0.11768 0.00739 0.03038 13 R13 -0.00020 -0.00446 0.00194 0.03546 14 R14 -0.01357 0.00223 -0.00254 0.03593 15 R15 -0.03592 -0.11942 -0.02891 0.03726 16 R16 -0.00028 -0.00350 -0.01166 0.04489 17 R17 -0.01270 0.00080 -0.00106 0.05209 18 R18 -0.30276 0.31280 -0.00258 0.05525 19 R19 0.00013 0.00559 -0.00117 0.06436 20 R20 -0.00006 0.00522 0.01173 0.06882 21 R21 -0.00175 0.00206 0.00376 0.06928 22 R22 0.00012 0.00310 0.01110 0.07090 23 R23 -0.36240 0.06078 0.00019 0.07357 24 R24 0.00010 0.00304 -0.00121 0.07900 25 R25 -0.00177 0.00205 0.00010 0.08159 26 A1 -0.05210 -0.02024 -0.01729 0.08762 27 A2 -0.01528 0.01341 -0.03071 0.08949 28 A3 0.04465 0.00189 0.00098 0.10471 29 A4 0.07998 0.02524 -0.00037 0.10870 30 A5 -0.15530 0.02771 0.00223 0.10952 31 A6 0.02846 -0.04177 -0.02194 0.11552 32 A7 0.05879 0.00494 -0.00061 0.12603 33 A8 0.01233 0.00873 -0.00068 0.13753 34 A9 -0.01122 -0.05711 0.00103 0.14462 35 A10 0.07992 0.02602 0.00052 0.14641 36 A11 0.05945 0.00678 0.00076 0.15321 37 A12 0.02378 0.01216 -0.01168 0.16379 38 A13 -0.15692 0.02607 -0.00004 0.20173 39 A14 0.02542 -0.04473 -0.00517 0.20557 40 A15 -0.01516 -0.05665 -0.00335 0.23299 41 A16 -0.05225 -0.02002 -0.00010 0.24651 42 A17 -0.01512 0.01172 -0.00320 0.25229 43 A18 0.04642 0.00399 0.00016 0.25937 44 A19 0.13510 -0.04735 -0.00190 0.27323 45 A20 -0.02148 -0.03073 -0.00004 0.28103 46 A21 0.00321 -0.04023 0.00008 0.28470 47 A22 0.00833 -0.06697 -0.00672 0.29815 48 A23 0.09281 0.00492 0.00197 0.30195 49 A24 -0.17259 0.03047 0.00015 0.35510 50 A25 0.08723 0.01886 0.00017 0.35510 51 A26 -0.02488 -0.03571 -0.00054 0.35780 52 A27 -0.00226 -0.02737 -0.00012 0.35782 53 A28 0.00458 -0.07654 0.00002 0.35802 54 A29 0.09353 0.00228 0.00059 0.35811 55 A30 -0.17272 0.03299 -0.00004 0.36023 56 A31 0.08698 0.01516 -0.00062 0.36050 57 A32 0.08681 -0.00244 -0.00067 0.36451 58 A33 -0.03577 -0.00130 0.00000 0.37107 59 A34 -0.09311 -0.02046 0.00050 0.37132 60 A35 0.08613 -0.00303 0.00014 0.55411 61 A36 -0.03177 0.00484 0.00452 0.65739 62 A37 -0.08936 -0.01758 -0.00002 1.10359 63 A38 0.00151 0.00718 0.00180 1.14668 64 A39 -0.00155 -0.01679 0.000001000.00000 65 A40 0.07991 0.02574 0.000001000.00000 66 A41 0.00357 -0.00893 0.000001000.00000 67 A42 -0.05090 -0.00055 0.000001000.00000 68 A43 -0.03186 -0.00917 0.000001000.00000 69 A44 0.07979 0.02225 0.000001000.00000 70 A45 -0.00289 -0.01491 0.000001000.00000 71 A46 0.00222 0.00679 0.000001000.00000 72 A47 -0.03071 -0.00591 0.000001000.00000 73 A48 -0.05132 -0.00020 0.000001000.00000 74 A49 0.00361 -0.00981 0.000001000.00000 75 D1 -0.12704 0.02954 0.000001000.00000 76 D2 -0.14483 -0.09442 0.000001000.00000 77 D3 -0.08120 0.03136 0.000001000.00000 78 D4 0.05738 0.07095 0.000001000.00000 79 D5 0.03959 -0.05301 0.000001000.00000 80 D6 0.10322 0.07276 0.000001000.00000 81 D7 0.18327 -0.02061 0.000001000.00000 82 D8 0.02056 -0.05449 0.000001000.00000 83 D9 -0.00197 -0.00074 0.000001000.00000 84 D10 0.07732 -0.09185 0.000001000.00000 85 D11 0.06405 -0.03599 0.000001000.00000 86 D12 -0.07883 0.09120 0.000001000.00000 87 D13 0.00046 0.00009 0.000001000.00000 88 D14 -0.01282 0.05596 0.000001000.00000 89 D15 -0.06650 0.03287 0.000001000.00000 90 D16 0.01279 -0.05824 0.000001000.00000 91 D17 -0.00048 -0.00238 0.000001000.00000 92 D18 -0.18930 0.00096 0.000001000.00000 93 D19 -0.09875 -0.01078 0.000001000.00000 94 D20 -0.00987 -0.01164 0.000001000.00000 95 D21 -0.08977 0.01581 0.000001000.00000 96 D22 0.00077 0.00408 0.000001000.00000 97 D23 0.08965 0.00321 0.000001000.00000 98 D24 -0.02938 0.00425 0.000001000.00000 99 D25 0.06116 -0.00749 0.000001000.00000 100 D26 0.15004 -0.00835 0.000001000.00000 101 D27 0.12896 -0.02909 0.000001000.00000 102 D28 -0.05395 -0.06777 0.000001000.00000 103 D29 0.14641 0.09500 0.000001000.00000 104 D30 -0.03650 0.05632 0.000001000.00000 105 D31 0.07162 -0.03372 0.000001000.00000 106 D32 -0.11129 -0.07240 0.000001000.00000 107 D33 0.09220 -0.01067 0.000001000.00000 108 D34 -0.00008 -0.00077 0.000001000.00000 109 D35 -0.09024 -0.00449 0.000001000.00000 110 D36 0.19425 0.00471 0.000001000.00000 111 D37 0.10197 0.01462 0.000001000.00000 112 D38 0.01182 0.01090 0.000001000.00000 113 D39 0.03018 -0.00142 0.000001000.00000 114 D40 -0.06211 0.00848 0.000001000.00000 115 D41 -0.15226 0.00476 0.000001000.00000 116 D42 -0.18364 0.02032 0.000001000.00000 117 D43 -0.02080 0.05269 0.000001000.00000 118 D44 -0.04356 0.01497 0.000001000.00000 119 D45 0.05920 0.05541 0.000001000.00000 120 D46 -0.02780 -0.04653 0.000001000.00000 121 D47 0.07496 -0.00609 0.000001000.00000 122 D48 0.01959 0.11360 0.000001000.00000 123 D49 0.12235 0.15404 0.000001000.00000 124 D50 0.04315 0.01481 0.000001000.00000 125 D51 0.04741 -0.00261 0.000001000.00000 126 D52 0.04726 -0.00963 0.000001000.00000 127 D53 -0.02756 -0.06615 0.000001000.00000 128 D54 -0.02330 -0.08358 0.000001000.00000 129 D55 -0.02345 -0.09059 0.000001000.00000 130 D56 0.02194 0.08730 0.000001000.00000 131 D57 0.02621 0.06987 0.000001000.00000 132 D58 0.02606 0.06286 0.000001000.00000 133 D59 0.03428 -0.00317 0.000001000.00000 134 D60 -0.07597 -0.05660 0.000001000.00000 135 D61 0.02737 0.04693 0.000001000.00000 136 D62 -0.08288 -0.00649 0.000001000.00000 137 D63 -0.02207 -0.11934 0.000001000.00000 138 D64 -0.13232 -0.17277 0.000001000.00000 139 D65 -0.02719 0.01498 0.000001000.00000 140 D66 -0.02512 0.01140 0.000001000.00000 141 D67 -0.02120 -0.00596 0.000001000.00000 142 D68 0.03462 0.11170 0.000001000.00000 143 D69 0.03669 0.10813 0.000001000.00000 144 D70 0.04061 0.09076 0.000001000.00000 145 D71 -0.01677 -0.04819 0.000001000.00000 146 D72 -0.01470 -0.05177 0.000001000.00000 147 D73 -0.01079 -0.06913 0.000001000.00000 148 D74 0.00287 -0.00201 0.000001000.00000 149 D75 -0.08485 -0.03681 0.000001000.00000 150 D76 0.09630 0.04622 0.000001000.00000 151 D77 0.00858 0.01142 0.000001000.00000 152 D78 -0.01162 -0.01366 0.000001000.00000 153 D79 -0.02861 -0.00352 0.000001000.00000 154 D80 0.01630 0.01262 0.000001000.00000 155 D81 -0.03962 -0.04370 0.000001000.00000 156 D82 -0.05661 -0.03356 0.000001000.00000 157 D83 -0.01170 -0.01743 0.000001000.00000 158 D84 0.00517 -0.02636 0.000001000.00000 159 D85 -0.01182 -0.01622 0.000001000.00000 160 D86 0.03309 -0.00008 0.000001000.00000 RFO step: Lambda0=7.819536913D-05 Lambda=-5.07824338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.03407824 RMS(Int)= 0.00213287 Iteration 2 RMS(Cart)= 0.00177599 RMS(Int)= 0.00113768 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00113767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82886 0.00025 0.00000 0.00292 0.00291 2.83177 R2 2.68347 0.00282 0.00000 -0.00130 -0.00123 2.68224 R3 2.24340 0.00058 0.00000 0.00012 0.00012 2.24352 R4 2.65848 -0.01093 0.00000 -0.05715 -0.05723 2.60124 R5 2.01722 -0.00038 0.00000 -0.00042 -0.00042 2.01680 R6 4.48549 -0.00225 0.00000 -0.01871 -0.01885 4.46664 R7 2.83430 0.00027 0.00000 0.00216 0.00214 2.83644 R8 2.01830 -0.00034 0.00000 -0.00044 -0.00044 2.01786 R9 4.35680 -0.00102 0.00000 -0.00430 -0.00417 4.35263 R10 2.67655 0.00257 0.00000 -0.00179 -0.00177 2.67478 R11 2.24339 0.00065 0.00000 0.00046 0.00046 2.24385 R12 2.56995 -0.00495 0.00000 -0.00921 -0.00936 2.56060 R13 2.03912 -0.00140 0.00000 -0.00564 -0.00564 2.03347 R14 2.85102 0.00096 0.00000 0.01164 0.01182 2.86284 R15 2.57183 -0.00526 0.00000 -0.01085 -0.01104 2.56079 R16 2.03858 -0.00133 0.00000 -0.00538 -0.00538 2.03320 R17 2.85285 0.00088 0.00000 0.01022 0.01031 2.86316 R18 2.68562 -0.00304 0.00000 -0.00182 -0.00217 2.68345 R19 2.02473 0.00050 0.00000 0.00147 0.00147 2.02620 R20 2.02345 0.00051 0.00000 0.00171 0.00171 2.02516 R21 2.03660 0.00061 0.00000 0.00337 0.00337 2.03996 R22 2.04473 0.00064 0.00000 0.00288 0.00288 2.04761 R23 3.14102 -0.02530 0.00000 -0.11985 -0.11947 3.02155 R24 2.04461 0.00062 0.00000 0.00289 0.00289 2.04751 R25 2.03648 0.00058 0.00000 0.00329 0.00329 2.03977 A1 1.79818 -0.00053 0.00000 0.00537 0.00305 1.80122 A2 2.33659 -0.00001 0.00000 -0.00409 -0.00319 2.33340 A3 2.13971 0.00000 0.00000 -0.00368 -0.00242 2.13730 A4 1.83864 0.00422 0.00000 0.02370 0.02327 1.86191 A5 2.40368 -0.01470 0.00000 -0.10790 -0.10930 2.29438 A6 1.74543 0.00199 0.00000 0.00386 0.00194 1.74737 A7 1.90626 0.01037 0.00000 0.10051 0.10254 2.00880 A8 1.84005 0.00173 0.00000 0.01380 0.01389 1.85394 A9 1.63373 -0.00291 0.00000 -0.03832 -0.04204 1.59169 A10 1.83935 0.00414 0.00000 0.02315 0.02270 1.86205 A11 1.90475 0.01029 0.00000 0.10017 0.10228 2.00703 A12 1.84573 0.00261 0.00000 0.02073 0.02092 1.86665 A13 2.39938 -0.01464 0.00000 -0.10749 -0.10894 2.29044 A14 1.74530 0.00166 0.00000 0.00025 -0.00183 1.74347 A15 1.63797 -0.00310 0.00000 -0.03865 -0.04301 1.59497 A16 1.79976 -0.00047 0.00000 0.00592 0.00361 1.80337 A17 2.33020 -0.00005 0.00000 -0.00402 -0.00314 2.32706 A18 2.14576 0.00001 0.00000 -0.00427 -0.00303 2.14273 A19 1.77653 0.00464 0.00000 0.04408 0.04299 1.81952 A20 1.72886 -0.00108 0.00000 -0.01649 -0.01751 1.71136 A21 1.66107 0.00130 0.00000 0.00671 0.00724 1.66831 A22 1.66449 -0.00051 0.00000 -0.01718 -0.01865 1.64585 A23 2.03600 0.00370 0.00000 0.02540 0.02521 2.06121 A24 2.18908 -0.00964 0.00000 -0.05077 -0.05107 2.13801 A25 1.98938 0.00631 0.00000 0.03776 0.03796 2.02734 A26 1.70093 -0.00084 0.00000 -0.01305 -0.01383 1.68710 A27 1.70612 0.00011 0.00000 -0.00331 -0.00275 1.70337 A28 1.61869 0.00007 0.00000 -0.01304 -0.01418 1.60450 A29 2.03443 0.00362 0.00000 0.02407 0.02379 2.05822 A30 2.20613 -0.00973 0.00000 -0.05090 -0.05103 2.15510 A31 1.98681 0.00635 0.00000 0.03751 0.03767 2.02447 A32 2.04781 0.00326 0.00000 0.02125 0.02152 2.06933 A33 2.04633 0.00212 0.00000 0.01196 0.01136 2.05769 A34 2.06766 -0.00254 0.00000 -0.00980 -0.01072 2.05694 A35 2.04341 0.00301 0.00000 0.01993 0.02045 2.06386 A36 2.06363 0.00163 0.00000 0.00801 0.00753 2.07116 A37 2.08239 -0.00294 0.00000 -0.01391 -0.01453 2.06787 A38 1.94763 -0.00017 0.00000 -0.00384 -0.00384 1.94379 A39 1.86469 -0.00103 0.00000 -0.01301 -0.01410 1.85059 A40 1.91124 0.00589 0.00000 0.03688 0.03700 1.94825 A41 1.92302 -0.00114 0.00000 -0.02319 -0.02307 1.89995 A42 1.99262 -0.00502 0.00000 -0.02701 -0.02696 1.96566 A43 1.81612 0.00178 0.00000 0.03278 0.03260 1.84873 A44 1.90685 0.00575 0.00000 0.03583 0.03588 1.94272 A45 1.87940 -0.00105 0.00000 -0.01238 -0.01340 1.86600 A46 1.93507 -0.00001 0.00000 -0.00268 -0.00259 1.93248 A47 1.82486 0.00145 0.00000 0.02941 0.02930 1.85415 A48 1.99087 -0.00472 0.00000 -0.02481 -0.02481 1.96606 A49 1.92082 -0.00118 0.00000 -0.02349 -0.02341 1.89741 D1 0.48092 -0.00722 0.00000 -0.06235 -0.06329 0.41762 D2 -2.03278 -0.01326 0.00000 -0.15082 -0.14688 -2.17966 D3 2.38646 -0.00348 0.00000 -0.03947 -0.04077 2.34568 D4 -2.51627 -0.00273 0.00000 -0.04247 -0.04348 -2.55976 D5 1.25321 -0.00877 0.00000 -0.13094 -0.12707 1.12614 D6 -0.61073 0.00102 0.00000 -0.01959 -0.02096 -0.63170 D7 -0.77454 0.01213 0.00000 0.09937 0.10090 -0.67364 D8 2.24362 0.00829 0.00000 0.08222 0.08379 2.32741 D9 -0.00970 -0.00008 0.00000 -0.00077 -0.00081 -0.01050 D10 -2.71082 0.00538 0.00000 0.01555 0.01216 -2.69866 D11 1.82902 0.00422 0.00000 0.01554 0.01390 1.84293 D12 2.70007 -0.00536 0.00000 -0.01544 -0.01185 2.68822 D13 -0.00105 0.00010 0.00000 0.00088 0.00112 0.00007 D14 -1.74439 -0.00106 0.00000 0.00087 0.00286 -1.74153 D15 -1.84625 -0.00441 0.00000 -0.01852 -0.01693 -1.86318 D16 1.73581 0.00106 0.00000 -0.00220 -0.00396 1.73185 D17 -0.00753 -0.00010 0.00000 -0.00221 -0.00222 -0.00975 D18 -0.87759 -0.00929 0.00000 -0.05007 -0.04928 -0.92687 D19 1.18589 -0.00571 0.00000 -0.02887 -0.02840 1.15749 D20 -3.09874 0.00076 0.00000 0.00661 0.00714 -3.09160 D21 1.02683 -0.00357 0.00000 -0.01933 -0.01940 1.00743 D22 3.09031 0.00001 0.00000 0.00187 0.00148 3.09180 D23 -1.19431 0.00648 0.00000 0.03735 0.03702 -1.15729 D24 2.96545 0.00670 0.00000 0.07653 0.07719 3.04264 D25 -1.25426 0.01028 0.00000 0.09773 0.09808 -1.15618 D26 0.74430 0.01676 0.00000 0.13321 0.13361 0.87791 D27 -0.46603 0.00729 0.00000 0.06350 0.06450 -0.40153 D28 2.54251 0.00278 0.00000 0.04234 0.04332 2.58582 D29 2.03713 0.01318 0.00000 0.15057 0.14676 2.18389 D30 -1.23753 0.00867 0.00000 0.12940 0.12558 -1.11194 D31 -2.37783 0.00271 0.00000 0.03452 0.03589 -2.34194 D32 0.63070 -0.00180 0.00000 0.01336 0.01471 0.64541 D33 -1.02101 0.00396 0.00000 0.02526 0.02527 -0.99574 D34 -3.08172 0.00006 0.00000 0.00066 0.00103 -3.08069 D35 1.19895 -0.00647 0.00000 -0.03616 -0.03576 1.16318 D36 0.88574 0.00977 0.00000 0.05622 0.05532 0.94106 D37 -1.17498 0.00586 0.00000 0.03161 0.03108 -1.14389 D38 3.10570 -0.00066 0.00000 -0.00521 -0.00572 3.09998 D39 -2.96042 -0.00635 0.00000 -0.07145 -0.07201 -3.03243 D40 1.26205 -0.01026 0.00000 -0.09605 -0.09625 1.16581 D41 -0.74046 -0.01678 0.00000 -0.13287 -0.13304 -0.87350 D42 0.76803 -0.01210 0.00000 -0.09922 -0.10080 0.66722 D43 -2.25866 -0.00820 0.00000 -0.08085 -0.08241 -2.34107 D44 1.20100 -0.00379 0.00000 -0.02402 -0.02365 1.17735 D45 -1.48655 -0.00688 0.00000 -0.05221 -0.05204 -1.53859 D46 2.95496 -0.00194 0.00000 -0.01874 -0.01870 2.93626 D47 0.26742 -0.00502 0.00000 -0.04693 -0.04709 0.22033 D48 -0.60151 0.00088 0.00000 0.02734 0.02715 -0.57436 D49 2.99413 -0.00221 0.00000 -0.00085 -0.00123 2.99289 D50 0.98655 0.00169 0.00000 0.01627 0.01579 1.00234 D51 3.08953 -0.00046 0.00000 -0.02265 -0.02303 3.06650 D52 -1.23694 0.00386 0.00000 0.02618 0.02560 -1.21134 D53 2.82126 -0.00284 0.00000 -0.03233 -0.03196 2.78929 D54 -1.35895 -0.00499 0.00000 -0.07124 -0.07078 -1.42973 D55 0.59778 -0.00067 0.00000 -0.02242 -0.02216 0.57561 D56 -0.72563 -0.00051 0.00000 0.01082 0.01095 -0.71468 D57 1.37735 -0.00266 0.00000 -0.02810 -0.02787 1.34948 D58 -2.94911 0.00166 0.00000 0.02073 0.02075 -2.92836 D59 -1.16116 0.00247 0.00000 0.01386 0.01365 -1.14751 D60 1.46416 0.00726 0.00000 0.05665 0.05674 1.52089 D61 -2.95126 0.00191 0.00000 0.01881 0.01876 -2.93249 D62 -0.32594 0.00670 0.00000 0.06160 0.06185 -0.26409 D63 0.56676 -0.00052 0.00000 -0.02536 -0.02526 0.54150 D64 -3.09111 0.00427 0.00000 0.01743 0.01783 -3.07328 D65 1.27262 -0.00285 0.00000 -0.01301 -0.01264 1.25998 D66 -3.03830 0.00114 0.00000 0.03273 0.03291 -3.00538 D67 -0.93609 -0.00097 0.00000 -0.00541 -0.00514 -0.94123 D68 -0.49622 0.00007 0.00000 0.02335 0.02319 -0.47303 D69 1.47605 0.00406 0.00000 0.06909 0.06874 1.54479 D70 -2.70493 0.00195 0.00000 0.03095 0.03069 -2.67424 D71 3.01305 -0.00191 0.00000 -0.01794 -0.01796 2.99510 D72 -1.29786 0.00208 0.00000 0.02779 0.02759 -1.27026 D73 0.80435 -0.00004 0.00000 -0.01034 -0.01046 0.79389 D74 -0.00120 0.00025 0.00000 0.00014 0.00018 -0.00102 D75 2.68129 0.00463 0.00000 0.03468 0.03444 2.71573 D76 -2.62007 -0.00604 0.00000 -0.04991 -0.04956 -2.66963 D77 0.06242 -0.00166 0.00000 -0.01537 -0.01530 0.04712 D78 -0.05920 0.00003 0.00000 -0.00291 -0.00301 -0.06221 D79 -2.06686 -0.00208 0.00000 -0.01968 -0.02046 -2.08732 D80 2.11729 0.00106 0.00000 0.00348 0.00305 2.12034 D81 -2.25717 -0.00070 0.00000 -0.00708 -0.00677 -2.26394 D82 2.01836 -0.00280 0.00000 -0.02386 -0.02423 1.99413 D83 -0.08068 0.00033 0.00000 -0.00069 -0.00072 -0.08140 D84 1.92912 0.00227 0.00000 0.01444 0.01517 1.94428 D85 -0.07853 0.00017 0.00000 -0.00234 -0.00229 -0.08083 D86 -2.17757 0.00330 0.00000 0.02082 0.02122 -2.15635 Item Value Threshold Converged? Maximum Force 0.025296 0.000450 NO RMS Force 0.005510 0.000300 NO Maximum Displacement 0.172061 0.001800 NO RMS Displacement 0.034351 0.001200 NO Predicted change in Energy=-3.193453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460789 1.121240 0.035352 2 6 0 0.316507 0.703183 -0.837216 3 6 0 0.301461 -0.673254 -0.836517 4 6 0 1.447280 -1.116374 0.025855 5 8 0 2.323667 -0.005189 0.000191 6 1 0 -0.119995 1.160196 -1.697225 7 1 0 -0.145459 -1.120012 -1.697258 8 8 0 1.644349 2.042039 0.761939 9 8 0 1.619767 -2.054747 0.732682 10 6 0 -1.466239 -1.324848 0.488588 11 6 0 -1.502816 1.384133 0.509333 12 6 0 -1.117707 0.734222 1.634338 13 6 0 -1.097361 -0.685620 1.624972 14 1 0 -1.269607 -2.380170 0.414062 15 1 0 -1.330110 2.444763 0.455959 16 1 0 -0.448687 1.240424 2.302037 17 1 0 -0.449968 -1.191972 2.312695 18 6 0 -2.520542 -0.774043 -0.449566 19 1 0 -2.434994 -1.206609 -1.434905 20 1 0 -3.476346 -1.056851 -0.024675 21 6 0 -2.508187 0.824620 -0.476448 22 1 0 -3.488568 1.140821 -0.140549 23 1 0 -2.335864 1.222361 -1.464986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498508 0.000000 3 C 2.307467 1.376519 0.000000 4 C 2.237675 2.309615 1.500979 0.000000 5 O 1.419380 2.287298 2.288167 1.415431 0.000000 6 H 2.345680 1.067244 2.068812 3.257011 3.195439 7 H 3.256560 2.068121 1.067804 2.346476 3.196990 8 O 1.187221 2.472447 3.425087 3.249035 2.287548 9 O 3.255524 3.430633 2.471606 1.187393 2.287511 10 C 3.841388 3.008130 2.303311 2.957393 4.042700 11 C 3.012760 2.363646 3.049519 3.897351 4.102611 12 C 3.058624 2.857711 3.178073 3.548391 3.880751 13 C 3.512231 3.160722 2.831216 3.036103 3.847900 14 H 4.456271 3.686261 2.635482 3.021483 4.327059 15 H 3.117329 2.723372 3.748940 4.536583 4.422678 16 H 2.966170 3.275525 3.751721 3.785524 3.812611 17 H 3.766727 3.755134 3.278910 2.972357 3.801208 18 C 4.436016 3.222005 2.850191 4.010838 4.925422 19 H 4.770499 3.402248 2.851442 4.148977 5.113489 20 H 5.396571 4.259539 3.883048 4.924245 5.894639 21 C 4.012815 2.850227 3.204278 4.434578 4.925706 22 H 4.952520 3.893003 4.259057 5.430029 5.925811 23 H 4.083603 2.774656 3.308144 4.690892 5.036354 6 7 8 9 10 6 H 0.000000 7 H 2.280351 0.000000 8 O 3.152466 4.387440 0.000000 9 O 4.389428 3.145531 4.096964 0.000000 10 C 3.572898 2.562097 4.591993 3.180529 0.000000 11 C 2.613664 3.603082 3.225104 4.650409 2.709307 12 C 3.503740 3.934842 3.178115 4.010623 2.382013 13 C 3.924191 3.483106 3.962565 3.170722 1.355010 14 H 4.279408 2.703586 5.307361 2.925047 1.076068 15 H 2.784007 4.329823 3.017153 5.387388 3.772210 16 H 4.013549 4.653812 2.719428 4.195179 3.302216 17 H 4.660583 4.022143 4.153292 2.743105 2.092326 18 C 3.325742 2.705078 5.171496 4.492224 1.514951 19 H 3.321114 2.306143 5.658699 4.675346 2.156918 20 H 4.356353 3.727778 6.036836 5.247834 2.091840 21 C 2.703029 3.294610 4.501029 5.176172 2.576269 22 H 3.710917 4.325632 5.288999 6.088454 3.250408 23 H 2.228873 3.215360 4.633914 5.587146 3.325805 11 12 13 14 15 11 C 0.000000 12 C 1.355112 0.000000 13 C 2.385984 1.420018 0.000000 14 H 3.772723 3.348371 2.089850 0.000000 15 H 1.075925 2.087976 3.349636 4.825495 0.000000 16 H 2.084617 1.072217 2.142157 4.164980 2.373888 17 H 3.316160 2.148550 1.071669 2.385043 4.177076 18 C 2.571570 2.930096 2.517334 2.211411 3.549340 19 H 3.370602 3.862942 3.379873 2.480737 4.257776 20 H 3.184083 3.394620 2.918684 2.610242 4.135050 21 C 1.515120 2.529233 2.947408 3.549333 2.209551 22 H 2.103511 2.989403 3.488670 4.198662 2.591338 23 H 2.148971 3.365709 3.836942 4.200710 2.489145 16 17 18 19 20 16 H 0.000000 17 H 2.432419 0.000000 18 C 3.990235 3.477359 0.000000 19 H 4.888571 4.240879 1.079503 0.000000 20 H 4.456206 3.826293 1.083547 1.759430 0.000000 21 C 3.483448 4.010265 1.598936 2.247195 2.163645 22 H 3.900901 4.549002 2.167780 2.880244 2.200758 23 H 4.213340 4.863793 2.247401 2.431178 2.927457 21 22 23 21 C 0.000000 22 H 1.083494 0.000000 23 H 1.079399 1.757700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.551638 1.128902 -0.261487 2 6 0 0.381071 0.686058 -1.085615 3 6 0 0.386707 -0.690386 -1.072369 4 6 0 1.571333 -1.108662 -0.251001 5 8 0 2.429324 0.014958 -0.320099 6 1 0 -0.094960 1.128640 -1.932094 7 1 0 -0.086209 -1.151600 -1.911320 8 8 0 1.749154 2.058984 0.449448 9 8 0 1.784906 -2.037818 0.456782 10 6 0 -1.318799 -1.355502 0.325527 11 6 0 -1.395173 1.352728 0.324113 12 6 0 -0.957416 0.718981 1.439039 13 6 0 -0.916155 -0.700436 1.441241 14 1 0 -1.109371 -2.408476 0.252653 15 1 0 -1.240571 2.415235 0.254900 16 1 0 -0.270900 1.241094 2.076019 17 1 0 -0.235292 -1.190856 2.107867 18 6 0 -2.416514 -0.828918 -0.576030 19 1 0 -2.362415 -1.269296 -1.560137 20 1 0 -3.350937 -1.121750 -0.112156 21 6 0 -2.429177 0.769436 -0.617267 22 1 0 -3.400559 1.074338 -0.246576 23 1 0 -2.300952 1.160483 -1.615135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965612 0.8172981 0.6578463 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0400558382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000921 0.001203 0.001434 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.558228586 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005420556 0.000724677 -0.006853034 2 6 0.000228831 -0.034614953 -0.008725281 3 6 0.000831175 0.036544946 -0.008666158 4 6 -0.005180590 -0.001357612 -0.007323793 5 8 -0.003577363 -0.000185410 0.026740172 6 1 0.001905700 0.022125075 0.011682964 7 1 0.001804620 -0.021929587 0.011270362 8 8 0.005794575 0.007319372 -0.009237134 9 8 0.005478018 -0.006934590 -0.009022129 10 6 -0.005998844 -0.016267626 0.003104456 11 6 -0.005080453 0.013374959 0.002390796 12 6 0.013170559 -0.006469616 -0.013027888 13 6 0.009501387 0.006744073 -0.010160914 14 1 0.000528149 0.000999359 -0.001587552 15 1 0.001781336 -0.001139172 -0.002657606 16 1 -0.008452435 0.002192233 0.007355485 17 1 -0.005767061 -0.001566733 0.004858059 18 6 0.001835308 0.018241202 0.009562352 19 1 -0.000897026 0.000857090 -0.000925270 20 1 -0.001200700 -0.003670752 -0.004063007 21 6 0.001178455 -0.017551716 0.009884604 22 1 -0.000633557 0.003249900 -0.003587539 23 1 -0.001829527 -0.000685118 -0.001011943 ------------------------------------------------------------------- Cartesian Forces: Max 0.036544946 RMS 0.010350722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010077494 RMS 0.003449423 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 --- -0.07781 0.00351 0.00513 0.00549 0.01017 Eigenvalues --- 0.01132 0.01185 0.01763 0.02265 0.02436 Eigenvalues --- 0.02868 0.03093 0.03453 0.03460 0.04040 Eigenvalues --- 0.04491 0.05046 0.05382 0.06722 0.06840 Eigenvalues --- 0.07235 0.07265 0.07419 0.08186 0.08205 Eigenvalues --- 0.08727 0.09155 0.10424 0.11047 0.11378 Eigenvalues --- 0.11634 0.13106 0.13733 0.14717 0.14863 Eigenvalues --- 0.15394 0.16469 0.20172 0.20560 0.23332 Eigenvalues --- 0.24561 0.25407 0.25908 0.27323 0.28382 Eigenvalues --- 0.28549 0.29759 0.30198 0.35510 0.35510 Eigenvalues --- 0.35782 0.35783 0.35802 0.35811 0.36023 Eigenvalues --- 0.36050 0.36618 0.37107 0.37139 0.56177 Eigenvalues --- 0.65626 1.10359 1.146561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53750 0.49974 0.31358 -0.17910 -0.17271 D49 D63 R15 R12 D48 1 0.15426 -0.12090 -0.11890 -0.11704 0.11553 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00397 0.00090 0.00047 -0.07781 2 R2 0.09074 0.02994 -0.00275 0.00351 3 R3 -0.00039 0.00612 0.00235 0.00513 4 R4 -0.04033 -0.17910 -0.00247 0.00549 5 R5 -0.00266 -0.00262 0.00115 0.01017 6 R6 -0.13720 0.53750 -0.02634 0.01132 7 R7 -0.00381 0.00178 -0.00374 0.01185 8 R8 -0.00255 -0.00234 -0.00025 0.01763 9 R9 -0.13896 0.49974 0.00985 0.02265 10 R10 0.08907 0.02646 0.00065 0.02436 11 R11 -0.00036 0.00601 0.00031 0.02868 12 R12 -0.02397 -0.11704 0.00163 0.03093 13 R13 -0.00068 -0.00458 0.00045 0.03453 14 R14 -0.00784 0.00263 0.00070 0.03460 15 R15 -0.02357 -0.11890 -0.02047 0.04040 16 R16 -0.00070 -0.00361 -0.00823 0.04491 17 R17 -0.00735 0.00103 -0.00067 0.05046 18 R18 -0.28968 0.31358 -0.00205 0.05382 19 R19 0.00023 0.00564 -0.00050 0.06722 20 R20 0.00013 0.00527 -0.00489 0.06840 21 R21 -0.00083 0.00214 0.00647 0.07235 22 R22 0.00036 0.00315 0.00782 0.07265 23 R23 -0.35364 0.05850 0.00021 0.07419 24 R24 0.00035 0.00309 -0.00376 0.08186 25 R25 -0.00085 0.00212 0.00238 0.08205 26 A1 -0.04917 -0.01822 -0.01744 0.08727 27 A2 -0.01703 0.01182 0.00193 0.09155 28 A3 0.04260 0.00085 -0.00073 0.10424 29 A4 0.07538 0.02696 -0.00308 0.11047 30 A5 -0.17123 0.01924 0.00207 0.11378 31 A6 0.02920 -0.04312 -0.00897 0.11634 32 A7 0.07329 0.00721 -0.00046 0.13106 33 A8 0.01592 0.00783 0.00142 0.13733 34 A9 -0.01039 -0.05989 0.00051 0.14717 35 A10 0.07515 0.02791 0.00019 0.14863 36 A11 0.07395 0.00936 0.00055 0.15394 37 A12 0.02707 0.01165 -0.00262 0.16469 38 A13 -0.17276 0.01724 0.00001 0.20172 39 A14 0.02502 -0.04635 -0.00072 0.20560 40 A15 -0.01559 -0.05996 -0.00075 0.23332 41 A16 -0.04942 -0.01810 -0.00004 0.24561 42 A17 -0.01663 0.01016 -0.00228 0.25407 43 A18 0.04380 0.00298 0.00009 0.25908 44 A19 0.13632 -0.04492 -0.00176 0.27323 45 A20 -0.02143 -0.03312 -0.00015 0.28382 46 A21 0.01491 -0.03966 -0.00002 0.28549 47 A22 0.00705 -0.06812 -0.00293 0.29759 48 A23 0.08848 0.00551 -0.00076 0.30198 49 A24 -0.17403 0.02589 0.00012 0.35510 50 A25 0.08677 0.01899 0.00016 0.35510 51 A26 -0.02242 -0.03836 -0.00025 0.35782 52 A27 0.00712 -0.02702 -0.00078 0.35783 53 A28 0.00712 -0.07791 0.00002 0.35802 54 A29 0.08911 0.00294 0.00048 0.35811 55 A30 -0.17438 0.02825 -0.00005 0.36023 56 A31 0.08676 0.01526 -0.00052 0.36050 57 A32 0.08348 0.00006 -0.00146 0.36618 58 A33 -0.02631 0.00018 0.00001 0.37107 59 A34 -0.08193 -0.02095 0.00068 0.37139 60 A35 0.08279 -0.00068 0.00003 0.56177 61 A36 -0.02491 0.00544 0.00034 0.65626 62 A37 -0.07981 -0.01840 0.00003 1.10359 63 A38 -0.00010 0.00677 0.00113 1.14656 64 A39 -0.00305 -0.01736 0.000001000.00000 65 A40 0.07909 0.02803 0.000001000.00000 66 A41 -0.00032 -0.00991 0.000001000.00000 67 A42 -0.05305 -0.00104 0.000001000.00000 68 A43 -0.02276 -0.00966 0.000001000.00000 69 A44 0.07886 0.02415 0.000001000.00000 70 A45 -0.00492 -0.01565 0.000001000.00000 71 A46 0.00142 0.00671 0.000001000.00000 72 A47 -0.02223 -0.00631 0.000001000.00000 73 A48 -0.05333 -0.00062 0.000001000.00000 74 A49 -0.00028 -0.01077 0.000001000.00000 75 D1 -0.14467 0.02581 0.000001000.00000 76 D2 -0.14012 -0.09031 0.000001000.00000 77 D3 -0.09330 0.02580 0.000001000.00000 78 D4 0.02256 0.06676 0.000001000.00000 79 D5 0.02712 -0.04936 0.000001000.00000 80 D6 0.07394 0.06676 0.000001000.00000 81 D7 0.21383 -0.01725 0.000001000.00000 82 D8 0.06491 -0.05070 0.000001000.00000 83 D9 -0.00153 -0.00082 0.000001000.00000 84 D10 0.09253 -0.09715 0.000001000.00000 85 D11 0.06772 -0.03676 0.000001000.00000 86 D12 -0.09313 0.09662 0.000001000.00000 87 D13 0.00093 0.00030 0.000001000.00000 88 D14 -0.02388 0.06069 0.000001000.00000 89 D15 -0.06975 0.03362 0.000001000.00000 90 D16 0.02431 -0.06271 0.000001000.00000 91 D17 -0.00050 -0.00232 0.000001000.00000 92 D18 -0.18569 -0.00015 0.000001000.00000 93 D19 -0.09729 -0.01118 0.000001000.00000 94 D20 -0.00737 -0.01145 0.000001000.00000 95 D21 -0.08809 0.01510 0.000001000.00000 96 D22 0.00031 0.00406 0.000001000.00000 97 D23 0.09023 0.00379 0.000001000.00000 98 D24 -0.01156 0.00391 0.000001000.00000 99 D25 0.07684 -0.00712 0.000001000.00000 100 D26 0.16676 -0.00739 0.000001000.00000 101 D27 0.14603 -0.02514 0.000001000.00000 102 D28 -0.02062 -0.06354 0.000001000.00000 103 D29 0.14160 0.09106 0.000001000.00000 104 D30 -0.02506 0.05266 0.000001000.00000 105 D31 0.08409 -0.02824 0.000001000.00000 106 D32 -0.08257 -0.06664 0.000001000.00000 107 D33 0.09031 -0.01008 0.000001000.00000 108 D34 0.00022 -0.00074 0.000001000.00000 109 D35 -0.09077 -0.00462 0.000001000.00000 110 D36 0.19018 0.00561 0.000001000.00000 111 D37 0.10008 0.01495 0.000001000.00000 112 D38 0.00910 0.01107 0.000001000.00000 113 D39 0.01249 -0.00093 0.000001000.00000 114 D40 -0.07761 0.00841 0.000001000.00000 115 D41 -0.16860 0.00453 0.000001000.00000 116 D42 -0.21396 0.01699 0.000001000.00000 117 D43 -0.06434 0.04908 0.000001000.00000 118 D44 -0.04810 0.01727 0.000001000.00000 119 D45 0.02642 0.05600 0.000001000.00000 120 D46 -0.02130 -0.04627 0.000001000.00000 121 D47 0.05323 -0.00754 0.000001000.00000 122 D48 0.00308 0.11553 0.000001000.00000 123 D49 0.07760 0.15426 0.000001000.00000 124 D50 0.04251 0.01303 0.000001000.00000 125 D51 0.04025 -0.00562 0.000001000.00000 126 D52 0.05111 -0.01295 0.000001000.00000 127 D53 -0.01634 -0.06682 0.000001000.00000 128 D54 -0.01860 -0.08548 0.000001000.00000 129 D55 -0.00774 -0.09281 0.000001000.00000 130 D56 0.00931 0.08937 0.000001000.00000 131 D57 0.00705 0.07071 0.000001000.00000 132 D58 0.01791 0.06338 0.000001000.00000 133 D59 0.03739 -0.00572 0.000001000.00000 134 D60 -0.04028 -0.05754 0.000001000.00000 135 D61 0.02096 0.04660 0.000001000.00000 136 D62 -0.05671 -0.00521 0.000001000.00000 137 D63 -0.00342 -0.12090 0.000001000.00000 138 D64 -0.08108 -0.17271 0.000001000.00000 139 D65 -0.03294 0.01895 0.000001000.00000 140 D66 -0.02100 0.01502 0.000001000.00000 141 D67 -0.02348 -0.00352 0.000001000.00000 142 D68 0.01415 0.11388 0.000001000.00000 143 D69 0.02609 0.10995 0.000001000.00000 144 D70 0.02361 0.09141 0.000001000.00000 145 D71 -0.01144 -0.04845 0.000001000.00000 146 D72 0.00050 -0.05238 0.000001000.00000 147 D73 -0.00197 -0.07092 0.000001000.00000 148 D74 0.00286 -0.00193 0.000001000.00000 149 D75 -0.05808 -0.03471 0.000001000.00000 150 D76 0.06546 0.04415 0.000001000.00000 151 D77 0.00452 0.01136 0.000001000.00000 152 D78 -0.00904 -0.01430 0.000001000.00000 153 D79 -0.03095 -0.00447 0.000001000.00000 154 D80 0.01360 0.01305 0.000001000.00000 155 D81 -0.03043 -0.04517 0.000001000.00000 156 D82 -0.05234 -0.03533 0.000001000.00000 157 D83 -0.00779 -0.01781 0.000001000.00000 158 D84 0.01386 -0.02641 0.000001000.00000 159 D85 -0.00805 -0.01657 0.000001000.00000 160 D86 0.03650 0.00095 0.000001000.00000 RFO step: Lambda0=2.864484420D-06 Lambda=-3.08492747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.04601415 RMS(Int)= 0.00372320 Iteration 2 RMS(Cart)= 0.00304664 RMS(Int)= 0.00154118 Iteration 3 RMS(Cart)= 0.00001783 RMS(Int)= 0.00154108 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00154108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83177 -0.00111 0.00000 -0.00533 -0.00527 2.82650 R2 2.68224 0.00047 0.00000 -0.00787 -0.00793 2.67431 R3 2.24352 0.00092 0.00000 0.00264 0.00264 2.24617 R4 2.60124 -0.00548 0.00000 -0.03197 -0.03208 2.56917 R5 2.01680 -0.00072 0.00000 -0.00332 -0.00332 2.01347 R6 4.46664 0.00060 0.00000 -0.04216 -0.04239 4.42426 R7 2.83644 -0.00104 0.00000 -0.00619 -0.00617 2.83027 R8 2.01786 -0.00067 0.00000 -0.00327 -0.00327 2.01459 R9 4.35263 0.00217 0.00000 -0.01374 -0.01365 4.33898 R10 2.67478 0.00042 0.00000 -0.00754 -0.00769 2.66709 R11 2.24385 0.00091 0.00000 0.00291 0.00291 2.24676 R12 2.56060 -0.00151 0.00000 0.00594 0.00566 2.56626 R13 2.03347 -0.00077 0.00000 -0.00370 -0.00370 2.02978 R14 2.86284 0.00017 0.00000 0.01067 0.01101 2.87385 R15 2.56079 -0.00146 0.00000 0.00629 0.00603 2.56682 R16 2.03320 -0.00071 0.00000 -0.00328 -0.00328 2.02992 R17 2.86316 0.00009 0.00000 0.00920 0.00948 2.87264 R18 2.68345 -0.00070 0.00000 -0.01017 -0.01071 2.67274 R19 2.02620 0.00034 0.00000 0.00086 0.00086 2.02706 R20 2.02516 0.00037 0.00000 0.00139 0.00139 2.02655 R21 2.03996 0.00043 0.00000 0.00374 0.00374 2.04371 R22 2.04761 0.00042 0.00000 0.00324 0.00324 2.05084 R23 3.02155 -0.00770 0.00000 -0.04689 -0.04611 2.97544 R24 2.04751 0.00041 0.00000 0.00327 0.00327 2.05078 R25 2.03977 0.00038 0.00000 0.00353 0.00353 2.04330 A1 1.80122 0.00145 0.00000 0.02009 0.01527 1.81650 A2 2.33340 -0.00100 0.00000 -0.01439 -0.01229 2.32111 A3 2.13730 -0.00060 0.00000 -0.00434 -0.00166 2.13563 A4 1.86191 0.00169 0.00000 0.02139 0.01972 1.88163 A5 2.29438 -0.00878 0.00000 -0.11317 -0.11490 2.17948 A6 1.74737 0.00099 0.00000 -0.00073 -0.00188 1.74550 A7 2.00880 0.00749 0.00000 0.11898 0.12107 2.12987 A8 1.85394 0.00099 0.00000 0.01192 0.01211 1.86604 A9 1.59169 -0.00283 0.00000 -0.06183 -0.06509 1.52660 A10 1.86205 0.00167 0.00000 0.02100 0.01936 1.88141 A11 2.00703 0.00745 0.00000 0.11830 0.12057 2.12761 A12 1.86665 0.00148 0.00000 0.01920 0.01943 1.88608 A13 2.29044 -0.00877 0.00000 -0.11289 -0.11470 2.17574 A14 1.74347 0.00072 0.00000 -0.00628 -0.00758 1.73589 A15 1.59497 -0.00295 0.00000 -0.06110 -0.06518 1.52978 A16 1.80337 0.00142 0.00000 0.02023 0.01538 1.81875 A17 2.32706 -0.00098 0.00000 -0.01389 -0.01176 2.31530 A18 2.14273 -0.00059 0.00000 -0.00543 -0.00275 2.13998 A19 1.81952 0.00141 0.00000 0.05593 0.05120 1.87072 A20 1.71136 -0.00140 0.00000 -0.02537 -0.02567 1.68569 A21 1.66831 0.00108 0.00000 0.00549 0.00598 1.67429 A22 1.64585 -0.00019 0.00000 -0.01669 -0.01804 1.62781 A23 2.06121 0.00184 0.00000 0.02259 0.02208 2.08329 A24 2.13801 -0.00439 0.00000 -0.03268 -0.03313 2.10488 A25 2.02734 0.00280 0.00000 0.02378 0.02405 2.05140 A26 1.68710 -0.00103 0.00000 -0.01871 -0.01886 1.66824 A27 1.70337 0.00015 0.00000 -0.00921 -0.00864 1.69473 A28 1.60450 0.00030 0.00000 -0.01143 -0.01252 1.59198 A29 2.05822 0.00181 0.00000 0.02202 0.02134 2.07956 A30 2.15510 -0.00448 0.00000 -0.03304 -0.03328 2.12181 A31 2.02447 0.00283 0.00000 0.02347 0.02368 2.04815 A32 2.06933 0.00173 0.00000 0.01959 0.01978 2.08911 A33 2.05769 0.00149 0.00000 0.01525 0.01413 2.07182 A34 2.05694 -0.00112 0.00000 -0.00486 -0.00640 2.05053 A35 2.06386 0.00174 0.00000 0.01919 0.01973 2.08359 A36 2.07116 0.00112 0.00000 0.01003 0.00920 2.08036 A37 2.06787 -0.00147 0.00000 -0.00984 -0.01087 2.05700 A38 1.94379 -0.00018 0.00000 -0.00449 -0.00456 1.93923 A39 1.85059 -0.00005 0.00000 -0.00017 -0.00093 1.84966 A40 1.94825 0.00250 0.00000 0.02262 0.02259 1.97084 A41 1.89995 -0.00130 0.00000 -0.02821 -0.02803 1.87192 A42 1.96566 -0.00218 0.00000 -0.01956 -0.01934 1.94632 A43 1.84873 0.00130 0.00000 0.03116 0.03070 1.87942 A44 1.94272 0.00249 0.00000 0.02323 0.02313 1.96585 A45 1.86600 -0.00009 0.00000 -0.00080 -0.00162 1.86438 A46 1.93248 -0.00005 0.00000 -0.00256 -0.00243 1.93005 A47 1.85415 0.00108 0.00000 0.02791 0.02759 1.88174 A48 1.96606 -0.00207 0.00000 -0.01882 -0.01871 1.94735 A49 1.89741 -0.00132 0.00000 -0.02834 -0.02820 1.86921 D1 0.41762 -0.00517 0.00000 -0.09869 -0.09970 0.31792 D2 -2.17966 -0.00924 0.00000 -0.20497 -0.19980 -2.37947 D3 2.34568 -0.00320 0.00000 -0.07954 -0.08114 2.26454 D4 -2.55976 -0.00411 0.00000 -0.10911 -0.11012 -2.66988 D5 1.12614 -0.00819 0.00000 -0.21539 -0.21022 0.91592 D6 -0.63170 -0.00214 0.00000 -0.08996 -0.09156 -0.72326 D7 -0.67364 0.00915 0.00000 0.15829 0.16073 -0.51291 D8 2.32741 0.00816 0.00000 0.16563 0.16823 2.49563 D9 -0.01050 -0.00001 0.00000 -0.00092 -0.00095 -0.01146 D10 -2.69866 0.00229 0.00000 -0.00707 -0.01124 -2.70990 D11 1.84293 0.00206 0.00000 0.00823 0.00672 1.84965 D12 2.68822 -0.00216 0.00000 0.00851 0.01300 2.70122 D13 0.00007 0.00014 0.00000 0.00236 0.00271 0.00278 D14 -1.74153 -0.00009 0.00000 0.01767 0.02068 -1.72085 D15 -1.86318 -0.00217 0.00000 -0.01317 -0.01176 -1.87494 D16 1.73185 0.00013 0.00000 -0.01932 -0.02205 1.70981 D17 -0.00975 -0.00009 0.00000 -0.00401 -0.00408 -0.01383 D18 -0.92687 -0.00416 0.00000 -0.03912 -0.03735 -0.96422 D19 1.15749 -0.00248 0.00000 -0.02246 -0.02110 1.13639 D20 -3.09160 0.00045 0.00000 -0.00152 0.00006 -3.09154 D21 1.00743 -0.00165 0.00000 -0.01261 -0.01290 0.99454 D22 3.09180 0.00002 0.00000 0.00405 0.00336 3.09515 D23 -1.15729 0.00296 0.00000 0.02499 0.02451 -1.13278 D24 3.04264 0.00547 0.00000 0.09418 0.09489 3.13753 D25 -1.15618 0.00714 0.00000 0.11084 0.11114 -1.04504 D26 0.87791 0.01008 0.00000 0.13178 0.13230 1.01021 D27 -0.40153 0.00519 0.00000 0.10042 0.10146 -0.30007 D28 2.58582 0.00404 0.00000 0.10781 0.10872 2.69454 D29 2.18389 0.00920 0.00000 0.20406 0.19919 2.38308 D30 -1.11194 0.00804 0.00000 0.21144 0.20645 -0.90549 D31 -2.34194 0.00280 0.00000 0.07563 0.07733 -2.26460 D32 0.64541 0.00165 0.00000 0.08301 0.08459 0.73001 D33 -0.99574 0.00196 0.00000 0.02167 0.02179 -0.97395 D34 -3.08069 0.00010 0.00000 0.00214 0.00279 -3.07790 D35 1.16318 -0.00286 0.00000 -0.02024 -0.01966 1.14352 D36 0.94106 0.00451 0.00000 0.04789 0.04587 0.98693 D37 -1.14389 0.00265 0.00000 0.02835 0.02687 -1.11702 D38 3.09998 -0.00030 0.00000 0.00598 0.00442 3.10440 D39 -3.03243 -0.00517 0.00000 -0.08570 -0.08628 -3.11871 D40 1.16581 -0.00703 0.00000 -0.10523 -0.10528 1.06053 D41 -0.87350 -0.00998 0.00000 -0.12761 -0.12774 -1.00124 D42 0.66722 -0.00914 0.00000 -0.15845 -0.16096 0.50627 D43 -2.34107 -0.00808 0.00000 -0.16353 -0.16604 -2.50711 D44 1.17735 -0.00178 0.00000 -0.01782 -0.01777 1.15958 D45 -1.53859 -0.00491 0.00000 -0.06402 -0.06405 -1.60264 D46 2.93626 -0.00088 0.00000 -0.02038 -0.02058 2.91568 D47 0.22033 -0.00401 0.00000 -0.06658 -0.06687 0.15346 D48 -0.57436 0.00055 0.00000 0.02803 0.02784 -0.54652 D49 2.99289 -0.00259 0.00000 -0.01816 -0.01845 2.97445 D50 1.00234 0.00113 0.00000 0.01398 0.01356 1.01589 D51 3.06650 -0.00056 0.00000 -0.02240 -0.02282 3.04368 D52 -1.21134 0.00221 0.00000 0.02581 0.02526 -1.18608 D53 2.78929 -0.00165 0.00000 -0.03484 -0.03466 2.75464 D54 -1.42973 -0.00333 0.00000 -0.07122 -0.07103 -1.50076 D55 0.57561 -0.00056 0.00000 -0.02302 -0.02295 0.55267 D56 -0.71468 -0.00040 0.00000 0.01276 0.01280 -0.70188 D57 1.34948 -0.00208 0.00000 -0.02362 -0.02357 1.32591 D58 -2.92836 0.00068 0.00000 0.02459 0.02451 -2.90385 D59 -1.14751 0.00091 0.00000 0.00561 0.00570 -1.14181 D60 1.52089 0.00529 0.00000 0.07104 0.07140 1.59229 D61 -2.93249 0.00090 0.00000 0.02171 0.02186 -2.91064 D62 -0.26409 0.00527 0.00000 0.08715 0.08755 -0.17654 D63 0.54150 -0.00030 0.00000 -0.02749 -0.02736 0.51415 D64 -3.07328 0.00407 0.00000 0.03795 0.03834 -3.03494 D65 1.25998 -0.00150 0.00000 -0.00498 -0.00466 1.25532 D66 -3.00538 0.00105 0.00000 0.04008 0.04029 -2.96509 D67 -0.94123 -0.00062 0.00000 0.00414 0.00435 -0.93688 D68 -0.47303 0.00017 0.00000 0.03004 0.02997 -0.44306 D69 1.54479 0.00272 0.00000 0.07510 0.07492 1.61971 D70 -2.67424 0.00106 0.00000 0.03916 0.03898 -2.63526 D71 2.99510 -0.00086 0.00000 -0.01830 -0.01825 2.97685 D72 -1.27026 0.00169 0.00000 0.02676 0.02670 -1.24356 D73 0.79389 0.00002 0.00000 -0.00918 -0.00924 0.78465 D74 -0.00102 0.00004 0.00000 -0.00163 -0.00152 -0.00255 D75 2.71573 0.00381 0.00000 0.04937 0.04898 2.76470 D76 -2.66963 -0.00504 0.00000 -0.07247 -0.07189 -2.74152 D77 0.04712 -0.00127 0.00000 -0.02148 -0.02139 0.02573 D78 -0.06221 0.00006 0.00000 -0.00609 -0.00625 -0.06846 D79 -2.08732 -0.00174 0.00000 -0.03319 -0.03369 -2.12101 D80 2.12034 0.00035 0.00000 -0.00577 -0.00601 2.11433 D81 -2.26394 0.00002 0.00000 -0.00272 -0.00269 -2.26663 D82 1.99413 -0.00178 0.00000 -0.02981 -0.03013 1.96400 D83 -0.08140 0.00031 0.00000 -0.00240 -0.00245 -0.08384 D84 1.94428 0.00199 0.00000 0.02276 0.02313 1.96742 D85 -0.08083 0.00019 0.00000 -0.00433 -0.00431 -0.08514 D86 -2.15635 0.00228 0.00000 0.02308 0.02337 -2.13298 Item Value Threshold Converged? Maximum Force 0.010077 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.213867 0.001800 NO RMS Displacement 0.046449 0.001200 NO Predicted change in Energy=-2.423516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447285 1.142627 0.024458 2 6 0 0.300378 0.700788 -0.827930 3 6 0 0.283350 -0.658649 -0.829996 4 6 0 1.430090 -1.132092 0.009046 5 8 0 2.271874 -0.004060 0.113364 6 1 0 -0.126160 1.272514 -1.619418 7 1 0 -0.155967 -1.215379 -1.625962 8 8 0 1.651890 2.124439 0.662424 9 8 0 1.620200 -2.132434 0.622837 10 6 0 -1.462127 -1.350839 0.491444 11 6 0 -1.491589 1.402500 0.505391 12 6 0 -1.099699 0.729557 1.618296 13 6 0 -1.082529 -0.684676 1.612299 14 1 0 -1.254966 -2.401442 0.407560 15 1 0 -1.301985 2.457677 0.438056 16 1 0 -0.468423 1.229341 2.327049 17 1 0 -0.459801 -1.181303 2.330363 18 6 0 -2.512804 -0.764928 -0.438904 19 1 0 -2.430168 -1.183633 -1.432615 20 1 0 -3.472686 -1.074328 -0.038045 21 6 0 -2.493275 0.809138 -0.472035 22 1 0 -3.474250 1.159840 -0.168037 23 1 0 -2.317269 1.183654 -1.470985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495721 0.000000 3 C 2.308556 1.359545 0.000000 4 C 2.274836 2.310027 1.497715 0.000000 5 O 1.415182 2.295569 2.296223 1.411361 0.000000 6 H 2.279239 1.065485 2.126094 3.294835 3.222226 7 H 3.294616 2.125277 1.066073 2.279422 3.222881 8 O 1.188620 2.464654 3.441772 3.328827 2.283933 9 O 3.333763 3.445838 2.463724 1.188934 2.283466 10 C 3.860068 3.009377 2.296088 2.940319 3.987420 11 C 2.989283 2.341215 3.030181 3.899579 4.036799 12 C 3.032833 2.818699 3.135933 3.529200 3.764375 13 C 3.501462 3.128364 2.798412 3.013943 3.736585 14 H 4.473181 3.683661 2.633494 2.996595 4.274645 15 H 3.075534 2.693872 3.719237 4.531525 4.351785 16 H 2.996561 3.290032 3.754544 3.814951 3.732412 17 H 3.788777 3.754325 3.288360 2.993764 3.709856 18 C 4.419930 3.195882 2.825372 3.985208 4.876173 19 H 4.750704 3.372324 2.828770 4.120999 5.088285 20 H 5.396750 4.243933 3.861060 4.903342 5.845371 21 C 3.985691 2.818315 3.161041 4.403704 4.869356 22 H 4.925328 3.859275 4.226659 5.416351 5.869564 23 H 4.050914 2.738386 3.250872 4.647136 4.998106 6 7 8 9 10 6 H 0.000000 7 H 2.488080 0.000000 8 O 3.015632 4.433897 0.000000 9 O 4.435217 3.008797 4.257174 0.000000 10 C 3.622503 2.491548 4.669464 3.182593 0.000000 11 C 2.529052 3.630405 3.229135 4.710921 2.753532 12 C 3.424233 3.898540 3.229649 4.071828 2.393574 13 C 3.897336 3.409765 4.033663 3.221767 1.358007 14 H 4.345203 2.598029 5.385012 2.895736 1.074113 15 H 2.649599 4.366333 2.981068 5.444486 3.812255 16 H 3.961515 4.658388 2.840405 4.309085 3.318768 17 H 4.661899 3.968121 4.262533 2.854242 2.101196 18 C 3.352738 2.677068 5.187103 4.480970 1.520776 19 H 3.372834 2.282626 5.656476 4.640107 2.160339 20 H 4.382652 3.679946 6.081451 5.243457 2.097418 21 C 2.671037 3.300489 4.494375 5.174193 2.580128 22 H 3.650877 4.333383 5.281801 6.117023 3.284366 23 H 2.197928 3.232740 4.603340 5.557355 3.317537 11 12 13 14 15 11 C 0.000000 12 C 1.358303 0.000000 13 C 2.397682 1.414350 0.000000 14 H 3.812549 3.360527 2.104379 0.000000 15 H 1.074189 2.102447 3.361754 4.859441 0.000000 16 H 2.096494 1.072672 2.133415 4.181587 2.402483 17 H 3.327334 2.137264 1.072402 2.412093 4.187156 18 C 2.575329 2.909024 2.501911 2.230882 3.552509 19 H 3.365246 3.839075 3.366985 2.500081 4.246333 20 H 3.217879 3.410063 2.930582 2.622609 4.172969 21 C 1.520136 2.513537 2.926796 3.551749 2.228254 22 H 2.107922 3.002435 3.506018 4.235476 2.602011 23 H 2.153069 3.351468 3.810759 4.184535 2.509656 16 17 18 19 20 16 H 0.000000 17 H 2.410662 0.000000 18 C 3.975814 3.472323 0.000000 19 H 4.879135 4.247629 1.081482 0.000000 20 H 4.463872 3.833833 1.085260 1.744596 0.000000 21 C 3.480153 3.993784 1.574537 2.213105 2.166803 22 H 3.907080 4.561782 2.168520 2.860267 2.237947 23 H 4.224380 4.847006 2.213685 2.370288 2.913209 21 22 23 21 C 0.000000 22 H 1.085227 0.000000 23 H 1.081269 1.742655 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.546890 1.142114 -0.260074 2 6 0 0.373775 0.682290 -1.066019 3 6 0 0.370193 -0.677219 -1.056845 4 6 0 1.551744 -1.132715 -0.257087 5 8 0 2.385551 0.004197 -0.192757 6 1 0 -0.087323 1.243395 -1.845640 7 1 0 -0.092625 -1.244641 -1.831662 8 8 0 1.765116 2.131030 0.362213 9 8 0 1.774294 -2.126132 0.357046 10 6 0 -1.318397 -1.375395 0.333562 11 6 0 -1.374686 1.377554 0.327101 12 6 0 -0.935352 0.717531 1.429980 13 6 0 -0.904361 -0.696473 1.434390 14 1 0 -1.104040 -2.424601 0.250282 15 1 0 -1.198190 2.433925 0.244572 16 1 0 -0.283364 1.229150 2.110996 17 1 0 -0.250669 -1.181192 2.132803 18 6 0 -2.408441 -0.807260 -0.561863 19 1 0 -2.358352 -1.233249 -1.554652 20 1 0 -3.349764 -1.122618 -0.123401 21 6 0 -2.405791 0.766599 -0.607977 22 1 0 -3.378324 1.110295 -0.270678 23 1 0 -2.270477 1.134625 -1.615642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2725290 0.8354134 0.6536024 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7851360932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.56D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000814 -0.001210 0.002454 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.582222723 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005790202 -0.009858064 0.001736570 2 6 0.006267896 -0.011694681 -0.011191240 3 6 0.007052671 0.012646292 -0.012061677 4 6 -0.005606892 0.009008708 0.001566790 5 8 -0.004671601 0.000051533 0.020433845 6 1 -0.001078830 0.008978372 0.007496570 7 1 -0.001003121 -0.008756052 0.007005354 8 8 0.006130176 0.005391981 -0.010612780 9 8 0.005892948 -0.005010079 -0.010471750 10 6 -0.005531054 0.000129757 0.005425792 11 6 -0.003481748 -0.001737958 0.004856557 12 6 0.008085602 0.002810130 -0.009770393 13 6 0.006522820 -0.002254432 -0.008109325 14 1 -0.000807648 0.000345569 -0.000530496 15 1 -0.000236206 -0.000493464 -0.001210147 16 1 -0.006246934 0.002189420 0.004320262 17 1 -0.004411471 -0.001807635 0.002889820 18 6 0.000334180 0.002969833 0.006118506 19 1 0.000172806 0.000525802 -0.000147797 20 1 -0.000491848 -0.000621952 -0.002136898 21 6 -0.000244708 -0.002843261 0.006141951 22 1 -0.000126105 0.000397397 -0.001565811 23 1 -0.000730730 -0.000367217 -0.000183702 ------------------------------------------------------------------- Cartesian Forces: Max 0.020433845 RMS 0.006063015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007359849 RMS 0.002234866 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 --- -0.07741 0.00350 0.00487 0.00535 0.00998 Eigenvalues --- 0.01018 0.01096 0.01713 0.02250 0.02341 Eigenvalues --- 0.02733 0.03018 0.03295 0.03370 0.04186 Eigenvalues --- 0.04478 0.04912 0.05250 0.06630 0.06955 Eigenvalues --- 0.07281 0.07445 0.07678 0.08234 0.08411 Eigenvalues --- 0.08661 0.09506 0.10360 0.11094 0.11680 Eigenvalues --- 0.11805 0.13623 0.13753 0.14977 0.15052 Eigenvalues --- 0.15458 0.16331 0.20171 0.20511 0.23361 Eigenvalues --- 0.24627 0.25608 0.25895 0.27368 0.28484 Eigenvalues --- 0.28872 0.29733 0.30245 0.35510 0.35510 Eigenvalues --- 0.35782 0.35783 0.35802 0.35811 0.36023 Eigenvalues --- 0.36050 0.37007 0.37107 0.37221 0.57190 Eigenvalues --- 0.65489 1.10359 1.146451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53302 0.49770 0.31365 -0.18142 -0.17141 D49 D63 D48 R15 D68 1 0.15390 -0.12457 0.11927 -0.11818 0.11800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00188 0.00062 0.00531 -0.07741 2 R2 0.07886 0.02898 -0.00201 0.00350 3 R3 -0.00005 0.00632 0.00241 0.00487 4 R4 -0.02218 -0.18142 -0.00174 0.00535 5 R5 -0.00121 -0.00276 0.01938 0.00998 6 R6 -0.20296 0.53302 -0.00232 0.01018 7 R7 -0.00214 0.00146 0.00151 0.01096 8 R8 -0.00117 -0.00247 -0.00167 0.01713 9 R9 -0.19760 0.49770 0.00579 0.02250 10 R10 0.07768 0.02557 0.00028 0.02341 11 R11 -0.00003 0.00622 0.00023 0.02733 12 R12 -0.00777 -0.11612 -0.00037 0.03018 13 R13 -0.00042 -0.00476 0.00043 0.03295 14 R14 -0.00275 0.00332 -0.00016 0.03370 15 R15 -0.00765 -0.11818 -0.00980 0.04186 16 R16 -0.00041 -0.00377 -0.00190 0.04478 17 R17 -0.00221 0.00146 -0.00024 0.04912 18 R18 -0.27731 0.31365 -0.00088 0.05250 19 R19 0.00013 0.00567 -0.00106 0.06630 20 R20 0.00011 0.00534 0.00060 0.06955 21 R21 -0.00019 0.00234 0.00371 0.07281 22 R22 0.00027 0.00328 0.00042 0.07445 23 R23 -0.32735 0.05479 0.00020 0.07678 24 R24 0.00027 0.00322 0.00220 0.08234 25 R25 -0.00021 0.00231 -0.00056 0.08411 26 A1 -0.04940 -0.01432 -0.00607 0.08661 27 A2 -0.01534 0.00948 -0.00004 0.09506 28 A3 0.04533 -0.00014 -0.00138 0.10360 29 A4 0.06453 0.02935 -0.00349 0.11094 30 A5 -0.17196 0.00488 -0.00416 0.11680 31 A6 0.03374 -0.04416 0.00054 0.11805 32 A7 0.07749 0.01333 0.00358 0.13623 33 A8 0.01886 0.00733 0.00228 0.13753 34 A9 -0.00323 -0.06502 -0.00003 0.14977 35 A10 0.06429 0.03042 -0.00175 0.15052 36 A11 0.07801 0.01588 0.00021 0.15458 37 A12 0.02872 0.01181 0.00354 0.16331 38 A13 -0.17349 0.00256 0.00007 0.20171 39 A14 0.02891 -0.04793 0.00295 0.20511 40 A15 -0.00952 -0.06564 0.00030 0.23361 41 A16 -0.04988 -0.01430 0.00000 0.24627 42 A17 -0.01475 0.00786 -0.00321 0.25608 43 A18 0.04593 0.00188 0.00006 0.25895 44 A19 0.12461 -0.04018 -0.00445 0.27368 45 A20 -0.01693 -0.03631 0.00021 0.28484 46 A21 0.02735 -0.03949 -0.00018 0.28872 47 A22 0.00957 -0.06964 -0.00688 0.29733 48 A23 0.08046 0.00643 -0.00005 0.30245 49 A24 -0.16857 0.02033 -0.00014 0.35510 50 A25 0.08166 0.01896 -0.00016 0.35510 51 A26 -0.01562 -0.04136 -0.00006 0.35782 52 A27 0.01794 -0.02764 -0.00043 0.35783 53 A28 0.01339 -0.07953 0.00001 0.35802 54 A29 0.08126 0.00374 -0.00030 0.35811 55 A30 -0.16909 0.02256 -0.00001 0.36023 56 A31 0.08206 0.01504 -0.00063 0.36050 57 A32 0.07654 0.00286 -0.00121 0.37007 58 A33 -0.01802 0.00278 0.00000 0.37107 59 A34 -0.06917 -0.02113 0.00154 0.37221 60 A35 0.07611 0.00190 -0.00012 0.57190 61 A36 -0.01854 0.00679 -0.00467 0.65489 62 A37 -0.06807 -0.01912 0.00005 1.10359 63 A38 -0.00179 0.00629 -0.00139 1.14645 64 A39 -0.00220 -0.01785 0.000001000.00000 65 A40 0.07255 0.03067 0.000001000.00000 66 A41 -0.00188 -0.01218 0.000001000.00000 67 A42 -0.05115 -0.00199 0.000001000.00000 68 A43 -0.01715 -0.00874 0.000001000.00000 69 A44 0.07273 0.02629 0.000001000.00000 70 A45 -0.00499 -0.01623 0.000001000.00000 71 A46 0.00059 0.00669 0.000001000.00000 72 A47 -0.01686 -0.00527 0.000001000.00000 73 A48 -0.05179 -0.00163 0.000001000.00000 74 A49 -0.00177 -0.01303 0.000001000.00000 75 D1 -0.15806 0.01455 0.000001000.00000 76 D2 -0.12160 -0.09732 0.000001000.00000 77 D3 -0.10294 0.01356 0.000001000.00000 78 D4 -0.01250 0.05338 0.000001000.00000 79 D5 0.02395 -0.05850 0.000001000.00000 80 D6 0.04261 0.05238 0.000001000.00000 81 D7 0.24151 -0.00409 0.000001000.00000 82 D8 0.11009 -0.03642 0.000001000.00000 83 D9 -0.00088 -0.00096 0.000001000.00000 84 D10 0.11331 -0.10451 0.000001000.00000 85 D11 0.07248 -0.03709 0.000001000.00000 86 D12 -0.11289 0.10428 0.000001000.00000 87 D13 0.00130 0.00073 0.000001000.00000 88 D14 -0.03953 0.06815 0.000001000.00000 89 D15 -0.07377 0.03361 0.000001000.00000 90 D16 0.04041 -0.06994 0.000001000.00000 91 D17 -0.00042 -0.00251 0.000001000.00000 92 D18 -0.17409 -0.00236 0.000001000.00000 93 D19 -0.09062 -0.01201 0.000001000.00000 94 D20 -0.00396 -0.01135 0.000001000.00000 95 D21 -0.08419 0.01430 0.000001000.00000 96 D22 -0.00072 0.00465 0.000001000.00000 97 D23 0.08595 0.00530 0.000001000.00000 98 D24 -0.00081 0.00775 0.000001000.00000 99 D25 0.08266 -0.00191 0.000001000.00000 100 D26 0.16932 -0.00125 0.000001000.00000 101 D27 0.15851 -0.01351 0.000001000.00000 102 D28 0.01262 -0.05025 0.000001000.00000 103 D29 0.12294 0.09817 0.000001000.00000 104 D30 -0.02294 0.06143 0.000001000.00000 105 D31 0.09480 -0.01602 0.000001000.00000 106 D32 -0.05109 -0.05276 0.000001000.00000 107 D33 0.08546 -0.00883 0.000001000.00000 108 D34 0.00091 -0.00085 0.000001000.00000 109 D35 -0.08649 -0.00498 0.000001000.00000 110 D36 0.17724 0.00809 0.000001000.00000 111 D37 0.09269 0.01607 0.000001000.00000 112 D38 0.00530 0.01194 0.000001000.00000 113 D39 0.00124 -0.00390 0.000001000.00000 114 D40 -0.08332 0.00408 0.000001000.00000 115 D41 -0.17071 -0.00004 0.000001000.00000 116 D42 -0.24136 0.00387 0.000001000.00000 117 D43 -0.10878 0.03508 0.000001000.00000 118 D44 -0.05171 0.01898 0.000001000.00000 119 D45 -0.00623 0.05360 0.000001000.00000 120 D46 -0.01187 -0.04732 0.000001000.00000 121 D47 0.03361 -0.01270 0.000001000.00000 122 D48 -0.01941 0.11927 0.000001000.00000 123 D49 0.02607 0.15390 0.000001000.00000 124 D50 0.04021 0.01226 0.000001000.00000 125 D51 0.03580 -0.00918 0.000001000.00000 126 D52 0.05312 -0.01429 0.000001000.00000 127 D53 -0.00048 -0.06955 0.000001000.00000 128 D54 -0.00488 -0.09099 0.000001000.00000 129 D55 0.01244 -0.09609 0.000001000.00000 130 D56 -0.00699 0.09185 0.000001000.00000 131 D57 -0.01139 0.07041 0.000001000.00000 132 D58 0.00592 0.06530 0.000001000.00000 133 D59 0.04045 -0.00800 0.000001000.00000 134 D60 -0.00468 -0.05484 0.000001000.00000 135 D61 0.01155 0.04773 0.000001000.00000 136 D62 -0.03357 0.00088 0.000001000.00000 137 D63 0.02107 -0.12457 0.000001000.00000 138 D64 -0.02406 -0.17141 0.000001000.00000 139 D65 -0.03838 0.02205 0.000001000.00000 140 D66 -0.02097 0.02019 0.000001000.00000 141 D67 -0.02559 -0.00102 0.000001000.00000 142 D68 -0.01137 0.11800 0.000001000.00000 143 D69 0.00604 0.11614 0.000001000.00000 144 D70 0.00141 0.09493 0.000001000.00000 145 D71 -0.00286 -0.04955 0.000001000.00000 146 D72 0.01456 -0.05141 0.000001000.00000 147 D73 0.00993 -0.07262 0.000001000.00000 148 D74 0.00288 -0.00205 0.000001000.00000 149 D75 -0.03188 -0.03071 0.000001000.00000 150 D76 0.03628 0.03884 0.000001000.00000 151 D77 0.00152 0.01018 0.000001000.00000 152 D78 -0.00591 -0.01555 0.000001000.00000 153 D79 -0.03125 -0.00750 0.000001000.00000 154 D80 0.01053 0.01248 0.000001000.00000 155 D81 -0.01975 -0.04674 0.000001000.00000 156 D82 -0.04508 -0.03869 0.000001000.00000 157 D83 -0.00330 -0.01872 0.000001000.00000 158 D84 0.02181 -0.02551 0.000001000.00000 159 D85 -0.00353 -0.01746 0.000001000.00000 160 D86 0.03826 0.00251 0.000001000.00000 RFO step: Lambda0=3.619946988D-04 Lambda=-1.81380840D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04431882 RMS(Int)= 0.00486070 Iteration 2 RMS(Cart)= 0.00459713 RMS(Int)= 0.00115521 Iteration 3 RMS(Cart)= 0.00004746 RMS(Int)= 0.00115444 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82650 -0.00140 0.00000 -0.00990 -0.00986 2.81665 R2 2.67431 -0.00269 0.00000 -0.01887 -0.01893 2.65538 R3 2.24617 -0.00019 0.00000 0.00202 0.00202 2.24819 R4 2.56917 -0.00469 0.00000 0.00154 0.00132 2.57049 R5 2.01347 -0.00032 0.00000 -0.00251 -0.00251 2.01097 R6 4.42426 0.00393 0.00000 -0.07267 -0.07275 4.35151 R7 2.83027 -0.00133 0.00000 -0.01076 -0.01075 2.81952 R8 2.01459 -0.00024 0.00000 -0.00235 -0.00235 2.01223 R9 4.33898 0.00532 0.00000 -0.03867 -0.03878 4.30019 R10 2.66709 -0.00250 0.00000 -0.01721 -0.01730 2.64979 R11 2.24676 -0.00025 0.00000 0.00214 0.00214 2.24890 R12 2.56626 -0.00472 0.00000 -0.00651 -0.00679 2.55948 R13 2.02978 -0.00045 0.00000 -0.00072 -0.00072 2.02906 R14 2.87385 -0.00214 0.00000 -0.00545 -0.00513 2.86872 R15 2.56682 -0.00526 0.00000 -0.00915 -0.00941 2.55741 R16 2.02992 -0.00045 0.00000 -0.00068 -0.00068 2.02924 R17 2.87264 -0.00189 0.00000 -0.00421 -0.00386 2.86878 R18 2.67274 0.00217 0.00000 -0.03590 -0.03644 2.63630 R19 2.02706 0.00020 0.00000 -0.00049 -0.00049 2.02656 R20 2.02655 0.00021 0.00000 0.00003 0.00003 2.02658 R21 2.04371 -0.00005 0.00000 0.00101 0.00101 2.04471 R22 2.05084 -0.00018 0.00000 0.00013 0.00013 2.05097 R23 2.97544 -0.00230 0.00000 -0.03789 -0.03704 2.93840 R24 2.05078 -0.00020 0.00000 0.00016 0.00016 2.05094 R25 2.04330 -0.00008 0.00000 0.00089 0.00089 2.04420 A1 1.81650 0.00284 0.00000 0.02675 0.02120 1.83770 A2 2.32111 -0.00150 0.00000 -0.01969 -0.01760 2.30351 A3 2.13563 -0.00113 0.00000 -0.00064 0.00178 2.13742 A4 1.88163 -0.00020 0.00000 0.00894 0.00679 1.88842 A5 2.17948 -0.00259 0.00000 -0.05771 -0.05764 2.12184 A6 1.74550 0.00036 0.00000 -0.00188 -0.00136 1.74414 A7 2.12987 0.00312 0.00000 0.07034 0.07112 2.20099 A8 1.86604 0.00007 0.00000 0.00030 0.00038 1.86642 A9 1.52660 -0.00123 0.00000 -0.04728 -0.04778 1.47882 A10 1.88141 -0.00019 0.00000 0.00842 0.00630 1.88771 A11 2.12761 0.00313 0.00000 0.06994 0.07085 2.19845 A12 1.88608 0.00000 0.00000 0.00200 0.00199 1.88808 A13 2.17574 -0.00259 0.00000 -0.05658 -0.05658 2.11915 A14 1.73589 0.00025 0.00000 -0.00797 -0.00742 1.72846 A15 1.52978 -0.00115 0.00000 -0.04341 -0.04415 1.48563 A16 1.81875 0.00272 0.00000 0.02635 0.02080 1.83955 A17 2.31530 -0.00138 0.00000 -0.01835 -0.01617 2.29913 A18 2.13998 -0.00116 0.00000 -0.00228 0.00020 2.14018 A19 1.87072 -0.00152 0.00000 0.04480 0.03814 1.90885 A20 1.68569 -0.00068 0.00000 -0.01196 -0.01149 1.67420 A21 1.67429 0.00052 0.00000 0.00514 0.00523 1.67951 A22 1.62781 0.00059 0.00000 0.00456 0.00391 1.63172 A23 2.08329 0.00020 0.00000 0.00514 0.00477 2.08806 A24 2.10488 -0.00084 0.00000 -0.00884 -0.00889 2.09599 A25 2.05140 0.00051 0.00000 0.00449 0.00491 2.05631 A26 1.66824 -0.00033 0.00000 -0.00441 -0.00397 1.66427 A27 1.69473 0.00010 0.00000 -0.00663 -0.00656 1.68817 A28 1.59198 0.00082 0.00000 0.00847 0.00795 1.59993 A29 2.07956 0.00010 0.00000 0.00454 0.00412 2.08367 A30 2.12181 -0.00079 0.00000 -0.00818 -0.00820 2.11361 A31 2.04815 0.00053 0.00000 0.00427 0.00472 2.05287 A32 2.08911 0.00024 0.00000 0.00425 0.00441 2.09353 A33 2.07182 0.00020 0.00000 0.00391 0.00318 2.07500 A34 2.05053 0.00077 0.00000 0.01095 0.01019 2.06072 A35 2.08359 0.00026 0.00000 0.00525 0.00551 2.08910 A36 2.08036 0.00012 0.00000 0.00206 0.00147 2.08184 A37 2.05700 0.00053 0.00000 0.00775 0.00712 2.06412 A38 1.93923 -0.00014 0.00000 -0.00041 -0.00036 1.93887 A39 1.84966 0.00069 0.00000 0.01189 0.01192 1.86158 A40 1.97084 0.00044 0.00000 0.00265 0.00244 1.97328 A41 1.87192 -0.00045 0.00000 -0.00587 -0.00590 1.86602 A42 1.94632 -0.00049 0.00000 -0.00969 -0.00955 1.93677 A43 1.87942 -0.00002 0.00000 0.00223 0.00212 1.88154 A44 1.96585 0.00041 0.00000 0.00433 0.00413 1.96999 A45 1.86438 0.00063 0.00000 0.01093 0.01094 1.87533 A46 1.93005 -0.00001 0.00000 0.00117 0.00124 1.93129 A47 1.88174 -0.00006 0.00000 0.00105 0.00094 1.88268 A48 1.94735 -0.00048 0.00000 -0.01047 -0.01034 1.93701 A49 1.86921 -0.00050 0.00000 -0.00659 -0.00664 1.86257 D1 0.31792 -0.00321 0.00000 -0.11200 -0.11210 0.20582 D2 -2.37947 -0.00490 0.00000 -0.18253 -0.18031 -2.55978 D3 2.26454 -0.00305 0.00000 -0.10962 -0.11009 2.15445 D4 -2.66988 -0.00478 0.00000 -0.16243 -0.16235 -2.83224 D5 0.91592 -0.00647 0.00000 -0.23296 -0.23057 0.68535 D6 -0.72326 -0.00461 0.00000 -0.16005 -0.16035 -0.88360 D7 -0.51291 0.00610 0.00000 0.18117 0.18268 -0.33022 D8 2.49563 0.00736 0.00000 0.22231 0.22455 2.72018 D9 -0.01146 0.00010 0.00000 0.00000 0.00000 -0.01146 D10 -2.70990 0.00019 0.00000 -0.02774 -0.02969 -2.73959 D11 1.84965 0.00030 0.00000 -0.00453 -0.00483 1.84482 D12 2.70122 0.00000 0.00000 0.02925 0.03129 2.73252 D13 0.00278 0.00010 0.00000 0.00150 0.00161 0.00439 D14 -1.72085 0.00021 0.00000 0.02472 0.02646 -1.69439 D15 -1.87494 -0.00025 0.00000 -0.00171 -0.00145 -1.87639 D16 1.70981 -0.00016 0.00000 -0.02945 -0.03114 1.67867 D17 -0.01383 -0.00005 0.00000 -0.00623 -0.00628 -0.02011 D18 -0.96422 0.00015 0.00000 -0.00461 -0.00297 -0.96719 D19 1.13639 0.00020 0.00000 -0.00209 -0.00073 1.13566 D20 -3.09154 0.00087 0.00000 0.00293 0.00463 -3.08691 D21 0.99454 0.00010 0.00000 0.00449 0.00402 0.99856 D22 3.09515 0.00015 0.00000 0.00701 0.00626 3.10141 D23 -1.13278 0.00082 0.00000 0.01203 0.01162 -1.12116 D24 3.13753 0.00299 0.00000 0.06298 0.06357 -3.08209 D25 -1.04504 0.00304 0.00000 0.06550 0.06580 -0.97924 D26 1.01021 0.00371 0.00000 0.07052 0.07117 1.08138 D27 -0.30007 0.00312 0.00000 0.11255 0.11258 -0.18749 D28 2.69454 0.00456 0.00000 0.15910 0.15897 2.85351 D29 2.38308 0.00487 0.00000 0.18220 0.18006 2.56314 D30 -0.90549 0.00631 0.00000 0.22875 0.22645 -0.67905 D31 -2.26460 0.00308 0.00000 0.11104 0.11154 -2.15306 D32 0.73001 0.00452 0.00000 0.15759 0.15793 0.88794 D33 -0.97395 0.00022 0.00000 0.00858 0.00900 -0.96496 D34 -3.07790 0.00005 0.00000 0.00456 0.00529 -3.07261 D35 1.14352 -0.00062 0.00000 -0.00127 -0.00093 1.14259 D36 0.98693 0.00012 0.00000 0.01509 0.01340 1.00032 D37 -1.11702 -0.00005 0.00000 0.01108 0.00969 -1.10733 D38 3.10440 -0.00072 0.00000 0.00524 0.00347 3.10787 D39 -3.11871 -0.00269 0.00000 -0.05048 -0.05097 3.11351 D40 1.06053 -0.00287 0.00000 -0.05449 -0.05467 1.00586 D41 -1.00124 -0.00354 0.00000 -0.06033 -0.06090 -1.06214 D42 0.50627 -0.00607 0.00000 -0.18110 -0.18265 0.32361 D43 -2.50711 -0.00726 0.00000 -0.21964 -0.22177 -2.72888 D44 1.15958 0.00005 0.00000 -0.00092 -0.00134 1.15824 D45 -1.60264 -0.00271 0.00000 -0.04661 -0.04687 -1.64951 D46 2.91568 0.00030 0.00000 -0.00087 -0.00104 2.91465 D47 0.15346 -0.00246 0.00000 -0.04655 -0.04657 0.10689 D48 -0.54652 -0.00006 0.00000 0.00277 0.00270 -0.54381 D49 2.97445 -0.00283 0.00000 -0.04292 -0.04283 2.93161 D50 1.01589 0.00016 0.00000 0.00488 0.00472 1.02061 D51 3.04368 -0.00005 0.00000 0.00450 0.00435 3.04803 D52 -1.18608 0.00059 0.00000 0.01611 0.01588 -1.17020 D53 2.75464 -0.00041 0.00000 -0.00776 -0.00774 2.74690 D54 -1.50076 -0.00062 0.00000 -0.00813 -0.00810 -1.50886 D55 0.55267 0.00002 0.00000 0.00348 0.00342 0.55609 D56 -0.70188 -0.00082 0.00000 -0.00401 -0.00403 -0.70590 D57 1.32591 -0.00103 0.00000 -0.00439 -0.00439 1.32152 D58 -2.90385 -0.00039 0.00000 0.00722 0.00713 -2.89672 D59 -1.14181 -0.00035 0.00000 -0.00541 -0.00500 -1.14681 D60 1.59229 0.00310 0.00000 0.04884 0.04908 1.64137 D61 -2.91064 -0.00029 0.00000 0.00395 0.00412 -2.90651 D62 -0.17654 0.00316 0.00000 0.05820 0.05821 -0.11833 D63 0.51415 0.00029 0.00000 0.00063 0.00069 0.51484 D64 -3.03494 0.00375 0.00000 0.05487 0.05478 -2.98017 D65 1.25532 -0.00031 0.00000 0.00600 0.00620 1.26151 D66 -2.96509 0.00026 0.00000 0.01668 0.01680 -2.94830 D67 -0.93688 0.00002 0.00000 0.01565 0.01578 -0.92110 D68 -0.44306 -0.00035 0.00000 0.00675 0.00680 -0.43626 D69 1.61971 0.00021 0.00000 0.01743 0.01740 1.63711 D70 -2.63526 -0.00003 0.00000 0.01640 0.01639 -2.61887 D71 2.97685 0.00029 0.00000 0.00340 0.00347 2.98033 D72 -1.24356 0.00085 0.00000 0.01407 0.01408 -1.22948 D73 0.78465 0.00061 0.00000 0.01305 0.01306 0.79771 D74 -0.00255 -0.00009 0.00000 -0.00525 -0.00524 -0.00779 D75 2.76470 0.00255 0.00000 0.03861 0.03862 2.80333 D76 -2.74152 -0.00337 0.00000 -0.05726 -0.05730 -2.79881 D77 0.02573 -0.00073 0.00000 -0.01340 -0.01343 0.01230 D78 -0.06846 0.00008 0.00000 -0.00831 -0.00831 -0.07676 D79 -2.12101 -0.00089 0.00000 -0.02492 -0.02485 -2.14586 D80 2.11433 0.00002 0.00000 -0.01163 -0.01159 2.10274 D81 -2.26663 0.00032 0.00000 -0.00203 -0.00208 -2.26871 D82 1.96400 -0.00066 0.00000 -0.01865 -0.01862 1.94539 D83 -0.08384 0.00025 0.00000 -0.00535 -0.00536 -0.08920 D84 1.96742 0.00116 0.00000 0.00919 0.00912 1.97653 D85 -0.08514 0.00018 0.00000 -0.00743 -0.00742 -0.09256 D86 -2.13298 0.00109 0.00000 0.00587 0.00583 -2.12715 Item Value Threshold Converged? Maximum Force 0.007360 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.289005 0.001800 NO RMS Displacement 0.045058 0.001200 NO Predicted change in Energy=-1.405291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430992 1.151978 0.036051 2 6 0 0.291440 0.707189 -0.815531 3 6 0 0.273186 -0.652904 -0.824262 4 6 0 1.411334 -1.138547 0.009356 5 8 0 2.195093 -0.004579 0.266299 6 1 0 -0.135059 1.344829 -1.553057 7 1 0 -0.167934 -1.267562 -1.573575 8 8 0 1.678198 2.194231 0.553699 9 8 0 1.641630 -2.200846 0.493858 10 6 0 -1.452020 -1.348182 0.486634 11 6 0 -1.474236 1.393432 0.493655 12 6 0 -1.080835 0.719789 1.599517 13 6 0 -1.064478 -0.675179 1.596283 14 1 0 -1.245525 -2.398588 0.403506 15 1 0 -1.281503 2.447411 0.422308 16 1 0 -0.487712 1.229714 2.333171 17 1 0 -0.469605 -1.177800 2.333563 18 6 0 -2.508401 -0.759102 -0.430727 19 1 0 -2.434363 -1.174569 -1.427051 20 1 0 -3.471078 -1.063348 -0.032451 21 6 0 -2.480808 0.795029 -0.472436 22 1 0 -3.463249 1.153465 -0.182210 23 1 0 -2.303698 1.152453 -1.477944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490505 0.000000 3 C 2.310466 1.360244 0.000000 4 C 2.290765 2.311134 1.492028 0.000000 5 O 1.405166 2.302361 2.302906 1.402206 0.000000 6 H 2.239413 1.064157 2.165351 3.316567 3.249703 7 H 3.316870 2.164554 1.064828 2.239732 3.250255 8 O 1.189690 2.451363 3.461071 3.387468 2.276960 9 O 3.390484 3.463261 2.450755 1.190066 2.276333 10 C 3.842601 2.993299 2.275565 2.910419 3.892975 11 C 2.950940 2.302718 2.996311 3.869364 3.933205 12 C 2.990065 2.777725 3.097155 3.491838 3.610248 13 C 3.464130 3.092944 2.765661 2.977028 3.583764 14 H 4.461534 3.673441 2.619411 2.966810 4.193801 15 H 3.030671 2.652314 3.685505 4.503443 4.257149 16 H 2.994032 3.285488 3.754011 3.822977 3.604564 17 H 3.784006 3.748222 3.286201 2.990220 3.570805 18 C 4.403286 3.183896 2.811294 3.962572 4.814355 19 H 4.742832 3.368230 2.822465 4.105356 5.066377 20 H 5.379838 4.231378 3.849018 4.883170 5.771979 21 C 3.960826 2.794779 3.131258 4.372597 4.800953 22 H 4.899106 3.833791 4.199542 5.389952 5.793019 23 H 4.029899 2.715105 3.213557 4.611096 4.961878 6 7 8 9 10 6 H 0.000000 7 H 2.612678 0.000000 8 O 2.906511 4.462903 0.000000 9 O 4.462992 2.901692 4.395636 0.000000 10 C 3.625884 2.428958 4.727732 3.209012 0.000000 11 C 2.446383 3.613966 3.253110 4.756832 2.741713 12 C 3.350208 3.853760 3.298481 4.142995 2.377560 13 C 3.855204 3.347044 4.103994 3.296365 1.354416 14 H 4.367430 2.519777 5.446531 2.895329 1.073733 15 H 2.536157 4.361720 2.973414 5.491458 3.799966 16 H 3.903894 4.647720 2.964453 4.436881 3.314383 17 H 4.645578 3.919795 4.376251 2.981351 2.098885 18 C 3.364358 2.653756 5.217172 4.489570 1.518061 19 H 3.413216 2.273064 5.673212 4.621347 2.158084 20 H 4.386409 3.650689 6.121310 5.264094 2.104086 21 C 2.640561 3.288795 4.506445 5.186857 2.563508 22 H 3.604539 4.319302 5.297097 6.145589 3.278816 23 H 2.178451 3.229103 4.590029 5.540598 3.292127 11 12 13 14 15 11 C 0.000000 12 C 1.353326 0.000000 13 C 2.379672 1.395068 0.000000 14 H 3.799980 3.343926 2.103719 0.000000 15 H 1.073829 2.100182 3.343035 4.846169 0.000000 16 H 2.093765 1.072411 2.122329 4.178811 2.400893 17 H 3.317496 2.124446 1.072420 2.411948 4.177826 18 C 2.560738 2.889109 2.490125 2.231304 3.537608 19 H 3.347474 3.818474 3.356564 2.502498 4.227050 20 H 3.209351 3.399435 2.931753 2.631731 4.162508 21 C 1.518092 2.501714 2.906390 3.534458 2.229185 22 H 2.114368 3.006414 3.501582 4.228291 2.607634 23 H 2.152506 3.339664 3.785073 4.155656 2.516497 16 17 18 19 20 16 H 0.000000 17 H 2.407582 0.000000 18 C 3.959508 3.460245 0.000000 19 H 4.869219 4.242935 1.082015 0.000000 20 H 4.444634 3.823606 1.085327 1.741280 0.000000 21 C 3.468834 3.976257 1.554935 2.189238 2.151230 22 H 3.897021 4.552561 2.152071 2.833369 2.221880 23 H 4.222365 4.829240 2.189203 2.331243 2.891712 21 22 23 21 C 0.000000 22 H 1.085311 0.000000 23 H 1.081742 1.738817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.536825 1.143348 -0.247978 2 6 0 0.366643 0.684409 -1.049012 3 6 0 0.354991 -0.675772 -1.043166 4 6 0 1.527802 -1.147398 -0.250554 5 8 0 2.315353 -0.007162 -0.036528 6 1 0 -0.092049 1.312357 -1.775452 7 1 0 -0.112392 -1.300231 -1.768054 8 8 0 1.799072 2.192063 0.248798 9 8 0 1.782566 -2.203522 0.235197 10 6 0 -1.313238 -1.365498 0.342289 11 6 0 -1.349135 1.375907 0.322281 12 6 0 -0.908707 0.715624 1.418429 13 6 0 -0.885379 -0.679210 1.428746 14 1 0 -1.104854 -2.415730 0.261715 15 1 0 -1.164764 2.429982 0.232604 16 1 0 -0.289530 1.235909 2.122695 17 1 0 -0.259147 -1.171360 2.146872 18 6 0 -2.408200 -0.790926 -0.538298 19 1 0 -2.371661 -1.216354 -1.532497 20 1 0 -3.352740 -1.095537 -0.098990 21 6 0 -2.390208 0.762801 -0.596888 22 1 0 -3.362167 1.119616 -0.271498 23 1 0 -2.254987 1.110602 -1.612228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602826 0.8531829 0.6521978 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.4858014187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000461 -0.002336 0.002415 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.596167641 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0018 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 -0.004544953 -0.008469605 0.002866850 2 6 0.006663221 -0.007349494 -0.009371351 3 6 0.007651906 0.007708501 -0.010583000 4 6 -0.004597586 0.007468553 0.002965781 5 8 -0.005463353 0.000200561 0.014563414 6 1 -0.001039720 0.002407942 0.002691719 7 1 -0.001055891 -0.002209240 0.002382901 8 8 0.005318811 0.002705341 -0.007980580 9 8 0.005158081 -0.002321162 -0.007959317 10 6 -0.005715401 -0.002039836 0.000965793 11 6 -0.004474116 0.001941638 -0.001035163 12 6 0.006836810 0.012820652 0.000987743 13 6 0.006024290 -0.013254363 0.001006635 14 1 -0.001301474 0.000089782 -0.000077974 15 1 -0.001320841 -0.000085095 -0.000548223 16 1 -0.004049040 0.001590058 0.003083944 17 1 -0.002867530 -0.001421852 0.002119188 18 6 -0.000793737 -0.004425214 0.002478880 19 1 0.000217880 -0.000490425 0.000268372 20 1 0.000400409 -0.001769523 -0.000759854 21 6 -0.001235324 0.004538593 0.002013408 22 1 0.000711317 0.001556904 -0.000260954 23 1 -0.000523759 0.000807282 0.000181788 ------------------------------------------------------------------- Cartesian Forces: Max 0.014563414 RMS 0.004905327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013548005 RMS 0.002170206 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 --- -0.07651 0.00344 0.00464 0.00527 0.00756 Eigenvalues --- 0.01004 0.01045 0.01705 0.02251 0.02264 Eigenvalues --- 0.02618 0.02954 0.03200 0.03359 0.04175 Eigenvalues --- 0.04511 0.04882 0.05219 0.06379 0.07051 Eigenvalues --- 0.07260 0.07494 0.07787 0.08243 0.08428 Eigenvalues --- 0.08655 0.09657 0.10291 0.11092 0.11749 Eigenvalues --- 0.11885 0.13588 0.14066 0.14991 0.15247 Eigenvalues --- 0.15513 0.16353 0.20170 0.20624 0.23410 Eigenvalues --- 0.24834 0.25769 0.25868 0.27403 0.28459 Eigenvalues --- 0.29171 0.29737 0.30333 0.35510 0.35510 Eigenvalues --- 0.35782 0.35783 0.35802 0.35811 0.36023 Eigenvalues --- 0.36050 0.37095 0.37107 0.37650 0.58000 Eigenvalues --- 0.65412 1.10359 1.146371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.51898 0.48970 0.30972 -0.18030 -0.16525 D49 D29 D2 D63 D48 1 0.14870 0.12883 -0.12774 -0.12577 0.12078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00004 -0.00070 0.01146 -0.07651 2 R2 0.07124 0.02577 -0.00244 0.00344 3 R3 -0.00001 0.00677 0.00317 0.00464 4 R4 -0.00523 -0.18030 -0.00273 0.00527 5 R5 0.00039 -0.00309 -0.01370 0.00756 6 R6 -0.25827 0.51898 -0.00019 0.01004 7 R7 -0.00061 -0.00002 0.00021 0.01045 8 R8 0.00037 -0.00279 -0.00091 0.01705 9 R9 -0.24972 0.48970 0.00261 0.02251 10 R10 0.07058 0.02268 0.00077 0.02264 11 R11 -0.00002 0.00669 0.00012 0.02618 12 R12 0.00589 -0.11486 -0.00060 0.02954 13 R13 0.00013 -0.00473 0.00025 0.03200 14 R14 0.00080 0.00341 -0.00002 0.03359 15 R15 0.00587 -0.11704 -0.00358 0.04175 16 R16 0.00013 -0.00373 -0.00051 0.04511 17 R17 0.00188 0.00139 -0.00009 0.04882 18 R18 -0.26713 0.30972 -0.00062 0.05219 19 R19 -0.00003 0.00559 0.00126 0.06379 20 R20 -0.00003 0.00534 0.00020 0.07051 21 R21 0.00004 0.00254 0.00153 0.07260 22 R22 -0.00008 0.00335 0.00002 0.07494 23 R23 -0.30156 0.05103 0.00016 0.07787 24 R24 -0.00008 0.00329 0.00105 0.08243 25 R25 0.00005 0.00251 0.00003 0.08428 26 A1 -0.05386 -0.00961 -0.00227 0.08655 27 A2 -0.00894 0.00659 -0.00022 0.09657 28 A3 0.05122 0.00041 -0.00341 0.10291 29 A4 0.05194 0.03087 -0.00056 0.11092 30 A5 -0.15954 -0.00830 -0.00015 0.11749 31 A6 0.04149 -0.04518 0.00049 0.11885 32 A7 0.07106 0.02213 0.00139 0.13588 33 A8 0.02026 0.00782 0.00019 0.14066 34 A9 0.01156 -0.07356 -0.00021 0.14991 35 A10 0.05198 0.03183 0.00066 0.15247 36 A11 0.07118 0.02495 -0.00129 0.15513 37 A12 0.02844 0.01264 0.00946 0.16353 38 A13 -0.16110 -0.01056 -0.00033 0.20170 39 A14 0.03711 -0.05009 0.01343 0.20624 40 A15 0.00504 -0.07385 -0.00712 0.23410 41 A16 -0.05459 -0.00971 0.00007 0.24834 42 A17 -0.00830 0.00517 0.00026 0.25769 43 A18 0.05152 0.00208 0.00008 0.25868 44 A19 0.10243 -0.03403 -0.00271 0.27403 45 A20 -0.00674 -0.03902 -0.00075 0.28459 46 A21 0.03681 -0.03896 -0.00004 0.29171 47 A22 0.01606 -0.06996 0.00255 0.29737 48 A23 0.07146 0.00738 -0.00196 0.30333 49 A24 -0.16176 0.01912 -0.00003 0.35510 50 A25 0.07542 0.01957 -0.00008 0.35510 51 A26 -0.00442 -0.04289 0.00002 0.35782 52 A27 0.02717 -0.02880 -0.00009 0.35783 53 A28 0.02258 -0.07978 0.00004 0.35802 54 A29 0.07270 0.00457 -0.00029 0.35811 55 A30 -0.16266 0.02160 -0.00004 0.36023 56 A31 0.07639 0.01550 -0.00081 0.36050 57 A32 0.06842 0.00371 0.00052 0.37095 58 A33 -0.01338 0.00466 0.00007 0.37107 59 A34 -0.05851 -0.01962 -0.00176 0.37650 60 A35 0.06827 0.00276 0.00022 0.58000 61 A36 -0.01449 0.00797 -0.00415 0.65412 62 A37 -0.05782 -0.01803 0.00012 1.10359 63 A38 -0.00282 0.00636 -0.00140 1.14637 64 A39 0.00001 -0.01660 0.000001000.00000 65 A40 0.06441 0.03151 0.000001000.00000 66 A41 -0.00128 -0.01320 0.000001000.00000 67 A42 -0.04764 -0.00340 0.000001000.00000 68 A43 -0.01455 -0.00840 0.000001000.00000 69 A44 0.06530 0.02689 0.000001000.00000 70 A45 -0.00367 -0.01507 0.000001000.00000 71 A46 -0.00003 0.00717 0.000001000.00000 72 A47 -0.01437 -0.00475 0.000001000.00000 73 A48 -0.04872 -0.00329 0.000001000.00000 74 A49 -0.00101 -0.01416 0.000001000.00000 75 D1 -0.15849 -0.01059 0.000001000.00000 76 D2 -0.09063 -0.12774 0.000001000.00000 77 D3 -0.10208 -0.01127 0.000001000.00000 78 D4 -0.02981 0.01919 0.000001000.00000 79 D5 0.03805 -0.09796 0.000001000.00000 80 D6 0.02660 0.01851 0.000001000.00000 81 D7 0.25068 0.03067 0.000001000.00000 82 D8 0.13373 0.00498 0.000001000.00000 83 D9 -0.00014 -0.00096 0.000001000.00000 84 D10 0.13622 -0.11468 0.000001000.00000 85 D11 0.07742 -0.03858 0.000001000.00000 86 D12 -0.13528 0.11475 0.000001000.00000 87 D13 0.00108 0.00104 0.000001000.00000 88 D14 -0.05772 0.07714 0.000001000.00000 89 D15 -0.07767 0.03390 0.000001000.00000 90 D16 0.05869 -0.07981 0.000001000.00000 91 D17 -0.00010 -0.00371 0.000001000.00000 92 D18 -0.16080 -0.00277 0.000001000.00000 93 D19 -0.08247 -0.01147 0.000001000.00000 94 D20 0.00077 -0.01045 0.000001000.00000 95 D21 -0.08093 0.01521 0.000001000.00000 96 D22 -0.00260 0.00652 0.000001000.00000 97 D23 0.08064 0.00754 0.000001000.00000 98 D24 -0.00047 0.01652 0.000001000.00000 99 D25 0.07786 0.00783 0.000001000.00000 100 D26 0.16110 0.00885 0.000001000.00000 101 D27 0.15785 0.01187 0.000001000.00000 102 D28 0.02850 -0.01670 0.000001000.00000 103 D29 0.09159 0.12883 0.000001000.00000 104 D30 -0.03775 0.10025 0.000001000.00000 105 D31 0.09496 0.00930 0.000001000.00000 106 D32 -0.03439 -0.01928 0.000001000.00000 107 D33 0.08054 -0.00734 0.000001000.00000 108 D34 0.00187 -0.00029 0.000001000.00000 109 D35 -0.08188 -0.00412 0.000001000.00000 110 D36 0.16200 0.01034 0.000001000.00000 111 D37 0.08333 0.01739 0.000001000.00000 112 D38 -0.00042 0.01356 0.000001000.00000 113 D39 -0.00059 -0.01007 0.000001000.00000 114 D40 -0.07925 -0.00302 0.000001000.00000 115 D41 -0.16300 -0.00685 0.000001000.00000 116 D42 -0.25026 -0.03082 0.000001000.00000 117 D43 -0.13217 -0.00582 0.000001000.00000 118 D44 -0.05596 0.01906 0.000001000.00000 119 D45 -0.03127 0.04697 0.000001000.00000 120 D46 -0.00175 -0.04830 0.000001000.00000 121 D47 0.02294 -0.02039 0.000001000.00000 122 D48 -0.04141 0.12078 0.000001000.00000 123 D49 -0.01672 0.14870 0.000001000.00000 124 D50 0.03842 0.01359 0.000001000.00000 125 D51 0.03542 -0.00839 0.000001000.00000 126 D52 0.05425 -0.01146 0.000001000.00000 127 D53 0.01545 -0.07068 0.000001000.00000 128 D54 0.01246 -0.09267 0.000001000.00000 129 D55 0.03129 -0.09573 0.000001000.00000 130 D56 -0.02318 0.09321 0.000001000.00000 131 D57 -0.02617 0.07122 0.000001000.00000 132 D58 -0.00735 0.06816 0.000001000.00000 133 D59 0.04498 -0.00872 0.000001000.00000 134 D60 0.02199 -0.04820 0.000001000.00000 135 D61 0.00116 0.04927 0.000001000.00000 136 D62 -0.02183 0.00980 0.000001000.00000 137 D63 0.04460 -0.12577 0.000001000.00000 138 D64 0.02161 -0.16525 0.000001000.00000 139 D65 -0.04440 0.02376 0.000001000.00000 140 D66 -0.02598 0.02392 0.000001000.00000 141 D67 -0.02931 0.00218 0.000001000.00000 142 D68 -0.03572 0.12057 0.000001000.00000 143 D69 -0.01731 0.12073 0.000001000.00000 144 D70 -0.02064 0.09899 0.000001000.00000 145 D71 0.00666 -0.04977 0.000001000.00000 146 D72 0.02507 -0.04962 0.000001000.00000 147 D73 0.02174 -0.07136 0.000001000.00000 148 D74 0.00302 -0.00308 0.000001000.00000 149 D75 -0.01353 -0.02584 0.000001000.00000 150 D76 0.01710 0.03128 0.000001000.00000 151 D77 0.00055 0.00853 0.000001000.00000 152 D78 -0.00240 -0.01807 0.000001000.00000 153 D79 -0.02740 -0.01233 0.000001000.00000 154 D80 0.00921 0.00935 0.000001000.00000 155 D81 -0.01060 -0.04830 0.000001000.00000 156 D82 -0.03560 -0.04256 0.000001000.00000 157 D83 0.00101 -0.02088 0.000001000.00000 158 D84 0.02589 -0.02555 0.000001000.00000 159 D85 0.00089 -0.01981 0.000001000.00000 160 D86 0.03750 0.00186 0.000001000.00000 RFO step: Lambda0=1.679576684D-03 Lambda=-1.28928497D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04699735 RMS(Int)= 0.00493074 Iteration 2 RMS(Cart)= 0.00613361 RMS(Int)= 0.00111295 Iteration 3 RMS(Cart)= 0.00006240 RMS(Int)= 0.00111126 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00111126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81665 -0.00115 0.00000 -0.01086 -0.01088 2.80576 R2 2.65538 -0.00266 0.00000 -0.02754 -0.02744 2.62794 R3 2.24819 0.00000 0.00000 0.00369 0.00369 2.25188 R4 2.57049 -0.00533 0.00000 0.02672 0.02679 2.59728 R5 2.01097 -0.00001 0.00000 -0.00013 -0.00013 2.01084 R6 4.35151 0.00645 0.00000 -0.15424 -0.15426 4.19724 R7 2.81952 -0.00116 0.00000 -0.01220 -0.01225 2.80727 R8 2.01223 0.00004 0.00000 -0.00012 -0.00012 2.01212 R9 4.30019 0.00726 0.00000 -0.11677 -0.11662 4.18357 R10 2.64979 -0.00232 0.00000 -0.02431 -0.02421 2.62557 R11 2.24890 -0.00017 0.00000 0.00349 0.00349 2.25239 R12 2.55948 0.00283 0.00000 0.05871 0.05836 2.61783 R13 2.02906 -0.00033 0.00000 0.00142 0.00142 2.03048 R14 2.86872 -0.00065 0.00000 -0.00249 -0.00237 2.86635 R15 2.55741 0.00378 0.00000 0.06544 0.06505 2.62247 R16 2.02924 -0.00028 0.00000 0.00150 0.00150 2.03074 R17 2.86878 -0.00073 0.00000 -0.00173 -0.00141 2.86737 R18 2.63630 0.01355 0.00000 0.01437 0.01361 2.64990 R19 2.02656 0.00063 0.00000 0.00041 0.00041 2.02698 R20 2.02658 0.00053 0.00000 0.00047 0.00047 2.02705 R21 2.04471 -0.00004 0.00000 0.00013 0.00013 2.04484 R22 2.05097 -0.00014 0.00000 -0.00122 -0.00122 2.04976 R23 2.93840 0.00710 0.00000 0.05267 0.05323 2.99163 R24 2.05094 -0.00020 0.00000 -0.00141 -0.00141 2.04953 R25 2.04420 0.00001 0.00000 0.00043 0.00043 2.04462 A1 1.83770 0.00200 0.00000 0.02448 0.01861 1.85631 A2 2.30351 -0.00088 0.00000 -0.02279 -0.02074 2.28277 A3 2.13742 -0.00098 0.00000 0.00384 0.00600 2.14342 A4 1.88842 -0.00023 0.00000 -0.00222 -0.00451 1.88391 A5 2.12184 0.00027 0.00000 -0.02905 -0.02760 2.09424 A6 1.74414 -0.00139 0.00000 -0.00735 -0.00636 1.73777 A7 2.20099 -0.00008 0.00000 0.02612 0.02687 2.22787 A8 1.86642 0.00142 0.00000 0.01230 0.01236 1.87879 A9 1.47882 0.00003 0.00000 0.00477 0.00378 1.48260 A10 1.88771 -0.00004 0.00000 -0.00208 -0.00428 1.88343 A11 2.19845 -0.00019 0.00000 0.02576 0.02646 2.22491 A12 1.88808 0.00120 0.00000 0.00906 0.00918 1.89726 A13 2.11915 0.00024 0.00000 -0.02709 -0.02567 2.09348 A14 1.72846 -0.00166 0.00000 -0.01502 -0.01417 1.71429 A15 1.48563 0.00033 0.00000 0.00966 0.00872 1.49435 A16 1.83955 0.00178 0.00000 0.02331 0.01745 1.85700 A17 2.29913 -0.00070 0.00000 -0.02037 -0.01824 2.28089 A18 2.14018 -0.00096 0.00000 0.00216 0.00440 2.14458 A19 1.90885 -0.00176 0.00000 0.03279 0.02542 1.93427 A20 1.67420 0.00018 0.00000 0.00552 0.00607 1.68027 A21 1.67951 0.00127 0.00000 0.01872 0.01878 1.69829 A22 1.63172 -0.00080 0.00000 0.01366 0.01318 1.64491 A23 2.08806 -0.00078 0.00000 -0.00016 -0.00081 2.08725 A24 2.09599 0.00077 0.00000 -0.00464 -0.00495 2.09105 A25 2.05631 -0.00019 0.00000 -0.00698 -0.00686 2.04944 A26 1.66427 0.00017 0.00000 0.01014 0.01053 1.67480 A27 1.68817 0.00127 0.00000 0.01164 0.01182 1.69999 A28 1.59993 -0.00057 0.00000 0.01763 0.01715 1.61708 A29 2.08367 -0.00065 0.00000 0.00148 0.00081 2.08449 A30 2.11361 0.00068 0.00000 -0.00364 -0.00390 2.10971 A31 2.05287 -0.00026 0.00000 -0.00868 -0.00865 2.04422 A32 2.09353 -0.00167 0.00000 -0.01001 -0.00996 2.08357 A33 2.07500 0.00089 0.00000 0.00084 0.00067 2.07567 A34 2.06072 0.00128 0.00000 0.01692 0.01677 2.07749 A35 2.08910 -0.00159 0.00000 -0.00920 -0.00909 2.08001 A36 2.08184 0.00074 0.00000 -0.00094 -0.00109 2.08074 A37 2.06412 0.00121 0.00000 0.01637 0.01622 2.08034 A38 1.93887 -0.00051 0.00000 -0.00565 -0.00547 1.93341 A39 1.86158 -0.00085 0.00000 -0.00288 -0.00271 1.85886 A40 1.97328 0.00072 0.00000 -0.00345 -0.00407 1.96922 A41 1.86602 -0.00031 0.00000 -0.00648 -0.00662 1.85940 A42 1.93677 -0.00041 0.00000 0.00147 0.00169 1.93847 A43 1.88154 0.00136 0.00000 0.01743 0.01753 1.89907 A44 1.96999 0.00045 0.00000 -0.00354 -0.00395 1.96604 A45 1.87533 -0.00084 0.00000 -0.00283 -0.00274 1.87259 A46 1.93129 -0.00039 0.00000 -0.00564 -0.00552 1.92577 A47 1.88268 0.00142 0.00000 0.01767 0.01777 1.90045 A48 1.93701 -0.00026 0.00000 0.00168 0.00178 1.93879 A49 1.86257 -0.00039 0.00000 -0.00702 -0.00713 1.85544 D1 0.20582 -0.00262 0.00000 -0.12026 -0.11955 0.08627 D2 -2.55978 -0.00250 0.00000 -0.11446 -0.11409 -2.67387 D3 2.15445 -0.00172 0.00000 -0.11055 -0.11007 2.04438 D4 -2.83224 -0.00414 0.00000 -0.18390 -0.18307 -3.01530 D5 0.68535 -0.00402 0.00000 -0.17810 -0.17761 0.50774 D6 -0.88360 -0.00324 0.00000 -0.17418 -0.17359 -1.05720 D7 -0.33022 0.00476 0.00000 0.19548 0.19628 -0.13394 D8 2.72018 0.00608 0.00000 0.24938 0.25142 2.97160 D9 -0.01146 0.00014 0.00000 0.00143 0.00136 -0.01009 D10 -2.73959 0.00003 0.00000 0.01793 0.01799 -2.72160 D11 1.84482 -0.00124 0.00000 -0.01263 -0.01269 1.83213 D12 2.73252 0.00010 0.00000 -0.02024 -0.02041 2.71211 D13 0.00439 -0.00001 0.00000 -0.00374 -0.00379 0.00060 D14 -1.69439 -0.00128 0.00000 -0.03430 -0.03447 -1.72886 D15 -1.87639 0.00119 0.00000 0.00533 0.00512 -1.87127 D16 1.67867 0.00108 0.00000 0.02182 0.02174 1.70041 D17 -0.02011 -0.00019 0.00000 -0.00874 -0.00894 -0.02904 D18 -0.96719 0.00167 0.00000 0.01163 0.01333 -0.95386 D19 1.13566 0.00127 0.00000 0.01717 0.01853 1.15419 D20 -3.08691 0.00104 0.00000 0.01213 0.01379 -3.07312 D21 0.99856 0.00132 0.00000 0.01015 0.00970 1.00826 D22 3.10141 0.00091 0.00000 0.01568 0.01489 3.11631 D23 -1.12116 0.00069 0.00000 0.01064 0.01015 -1.11101 D24 -3.08209 0.00140 0.00000 0.04041 0.04076 -3.04132 D25 -0.97924 0.00099 0.00000 0.04594 0.04596 -0.93328 D26 1.08138 0.00077 0.00000 0.04090 0.04122 1.12260 D27 -0.18749 0.00246 0.00000 0.11858 0.11780 -0.06969 D28 2.85351 0.00393 0.00000 0.17841 0.17771 3.03122 D29 2.56314 0.00245 0.00000 0.11761 0.11694 2.68008 D30 -0.67905 0.00391 0.00000 0.17744 0.17685 -0.50219 D31 -2.15306 0.00186 0.00000 0.11562 0.11494 -2.03812 D32 0.88794 0.00332 0.00000 0.17544 0.17486 1.06280 D33 -0.96496 -0.00124 0.00000 0.00324 0.00368 -0.96128 D34 -3.07261 -0.00072 0.00000 -0.00112 -0.00039 -3.07300 D35 1.14259 -0.00056 0.00000 0.00140 0.00168 1.14427 D36 1.00032 -0.00161 0.00000 -0.00259 -0.00425 0.99608 D37 -1.10733 -0.00109 0.00000 -0.00694 -0.00831 -1.11564 D38 3.10787 -0.00093 0.00000 -0.00442 -0.00624 3.10163 D39 3.11351 -0.00132 0.00000 -0.02866 -0.02902 3.08449 D40 1.00586 -0.00079 0.00000 -0.03302 -0.03308 0.97277 D41 -1.06214 -0.00064 0.00000 -0.03049 -0.03102 -1.09315 D42 0.32361 -0.00471 0.00000 -0.19486 -0.19567 0.12794 D43 -2.72888 -0.00600 0.00000 -0.24606 -0.24804 -2.97692 D44 1.15824 -0.00113 0.00000 -0.01796 -0.01831 1.13993 D45 -1.64951 -0.00259 0.00000 -0.04201 -0.04223 -1.69174 D46 2.91465 0.00030 0.00000 0.00720 0.00716 2.92181 D47 0.10689 -0.00115 0.00000 -0.01684 -0.01676 0.09013 D48 -0.54381 -0.00044 0.00000 -0.03640 -0.03641 -0.58023 D49 2.93161 -0.00189 0.00000 -0.06045 -0.06033 2.87128 D50 1.02061 0.00080 0.00000 0.02448 0.02424 1.04485 D51 3.04803 -0.00033 0.00000 0.01215 0.01201 3.06004 D52 -1.17020 0.00119 0.00000 0.02971 0.02944 -1.14076 D53 2.74690 0.00065 0.00000 0.03835 0.03835 2.78525 D54 -1.50886 -0.00048 0.00000 0.02602 0.02612 -1.48275 D55 0.55609 0.00104 0.00000 0.04358 0.04355 0.59964 D56 -0.70590 -0.00019 0.00000 -0.00327 -0.00323 -0.70913 D57 1.32152 -0.00132 0.00000 -0.01561 -0.01546 1.30605 D58 -2.89672 0.00020 0.00000 0.00196 0.00197 -2.89474 D59 -1.14681 0.00109 0.00000 0.01165 0.01207 -1.13474 D60 1.64137 0.00292 0.00000 0.03959 0.03985 1.68123 D61 -2.90651 -0.00036 0.00000 -0.00820 -0.00817 -2.91469 D62 -0.11833 0.00147 0.00000 0.01974 0.01961 -0.09872 D63 0.51484 0.00062 0.00000 0.03809 0.03810 0.55294 D64 -2.98017 0.00246 0.00000 0.06603 0.06589 -2.91428 D65 1.26151 -0.00131 0.00000 -0.00757 -0.00745 1.25406 D66 -2.94830 0.00016 0.00000 0.01031 0.01038 -2.93792 D67 -0.92110 -0.00100 0.00000 -0.00272 -0.00258 -0.92368 D68 -0.43626 -0.00123 0.00000 -0.02986 -0.02982 -0.46608 D69 1.63711 0.00023 0.00000 -0.01197 -0.01199 1.62512 D70 -2.61887 -0.00093 0.00000 -0.02501 -0.02495 -2.64382 D71 2.98033 -0.00020 0.00000 0.01409 0.01398 2.99430 D72 -1.22948 0.00126 0.00000 0.03197 0.03181 -1.19768 D73 0.79771 0.00010 0.00000 0.01894 0.01885 0.81656 D74 -0.00779 -0.00008 0.00000 -0.00479 -0.00481 -0.01260 D75 2.80333 0.00127 0.00000 0.01579 0.01582 2.81915 D76 -2.79881 -0.00183 0.00000 -0.02936 -0.02941 -2.82823 D77 0.01230 -0.00048 0.00000 -0.00877 -0.00878 0.00352 D78 -0.07676 0.00009 0.00000 -0.00969 -0.00967 -0.08643 D79 -2.14586 -0.00007 0.00000 -0.01565 -0.01560 -2.16145 D80 2.10274 -0.00029 0.00000 -0.01855 -0.01858 2.08416 D81 -2.26871 0.00054 0.00000 -0.00064 -0.00059 -2.26930 D82 1.94539 0.00039 0.00000 -0.00660 -0.00652 1.93887 D83 -0.08920 0.00017 0.00000 -0.00950 -0.00950 -0.09870 D84 1.97653 0.00033 0.00000 -0.00395 -0.00401 1.97252 D85 -0.09256 0.00018 0.00000 -0.00991 -0.00994 -0.10250 D86 -2.12715 -0.00004 0.00000 -0.01282 -0.01292 -2.14007 Item Value Threshold Converged? Maximum Force 0.013548 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.314969 0.001800 NO RMS Displacement 0.047438 0.001200 NO Predicted change in Energy=-9.080138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391190 1.151691 0.065603 2 6 0 0.260903 0.719895 -0.794904 3 6 0 0.242906 -0.654302 -0.812171 4 6 0 1.370581 -1.136576 0.026042 5 8 0 2.068302 -0.006087 0.432973 6 1 0 -0.135419 1.384318 -1.525493 7 1 0 -0.171142 -1.287436 -1.561459 8 8 0 1.706819 2.234160 0.451152 9 8 0 1.668184 -2.238724 0.368622 10 6 0 -1.423666 -1.358598 0.463621 11 6 0 -1.440033 1.399805 0.461187 12 6 0 -1.051749 0.722375 1.608433 13 6 0 -1.036048 -0.679806 1.607318 14 1 0 -1.225462 -2.411207 0.378519 15 1 0 -1.256013 2.455709 0.383636 16 1 0 -0.492863 1.248608 2.357607 17 1 0 -0.468985 -1.197309 2.356483 18 6 0 -2.502593 -0.776423 -0.429516 19 1 0 -2.448745 -1.201177 -1.423293 20 1 0 -3.452369 -1.090827 -0.010450 21 6 0 -2.467376 0.805350 -0.484078 22 1 0 -3.437784 1.188560 -0.187866 23 1 0 -2.297268 1.156313 -1.493307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484745 0.000000 3 C 2.313148 1.374423 0.000000 4 C 2.288702 2.313400 1.485543 0.000000 5 O 1.390645 2.302483 2.302746 1.389393 0.000000 6 H 2.217259 1.064091 2.192699 3.321175 3.259633 7 H 3.322281 2.191722 1.064766 2.218068 3.261093 8 O 1.191641 2.436458 3.475951 3.414035 2.269297 9 O 3.415181 3.476731 2.436408 1.191914 2.269120 10 C 3.792543 2.956651 2.213852 2.837003 3.744872 11 C 2.869472 2.221086 2.945009 3.810790 3.779649 12 C 2.921059 2.738447 3.070944 3.439090 3.412782 13 C 3.409215 3.067884 2.736841 2.915636 3.386735 14 H 4.431594 3.659235 2.580807 2.913480 4.078781 15 H 2.968045 2.589023 3.653612 4.464457 4.136901 16 H 2.968557 3.284208 3.769604 3.820696 3.440646 17 H 3.771762 3.760272 3.292722 2.969621 3.399519 18 C 4.373136 3.163761 2.774727 3.916468 4.714912 19 H 4.743195 3.380471 2.813811 4.085584 5.027692 20 H 5.338046 4.205053 3.806359 4.823305 5.643678 21 C 3.912880 2.747257 3.095781 4.331421 4.698063 22 H 4.835762 3.777357 4.163337 5.345314 5.668299 23 H 4.004366 2.687465 3.192923 4.584635 4.911205 6 7 8 9 10 6 H 0.000000 7 H 2.672236 0.000000 8 O 2.832525 4.469785 0.000000 9 O 4.468455 2.830774 4.473812 0.000000 10 C 3.624878 2.382189 4.765291 3.216082 0.000000 11 C 2.376795 3.594780 3.255599 4.786279 2.758452 12 C 3.331565 3.855259 3.351789 4.207526 2.404031 13 C 3.858270 3.340422 4.165481 3.358193 1.385298 14 H 4.384001 2.477491 5.493904 2.898799 1.074483 15 H 2.459346 4.355626 2.971871 5.530719 3.818827 16 H 3.901877 4.679113 3.073188 4.559350 3.354266 17 H 4.673950 3.930280 4.487693 3.098972 2.126114 18 C 3.387253 2.641608 5.249604 4.491184 1.516807 19 H 3.470837 2.283420 5.708222 4.608315 2.153140 20 H 4.407251 3.634657 6.155147 5.261314 2.100495 21 C 2.618735 3.288342 4.509996 5.205414 2.582660 22 H 3.568359 4.322992 5.288531 6.174695 3.311966 23 H 2.174078 3.239902 4.579890 5.542370 3.304167 11 12 13 14 15 11 C 0.000000 12 C 1.387750 0.000000 13 C 2.408651 1.402269 0.000000 14 H 3.817942 3.370786 2.131566 0.000000 15 H 1.074622 2.132205 3.373016 4.867014 0.000000 16 H 2.125182 1.072630 2.139337 4.224658 2.436401 17 H 3.358584 2.141117 1.072669 2.440932 4.225646 18 C 2.580378 2.916262 2.511729 2.226321 3.558350 19 H 3.366581 3.852663 3.384102 2.491409 4.249755 20 H 3.236539 3.416352 2.936787 2.617979 4.190131 21 C 1.517345 2.527744 2.937401 3.554245 2.223514 22 H 2.111138 3.022777 3.532961 4.263036 2.586968 23 H 2.148065 3.370521 3.817837 4.168896 2.509095 16 17 18 19 20 16 H 0.000000 17 H 2.446034 0.000000 18 C 3.988461 3.474838 0.000000 19 H 4.911428 4.266869 1.082085 0.000000 20 H 4.454136 3.809763 1.084684 1.736537 0.000000 21 C 3.488603 4.009115 1.583105 2.215540 2.188612 22 H 3.893019 4.580377 2.189551 2.866238 2.286327 23 H 4.253696 4.868577 2.215689 2.363388 2.929635 21 22 23 21 C 0.000000 22 H 1.084566 0.000000 23 H 1.081968 1.733780 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.506475 1.136168 -0.232022 2 6 0 0.335002 0.693562 -1.029656 3 6 0 0.317338 -0.680747 -1.029160 4 6 0 1.485869 -1.152417 -0.242457 5 8 0 2.202074 -0.016848 0.115239 6 1 0 -0.097870 1.348867 -1.747631 7 1 0 -0.133065 -1.323137 -1.749020 8 8 0 1.840037 2.223366 0.123989 9 8 0 1.801147 -2.250203 0.098317 10 6 0 -1.282854 -1.369719 0.336799 11 6 0 -1.301675 1.388441 0.301379 12 6 0 -0.856016 0.725248 1.436021 13 6 0 -0.839194 -0.676837 1.451308 14 1 0 -1.088248 -2.423247 0.254813 15 1 0 -1.122659 2.443357 0.201800 16 1 0 -0.260871 1.260778 2.149845 17 1 0 -0.234991 -1.184963 2.177508 18 6 0 -2.405526 -0.798818 -0.508414 19 1 0 -2.401002 -1.235734 -1.498359 20 1 0 -3.332924 -1.108279 -0.038620 21 6 0 -2.374427 0.782173 -0.584048 22 1 0 -3.329161 1.168760 -0.244465 23 1 0 -2.255221 1.120754 -1.604738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424153 0.8762257 0.6576254 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.5479537373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000219 -0.005406 0.002148 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603516626 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0022 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 -0.003318741 0.001440662 -0.002553445 2 6 -0.001253540 -0.003874837 -0.001774357 3 6 -0.000226475 0.003444384 -0.003018228 4 6 -0.003733146 -0.001885381 -0.002787460 5 8 -0.001703982 0.000058067 0.012137069 6 1 0.001543554 -0.000619792 -0.001729918 7 1 0.001258988 0.000739706 -0.001652228 8 8 0.003704478 -0.000328688 -0.002738186 9 8 0.003708486 0.000482469 -0.002700726 10 6 0.007688711 0.013183575 0.008863394 11 6 0.009658067 -0.014136055 0.009685356 12 6 -0.002422449 0.000906831 -0.012725629 13 6 -0.002135418 0.000164701 -0.010921887 14 1 -0.000968164 0.000640344 0.001206154 15 1 -0.001100442 -0.000628122 0.001260328 16 1 -0.003307162 0.000424012 0.002059030 17 1 -0.002488919 -0.000097304 0.001658432 18 6 -0.001182150 0.006358477 0.002342313 19 1 0.000672508 0.001169347 -0.000204785 20 1 -0.000992535 0.001629455 -0.000034441 21 6 -0.002226139 -0.006333897 0.003011503 22 1 -0.000927947 -0.001796046 0.000696343 23 1 -0.000247584 -0.000941912 -0.000078636 ------------------------------------------------------------------- Cartesian Forces: Max 0.014136055 RMS 0.004540910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014399179 RMS 0.002368960 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 --- -0.07759 0.00238 0.00394 0.00489 0.00554 Eigenvalues --- 0.01001 0.01035 0.01723 0.02246 0.02268 Eigenvalues --- 0.02632 0.03002 0.03198 0.03384 0.04160 Eigenvalues --- 0.04586 0.04864 0.05231 0.06214 0.06990 Eigenvalues --- 0.07186 0.07431 0.07802 0.08298 0.08390 Eigenvalues --- 0.08680 0.09697 0.10228 0.11015 0.11848 Eigenvalues --- 0.11872 0.13617 0.14111 0.14923 0.15325 Eigenvalues --- 0.15549 0.16527 0.20069 0.21078 0.23433 Eigenvalues --- 0.24975 0.25860 0.25948 0.27460 0.28421 Eigenvalues --- 0.29344 0.30115 0.30475 0.35510 0.35510 Eigenvalues --- 0.35782 0.35783 0.35802 0.35811 0.36023 Eigenvalues --- 0.36050 0.37102 0.37107 0.37791 0.58497 Eigenvalues --- 0.65440 1.10359 1.146251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.51667 0.48704 0.31764 -0.17578 -0.17105 D49 D63 D69 D48 D68 1 0.15338 -0.12907 0.12452 0.12310 0.12269 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00253 -0.00039 -0.00204 -0.07759 2 R2 0.06754 0.02560 0.00995 0.00238 3 R3 -0.00028 0.00682 0.00492 0.00394 4 R4 0.01120 -0.17578 -0.00342 0.00489 5 R5 0.00213 -0.00317 0.00181 0.00554 6 R6 -0.30284 0.51667 -0.00004 0.01001 7 R7 0.00179 0.00054 0.00013 0.01035 8 R8 0.00205 -0.00288 -0.00038 0.01723 9 R9 -0.29492 0.48704 0.00102 0.02246 10 R10 0.06718 0.02239 0.00029 0.02268 11 R11 -0.00031 0.00676 -0.00005 0.02632 12 R12 0.01525 -0.10563 0.00075 0.03002 13 R13 0.00064 -0.00410 0.00009 0.03198 14 R14 0.00460 0.00472 0.00001 0.03384 15 R15 0.01494 -0.10632 -0.00100 0.04160 16 R16 0.00062 -0.00310 -0.00059 0.04586 17 R17 0.00635 0.00217 -0.00003 0.04864 18 R18 -0.25992 0.31764 0.00057 0.05231 19 R19 -0.00020 0.00559 0.00302 0.06214 20 R20 -0.00020 0.00535 -0.00018 0.06990 21 R21 0.00024 0.00265 0.00154 0.07186 22 R22 -0.00037 0.00307 0.00017 0.07431 23 R23 -0.27920 0.06669 -0.00010 0.07802 24 R24 -0.00036 0.00301 0.00279 0.08298 25 R25 0.00025 0.00263 0.00109 0.08390 26 A1 -0.05907 -0.01015 -0.00362 0.08680 27 A2 -0.00056 0.00653 0.00048 0.09697 28 A3 0.05554 0.00258 -0.00316 0.10228 29 A4 0.03920 0.02958 -0.00325 0.11015 30 A5 -0.14583 -0.00817 0.00099 0.11848 31 A6 0.05077 -0.04167 -0.00717 0.11872 32 A7 0.05767 0.02391 0.01010 0.13617 33 A8 0.02161 0.00940 0.00119 0.14111 34 A9 0.02825 -0.07665 0.00149 0.14923 35 A10 0.03992 0.03022 0.00073 0.15325 36 A11 0.05729 0.02640 0.00069 0.15549 37 A12 0.02839 0.01474 -0.00550 0.16527 38 A13 -0.14723 -0.01061 -0.00018 0.20069 39 A14 0.04781 -0.04598 -0.00933 0.21078 40 A15 0.02152 -0.07746 -0.00221 0.23433 41 A16 -0.05997 -0.01014 0.00003 0.24975 42 A17 -0.00002 0.00488 0.00165 0.25860 43 A18 0.05582 0.00424 0.00472 0.25948 44 A19 0.07571 -0.03725 -0.00486 0.27460 45 A20 0.00541 -0.04228 0.00091 0.28421 46 A21 0.04518 -0.03836 -0.00008 0.29344 47 A22 0.02311 -0.07198 -0.01492 0.30115 48 A23 0.06065 0.00990 0.01065 0.30475 49 A24 -0.15591 0.02223 -0.00026 0.35510 50 A25 0.06840 0.02178 -0.00036 0.35510 51 A26 0.00791 -0.04595 0.00007 0.35782 52 A27 0.03611 -0.02864 0.00042 0.35783 53 A28 0.03164 -0.08228 -0.00001 0.35802 54 A29 0.06242 0.00746 0.00043 0.35811 55 A30 -0.15761 0.02456 -0.00004 0.36023 56 A31 0.06996 0.01806 -0.00105 0.36050 57 A32 0.05881 0.00485 -0.00105 0.37102 58 A33 -0.00886 0.00386 -0.00002 0.37107 59 A34 -0.04872 -0.01996 -0.00525 0.37791 60 A35 0.05875 0.00381 0.00024 0.58497 61 A36 -0.01024 0.00671 0.00026 0.65440 62 A37 -0.04820 -0.01808 0.00007 1.10359 63 A38 -0.00353 0.00487 -0.00035 1.14625 64 A39 0.00190 -0.01833 0.000001000.00000 65 A40 0.05548 0.03332 0.000001000.00000 66 A41 0.00042 -0.01388 0.000001000.00000 67 A42 -0.04404 -0.00276 0.000001000.00000 68 A43 -0.01146 -0.00699 0.000001000.00000 69 A44 0.05758 0.02821 0.000001000.00000 70 A45 -0.00276 -0.01691 0.000001000.00000 71 A46 -0.00072 0.00599 0.000001000.00000 72 A47 -0.01157 -0.00314 0.000001000.00000 73 A48 -0.04552 -0.00264 0.000001000.00000 74 A49 0.00107 -0.01477 0.000001000.00000 75 D1 -0.14500 -0.00692 0.000001000.00000 76 D2 -0.04963 -0.11951 0.000001000.00000 77 D3 -0.08774 -0.00476 0.000001000.00000 78 D4 -0.02795 0.02328 0.000001000.00000 79 D5 0.06742 -0.08931 0.000001000.00000 80 D6 0.02931 0.02544 0.000001000.00000 81 D7 0.23777 0.01765 0.000001000.00000 82 D8 0.13104 -0.00941 0.000001000.00000 83 D9 0.00051 -0.00099 0.000001000.00000 84 D10 0.16400 -0.11326 0.000001000.00000 85 D11 0.08483 -0.03373 0.000001000.00000 86 D12 -0.16286 0.11383 0.000001000.00000 87 D13 0.00063 0.00157 0.000001000.00000 88 D14 -0.07854 0.08110 0.000001000.00000 89 D15 -0.08328 0.02956 0.000001000.00000 90 D16 0.08020 -0.08271 0.000001000.00000 91 D17 0.00103 -0.00318 0.000001000.00000 92 D18 -0.14925 -0.00339 0.000001000.00000 93 D19 -0.07622 -0.01122 0.000001000.00000 94 D20 0.00461 -0.01043 0.000001000.00000 95 D21 -0.07853 0.01472 0.000001000.00000 96 D22 -0.00551 0.00688 0.000001000.00000 97 D23 0.07533 0.00767 0.000001000.00000 98 D24 -0.00511 0.01566 0.000001000.00000 99 D25 0.06791 0.00782 0.000001000.00000 100 D26 0.14875 0.00861 0.000001000.00000 101 D27 0.14331 0.00839 0.000001000.00000 102 D28 0.02591 -0.02063 0.000001000.00000 103 D29 0.04925 0.12040 0.000001000.00000 104 D30 -0.06815 0.09138 0.000001000.00000 105 D31 0.08100 0.00238 0.000001000.00000 106 D32 -0.03640 -0.02663 0.000001000.00000 107 D33 0.07528 -0.00817 0.000001000.00000 108 D34 0.00244 -0.00136 0.000001000.00000 109 D35 -0.07855 -0.00431 0.000001000.00000 110 D36 0.14766 0.00977 0.000001000.00000 111 D37 0.07482 0.01658 0.000001000.00000 112 D38 -0.00617 0.01362 0.000001000.00000 113 D39 0.00126 -0.01018 0.000001000.00000 114 D40 -0.07158 -0.00337 0.000001000.00000 115 D41 -0.15257 -0.00633 0.000001000.00000 116 D42 -0.23706 -0.01781 0.000001000.00000 117 D43 -0.12975 0.00833 0.000001000.00000 118 D44 -0.06196 0.01813 0.000001000.00000 119 D45 -0.05442 0.04841 0.000001000.00000 120 D46 0.00853 -0.05012 0.000001000.00000 121 D47 0.01606 -0.01984 0.000001000.00000 122 D48 -0.06142 0.12310 0.000001000.00000 123 D49 -0.05389 0.15338 0.000001000.00000 124 D50 0.03606 0.01552 0.000001000.00000 125 D51 0.03583 -0.00873 0.000001000.00000 126 D52 0.05496 -0.01001 0.000001000.00000 127 D53 0.02905 -0.07265 0.000001000.00000 128 D54 0.02882 -0.09690 0.000001000.00000 129 D55 0.04794 -0.09818 0.000001000.00000 130 D56 -0.03968 0.09448 0.000001000.00000 131 D57 -0.03990 0.07023 0.000001000.00000 132 D58 -0.02078 0.06894 0.000001000.00000 133 D59 0.05157 -0.00820 0.000001000.00000 134 D60 0.04653 -0.05018 0.000001000.00000 135 D61 -0.00957 0.05115 0.000001000.00000 136 D62 -0.01461 0.00917 0.000001000.00000 137 D63 0.06608 -0.12907 0.000001000.00000 138 D64 0.06104 -0.17105 0.000001000.00000 139 D65 -0.05222 0.02181 0.000001000.00000 140 D66 -0.03394 0.02364 0.000001000.00000 141 D67 -0.03458 -0.00021 0.000001000.00000 142 D68 -0.05930 0.12269 0.000001000.00000 143 D69 -0.04101 0.12452 0.000001000.00000 144 D70 -0.04166 0.10066 0.000001000.00000 145 D71 0.01475 -0.05158 0.000001000.00000 146 D72 0.03304 -0.04975 0.000001000.00000 147 D73 0.03239 -0.07361 0.000001000.00000 148 D74 0.00371 -0.00255 0.000001000.00000 149 D75 0.00296 -0.02839 0.000001000.00000 150 D76 0.00127 0.03501 0.000001000.00000 151 D77 0.00052 0.00917 0.000001000.00000 152 D78 0.00225 -0.01824 0.000001000.00000 153 D79 -0.02236 -0.01255 0.000001000.00000 154 D80 0.00961 0.00886 0.000001000.00000 155 D81 -0.00100 -0.04808 0.000001000.00000 156 D82 -0.02561 -0.04238 0.000001000.00000 157 D83 0.00636 -0.02098 0.000001000.00000 158 D84 0.03089 -0.02535 0.000001000.00000 159 D85 0.00627 -0.01965 0.000001000.00000 160 D86 0.03825 0.00175 0.000001000.00000 RFO step: Lambda0=5.340718232D-05 Lambda=-1.25809995D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04816842 RMS(Int)= 0.00591630 Iteration 2 RMS(Cart)= 0.00615972 RMS(Int)= 0.00134315 Iteration 3 RMS(Cart)= 0.00008841 RMS(Int)= 0.00134102 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80576 0.00024 0.00000 -0.00816 -0.00811 2.79766 R2 2.62794 0.00136 0.00000 -0.00878 -0.00916 2.61878 R3 2.25188 -0.00020 0.00000 0.00132 0.00132 2.25320 R4 2.59728 -0.00624 0.00000 -0.04305 -0.04279 2.55449 R5 2.01084 0.00023 0.00000 -0.00019 -0.00019 2.01065 R6 4.19724 0.00115 0.00000 0.00251 0.00258 4.19983 R7 2.80727 0.00011 0.00000 -0.01005 -0.00985 2.79742 R8 2.01212 0.00023 0.00000 -0.00012 -0.00012 2.01200 R9 4.18357 0.00094 0.00000 0.01957 0.01939 4.20297 R10 2.62557 0.00168 0.00000 -0.00637 -0.00667 2.61890 R11 2.25239 -0.00030 0.00000 0.00116 0.00116 2.25355 R12 2.61783 -0.01245 0.00000 -0.06474 -0.06509 2.55274 R13 2.03048 -0.00090 0.00000 -0.00452 -0.00452 2.02596 R14 2.86635 -0.00166 0.00000 -0.00784 -0.00753 2.85882 R15 2.62247 -0.01440 0.00000 -0.07428 -0.07444 2.54803 R16 2.03074 -0.00090 0.00000 -0.00435 -0.00435 2.02639 R17 2.86737 -0.00136 0.00000 -0.00555 -0.00534 2.86203 R18 2.64990 -0.00703 0.00000 -0.05699 -0.05752 2.59238 R19 2.02698 -0.00008 0.00000 0.00031 0.00031 2.02728 R20 2.02705 -0.00011 0.00000 0.00033 0.00033 2.02738 R21 2.04484 -0.00024 0.00000 -0.00029 -0.00029 2.04455 R22 2.04976 0.00038 0.00000 0.00218 0.00218 2.05194 R23 2.99163 -0.01291 0.00000 -0.12797 -0.12726 2.86438 R24 2.04953 0.00039 0.00000 0.00213 0.00213 2.05166 R25 2.04462 -0.00027 0.00000 -0.00035 -0.00035 2.04428 A1 1.85631 0.00057 0.00000 0.00307 -0.00366 1.85265 A2 2.28277 0.00152 0.00000 0.00066 0.00402 2.28679 A3 2.14342 -0.00211 0.00000 -0.00349 -0.00014 2.14328 A4 1.88391 0.00091 0.00000 0.00914 0.00635 1.89026 A5 2.09424 -0.00019 0.00000 -0.00481 -0.00335 2.09089 A6 1.73777 -0.00164 0.00000 -0.03696 -0.03603 1.70174 A7 2.22787 -0.00091 0.00000 0.00684 0.00754 2.23541 A8 1.87879 -0.00136 0.00000 -0.01118 -0.01093 1.86785 A9 1.48260 0.00301 0.00000 0.01615 0.01588 1.49848 A10 1.88343 0.00094 0.00000 0.01001 0.00667 1.89010 A11 2.22491 -0.00082 0.00000 0.00943 0.01033 2.23524 A12 1.89726 -0.00186 0.00000 -0.01736 -0.01751 1.87975 A13 2.09348 -0.00020 0.00000 -0.00308 -0.00170 2.09179 A14 1.71429 -0.00154 0.00000 -0.04736 -0.04592 1.66837 A15 1.49435 0.00314 0.00000 0.02009 0.01968 1.51403 A16 1.85700 0.00051 0.00000 0.00197 -0.00452 1.85248 A17 2.28089 0.00164 0.00000 0.00285 0.00610 2.28699 A18 2.14458 -0.00217 0.00000 -0.00467 -0.00143 2.14314 A19 1.93427 -0.00248 0.00000 0.01004 -0.00044 1.93383 A20 1.68027 0.00104 0.00000 0.02483 0.02527 1.70554 A21 1.69829 -0.00085 0.00000 -0.00637 -0.00619 1.69210 A22 1.64491 0.00202 0.00000 0.01426 0.01380 1.65870 A23 2.08725 0.00014 0.00000 -0.00643 -0.00681 2.08044 A24 2.09105 -0.00053 0.00000 -0.00890 -0.00935 2.08169 A25 2.04944 -0.00040 0.00000 0.00367 0.00388 2.05333 A26 1.67480 0.00109 0.00000 0.02721 0.02763 1.70243 A27 1.69999 -0.00055 0.00000 0.00016 0.00029 1.70028 A28 1.61708 0.00194 0.00000 0.01490 0.01450 1.63158 A29 2.08449 -0.00020 0.00000 -0.01008 -0.01069 2.07380 A30 2.10971 -0.00018 0.00000 -0.00522 -0.00580 2.10391 A31 2.04422 -0.00042 0.00000 0.00175 0.00190 2.04612 A32 2.08357 0.00056 0.00000 -0.00509 -0.00486 2.07870 A33 2.07567 0.00033 0.00000 0.00938 0.00922 2.08489 A34 2.07749 -0.00037 0.00000 0.00149 0.00120 2.07869 A35 2.08001 0.00021 0.00000 -0.00521 -0.00522 2.07479 A36 2.08074 0.00066 0.00000 0.01307 0.01290 2.09364 A37 2.08034 -0.00044 0.00000 -0.00009 -0.00032 2.08002 A38 1.93341 0.00058 0.00000 0.01312 0.01319 1.94660 A39 1.85886 0.00118 0.00000 0.00830 0.00814 1.86700 A40 1.96922 -0.00075 0.00000 -0.00298 -0.00305 1.96616 A41 1.85940 0.00035 0.00000 0.00886 0.00864 1.86804 A42 1.93847 -0.00013 0.00000 -0.00767 -0.00764 1.93082 A43 1.89907 -0.00115 0.00000 -0.01900 -0.01898 1.88009 A44 1.96604 -0.00089 0.00000 -0.00347 -0.00367 1.96237 A45 1.87259 0.00121 0.00000 0.01069 0.01075 1.88333 A46 1.92577 0.00065 0.00000 0.01194 0.01188 1.93764 A47 1.90045 -0.00110 0.00000 -0.01668 -0.01676 1.88369 A48 1.93879 -0.00009 0.00000 -0.00942 -0.00920 1.92960 A49 1.85544 0.00030 0.00000 0.00783 0.00757 1.86301 D1 0.08627 -0.00180 0.00000 -0.13559 -0.13583 -0.04956 D2 -2.67387 -0.00116 0.00000 -0.16370 -0.16342 -2.83729 D3 2.04438 -0.00370 0.00000 -0.16045 -0.16072 1.88366 D4 -3.01530 -0.00123 0.00000 -0.14237 -0.14260 3.12528 D5 0.50774 -0.00058 0.00000 -0.17048 -0.17020 0.33754 D6 -1.05720 -0.00312 0.00000 -0.16723 -0.16749 -1.22469 D7 -0.13394 0.00317 0.00000 0.22830 0.22795 0.09400 D8 2.97160 0.00275 0.00000 0.23451 0.23416 -3.07743 D9 -0.01009 0.00015 0.00000 -0.00013 -0.00010 -0.01020 D10 -2.72160 0.00031 0.00000 -0.04019 -0.04006 -2.76166 D11 1.83213 -0.00199 0.00000 -0.05716 -0.05665 1.77548 D12 2.71211 -0.00030 0.00000 0.02753 0.02732 2.73943 D13 0.00060 -0.00014 0.00000 -0.01254 -0.01263 -0.01203 D14 -1.72886 -0.00244 0.00000 -0.02950 -0.02922 -1.75808 D15 -1.87127 0.00221 0.00000 0.04275 0.04266 -1.82861 D16 1.70041 0.00237 0.00000 0.00268 0.00270 1.70311 D17 -0.02904 0.00008 0.00000 -0.01428 -0.01389 -0.04293 D18 -0.95386 -0.00003 0.00000 0.02110 0.02276 -0.93109 D19 1.15419 -0.00011 0.00000 0.01658 0.01792 1.17211 D20 -3.07312 -0.00027 0.00000 0.02093 0.02244 -3.05068 D21 1.00826 -0.00015 0.00000 0.01232 0.01217 1.02043 D22 3.11631 -0.00022 0.00000 0.00780 0.00733 3.12364 D23 -1.11101 -0.00039 0.00000 0.01215 0.01185 -1.09916 D24 -3.04132 -0.00029 0.00000 0.02344 0.02388 -3.01745 D25 -0.93328 -0.00037 0.00000 0.01892 0.01903 -0.91424 D26 1.12260 -0.00053 0.00000 0.02326 0.02355 1.14615 D27 -0.06969 0.00157 0.00000 0.13599 0.13604 0.06635 D28 3.03122 0.00098 0.00000 0.14019 0.14034 -3.11162 D29 2.68008 0.00122 0.00000 0.17580 0.17541 2.85549 D30 -0.50219 0.00062 0.00000 0.18000 0.17972 -0.32248 D31 -2.03812 0.00396 0.00000 0.17148 0.17167 -1.86645 D32 1.06280 0.00337 0.00000 0.17568 0.17597 1.23877 D33 -0.96128 0.00057 0.00000 0.01553 0.01577 -0.94551 D34 -3.07300 0.00037 0.00000 0.01811 0.01860 -3.05440 D35 1.14427 0.00054 0.00000 0.01269 0.01306 1.15732 D36 0.99608 0.00040 0.00000 0.00131 -0.00003 0.99605 D37 -1.11564 0.00021 0.00000 0.00388 0.00280 -1.11284 D38 3.10163 0.00037 0.00000 -0.00154 -0.00274 3.09888 D39 3.08449 0.00060 0.00000 0.00093 0.00061 3.08510 D40 0.97277 0.00040 0.00000 0.00351 0.00344 0.97621 D41 -1.09315 0.00057 0.00000 -0.00191 -0.00210 -1.09525 D42 0.12794 -0.00307 0.00000 -0.22831 -0.22792 -0.09998 D43 -2.97692 -0.00264 0.00000 -0.23231 -0.23201 3.07425 D44 1.13993 0.00121 0.00000 0.00627 0.00582 1.14575 D45 -1.69174 -0.00022 0.00000 -0.02147 -0.02182 -1.71356 D46 2.92181 0.00088 0.00000 0.01229 0.01211 2.93391 D47 0.09013 -0.00055 0.00000 -0.01544 -0.01553 0.07460 D48 -0.58023 -0.00167 0.00000 -0.02345 -0.02331 -0.60354 D49 2.87128 -0.00310 0.00000 -0.05119 -0.05095 2.82033 D50 1.04485 -0.00145 0.00000 -0.00062 -0.00062 1.04424 D51 3.06004 -0.00008 0.00000 0.02121 0.02132 3.08136 D52 -1.14076 -0.00116 0.00000 0.00154 0.00153 -1.13923 D53 2.78525 0.00088 0.00000 0.03525 0.03522 2.82047 D54 -1.48275 0.00225 0.00000 0.05708 0.05716 -1.42559 D55 0.59964 0.00117 0.00000 0.03741 0.03736 0.63700 D56 -0.70913 -0.00150 0.00000 -0.00172 -0.00177 -0.71090 D57 1.30605 -0.00014 0.00000 0.02011 0.02017 1.32622 D58 -2.89474 -0.00122 0.00000 0.00044 0.00037 -2.89437 D59 -1.13474 -0.00096 0.00000 0.00334 0.00378 -1.13097 D60 1.68123 0.00070 0.00000 0.02322 0.02350 1.70473 D61 -2.91469 -0.00092 0.00000 -0.01086 -0.01044 -2.92513 D62 -0.09872 0.00073 0.00000 0.00902 0.00928 -0.08943 D63 0.55294 0.00197 0.00000 0.03670 0.03674 0.58968 D64 -2.91428 0.00362 0.00000 0.05659 0.05646 -2.85782 D65 1.25406 0.00090 0.00000 0.01996 0.02017 1.27423 D66 -2.93792 -0.00019 0.00000 0.00428 0.00429 -2.93363 D67 -0.92368 0.00118 0.00000 0.02576 0.02591 -0.89777 D68 -0.46608 -0.00154 0.00000 -0.02037 -0.02022 -0.48630 D69 1.62512 -0.00263 0.00000 -0.03605 -0.03610 1.58902 D70 -2.64382 -0.00126 0.00000 -0.01457 -0.01448 -2.65830 D71 2.99430 0.00125 0.00000 0.02824 0.02848 3.02278 D72 -1.19768 0.00016 0.00000 0.01256 0.01259 -1.18508 D73 0.81656 0.00152 0.00000 0.03403 0.03422 0.85078 D74 -0.01260 -0.00002 0.00000 -0.01276 -0.01266 -0.02526 D75 2.81915 0.00161 0.00000 0.01732 0.01714 2.83629 D76 -2.82823 -0.00181 0.00000 -0.03414 -0.03382 -2.86205 D77 0.00352 -0.00018 0.00000 -0.00406 -0.00402 -0.00050 D78 -0.08643 0.00017 0.00000 -0.01457 -0.01444 -0.10087 D79 -2.16145 -0.00006 0.00000 -0.01466 -0.01453 -2.17598 D80 2.08416 0.00029 0.00000 -0.00867 -0.00860 2.07556 D81 -2.26930 0.00008 0.00000 -0.02369 -0.02361 -2.29291 D82 1.93887 -0.00015 0.00000 -0.02378 -0.02371 1.91516 D83 -0.09870 0.00020 0.00000 -0.01780 -0.01777 -0.11648 D84 1.97252 0.00042 0.00000 -0.01854 -0.01850 1.95402 D85 -0.10250 0.00019 0.00000 -0.01863 -0.01859 -0.12109 D86 -2.14007 0.00055 0.00000 -0.01265 -0.01266 -2.15273 Item Value Threshold Converged? Maximum Force 0.014399 0.000450 NO RMS Force 0.002369 0.000300 NO Maximum Displacement 0.336258 0.001800 NO RMS Displacement 0.049519 0.001200 NO Predicted change in Energy=-9.997401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373105 1.142539 0.087710 2 6 0 0.282590 0.713971 -0.817196 3 6 0 0.262971 -0.637313 -0.848133 4 6 0 1.349028 -1.137915 0.024369 5 8 0 1.918670 -0.018948 0.610913 6 1 0 -0.101024 1.392579 -1.541355 7 1 0 -0.148888 -1.270923 -1.598137 8 8 0 1.753511 2.230105 0.394578 9 8 0 1.708535 -2.248563 0.267973 10 6 0 -1.399576 -1.319699 0.462200 11 6 0 -1.421152 1.360344 0.455111 12 6 0 -1.057570 0.712409 1.580305 13 6 0 -1.031266 -0.659169 1.581509 14 1 0 -1.201781 -2.370634 0.386064 15 1 0 -1.250374 2.416903 0.388896 16 1 0 -0.532691 1.244985 2.349558 17 1 0 -0.486341 -1.171149 2.350874 18 6 0 -2.497381 -0.747223 -0.407121 19 1 0 -2.479072 -1.172930 -1.401611 20 1 0 -3.441928 -1.034945 0.044643 21 6 0 -2.459878 0.766621 -0.473499 22 1 0 -3.432834 1.138755 -0.167550 23 1 0 -2.305287 1.098511 -1.491442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480456 0.000000 3 C 2.296971 1.351780 0.000000 4 C 2.281461 2.296737 1.480332 0.000000 5 O 1.385797 2.292035 2.291840 1.385862 0.000000 6 H 2.211206 1.063991 2.175663 3.310218 3.271671 7 H 3.314113 2.176199 1.064704 2.212232 3.274468 8 O 1.192340 2.435296 3.462387 3.412362 2.265462 9 O 3.412416 3.462299 2.435462 1.192530 2.265601 10 C 3.727012 2.932976 2.224115 2.789187 3.567187 11 C 2.826711 2.222453 2.919820 3.755094 3.616784 12 C 2.884620 2.746642 3.076181 3.411209 3.214437 13 C 3.355382 3.060313 2.752942 2.884385 3.170813 14 H 4.365941 3.628495 2.583243 2.856054 3.913847 15 H 2.932125 2.589327 3.626112 4.418880 4.003186 16 H 2.959478 3.312852 3.794911 3.824340 3.260304 17 H 3.732640 3.765846 3.328678 2.963495 3.184196 18 C 4.335519 3.167252 2.797520 3.890204 4.590020 19 H 4.734844 3.395396 2.848162 4.085217 4.972129 20 H 5.284680 4.203988 3.831637 4.792105 5.485337 21 C 3.892047 2.764423 3.086307 4.287528 4.578728 22 H 4.812714 3.795636 4.156511 5.299647 5.530359 23 H 4.003277 2.701774 3.165893 4.544590 4.848754 6 7 8 9 10 6 H 0.000000 7 H 2.664537 0.000000 8 O 2.808663 4.455023 0.000000 9 O 4.450403 2.808587 4.480683 0.000000 10 C 3.613436 2.410724 4.748435 3.249748 0.000000 11 C 2.393669 3.571841 3.292208 4.780604 2.680140 12 C 3.335022 3.855101 3.407569 4.259214 2.344481 13 C 3.850623 3.356037 4.184697 3.429002 1.350853 14 H 4.369025 2.501000 5.468146 2.915267 1.072093 15 H 2.469031 4.331470 3.009693 5.525970 3.740299 16 H 3.917566 4.696956 3.165301 4.643379 3.300184 17 H 4.676603 3.964658 4.518026 3.211974 2.103129 18 C 3.407017 2.684809 5.251408 4.516581 1.512821 19 H 3.500925 2.340510 5.720289 4.634712 2.158853 20 H 4.423789 3.687619 6.146186 5.296226 2.103959 21 C 2.663894 3.279798 4.544006 5.197767 2.520418 22 H 3.612855 4.317109 5.329653 6.172299 3.251880 23 H 2.224352 3.205566 4.616429 5.514454 3.238019 11 12 13 14 15 11 C 0.000000 12 C 1.348360 0.000000 13 C 2.345041 1.371830 0.000000 14 H 3.738059 3.309404 2.094582 0.000000 15 H 1.072318 2.088524 3.306441 4.787785 0.000000 16 H 2.095614 1.072793 2.112884 4.168415 2.394297 17 H 3.297916 2.113734 1.072842 2.410621 4.160196 18 C 2.518642 2.855424 2.472225 2.223328 3.492903 19 H 3.314225 3.803550 3.355458 2.502349 4.195535 20 H 3.160607 3.331166 2.883480 2.630379 4.103253 21 C 1.514522 2.487472 2.880428 3.487697 2.220373 22 H 2.117468 2.979706 3.472645 4.195223 2.589677 23 H 2.153908 3.337888 3.762392 4.096061 2.527186 16 17 18 19 20 16 H 0.000000 17 H 2.416579 0.000000 18 C 3.927872 3.439554 0.000000 19 H 4.868879 4.248779 1.081929 0.000000 20 H 4.355958 3.751366 1.085838 1.742924 0.000000 21 C 3.451453 3.953086 1.515763 2.150260 2.116255 22 H 3.841606 4.512199 2.118816 2.788630 2.184052 23 H 4.232827 4.819057 2.149275 2.279849 2.864113 21 22 23 21 C 0.000000 22 H 1.085693 0.000000 23 H 1.081784 1.739446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.487938 1.131524 -0.218196 2 6 0 0.355699 0.679379 -1.058047 3 6 0 0.339806 -0.672307 -1.057280 4 6 0 1.469587 -1.149840 -0.228462 5 8 0 2.063186 -0.016191 0.303603 6 1 0 -0.065861 1.340191 -1.777555 7 1 0 -0.106161 -1.324034 -1.771395 8 8 0 1.878833 2.226863 0.044688 9 8 0 1.844991 -2.253635 0.022207 10 6 0 -1.253294 -1.329100 0.348900 11 6 0 -1.285568 1.350011 0.282025 12 6 0 -0.864314 0.728982 1.402267 13 6 0 -0.832674 -0.642132 1.433316 14 1 0 -1.055438 -2.380954 0.286953 15 1 0 -1.122362 2.405244 0.183461 16 1 0 -0.304124 1.280452 2.132303 17 1 0 -0.248413 -1.134884 2.186193 18 6 0 -2.394931 -0.779671 -0.477793 19 1 0 -2.424147 -1.227962 -1.462045 20 1 0 -3.314875 -1.059574 0.026590 21 6 0 -2.366614 0.732356 -0.580307 22 1 0 -3.324693 1.108721 -0.235103 23 1 0 -2.263808 1.041297 -1.611929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587958 0.8884834 0.6692083 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3903216526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003616 0.001785 -0.000947 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.605929469 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003509208 0.006158871 0.001674309 2 6 0.000308341 0.015612635 -0.004362667 3 6 0.000110507 -0.015612720 -0.005088185 4 6 -0.003952043 -0.006465886 0.001788454 5 8 0.004592128 -0.000064754 0.005129311 6 1 0.000786849 -0.000871527 -0.001785616 7 1 0.000766919 0.001239111 -0.001718165 8 8 0.001195853 -0.001342884 -0.001290263 9 8 0.001212964 0.001426655 -0.001379022 10 6 -0.005637983 -0.014543424 -0.009464470 11 6 -0.007185793 0.016290208 -0.013229307 12 6 0.009867224 0.016654007 0.017398678 13 6 0.008608140 -0.018665954 0.015612039 14 1 -0.001387374 -0.001515924 -0.000620863 15 1 -0.001456086 0.001546433 -0.001125475 16 1 -0.002009314 0.000637045 0.001371723 17 1 -0.001361049 -0.000703678 0.000683186 18 6 -0.003568467 -0.019340411 -0.001059612 19 1 0.000618010 -0.002662079 0.000943278 20 1 0.001574097 -0.004485686 -0.000404716 21 6 -0.001764731 0.019554909 -0.003766229 22 1 0.002079416 0.003931062 0.000091530 23 1 0.000111598 0.003223991 0.000602083 ------------------------------------------------------------------- Cartesian Forces: Max 0.019554909 RMS 0.007373032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030818674 RMS 0.004512282 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 --- -0.07895 -0.00594 0.00376 0.00469 0.00552 Eigenvalues --- 0.00998 0.01034 0.01740 0.02222 0.02237 Eigenvalues --- 0.02634 0.03028 0.03179 0.03394 0.04178 Eigenvalues --- 0.04691 0.04889 0.05304 0.06148 0.07099 Eigenvalues --- 0.07157 0.07383 0.07826 0.08331 0.08419 Eigenvalues --- 0.08750 0.09719 0.10195 0.11040 0.11739 Eigenvalues --- 0.12201 0.13752 0.14099 0.14648 0.15415 Eigenvalues --- 0.15610 0.17308 0.20038 0.22486 0.23504 Eigenvalues --- 0.24981 0.25765 0.26334 0.27802 0.28341 Eigenvalues --- 0.29362 0.30281 0.32154 0.35510 0.35512 Eigenvalues --- 0.35782 0.35783 0.35802 0.35812 0.36023 Eigenvalues --- 0.36053 0.37091 0.37107 0.37426 0.58533 Eigenvalues --- 0.65659 1.10359 1.146131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.50899 0.48274 0.31872 -0.16973 -0.16163 D29 D49 D2 D63 D69 1 0.14634 0.14434 -0.14380 -0.12243 0.12004 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00413 -0.00106 0.00784 -0.07895 2 R2 0.06872 0.02393 -0.01009 -0.00594 3 R3 -0.00056 0.00700 0.00081 0.00376 4 R4 0.02091 -0.16973 -0.00053 0.00469 5 R5 0.00332 -0.00305 0.00035 0.00552 6 R6 -0.33669 0.50899 0.00001 0.00998 7 R7 0.00320 -0.00028 0.00006 0.01034 8 R8 0.00319 -0.00283 -0.00027 0.01740 9 R9 -0.33071 0.48274 -0.00034 0.02222 10 R10 0.06813 0.02123 -0.00037 0.02237 11 R11 -0.00059 0.00691 -0.00001 0.02634 12 R12 0.02961 -0.10309 -0.00158 0.03028 13 R13 0.00143 -0.00389 0.00033 0.03179 14 R14 0.00795 0.00520 -0.00003 0.03394 15 R15 0.02982 -0.10321 -0.00019 0.04178 16 R16 0.00139 -0.00286 0.00056 0.04691 17 R17 0.01040 0.00217 0.00002 0.04889 18 R18 -0.24918 0.31872 -0.00026 0.05304 19 R19 -0.00034 0.00558 0.00243 0.06148 20 R20 -0.00035 0.00531 0.00010 0.07099 21 R21 0.00040 0.00265 -0.00014 0.07157 22 R22 -0.00079 0.00310 -0.00024 0.07383 23 R23 -0.25253 0.06896 0.00007 0.07826 24 R24 -0.00077 0.00300 -0.00013 0.08331 25 R25 0.00042 0.00272 0.00006 0.08419 26 A1 -0.06733 -0.01093 0.00179 0.08750 27 A2 0.00471 0.00724 0.00061 0.09719 28 A3 0.05947 0.00287 -0.00514 0.10195 29 A4 0.03007 0.02776 0.00207 0.11040 30 A5 -0.13483 -0.00865 0.00015 0.11739 31 A6 0.06265 -0.04694 0.00612 0.12201 32 A7 0.05146 0.02318 -0.00277 0.13752 33 A8 0.02201 0.01084 -0.00048 0.14099 34 A9 0.03735 -0.07355 -0.00079 0.14648 35 A10 0.03208 0.02809 0.00083 0.15415 36 A11 0.05065 0.02546 -0.00118 0.15610 37 A12 0.02869 0.01529 0.01495 0.17308 38 A13 -0.13590 -0.01124 -0.00025 0.20038 39 A14 0.06111 -0.05257 0.02422 0.22486 40 A15 0.03039 -0.07383 -0.00899 0.23504 41 A16 -0.06861 -0.01095 0.00002 0.24981 42 A17 0.00519 0.00581 -0.00121 0.25765 43 A18 0.05999 0.00428 -0.01325 0.26334 44 A19 0.05084 -0.03967 0.01430 0.27802 45 A20 0.01302 -0.04002 -0.00256 0.28341 46 A21 0.05053 -0.03694 -0.00011 0.29362 47 A22 0.02901 -0.07150 0.00423 0.30281 48 A23 0.05406 0.01028 0.03845 0.32154 49 A24 -0.15432 0.02477 -0.00016 0.35510 50 A25 0.06414 0.02274 0.00130 0.35512 51 A26 0.01496 -0.04274 -0.00021 0.35782 52 A27 0.04097 -0.02644 -0.00014 0.35783 53 A28 0.03914 -0.08217 0.00017 0.35802 54 A29 0.05634 0.00813 -0.00106 0.35812 55 A30 -0.15725 0.02760 -0.00006 0.36023 56 A31 0.06558 0.01973 0.00170 0.36053 57 A32 0.05469 0.00361 0.00124 0.37091 58 A33 -0.00778 0.00536 0.00024 0.37107 59 A34 -0.04346 -0.01883 -0.00079 0.37426 60 A35 0.05502 0.00236 -0.00007 0.58533 61 A36 -0.00964 0.00860 0.01475 0.65659 62 A37 -0.04329 -0.01699 0.00003 1.10359 63 A38 -0.00503 0.00531 -0.00076 1.14613 64 A39 0.00365 -0.01824 0.000001000.00000 65 A40 0.04985 0.03280 0.000001000.00000 66 A41 -0.00026 -0.01319 0.000001000.00000 67 A42 -0.04071 -0.00337 0.000001000.00000 68 A43 -0.00844 -0.00681 0.000001000.00000 69 A44 0.05271 0.02699 0.000001000.00000 70 A45 -0.00199 -0.01649 0.000001000.00000 71 A46 -0.00197 0.00650 0.000001000.00000 72 A47 -0.00901 -0.00250 0.000001000.00000 73 A48 -0.04232 -0.00321 0.000001000.00000 74 A49 0.00077 -0.01418 0.000001000.00000 75 D1 -0.12293 -0.03082 0.000001000.00000 76 D2 -0.00370 -0.14380 0.000001000.00000 77 D3 -0.06571 -0.03060 0.000001000.00000 78 D4 -0.01409 -0.00204 0.000001000.00000 79 D5 0.10514 -0.11502 0.000001000.00000 80 D6 0.04312 -0.00183 0.000001000.00000 81 D7 0.20706 0.04912 0.000001000.00000 82 D8 0.10837 0.02342 0.000001000.00000 83 D9 0.00101 -0.00084 0.000001000.00000 84 D10 0.18330 -0.11761 0.000001000.00000 85 D11 0.09433 -0.04260 0.000001000.00000 86 D12 -0.18099 0.11603 0.000001000.00000 87 D13 0.00130 -0.00074 0.000001000.00000 88 D14 -0.08767 0.07426 0.000001000.00000 89 D15 -0.09079 0.03641 0.000001000.00000 90 D16 0.09151 -0.08036 0.000001000.00000 91 D17 0.00254 -0.00535 0.000001000.00000 92 D18 -0.14300 0.00152 0.000001000.00000 93 D19 -0.07186 -0.00595 0.000001000.00000 94 D20 0.00761 -0.00431 0.000001000.00000 95 D21 -0.08078 0.01638 0.000001000.00000 96 D22 -0.00964 0.00891 0.000001000.00000 97 D23 0.06983 0.01054 0.000001000.00000 98 D24 -0.01058 0.01796 0.000001000.00000 99 D25 0.06057 0.01048 0.000001000.00000 100 D26 0.14003 0.01212 0.000001000.00000 101 D27 0.12031 0.03218 0.000001000.00000 102 D28 0.01180 0.00451 0.000001000.00000 103 D29 0.00053 0.14634 0.000001000.00000 104 D30 -0.10797 0.11866 0.000001000.00000 105 D31 0.05813 0.02978 0.000001000.00000 106 D32 -0.05037 0.00210 0.000001000.00000 107 D33 0.07281 -0.00548 0.000001000.00000 108 D34 0.00239 0.00133 0.000001000.00000 109 D35 -0.07699 -0.00233 0.000001000.00000 110 D36 0.13710 0.00819 0.000001000.00000 111 D37 0.06668 0.01501 0.000001000.00000 112 D38 -0.01270 0.01135 0.000001000.00000 113 D39 0.00240 -0.00852 0.000001000.00000 114 D40 -0.06802 -0.00171 0.000001000.00000 115 D41 -0.14741 -0.00537 0.000001000.00000 116 D42 -0.20602 -0.04915 0.000001000.00000 117 D43 -0.10756 -0.02439 0.000001000.00000 118 D44 -0.06777 0.01607 0.000001000.00000 119 D45 -0.06913 0.04276 0.000001000.00000 120 D46 0.01364 -0.04876 0.000001000.00000 121 D47 0.01228 -0.02207 0.000001000.00000 122 D48 -0.07261 0.11765 0.000001000.00000 123 D49 -0.07397 0.14434 0.000001000.00000 124 D50 0.03464 0.01846 0.000001000.00000 125 D51 0.03379 -0.00541 0.000001000.00000 126 D52 0.05419 -0.00668 0.000001000.00000 127 D53 0.03504 -0.06529 0.000001000.00000 128 D54 0.03419 -0.08915 0.000001000.00000 129 D55 0.05459 -0.09042 0.000001000.00000 130 D56 -0.05113 0.09575 0.000001000.00000 131 D57 -0.05198 0.07188 0.000001000.00000 132 D58 -0.03159 0.07061 0.000001000.00000 133 D59 0.05645 -0.00507 0.000001000.00000 134 D60 0.06140 -0.04427 0.000001000.00000 135 D61 -0.01510 0.04917 0.000001000.00000 136 D62 -0.01015 0.00997 0.000001000.00000 137 D63 0.07689 -0.12243 0.000001000.00000 138 D64 0.08184 -0.16163 0.000001000.00000 139 D65 -0.05836 0.02205 0.000001000.00000 140 D66 -0.03930 0.02435 0.000001000.00000 141 D67 -0.04065 0.00109 0.000001000.00000 142 D68 -0.07233 0.11773 0.000001000.00000 143 D69 -0.05328 0.12004 0.000001000.00000 144 D70 -0.05462 0.09677 0.000001000.00000 145 D71 0.01917 -0.04879 0.000001000.00000 146 D72 0.03822 -0.04649 0.000001000.00000 147 D73 0.03688 -0.06975 0.000001000.00000 148 D74 0.00506 -0.00435 0.000001000.00000 149 D75 0.01176 -0.02666 0.000001000.00000 150 D76 -0.00610 0.03045 0.000001000.00000 151 D77 0.00060 0.00814 0.000001000.00000 152 D78 0.00678 -0.02088 0.000001000.00000 153 D79 -0.01640 -0.01500 0.000001000.00000 154 D80 0.01106 0.00523 0.000001000.00000 155 D81 0.00733 -0.05026 0.000001000.00000 156 D82 -0.01584 -0.04438 0.000001000.00000 157 D83 0.01161 -0.02415 0.000001000.00000 158 D84 0.03481 -0.02863 0.000001000.00000 159 D85 0.01163 -0.02274 0.000001000.00000 160 D86 0.03909 -0.00252 0.000001000.00000 RFO step: Lambda0=7.708086792D-04 Lambda=-1.87385296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.05108867 RMS(Int)= 0.00341921 Iteration 2 RMS(Cart)= 0.00433565 RMS(Int)= 0.00097716 Iteration 3 RMS(Cart)= 0.00002968 RMS(Int)= 0.00097684 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79766 0.00121 0.00000 -0.00003 -0.00005 2.79761 R2 2.61878 0.00721 0.00000 -0.00594 -0.00562 2.61316 R3 2.25320 -0.00118 0.00000 0.00179 0.00179 2.25499 R4 2.55449 0.01730 0.00000 0.09654 0.09672 2.65121 R5 2.01065 0.00038 0.00000 0.00224 0.00224 2.01289 R6 4.19983 0.00373 0.00000 -0.11974 -0.11981 4.08002 R7 2.79742 0.00108 0.00000 -0.00221 -0.00238 2.79504 R8 2.01200 0.00018 0.00000 0.00143 0.00143 2.01343 R9 4.20297 0.00405 0.00000 -0.09491 -0.09452 4.10845 R10 2.61890 0.00724 0.00000 -0.00282 -0.00262 2.61628 R11 2.25355 -0.00124 0.00000 0.00152 0.00152 2.25508 R12 2.55274 0.01900 0.00000 0.07667 0.07632 2.62906 R13 2.02596 0.00127 0.00000 0.00555 0.00555 2.03152 R14 2.85882 0.00341 0.00000 0.00859 0.00855 2.86737 R15 2.54803 0.02253 0.00000 0.08828 0.08787 2.63590 R16 2.02639 0.00136 0.00000 0.00579 0.00579 2.03218 R17 2.86203 0.00261 0.00000 0.00787 0.00815 2.87018 R18 2.59238 0.02686 0.00000 0.06254 0.06174 2.65412 R19 2.02728 0.00032 0.00000 -0.00090 -0.00090 2.02639 R20 2.02738 0.00013 0.00000 -0.00130 -0.00130 2.02608 R21 2.04455 0.00019 0.00000 -0.00015 -0.00015 2.04440 R22 2.05194 -0.00035 0.00000 -0.00115 -0.00115 2.05078 R23 2.86438 0.03082 0.00000 0.15604 0.15631 3.02069 R24 2.05166 -0.00049 0.00000 -0.00160 -0.00160 2.05007 R25 2.04428 0.00044 0.00000 0.00074 0.00074 2.04502 A1 1.85265 -0.00028 0.00000 0.00241 -0.00179 1.85086 A2 2.28679 0.00083 0.00000 -0.00026 0.00158 2.28836 A3 2.14328 -0.00052 0.00000 -0.00114 0.00068 2.14396 A4 1.89026 -0.00081 0.00000 -0.01730 -0.01919 1.87107 A5 2.09089 0.00173 0.00000 0.00985 0.01128 2.10216 A6 1.70174 -0.00191 0.00000 -0.03156 -0.03092 1.67082 A7 2.23541 -0.00116 0.00000 -0.00053 -0.00026 2.23515 A8 1.86785 0.00219 0.00000 0.01068 0.01051 1.87836 A9 1.49848 0.00035 0.00000 0.03745 0.03672 1.53520 A10 1.89010 -0.00041 0.00000 -0.01618 -0.01797 1.87214 A11 2.23524 -0.00160 0.00000 -0.00088 -0.00074 2.23450 A12 1.87975 0.00263 0.00000 0.00747 0.00737 1.88713 A13 2.09179 0.00176 0.00000 0.01370 0.01532 2.10711 A14 1.66837 -0.00260 0.00000 -0.04456 -0.04446 1.62391 A15 1.51403 0.00058 0.00000 0.04039 0.03999 1.55403 A16 1.85248 -0.00047 0.00000 0.00113 -0.00327 1.84921 A17 2.28699 0.00083 0.00000 0.00162 0.00357 2.29056 A18 2.14314 -0.00032 0.00000 -0.00168 0.00028 2.14342 A19 1.93383 0.00193 0.00000 0.00954 0.00260 1.93643 A20 1.70554 0.00039 0.00000 0.01935 0.01988 1.72542 A21 1.69210 0.00204 0.00000 0.01217 0.01202 1.70412 A22 1.65870 -0.00292 0.00000 0.00019 -0.00008 1.65862 A23 2.08044 -0.00068 0.00000 -0.00253 -0.00318 2.07725 A24 2.08169 0.00108 0.00000 0.00078 0.00050 2.08219 A25 2.05333 -0.00021 0.00000 -0.01071 -0.01040 2.04292 A26 1.70243 -0.00005 0.00000 0.01863 0.01892 1.72135 A27 1.70028 0.00216 0.00000 0.01630 0.01642 1.71670 A28 1.63158 -0.00260 0.00000 0.00041 -0.00006 1.63152 A29 2.07380 -0.00012 0.00000 -0.00100 -0.00178 2.07202 A30 2.10391 0.00059 0.00000 0.00191 0.00193 2.10583 A31 2.04612 -0.00028 0.00000 -0.01393 -0.01386 2.03226 A32 2.07870 -0.00193 0.00000 -0.00753 -0.00757 2.07114 A33 2.08489 0.00099 0.00000 0.00182 0.00173 2.08662 A34 2.07869 0.00107 0.00000 0.01094 0.01088 2.08957 A35 2.07479 -0.00165 0.00000 -0.00819 -0.00813 2.06666 A36 2.09364 0.00059 0.00000 0.00129 0.00121 2.09485 A37 2.08002 0.00109 0.00000 0.01152 0.01139 2.09141 A38 1.94660 -0.00194 0.00000 -0.00991 -0.00968 1.93692 A39 1.86700 -0.00253 0.00000 -0.01128 -0.01096 1.85604 A40 1.96616 0.00119 0.00000 -0.01131 -0.01194 1.95422 A41 1.86804 -0.00059 0.00000 -0.00386 -0.00430 1.86374 A42 1.93082 0.00082 0.00000 0.01495 0.01521 1.94604 A43 1.88009 0.00302 0.00000 0.02204 0.02194 1.90202 A44 1.96237 0.00105 0.00000 -0.01043 -0.01077 1.95160 A45 1.88333 -0.00264 0.00000 -0.01034 -0.01020 1.87313 A46 1.93764 -0.00184 0.00000 -0.01200 -0.01179 1.92585 A47 1.88369 0.00296 0.00000 0.02130 0.02129 1.90498 A48 1.92960 0.00099 0.00000 0.01569 0.01569 1.94529 A49 1.86301 -0.00056 0.00000 -0.00353 -0.00394 1.85907 D1 -0.04956 -0.00029 0.00000 -0.10584 -0.10462 -0.15418 D2 -2.83729 0.00065 0.00000 -0.08497 -0.08385 -2.92114 D3 1.88366 0.00111 0.00000 -0.11159 -0.10991 1.77375 D4 3.12528 -0.00132 0.00000 -0.14092 -0.14061 2.98468 D5 0.33754 -0.00039 0.00000 -0.12005 -0.11983 0.21771 D6 -1.22469 0.00008 0.00000 -0.14667 -0.14589 -1.37058 D7 0.09400 0.00059 0.00000 0.18235 0.18303 0.27703 D8 -3.07743 0.00155 0.00000 0.21385 0.21532 -2.86210 D9 -0.01020 0.00001 0.00000 -0.00349 -0.00361 -0.01381 D10 -2.76166 0.00027 0.00000 0.00348 0.00295 -2.75872 D11 1.77548 -0.00201 0.00000 -0.05708 -0.05757 1.71791 D12 2.73943 -0.00025 0.00000 -0.02435 -0.02392 2.71551 D13 -0.01203 0.00001 0.00000 -0.01737 -0.01736 -0.02940 D14 -1.75808 -0.00227 0.00000 -0.07794 -0.07788 -1.83596 D15 -1.82861 0.00157 0.00000 0.03450 0.03444 -1.79417 D16 1.70311 0.00183 0.00000 0.04148 0.04100 1.74411 D17 -0.04293 -0.00045 0.00000 -0.01909 -0.01952 -0.06245 D18 -0.93109 0.00174 0.00000 0.03769 0.03893 -0.89217 D19 1.17211 0.00210 0.00000 0.04468 0.04578 1.21789 D20 -3.05068 0.00165 0.00000 0.03283 0.03397 -3.01671 D21 1.02043 0.00071 0.00000 0.00978 0.00914 1.02957 D22 3.12364 0.00107 0.00000 0.01677 0.01599 3.13963 D23 -1.09916 0.00062 0.00000 0.00492 0.00418 -1.09498 D24 -3.01745 -0.00006 0.00000 0.02335 0.02394 -2.99351 D25 -0.91424 0.00030 0.00000 0.03034 0.03079 -0.88345 D26 1.14615 -0.00015 0.00000 0.01849 0.01898 1.16513 D27 0.06635 0.00023 0.00000 0.11153 0.11036 0.17670 D28 -3.11162 0.00148 0.00000 0.14571 0.14555 -2.96606 D29 2.85549 -0.00083 0.00000 0.10215 0.10090 2.95639 D30 -0.32248 0.00042 0.00000 0.13633 0.13610 -0.18637 D31 -1.86645 -0.00149 0.00000 0.12461 0.12252 -1.74393 D32 1.23877 -0.00024 0.00000 0.15879 0.15772 1.39649 D33 -0.94551 -0.00132 0.00000 0.01722 0.01770 -0.92781 D34 -3.05440 -0.00118 0.00000 0.01272 0.01334 -3.04106 D35 1.15732 -0.00076 0.00000 0.02159 0.02195 1.17927 D36 0.99605 -0.00215 0.00000 -0.01540 -0.01661 0.97944 D37 -1.11284 -0.00201 0.00000 -0.01991 -0.02098 -1.13381 D38 3.09888 -0.00159 0.00000 -0.01104 -0.01237 3.08652 D39 3.08510 -0.00032 0.00000 0.00203 0.00133 3.08643 D40 0.97621 -0.00017 0.00000 -0.00247 -0.00303 0.97318 D41 -1.09525 0.00025 0.00000 0.00639 0.00558 -1.08967 D42 -0.09998 -0.00059 0.00000 -0.18462 -0.18540 -0.28538 D43 3.07425 -0.00174 0.00000 -0.21537 -0.21698 2.85726 D44 1.14575 -0.00244 0.00000 -0.01943 -0.01959 1.12617 D45 -1.71356 -0.00273 0.00000 -0.03964 -0.03970 -1.75326 D46 2.93391 0.00002 0.00000 0.00587 0.00574 2.93965 D47 0.07460 -0.00027 0.00000 -0.01434 -0.01438 0.06022 D48 -0.60354 0.00050 0.00000 -0.03134 -0.03150 -0.63504 D49 2.82033 0.00021 0.00000 -0.05155 -0.05162 2.76871 D50 1.04424 0.00192 0.00000 0.02626 0.02588 1.07012 D51 3.08136 -0.00133 0.00000 0.00955 0.00929 3.09065 D52 -1.13923 0.00143 0.00000 0.02291 0.02239 -1.11684 D53 2.82047 0.00087 0.00000 0.04908 0.04913 2.86960 D54 -1.42559 -0.00239 0.00000 0.03237 0.03253 -1.39306 D55 0.63700 0.00038 0.00000 0.04573 0.04564 0.68264 D56 -0.71090 0.00123 0.00000 0.01423 0.01417 -0.69673 D57 1.32622 -0.00203 0.00000 -0.00248 -0.00242 1.32380 D58 -2.89437 0.00074 0.00000 0.01088 0.01068 -2.88369 D59 -1.13097 0.00218 0.00000 0.02295 0.02325 -1.10772 D60 1.70473 0.00286 0.00000 0.04389 0.04404 1.74877 D61 -2.92513 -0.00029 0.00000 -0.00694 -0.00688 -2.93200 D62 -0.08943 0.00039 0.00000 0.01399 0.01391 -0.07552 D63 0.58968 -0.00079 0.00000 0.03536 0.03538 0.62505 D64 -2.85782 -0.00012 0.00000 0.05630 0.05617 -2.80165 D65 1.27423 -0.00184 0.00000 0.00623 0.00638 1.28062 D66 -2.93363 0.00074 0.00000 0.01960 0.01965 -2.91398 D67 -0.89777 -0.00252 0.00000 0.00256 0.00269 -0.89508 D68 -0.48630 -0.00029 0.00000 -0.01624 -0.01618 -0.50248 D69 1.58902 0.00228 0.00000 -0.00287 -0.00291 1.58611 D70 -2.65830 -0.00097 0.00000 -0.01990 -0.01987 -2.67817 D71 3.02278 -0.00081 0.00000 0.02281 0.02275 3.04553 D72 -1.18508 0.00176 0.00000 0.03617 0.03602 -1.14906 D73 0.85078 -0.00149 0.00000 0.01914 0.01906 0.86984 D74 -0.02526 0.00003 0.00000 -0.01140 -0.01151 -0.03677 D75 2.83629 0.00025 0.00000 0.00701 0.00690 2.84319 D76 -2.86205 -0.00063 0.00000 -0.03066 -0.03071 -2.89276 D77 -0.00050 -0.00041 0.00000 -0.01226 -0.01229 -0.01280 D78 -0.10087 -0.00004 0.00000 -0.02041 -0.02043 -0.12130 D79 -2.17598 0.00067 0.00000 -0.01525 -0.01507 -2.19106 D80 2.07556 -0.00092 0.00000 -0.03193 -0.03203 2.04353 D81 -2.29291 0.00098 0.00000 -0.01038 -0.01032 -2.30322 D82 1.91516 0.00169 0.00000 -0.00521 -0.00496 1.91020 D83 -0.11648 0.00010 0.00000 -0.02190 -0.02192 -0.13839 D84 1.95402 -0.00052 0.00000 -0.02674 -0.02699 1.92703 D85 -0.12109 0.00018 0.00000 -0.02158 -0.02164 -0.14273 D86 -2.15273 -0.00140 0.00000 -0.03826 -0.03859 -2.19132 Item Value Threshold Converged? Maximum Force 0.030819 0.000450 NO RMS Force 0.004512 0.000300 NO Maximum Displacement 0.355437 0.001800 NO RMS Displacement 0.051334 0.001200 NO Predicted change in Energy=-1.287886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318646 1.136662 0.121826 2 6 0 0.248649 0.746750 -0.824087 3 6 0 0.224599 -0.655305 -0.868399 4 6 0 1.291004 -1.141387 0.033910 5 8 0 1.730581 -0.031917 0.735776 6 1 0 -0.095678 1.433142 -1.562261 7 1 0 -0.164697 -1.281097 -1.637841 8 8 0 1.795662 2.201633 0.371291 9 8 0 1.746068 -2.232294 0.197897 10 6 0 -1.362972 -1.346387 0.446406 11 6 0 -1.389618 1.389371 0.426763 12 6 0 -1.026016 0.731786 1.601922 13 6 0 -0.990343 -0.672257 1.604960 14 1 0 -1.163927 -2.400010 0.369244 15 1 0 -1.231422 2.450859 0.358476 16 1 0 -0.534942 1.277800 2.383321 17 1 0 -0.462870 -1.190655 2.381202 18 6 0 -2.490835 -0.793056 -0.404526 19 1 0 -2.492617 -1.245710 -1.387127 20 1 0 -3.414392 -1.092694 0.080220 21 6 0 -2.444800 0.802227 -0.494494 22 1 0 -3.403741 1.203916 -0.184698 23 1 0 -2.284970 1.136935 -1.511121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480431 0.000000 3 C 2.321342 1.402960 0.000000 4 C 2.279913 2.321147 1.479073 0.000000 5 O 1.382825 2.288147 2.286913 1.384473 0.000000 6 H 2.219090 1.065175 2.223878 3.331494 3.280639 7 H 3.338007 2.223783 1.065461 2.221112 3.284294 8 O 1.193290 2.436978 3.488146 3.397689 2.264030 9 O 3.396814 3.487322 2.436955 1.193337 2.265218 10 C 3.669055 2.931330 2.174096 2.693653 3.373668 11 C 2.737067 2.159052 2.909268 3.707398 3.442555 12 C 2.802151 2.740532 3.096861 3.366901 2.988691 13 C 3.286838 3.073915 2.755699 2.809417 2.927275 14 H 4.328098 3.649863 2.550247 2.779076 3.757710 15 H 2.878535 2.548147 3.643277 4.401387 3.883297 16 H 2.927467 3.344173 3.858429 3.834875 3.092305 17 H 3.700674 3.812306 3.364391 2.930577 2.976798 18 C 4.302674 3.170459 2.758213 3.823070 4.438465 19 H 4.741135 3.435324 2.828590 4.043021 4.880104 20 H 5.231960 4.197523 3.785954 4.705876 5.293935 21 C 3.828213 2.714107 3.064293 4.244181 4.432061 22 H 4.732802 3.736010 4.133884 5.252510 5.360580 23 H 3.956332 2.653957 3.150104 4.512811 4.747569 6 7 8 9 10 6 H 0.000000 7 H 2.716168 0.000000 8 O 2.811826 4.473145 0.000000 9 O 4.463810 2.815268 4.437593 0.000000 10 C 3.656031 2.405039 4.750901 3.242332 0.000000 11 C 2.373270 3.590880 3.287682 4.795973 2.735958 12 C 3.371867 3.910197 3.411271 4.294358 2.401575 13 C 3.906971 3.401196 4.188438 3.449853 1.391241 14 H 4.423225 2.505757 5.471223 2.919856 1.075032 15 H 2.452527 4.364708 3.037354 5.551860 3.800541 16 H 3.972996 4.780667 3.214568 4.722270 3.365060 17 H 4.750794 4.031104 4.544044 3.275858 2.139597 18 C 3.468874 2.677717 5.286219 4.515049 1.517345 19 H 3.598922 2.341649 5.776292 4.631641 2.155940 20 H 4.482350 3.680727 6.171060 5.286103 2.099232 21 C 2.656417 3.293379 4.548564 5.220258 2.583057 22 H 3.590753 4.333395 5.323378 6.202777 3.326721 23 H 2.209831 3.218461 4.618291 5.524646 3.293764 11 12 13 14 15 11 C 0.000000 12 C 1.394856 0.000000 13 C 2.407879 1.404500 0.000000 14 H 3.796531 3.368481 2.131256 0.000000 15 H 1.075381 2.131563 3.371305 4.851350 0.000000 16 H 2.137999 1.072319 2.148478 4.240095 2.441547 17 H 3.366783 2.149463 1.072155 2.449897 4.235885 18 C 2.581997 2.914906 2.510797 2.222995 3.562481 19 H 3.383852 3.872445 3.396801 2.486497 4.278126 20 H 3.221871 3.368776 2.894411 2.618626 4.171277 21 C 1.518835 2.532365 2.949111 3.555418 2.217618 22 H 2.113047 3.011394 3.542229 4.279240 2.562981 23 H 2.149598 3.382329 3.828733 4.159626 2.516296 16 17 18 19 20 16 H 0.000000 17 H 2.469507 0.000000 18 C 3.985731 3.468574 0.000000 19 H 4.941343 4.280562 1.081852 0.000000 20 H 4.383463 3.743741 1.085228 1.739595 0.000000 21 C 3.486480 4.021101 1.598481 2.234530 2.204798 22 H 3.850998 4.578923 2.206721 2.876916 2.311863 23 H 4.271899 4.887526 2.234234 2.394888 2.962973 21 22 23 21 C 0.000000 22 H 1.084848 0.000000 23 H 1.082176 1.736529 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.440205 1.128530 -0.211203 2 6 0 0.315200 0.706513 -1.076040 3 6 0 0.296266 -0.696319 -1.077206 4 6 0 1.419854 -1.151217 -0.229695 5 8 0 1.896360 -0.019620 0.409989 6 1 0 -0.078572 1.369231 -1.811122 7 1 0 -0.137003 -1.346292 -1.801789 8 8 0 1.925958 2.202256 -0.023862 9 8 0 1.890403 -2.235028 -0.062391 10 6 0 -1.201845 -1.353674 0.354659 11 6 0 -1.244980 1.380155 0.255707 12 6 0 -0.804732 0.759375 1.424655 13 6 0 -0.761082 -0.643807 1.467030 14 1 0 -1.002136 -2.408384 0.296382 15 1 0 -1.097321 2.439707 0.146203 16 1 0 -0.268691 1.330343 2.157132 17 1 0 -0.183081 -1.136785 2.223603 18 6 0 -2.383925 -0.830249 -0.439727 19 1 0 -2.444783 -1.312096 -1.406435 20 1 0 -3.273577 -1.118692 0.110762 21 6 0 -2.352550 0.761789 -0.579622 22 1 0 -3.292411 1.168990 -0.222210 23 1 0 -2.258657 1.066532 -1.613751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384120 0.9083633 0.6815514 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1820987771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001775 -0.005643 -0.000139 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607206596 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0023 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 -0.000830887 0.007443601 -0.007242903 2 6 -0.008852706 -0.010519685 0.008153229 3 6 -0.008052506 0.010151472 0.009102760 4 6 -0.001465924 -0.006571313 -0.007565465 5 8 0.011463574 -0.000291428 0.004681201 6 1 0.004347687 -0.002715270 -0.003904795 7 1 0.004296164 0.002810133 -0.003733612 8 8 -0.002153070 -0.000603721 0.002459218 9 8 -0.002044927 0.000331376 0.002553531 10 6 0.010632116 0.010227763 -0.000874864 11 6 0.011269369 -0.010929307 0.000814116 12 6 -0.002566348 -0.015971070 -0.007403925 13 6 -0.004705454 0.016349049 -0.005733764 14 1 -0.001710163 0.000399858 0.001202184 15 1 -0.001299849 -0.000580463 0.001016428 16 1 -0.001230035 -0.000522830 0.000610779 17 1 -0.001209537 0.000746700 0.000596478 18 6 -0.001566603 0.013449153 0.002333816 19 1 0.001047365 0.002180190 -0.000425777 20 1 -0.000981338 0.002615062 -0.000660515 21 6 -0.003083797 -0.013147668 0.003323332 22 1 -0.000929915 -0.002870689 0.000623558 23 1 -0.000373215 -0.001980912 0.000074990 ------------------------------------------------------------------- Cartesian Forces: Max 0.016349049 RMS 0.006020431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022637581 RMS 0.003164606 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 --- -0.08465 0.00294 0.00445 0.00550 0.00736 Eigenvalues --- 0.00998 0.01041 0.01777 0.02228 0.02253 Eigenvalues --- 0.02682 0.03028 0.03264 0.03462 0.04154 Eigenvalues --- 0.04796 0.04896 0.05331 0.06174 0.07036 Eigenvalues --- 0.07075 0.07325 0.07816 0.08244 0.08392 Eigenvalues --- 0.08800 0.09681 0.10307 0.10952 0.11746 Eigenvalues --- 0.12292 0.13771 0.13967 0.14583 0.15475 Eigenvalues --- 0.15623 0.17800 0.19898 0.23292 0.23810 Eigenvalues --- 0.25000 0.25831 0.26742 0.28322 0.28547 Eigenvalues --- 0.29232 0.30211 0.35365 0.35510 0.35623 Eigenvalues --- 0.35782 0.35788 0.35803 0.35818 0.36023 Eigenvalues --- 0.36080 0.37107 0.37119 0.37211 0.58268 Eigenvalues --- 0.65719 1.10359 1.145991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52132 0.48810 0.31166 -0.17346 -0.17303 D49 D63 D48 D12 D69 1 0.15481 -0.12934 0.12290 0.11752 0.11719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00470 -0.00053 -0.01161 -0.08465 2 R2 0.07123 0.02417 0.00125 0.00294 3 R3 -0.00087 0.00626 -0.00065 0.00445 4 R4 0.01445 -0.17346 0.00085 0.00550 5 R5 0.00366 -0.00309 0.00339 0.00736 6 R6 -0.33948 0.52132 0.00066 0.00998 7 R7 0.00352 0.00105 0.00129 0.01041 8 R8 0.00360 -0.00269 -0.00031 0.01777 9 R9 -0.33725 0.48810 -0.00022 0.02228 10 R10 0.06989 0.02077 -0.00030 0.02253 11 R11 -0.00088 0.00621 -0.00014 0.02682 12 R12 0.02440 -0.10718 -0.00095 0.03028 13 R13 0.00104 -0.00416 0.00042 0.03264 14 R14 0.00809 0.00474 -0.00009 0.03462 15 R15 0.02339 -0.10830 0.00056 0.04154 16 R16 0.00097 -0.00321 0.00082 0.04796 17 R17 0.01168 0.00084 0.00015 0.04896 18 R18 -0.25659 0.31166 -0.00001 0.05331 19 R19 -0.00030 0.00572 0.00041 0.06174 20 R20 -0.00026 0.00558 0.00005 0.07036 21 R21 0.00048 0.00282 -0.00091 0.07075 22 R22 -0.00080 0.00317 -0.00007 0.07325 23 R23 -0.26214 0.05668 0.00016 0.07816 24 R24 -0.00072 0.00310 0.00023 0.08244 25 R25 0.00041 0.00281 -0.00033 0.08392 26 A1 -0.07156 -0.00909 -0.00318 0.08800 27 A2 0.00916 0.00698 0.00021 0.09681 28 A3 0.06265 0.00220 -0.00035 0.10307 29 A4 0.02615 0.02933 -0.00119 0.10952 30 A5 -0.13234 -0.00810 0.00041 0.11746 31 A6 0.07184 -0.03698 -0.00378 0.12292 32 A7 0.04663 0.02403 0.00481 0.13771 33 A8 0.02241 0.00998 0.00399 0.13967 34 A9 0.03556 -0.08150 0.00102 0.14583 35 A10 0.02940 0.02918 0.00013 0.15475 36 A11 0.04581 0.02558 0.00066 0.15623 37 A12 0.02912 0.01498 -0.00598 0.17800 38 A13 -0.13323 -0.01259 -0.00067 0.19898 39 A14 0.07200 -0.03756 0.00803 0.23292 40 A15 0.02799 -0.08244 -0.00620 0.23810 41 A16 -0.07319 -0.00859 -0.00005 0.25000 42 A17 0.00961 0.00485 -0.00053 0.25831 43 A18 0.06348 0.00370 0.00697 0.26742 44 A19 0.03301 -0.03649 0.00432 0.28322 45 A20 0.01522 -0.04607 0.01166 0.28547 46 A21 0.05293 -0.03677 -0.00003 0.29232 47 A22 0.03135 -0.07099 -0.00173 0.30211 48 A23 0.04869 0.01189 0.01486 0.35365 49 A24 -0.15412 0.02739 -0.00002 0.35510 50 A25 0.06323 0.02601 -0.01249 0.35623 51 A26 0.01682 -0.04755 -0.00026 0.35782 52 A27 0.04268 -0.02805 -0.00289 0.35788 53 A28 0.04287 -0.08174 -0.00095 0.35803 54 A29 0.05114 0.01000 0.00263 0.35818 55 A30 -0.15789 0.02868 -0.00010 0.36023 56 A31 0.06466 0.02518 -0.00378 0.36080 57 A32 0.05155 0.00613 0.00075 0.37107 58 A33 -0.00627 0.00392 0.00928 0.37119 59 A34 -0.04162 -0.02043 -0.02299 0.37211 60 A35 0.05210 0.00492 0.00017 0.58268 61 A36 -0.00831 0.00680 0.00360 0.65719 62 A37 -0.04154 -0.01857 -0.00010 1.10359 63 A38 -0.00446 0.00517 -0.00020 1.14599 64 A39 0.00563 -0.01705 0.000001000.00000 65 A40 0.04723 0.03613 0.000001000.00000 66 A41 0.00097 -0.01242 0.000001000.00000 67 A42 -0.04053 -0.00564 0.000001000.00000 68 A43 -0.00891 -0.00955 0.000001000.00000 69 A44 0.05140 0.02925 0.000001000.00000 70 A45 -0.00105 -0.01592 0.000001000.00000 71 A46 -0.00127 0.00766 0.000001000.00000 72 A47 -0.00976 -0.00485 0.000001000.00000 73 A48 -0.04264 -0.00551 0.000001000.00000 74 A49 0.00226 -0.01342 0.000001000.00000 75 D1 -0.10104 0.00432 0.000001000.00000 76 D2 0.02434 -0.10973 0.000001000.00000 77 D3 -0.04480 0.00793 0.000001000.00000 78 D4 0.00600 0.04414 0.000001000.00000 79 D5 0.13138 -0.06991 0.000001000.00000 80 D6 0.06224 0.04775 0.000001000.00000 81 D7 0.17649 -0.01841 0.000001000.00000 82 D8 0.08059 -0.05412 0.000001000.00000 83 D9 0.00177 0.00098 0.000001000.00000 84 D10 0.19215 -0.11082 0.000001000.00000 85 D11 0.10398 -0.02423 0.000001000.00000 86 D12 -0.18767 0.11752 0.000001000.00000 87 D13 0.00271 0.00572 0.000001000.00000 88 D14 -0.08547 0.09231 0.000001000.00000 89 D15 -0.09732 0.02700 0.000001000.00000 90 D16 0.09306 -0.08480 0.000001000.00000 91 D17 0.00488 0.00179 0.000001000.00000 92 D18 -0.14283 -0.00803 0.000001000.00000 93 D19 -0.07369 -0.01747 0.000001000.00000 94 D20 0.00694 -0.01191 0.000001000.00000 95 D21 -0.08284 0.01180 0.000001000.00000 96 D22 -0.01370 0.00236 0.000001000.00000 97 D23 0.06693 0.00791 0.000001000.00000 98 D24 -0.01447 0.00854 0.000001000.00000 99 D25 0.05467 -0.00090 0.000001000.00000 100 D26 0.13530 0.00466 0.000001000.00000 101 D27 0.09676 -0.00578 0.000001000.00000 102 D28 -0.00904 -0.04406 0.000001000.00000 103 D29 -0.03176 0.10567 0.000001000.00000 104 D30 -0.13755 0.06739 0.000001000.00000 105 D31 0.03565 -0.01347 0.000001000.00000 106 D32 -0.07014 -0.05176 0.000001000.00000 107 D33 0.07016 -0.01167 0.000001000.00000 108 D34 0.00167 -0.00286 0.000001000.00000 109 D35 -0.07839 -0.00901 0.000001000.00000 110 D36 0.13277 0.00827 0.000001000.00000 111 D37 0.06428 0.01708 0.000001000.00000 112 D38 -0.01578 0.01093 0.000001000.00000 113 D39 0.00167 -0.00907 0.000001000.00000 114 D40 -0.06683 -0.00026 0.000001000.00000 115 D41 -0.14689 -0.00641 0.000001000.00000 116 D42 -0.17457 0.01962 0.000001000.00000 117 D43 -0.07988 0.05387 0.000001000.00000 118 D44 -0.07070 0.01892 0.000001000.00000 119 D45 -0.07407 0.05083 0.000001000.00000 120 D46 0.01565 -0.04909 0.000001000.00000 121 D47 0.01227 -0.01718 0.000001000.00000 122 D48 -0.07563 0.12290 0.000001000.00000 123 D49 -0.07901 0.15481 0.000001000.00000 124 D50 0.03071 0.01157 0.000001000.00000 125 D51 0.03277 -0.01020 0.000001000.00000 126 D52 0.05181 -0.01225 0.000001000.00000 127 D53 0.03313 -0.07853 0.000001000.00000 128 D54 0.03519 -0.10030 0.000001000.00000 129 D55 0.05423 -0.10236 0.000001000.00000 130 D56 -0.05854 0.08667 0.000001000.00000 131 D57 -0.05648 0.06490 0.000001000.00000 132 D58 -0.03744 0.06285 0.000001000.00000 133 D59 0.05844 -0.00959 0.000001000.00000 134 D60 0.06586 -0.05328 0.000001000.00000 135 D61 -0.01732 0.04926 0.000001000.00000 136 D62 -0.00990 0.00557 0.000001000.00000 137 D63 0.08038 -0.12934 0.000001000.00000 138 D64 0.08780 -0.17303 0.000001000.00000 139 D65 -0.06187 0.01494 0.000001000.00000 140 D66 -0.04434 0.01600 0.000001000.00000 141 D67 -0.04290 -0.00487 0.000001000.00000 142 D68 -0.07825 0.11613 0.000001000.00000 143 D69 -0.06072 0.11719 0.000001000.00000 144 D70 -0.05928 0.09632 0.000001000.00000 145 D71 0.01885 -0.05508 0.000001000.00000 146 D72 0.03638 -0.05402 0.000001000.00000 147 D73 0.03782 -0.07489 0.000001000.00000 148 D74 0.00703 -0.00033 0.000001000.00000 149 D75 0.01549 -0.02827 0.000001000.00000 150 D76 -0.00634 0.03937 0.000001000.00000 151 D77 0.00212 0.01142 0.000001000.00000 152 D78 0.01068 -0.01264 0.000001000.00000 153 D79 -0.01326 -0.00772 0.000001000.00000 154 D80 0.01539 0.01504 0.000001000.00000 155 D81 0.01167 -0.04273 0.000001000.00000 156 D82 -0.01227 -0.03781 0.000001000.00000 157 D83 0.01637 -0.01504 0.000001000.00000 158 D84 0.04013 -0.01816 0.000001000.00000 159 D85 0.01619 -0.01324 0.000001000.00000 160 D86 0.04483 0.00953 0.000001000.00000 RFO step: Lambda0=1.564612523D-03 Lambda=-5.97524303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02642434 RMS(Int)= 0.00092222 Iteration 2 RMS(Cart)= 0.00112938 RMS(Int)= 0.00029032 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00029032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79761 0.00120 0.00000 0.00339 0.00339 2.80100 R2 2.61316 0.00545 0.00000 0.01446 0.01454 2.62770 R3 2.25499 -0.00089 0.00000 -0.00149 -0.00149 2.25350 R4 2.65121 -0.01254 0.00000 -0.05411 -0.05404 2.59717 R5 2.01289 -0.00045 0.00000 -0.00125 -0.00125 2.01164 R6 4.08002 -0.00326 0.00000 0.08614 0.08613 4.16615 R7 2.79504 0.00118 0.00000 0.00440 0.00436 2.79940 R8 2.01343 -0.00052 0.00000 -0.00119 -0.00119 2.01224 R9 4.10845 -0.00360 0.00000 0.07220 0.07230 4.18075 R10 2.61628 0.00551 0.00000 0.01291 0.01296 2.62924 R11 2.25508 -0.00073 0.00000 -0.00132 -0.00132 2.25376 R12 2.62906 -0.00746 0.00000 -0.02678 -0.02686 2.60221 R13 2.03152 -0.00079 0.00000 -0.00228 -0.00228 2.02924 R14 2.86737 -0.00130 0.00000 -0.00101 -0.00102 2.86635 R15 2.63590 -0.00872 0.00000 -0.02935 -0.02949 2.60640 R16 2.03218 -0.00083 0.00000 -0.00230 -0.00230 2.02988 R17 2.87018 -0.00093 0.00000 -0.00081 -0.00075 2.86943 R18 2.65412 -0.02059 0.00000 -0.00901 -0.00923 2.64489 R19 2.02639 -0.00038 0.00000 0.00048 0.00048 2.02687 R20 2.02608 -0.00052 0.00000 0.00026 0.00026 2.02634 R21 2.04440 -0.00053 0.00000 -0.00034 -0.00034 2.04407 R22 2.05078 -0.00018 0.00000 0.00000 0.00000 2.05078 R23 3.02069 -0.02264 0.00000 -0.06147 -0.06140 2.95929 R24 2.05007 -0.00006 0.00000 0.00022 0.00022 2.05028 R25 2.04502 -0.00074 0.00000 -0.00077 -0.00077 2.04425 A1 1.85086 0.00049 0.00000 0.00398 0.00280 1.85366 A2 2.28836 0.00041 0.00000 0.00118 0.00169 2.29006 A3 2.14396 -0.00090 0.00000 -0.00512 -0.00459 2.13937 A4 1.87107 0.00251 0.00000 0.01300 0.01248 1.88354 A5 2.10216 -0.00167 0.00000 -0.00494 -0.00460 2.09757 A6 1.67082 0.00082 0.00000 0.01468 0.01477 1.68559 A7 2.23515 -0.00164 0.00000 -0.00934 -0.00912 2.22603 A8 1.87836 -0.00153 0.00000 -0.00369 -0.00375 1.87461 A9 1.53520 0.00229 0.00000 -0.00652 -0.00676 1.52844 A10 1.87214 0.00229 0.00000 0.01293 0.01239 1.88452 A11 2.23450 -0.00154 0.00000 -0.01010 -0.00990 2.22460 A12 1.88713 -0.00143 0.00000 0.00061 0.00056 1.88769 A13 2.10711 -0.00149 0.00000 -0.00569 -0.00534 2.10177 A14 1.62391 0.00106 0.00000 0.01884 0.01878 1.64268 A15 1.55403 0.00197 0.00000 -0.00972 -0.00989 1.54414 A16 1.84921 0.00064 0.00000 0.00464 0.00343 1.85263 A17 2.29056 0.00037 0.00000 0.00001 0.00057 2.29112 A18 2.14342 -0.00101 0.00000 -0.00466 -0.00409 2.13933 A19 1.93643 -0.00542 0.00000 -0.00348 -0.00541 1.93102 A20 1.72542 0.00032 0.00000 -0.00965 -0.00949 1.71592 A21 1.70412 -0.00062 0.00000 -0.00504 -0.00509 1.69904 A22 1.65862 0.00270 0.00000 -0.00472 -0.00480 1.65383 A23 2.07725 0.00096 0.00000 0.00664 0.00648 2.08373 A24 2.08219 -0.00103 0.00000 -0.00110 -0.00120 2.08099 A25 2.04292 -0.00095 0.00000 0.00269 0.00273 2.04565 A26 1.72135 0.00031 0.00000 -0.01347 -0.01339 1.70796 A27 1.71670 -0.00084 0.00000 -0.00558 -0.00556 1.71114 A28 1.63152 0.00293 0.00000 -0.00509 -0.00518 1.62634 A29 2.07202 0.00079 0.00000 0.00670 0.00651 2.07852 A30 2.10583 -0.00083 0.00000 -0.00032 -0.00043 2.10540 A31 2.03226 -0.00095 0.00000 0.00340 0.00338 2.03565 A32 2.07114 0.00066 0.00000 0.00447 0.00442 2.07556 A33 2.08662 0.00045 0.00000 0.00279 0.00282 2.08945 A34 2.08957 -0.00085 0.00000 -0.00729 -0.00729 2.08228 A35 2.06666 0.00027 0.00000 0.00313 0.00312 2.06978 A36 2.09485 0.00071 0.00000 0.00177 0.00170 2.09655 A37 2.09141 -0.00085 0.00000 -0.00864 -0.00868 2.08273 A38 1.93692 0.00084 0.00000 0.00150 0.00157 1.93849 A39 1.85604 0.00159 0.00000 0.00402 0.00407 1.86011 A40 1.95422 -0.00035 0.00000 0.00885 0.00872 1.96294 A41 1.86374 0.00063 0.00000 0.00014 0.00007 1.86381 A42 1.94604 -0.00104 0.00000 -0.00794 -0.00786 1.93818 A43 1.90202 -0.00154 0.00000 -0.00662 -0.00668 1.89535 A44 1.95160 -0.00066 0.00000 0.00788 0.00779 1.95940 A45 1.87313 0.00187 0.00000 0.00352 0.00357 1.87670 A46 1.92585 0.00081 0.00000 0.00272 0.00277 1.92862 A47 1.90498 -0.00165 0.00000 -0.00678 -0.00684 1.89814 A48 1.94529 -0.00079 0.00000 -0.00740 -0.00734 1.93795 A49 1.85907 0.00055 0.00000 -0.00008 -0.00014 1.85893 D1 -0.15418 0.00046 0.00000 0.05401 0.05450 -0.09968 D2 -2.92114 0.00265 0.00000 0.05887 0.05922 -2.86192 D3 1.77375 -0.00031 0.00000 0.05836 0.05897 1.83272 D4 2.98468 0.00061 0.00000 0.07227 0.07247 3.05715 D5 0.21771 0.00280 0.00000 0.07713 0.07720 0.29492 D6 -1.37058 -0.00017 0.00000 0.07662 0.07695 -1.29363 D7 0.27703 -0.00223 0.00000 -0.09737 -0.09701 0.18002 D8 -2.86210 -0.00236 0.00000 -0.11376 -0.11307 -2.97518 D9 -0.01381 0.00008 0.00000 0.00203 0.00200 -0.01181 D10 -2.75872 0.00226 0.00000 0.01008 0.00992 -2.74880 D11 1.71791 0.00162 0.00000 0.02819 0.02803 1.74594 D12 2.71551 -0.00222 0.00000 -0.00145 -0.00132 2.71419 D13 -0.02940 -0.00004 0.00000 0.00660 0.00660 -0.02280 D14 -1.83596 -0.00068 0.00000 0.02472 0.02471 -1.81125 D15 -1.79417 -0.00123 0.00000 -0.01804 -0.01799 -1.81216 D16 1.74411 0.00095 0.00000 -0.00998 -0.01006 1.73404 D17 -0.06245 0.00030 0.00000 0.00813 0.00805 -0.05441 D18 -0.89217 -0.00265 0.00000 -0.02135 -0.02097 -0.91314 D19 1.21789 -0.00197 0.00000 -0.01936 -0.01902 1.19887 D20 -3.01671 -0.00249 0.00000 -0.01769 -0.01735 -3.03406 D21 1.02957 0.00001 0.00000 -0.00273 -0.00286 1.02670 D22 3.13963 0.00070 0.00000 -0.00074 -0.00092 3.13871 D23 -1.09498 0.00018 0.00000 0.00093 0.00076 -1.09422 D24 -2.99351 -0.00121 0.00000 -0.01602 -0.01592 -3.00943 D25 -0.88345 -0.00052 0.00000 -0.01403 -0.01397 -0.89742 D26 1.16513 -0.00104 0.00000 -0.01236 -0.01230 1.15283 D27 0.17670 -0.00059 0.00000 -0.05718 -0.05766 0.11905 D28 -2.96606 -0.00064 0.00000 -0.07158 -0.07174 -3.03781 D29 2.95639 -0.00268 0.00000 -0.06617 -0.06656 2.88983 D30 -0.18637 -0.00272 0.00000 -0.08056 -0.08065 -0.26702 D31 -1.74393 0.00016 0.00000 -0.06663 -0.06733 -1.81126 D32 1.39649 0.00012 0.00000 -0.08102 -0.08142 1.31507 D33 -0.92781 0.00016 0.00000 -0.00725 -0.00717 -0.93498 D34 -3.04106 -0.00076 0.00000 -0.01043 -0.01028 -3.05134 D35 1.17927 -0.00021 0.00000 -0.01137 -0.01128 1.16799 D36 0.97944 0.00275 0.00000 0.01352 0.01314 0.99257 D37 -1.13381 0.00183 0.00000 0.01034 0.01002 -1.12379 D38 3.08652 0.00238 0.00000 0.00940 0.00903 3.09554 D39 3.08643 0.00137 0.00000 0.00755 0.00741 3.09385 D40 0.97318 0.00045 0.00000 0.00437 0.00430 0.97748 D41 -1.08967 0.00100 0.00000 0.00342 0.00330 -1.08637 D42 -0.28538 0.00230 0.00000 0.09879 0.09838 -0.18700 D43 2.85726 0.00234 0.00000 0.11166 0.11094 2.96820 D44 1.12617 0.00117 0.00000 0.00133 0.00133 1.12750 D45 -1.75326 0.00075 0.00000 0.01853 0.01859 -1.73467 D46 2.93965 0.00092 0.00000 -0.00854 -0.00861 2.93104 D47 0.06022 0.00050 0.00000 0.00866 0.00865 0.06887 D48 -0.63504 -0.00192 0.00000 0.01298 0.01296 -0.62209 D49 2.76871 -0.00234 0.00000 0.03018 0.03021 2.79893 D50 1.07012 -0.00140 0.00000 -0.01004 -0.01015 1.05997 D51 3.09065 0.00068 0.00000 -0.00683 -0.00693 3.08371 D52 -1.11684 -0.00041 0.00000 -0.00742 -0.00759 -1.12443 D53 2.86960 0.00035 0.00000 -0.02437 -0.02432 2.84528 D54 -1.39306 0.00243 0.00000 -0.02116 -0.02111 -1.41417 D55 0.68264 0.00134 0.00000 -0.02175 -0.02177 0.66087 D56 -0.69673 -0.00197 0.00000 -0.00227 -0.00228 -0.69901 D57 1.32380 0.00011 0.00000 0.00094 0.00093 1.32473 D58 -2.88369 -0.00098 0.00000 0.00035 0.00027 -2.88342 D59 -1.10772 -0.00161 0.00000 -0.01564 -0.01559 -1.12330 D60 1.74877 -0.00076 0.00000 -0.01697 -0.01695 1.73182 D61 -2.93200 -0.00105 0.00000 -0.00290 -0.00280 -2.93481 D62 -0.07552 -0.00020 0.00000 -0.00423 -0.00416 -0.07969 D63 0.62505 0.00185 0.00000 -0.03020 -0.03016 0.59489 D64 -2.80165 0.00271 0.00000 -0.03153 -0.03152 -2.83317 D65 1.28062 0.00049 0.00000 -0.00272 -0.00260 1.27801 D66 -2.91398 -0.00073 0.00000 -0.00417 -0.00411 -2.91809 D67 -0.89508 0.00140 0.00000 -0.00087 -0.00081 -0.89588 D68 -0.50248 -0.00153 0.00000 0.01636 0.01642 -0.48606 D69 1.58611 -0.00276 0.00000 0.01491 0.01491 1.60102 D70 -2.67817 -0.00063 0.00000 0.01822 0.01821 -2.65996 D71 3.04553 0.00091 0.00000 -0.01112 -0.01104 3.03449 D72 -1.14906 -0.00031 0.00000 -0.01257 -0.01255 -1.16162 D73 0.86984 0.00181 0.00000 -0.00926 -0.00925 0.86059 D74 -0.03677 0.00042 0.00000 0.01470 0.01470 -0.02207 D75 2.84319 0.00108 0.00000 -0.00086 -0.00083 2.84236 D76 -2.89276 -0.00065 0.00000 0.01435 0.01438 -2.87838 D77 -0.01280 0.00001 0.00000 -0.00122 -0.00115 -0.01395 D78 -0.12130 0.00041 0.00000 0.00709 0.00710 -0.11420 D79 -2.19106 -0.00043 0.00000 0.00227 0.00234 -2.18872 D80 2.04353 0.00039 0.00000 0.01099 0.01100 2.05453 D81 -2.30322 0.00037 0.00000 0.00445 0.00445 -2.29877 D82 1.91020 -0.00048 0.00000 -0.00037 -0.00031 1.90989 D83 -0.13839 0.00035 0.00000 0.00835 0.00835 -0.13004 D84 1.92703 0.00118 0.00000 0.01313 0.01306 1.94010 D85 -0.14273 0.00033 0.00000 0.00831 0.00830 -0.13443 D86 -2.19132 0.00116 0.00000 0.01703 0.01696 -2.17436 Item Value Threshold Converged? Maximum Force 0.022638 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.202943 0.001800 NO RMS Displacement 0.026338 0.001200 NO Predicted change in Energy=-2.551399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350670 1.143183 0.101344 2 6 0 0.268810 0.730394 -0.823951 3 6 0 0.245706 -0.643261 -0.861495 4 6 0 1.321970 -1.142999 0.025301 5 8 0 1.837973 -0.026050 0.674899 6 1 0 -0.087713 1.405654 -1.565643 7 1 0 -0.150371 -1.263536 -1.631068 8 8 0 1.777939 2.221234 0.379377 9 8 0 1.726935 -2.246671 0.226033 10 6 0 -1.385760 -1.341687 0.459507 11 6 0 -1.411595 1.383857 0.444756 12 6 0 -1.042081 0.727305 1.600059 13 6 0 -1.015487 -0.672051 1.604363 14 1 0 -1.188128 -2.393959 0.377236 15 1 0 -1.251397 2.443531 0.372239 16 1 0 -0.535361 1.264422 2.377973 17 1 0 -0.478257 -1.184837 2.377828 18 6 0 -2.497353 -0.775305 -0.403209 19 1 0 -2.485579 -1.215685 -1.391108 20 1 0 -3.431929 -1.072648 0.061413 21 6 0 -2.454919 0.788036 -0.483753 22 1 0 -3.421273 1.179187 -0.183244 23 1 0 -2.291431 1.120199 -1.500199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482224 0.000000 3 C 2.310712 1.374362 0.000000 4 C 2.287626 2.310839 1.481381 0.000000 5 O 1.390517 2.298050 2.297123 1.391334 0.000000 6 H 2.217360 1.064515 2.192042 3.318726 3.282998 7 H 3.323654 2.191554 1.064829 2.219432 3.286696 8 O 1.192500 2.438867 3.477476 3.413406 2.267427 9 O 3.412951 3.477285 2.438786 1.192637 2.268252 10 C 3.713612 2.945910 2.212357 2.749512 3.488517 11 C 2.793915 2.204629 2.926114 3.746107 3.549718 12 C 2.853832 2.755770 3.097756 3.400975 3.117399 13 C 3.339587 3.084311 2.769818 2.859883 3.069765 14 H 4.362681 3.650630 2.579782 2.826544 3.853944 15 H 2.921479 2.583938 3.645778 4.427841 3.966691 16 H 2.958860 3.344278 3.839724 3.844531 3.193509 17 H 3.734573 3.804945 3.363130 2.962592 3.099625 18 C 4.329255 3.177390 2.784211 3.860835 4.529763 19 H 4.744310 3.419875 2.840435 4.063118 4.937278 20 H 5.271125 4.210736 3.815905 4.754557 5.407736 21 C 3.866649 2.745497 3.079720 4.272344 4.520413 22 H 4.780557 3.772086 4.150671 5.285299 5.463394 23 H 3.978739 2.676582 3.155122 4.528342 4.805926 6 7 8 9 10 6 H 0.000000 7 H 2.670727 0.000000 8 O 2.815837 4.461379 0.000000 9 O 4.454495 2.817739 4.470827 0.000000 10 C 3.651580 2.429568 4.765482 3.249981 0.000000 11 C 2.407248 3.592830 3.298272 4.804054 2.725706 12 C 3.375299 3.898561 3.416782 4.289513 2.387405 13 C 3.902122 3.400926 4.204155 3.449652 1.377030 14 H 4.407125 2.527465 5.486125 2.922695 1.073826 15 H 2.487315 4.355209 3.037489 5.557861 3.788607 16 H 3.971454 4.755125 3.203316 4.698575 3.345967 17 H 4.734357 4.023053 4.548137 3.258924 2.127939 18 C 3.451695 2.693387 5.279187 4.517241 1.516808 19 H 3.556914 2.347992 5.755399 4.628536 2.156444 20 H 4.469125 3.697237 6.171993 5.293327 2.101825 21 C 2.674996 3.291842 4.551499 5.215471 2.562920 22 H 3.615928 4.331500 5.332374 6.197423 3.303217 23 H 2.223092 3.206784 4.615719 5.519325 3.274381 11 12 13 14 15 11 C 0.000000 12 C 1.379249 0.000000 13 C 2.393396 1.399615 0.000000 14 H 3.785022 3.355430 2.121465 0.000000 15 H 1.074165 2.120563 3.358665 4.837906 0.000000 16 H 2.125883 1.072572 2.139841 4.220522 2.434333 17 H 3.347548 2.139886 1.072295 2.443003 4.217249 18 C 2.561230 2.896332 2.497385 2.223332 3.537602 19 H 3.358788 3.847853 3.380762 2.489728 4.245286 20 H 3.203611 3.364319 2.894886 2.623023 4.149078 21 C 1.518439 2.518347 2.926439 3.531452 2.218525 22 H 2.115438 3.007477 3.522843 4.250699 2.572059 23 H 2.150925 3.365538 3.805062 4.134168 2.517718 16 17 18 19 20 16 H 0.000000 17 H 2.449925 0.000000 18 C 3.967981 3.461017 0.000000 19 H 4.915308 4.270266 1.081673 0.000000 20 H 4.383886 3.755336 1.085228 1.739499 0.000000 21 C 3.478667 3.998508 1.565989 2.199802 2.171152 22 H 3.859480 4.561693 2.173028 2.840752 2.265112 23 H 4.259672 4.862087 2.199711 2.346476 2.923688 21 22 23 21 C 0.000000 22 H 1.084963 0.000000 23 H 1.081769 1.736201 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.469801 1.131856 -0.214655 2 6 0 0.341519 0.692824 -1.069767 3 6 0 0.321193 -0.681388 -1.070361 4 6 0 1.444987 -1.155586 -0.229698 5 8 0 1.991069 -0.021001 0.362180 6 1 0 -0.056425 1.347758 -1.808614 7 1 0 -0.113257 -1.322355 -1.801304 8 8 0 1.907574 2.217677 0.012069 9 8 0 1.863903 -2.252805 -0.022328 10 6 0 -1.234998 -1.348467 0.353647 11 6 0 -1.271006 1.375704 0.269571 12 6 0 -0.838074 0.750293 1.420117 13 6 0 -0.806451 -0.648416 1.459308 14 1 0 -1.038403 -2.402117 0.288265 15 1 0 -1.118573 2.433453 0.161118 16 1 0 -0.292407 1.308576 2.155629 17 1 0 -0.226924 -1.139730 2.215994 18 6 0 -2.393015 -0.807092 -0.462819 19 1 0 -2.432475 -1.273081 -1.438172 20 1 0 -3.300420 -1.094138 0.058660 21 6 0 -2.360347 0.753698 -0.586060 22 1 0 -3.310626 1.150562 -0.244573 23 1 0 -2.252505 1.059557 -1.618070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392744 0.8937443 0.6718873 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8134975470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001098 0.003605 0.000766 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609778579 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0020 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 -0.001488848 0.003292449 -0.000327451 2 6 -0.001421331 0.000667524 0.001873530 3 6 -0.001334109 -0.001045271 0.001786444 4 6 -0.001672494 -0.003114782 -0.000770554 5 8 0.002834698 -0.000003700 0.000121174 6 1 0.001496622 -0.000885680 -0.001750519 7 1 0.001681263 0.000953050 -0.001828648 8 8 -0.000690159 -0.001034183 0.000021250 9 8 -0.000766497 0.000960776 0.000252134 10 6 0.003060405 0.003798555 0.001639971 11 6 0.003938753 -0.004312558 0.002054324 12 6 -0.000237168 -0.003856213 -0.003830566 13 6 0.000822041 0.004571969 -0.003499332 14 1 -0.001148767 -0.000199509 0.000778167 15 1 -0.000730323 0.000032908 0.000541670 16 1 -0.001447081 0.000133193 0.000503471 17 1 -0.001191179 -0.000097418 0.000570588 18 6 -0.001186610 0.002124588 0.000702652 19 1 0.000812286 0.000337641 -0.000099881 20 1 -0.000037396 0.000154700 -0.000259860 21 6 -0.001260861 -0.001985112 0.000781372 22 1 0.000127020 -0.000480568 0.000702343 23 1 -0.000160268 -0.000012356 0.000037723 ------------------------------------------------------------------- Cartesian Forces: Max 0.004571969 RMS 0.001752797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005466498 RMS 0.000871952 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07685 0.00308 0.00451 0.00531 0.00866 Eigenvalues --- 0.01005 0.01222 0.01739 0.02249 0.02288 Eigenvalues --- 0.02666 0.03026 0.03219 0.03421 0.04175 Eigenvalues --- 0.04705 0.04883 0.05320 0.06128 0.07055 Eigenvalues --- 0.07120 0.07363 0.07830 0.08310 0.08446 Eigenvalues --- 0.08890 0.09732 0.10214 0.11012 0.11761 Eigenvalues --- 0.12296 0.13633 0.14031 0.14603 0.15454 Eigenvalues --- 0.15611 0.17788 0.19965 0.23303 0.23884 Eigenvalues --- 0.24997 0.25817 0.26708 0.28340 0.28516 Eigenvalues --- 0.29322 0.30281 0.35484 0.35510 0.35782 Eigenvalues --- 0.35785 0.35800 0.35806 0.35959 0.36023 Eigenvalues --- 0.36249 0.37107 0.37160 0.37495 0.58439 Eigenvalues --- 0.65625 1.10359 1.146121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52264 0.49032 0.29581 -0.17429 -0.16332 D49 D2 D29 D48 D12 1 0.14596 -0.13366 0.13015 0.12884 0.12811 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00403 -0.00356 -0.00342 -0.07685 2 R2 0.06847 0.02670 0.00036 0.00308 3 R3 -0.00063 0.00489 -0.00035 0.00451 4 R4 0.01866 -0.17429 0.00054 0.00531 5 R5 0.00346 -0.00278 0.00106 0.00866 6 R6 -0.33947 0.52264 0.00009 0.01005 7 R7 0.00294 -0.00272 0.00099 0.01222 8 R8 0.00339 -0.00244 -0.00032 0.01739 9 R9 -0.33540 0.49032 -0.00024 0.02249 10 R10 0.06752 0.02366 -0.00038 0.02288 11 R11 -0.00066 0.00488 0.00002 0.02666 12 R12 0.02540 -0.11751 -0.00039 0.03026 13 R13 0.00119 -0.00424 0.00024 0.03219 14 R14 0.00756 0.00355 -0.00013 0.03421 15 R15 0.02497 -0.12182 -0.00029 0.04175 16 R16 0.00112 -0.00336 -0.00065 0.04705 17 R17 0.01081 -0.00085 0.00008 0.04883 18 R18 -0.25542 0.29581 0.00073 0.05320 19 R19 -0.00032 0.00515 0.00051 0.06128 20 R20 -0.00026 0.00531 -0.00006 0.07055 21 R21 0.00047 0.00276 -0.00002 0.07120 22 R22 -0.00073 0.00296 0.00003 0.07363 23 R23 -0.25881 0.04487 -0.00005 0.07830 24 R24 -0.00067 0.00294 -0.00014 0.08310 25 R25 0.00046 0.00274 0.00060 0.08446 26 A1 -0.06988 -0.01237 0.00024 0.08890 27 A2 0.00677 0.00872 0.00066 0.09732 28 A3 0.06168 0.00319 -0.00256 0.10214 29 A4 0.02773 0.03013 -0.00012 0.11012 30 A5 -0.13500 -0.00673 0.00037 0.11761 31 A6 0.06682 -0.04678 -0.00058 0.12296 32 A7 0.04968 0.02619 0.00287 0.13633 33 A8 0.02226 0.00755 -0.00089 0.14031 34 A9 0.03487 -0.08029 0.00040 0.14603 35 A10 0.03033 0.03006 0.00024 0.15454 36 A11 0.04899 0.02862 0.00005 0.15611 37 A12 0.02858 0.01050 0.00118 0.17788 38 A13 -0.13593 -0.01145 -0.00008 0.19965 39 A14 0.06610 -0.04847 0.00151 0.23303 40 A15 0.02772 -0.07948 -0.00211 0.23884 41 A16 -0.07132 -0.01182 -0.00001 0.24997 42 A17 0.00745 0.00678 0.00007 0.25817 43 A18 0.06245 0.00457 0.00080 0.26708 44 A19 0.04253 -0.03832 0.00008 0.28340 45 A20 0.01325 -0.04569 0.00096 0.28516 46 A21 0.05165 -0.03711 -0.00008 0.29322 47 A22 0.03004 -0.06791 -0.00128 0.30281 48 A23 0.05091 0.00970 0.00155 0.35484 49 A24 -0.15377 0.02680 0.00002 0.35510 50 A25 0.06443 0.02433 -0.00018 0.35782 51 A26 0.01568 -0.04418 0.00036 0.35785 52 A27 0.04151 -0.02847 -0.00095 0.35800 53 A28 0.04075 -0.07772 -0.00089 0.35806 54 A29 0.05343 0.00672 0.00366 0.35959 55 A30 -0.15729 0.02689 0.00006 0.36023 56 A31 0.06598 0.02343 -0.00534 0.36249 57 A32 0.05336 0.00605 0.00003 0.37107 58 A33 -0.00749 0.00339 -0.00147 0.37160 59 A34 -0.04276 -0.02013 -0.00460 0.37495 60 A35 0.05374 0.00560 0.00007 0.58439 61 A36 -0.00932 0.00804 0.00252 0.65625 62 A37 -0.04209 -0.01722 -0.00005 1.10359 63 A38 -0.00452 0.00657 -0.00103 1.14612 64 A39 0.00466 -0.01825 0.000001000.00000 65 A40 0.04833 0.03388 0.000001000.00000 66 A41 0.00060 -0.01097 0.000001000.00000 67 A42 -0.04057 -0.00337 0.000001000.00000 68 A43 -0.00908 -0.01145 0.000001000.00000 69 A44 0.05222 0.02654 0.000001000.00000 70 A45 -0.00187 -0.01689 0.000001000.00000 71 A46 -0.00122 0.00890 0.000001000.00000 72 A47 -0.00967 -0.00681 0.000001000.00000 73 A48 -0.04276 -0.00276 0.000001000.00000 74 A49 0.00181 -0.01190 0.000001000.00000 75 D1 -0.11372 -0.00942 0.000001000.00000 76 D2 0.00575 -0.13366 0.000001000.00000 77 D3 -0.05686 -0.01208 0.000001000.00000 78 D4 -0.00526 0.02572 0.000001000.00000 79 D5 0.11421 -0.09852 0.000001000.00000 80 D6 0.05160 0.02306 0.000001000.00000 81 D7 0.19402 0.00794 0.000001000.00000 82 D8 0.09674 -0.02335 0.000001000.00000 83 D9 0.00136 0.00119 0.000001000.00000 84 D10 0.18567 -0.12167 0.000001000.00000 85 D11 0.09879 -0.03725 0.000001000.00000 86 D12 -0.18238 0.12811 0.000001000.00000 87 D13 0.00193 0.00525 0.000001000.00000 88 D14 -0.08495 0.08967 0.000001000.00000 89 D15 -0.09377 0.03871 0.000001000.00000 90 D16 0.09054 -0.08415 0.000001000.00000 91 D17 0.00367 0.00027 0.000001000.00000 92 D18 -0.14264 -0.00397 0.000001000.00000 93 D19 -0.07301 -0.01493 0.000001000.00000 94 D20 0.00754 -0.00955 0.000001000.00000 95 D21 -0.08191 0.01250 0.000001000.00000 96 D22 -0.01228 0.00153 0.000001000.00000 97 D23 0.06828 0.00692 0.000001000.00000 98 D24 -0.01171 0.01238 0.000001000.00000 99 D25 0.05792 0.00141 0.000001000.00000 100 D26 0.13847 0.00679 0.000001000.00000 101 D27 0.11032 0.00747 0.000001000.00000 102 D28 0.00230 -0.02884 0.000001000.00000 103 D29 -0.01139 0.13015 0.000001000.00000 104 D30 -0.11941 0.09385 0.000001000.00000 105 D31 0.04901 0.00837 0.000001000.00000 106 D32 -0.05901 -0.02794 0.000001000.00000 107 D33 0.07143 -0.01050 0.000001000.00000 108 D34 0.00252 -0.00038 0.000001000.00000 109 D35 -0.07750 -0.00617 0.000001000.00000 110 D36 0.13452 0.00553 0.000001000.00000 111 D37 0.06560 0.01565 0.000001000.00000 112 D38 -0.01442 0.00986 0.000001000.00000 113 D39 0.00086 -0.01189 0.000001000.00000 114 D40 -0.06806 -0.00177 0.000001000.00000 115 D41 -0.14807 -0.00756 0.000001000.00000 116 D42 -0.19258 -0.00670 0.000001000.00000 117 D43 -0.09578 0.02564 0.000001000.00000 118 D44 -0.06832 0.02869 0.000001000.00000 119 D45 -0.07098 0.04581 0.000001000.00000 120 D46 0.01531 -0.04046 0.000001000.00000 121 D47 0.01265 -0.02334 0.000001000.00000 122 D48 -0.07305 0.12884 0.000001000.00000 123 D49 -0.07570 0.14596 0.000001000.00000 124 D50 0.03238 0.01056 0.000001000.00000 125 D51 0.03343 -0.00955 0.000001000.00000 126 D52 0.05276 -0.01591 0.000001000.00000 127 D53 0.03371 -0.07722 0.000001000.00000 128 D54 0.03476 -0.09734 0.000001000.00000 129 D55 0.05409 -0.10370 0.000001000.00000 130 D56 -0.05442 0.08501 0.000001000.00000 131 D57 -0.05337 0.06489 0.000001000.00000 132 D58 -0.03404 0.05853 0.000001000.00000 133 D59 0.05745 -0.00509 0.000001000.00000 134 D60 0.06259 -0.05004 0.000001000.00000 135 D61 -0.01584 0.05338 0.000001000.00000 136 D62 -0.01070 0.00843 0.000001000.00000 137 D63 0.07963 -0.11837 0.000001000.00000 138 D64 0.08477 -0.16332 0.000001000.00000 139 D65 -0.05966 0.01790 0.000001000.00000 140 D66 -0.04171 0.01432 0.000001000.00000 141 D67 -0.04126 -0.00474 0.000001000.00000 142 D68 -0.07597 0.11290 0.000001000.00000 143 D69 -0.05802 0.10933 0.000001000.00000 144 D70 -0.05757 0.09026 0.000001000.00000 145 D71 0.01837 -0.05118 0.000001000.00000 146 D72 0.03632 -0.05476 0.000001000.00000 147 D73 0.03676 -0.07382 0.000001000.00000 148 D74 0.00541 -0.01087 0.000001000.00000 149 D75 0.01323 -0.02376 0.000001000.00000 150 D76 -0.00550 0.03000 0.000001000.00000 151 D77 0.00232 0.01711 0.000001000.00000 152 D78 0.00839 -0.01224 0.000001000.00000 153 D79 -0.01498 -0.00308 0.000001000.00000 154 D80 0.01327 0.01709 0.000001000.00000 155 D81 0.00907 -0.04414 0.000001000.00000 156 D82 -0.01430 -0.03497 0.000001000.00000 157 D83 0.01394 -0.01480 0.000001000.00000 158 D84 0.03717 -0.02194 0.000001000.00000 159 D85 0.01380 -0.01277 0.000001000.00000 160 D86 0.04204 0.00740 0.000001000.00000 RFO step: Lambda0=1.517475265D-04 Lambda=-7.40582424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01400818 RMS(Int)= 0.00021989 Iteration 2 RMS(Cart)= 0.00027102 RMS(Int)= 0.00007222 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80100 -0.00060 0.00000 -0.00294 -0.00293 2.79807 R2 2.62770 0.00182 0.00000 0.00471 0.00470 2.63239 R3 2.25350 -0.00118 0.00000 -0.00234 -0.00234 2.25116 R4 2.59717 -0.00052 0.00000 -0.00049 -0.00053 2.59664 R5 2.01164 0.00016 0.00000 0.00053 0.00053 2.01217 R6 4.16615 -0.00059 0.00000 0.04178 0.04177 4.20791 R7 2.79940 -0.00075 0.00000 -0.00322 -0.00323 2.79618 R8 2.01224 0.00014 0.00000 0.00058 0.00058 2.01282 R9 4.18075 -0.00072 0.00000 0.02969 0.02967 4.21042 R10 2.62924 0.00189 0.00000 0.00428 0.00425 2.63349 R11 2.25376 -0.00111 0.00000 -0.00224 -0.00224 2.25151 R12 2.60221 -0.00305 0.00000 -0.01559 -0.01560 2.58660 R13 2.02924 -0.00008 0.00000 0.00019 0.00019 2.02943 R14 2.86635 -0.00052 0.00000 -0.00083 -0.00086 2.86549 R15 2.60640 -0.00404 0.00000 -0.02139 -0.02134 2.58506 R16 2.02988 -0.00011 0.00000 0.00004 0.00004 2.02992 R17 2.86943 -0.00054 0.00000 -0.00305 -0.00299 2.86644 R18 2.64489 -0.00547 0.00000 -0.01290 -0.01286 2.63203 R19 2.02687 -0.00025 0.00000 -0.00058 -0.00058 2.02629 R20 2.02634 -0.00014 0.00000 -0.00005 -0.00005 2.02629 R21 2.04407 -0.00004 0.00000 0.00016 0.00016 2.04423 R22 2.05078 -0.00012 0.00000 -0.00029 -0.00029 2.05049 R23 2.95929 -0.00406 0.00000 -0.00794 -0.00791 2.95138 R24 2.05028 -0.00009 0.00000 -0.00020 -0.00020 2.05008 R25 2.04425 -0.00006 0.00000 0.00011 0.00011 2.04436 A1 1.85366 -0.00042 0.00000 0.00028 -0.00001 1.85365 A2 2.29006 0.00021 0.00000 0.00156 0.00170 2.29176 A3 2.13937 0.00021 0.00000 -0.00193 -0.00179 2.13758 A4 1.88354 0.00066 0.00000 0.00266 0.00253 1.88607 A5 2.09757 -0.00020 0.00000 0.00335 0.00342 2.10098 A6 1.68559 -0.00068 0.00000 -0.00557 -0.00550 1.68009 A7 2.22603 -0.00060 0.00000 -0.00468 -0.00462 2.22141 A8 1.87461 -0.00065 0.00000 -0.00124 -0.00126 1.87334 A9 1.52844 0.00144 0.00000 0.00318 0.00318 1.53162 A10 1.88452 0.00064 0.00000 0.00311 0.00297 1.88749 A11 2.22460 -0.00055 0.00000 -0.00406 -0.00400 2.22060 A12 1.88769 -0.00080 0.00000 -0.00442 -0.00445 1.88324 A13 2.10177 -0.00020 0.00000 0.00245 0.00252 2.10429 A14 1.64268 -0.00062 0.00000 -0.00554 -0.00547 1.63722 A15 1.54414 0.00148 0.00000 0.00565 0.00564 1.54977 A16 1.85263 -0.00035 0.00000 0.00070 0.00035 1.85299 A17 2.29112 0.00018 0.00000 0.00090 0.00104 2.29216 A18 2.13933 0.00017 0.00000 -0.00178 -0.00165 2.13768 A19 1.93102 -0.00036 0.00000 0.00368 0.00319 1.93421 A20 1.71592 -0.00020 0.00000 -0.01367 -0.01357 1.70236 A21 1.69904 -0.00011 0.00000 0.00100 0.00095 1.69999 A22 1.65383 0.00119 0.00000 -0.00776 -0.00772 1.64610 A23 2.08373 0.00036 0.00000 0.00174 0.00173 2.08546 A24 2.08099 -0.00030 0.00000 0.00675 0.00650 2.08749 A25 2.04565 -0.00041 0.00000 -0.00020 -0.00018 2.04547 A26 1.70796 -0.00012 0.00000 -0.00775 -0.00774 1.70022 A27 1.71114 -0.00011 0.00000 -0.00020 -0.00022 1.71092 A28 1.62634 0.00121 0.00000 -0.00262 -0.00261 1.62373 A29 2.07852 0.00020 0.00000 0.00213 0.00211 2.08064 A30 2.10540 -0.00018 0.00000 0.00035 0.00030 2.10569 A31 2.03565 -0.00039 0.00000 0.00157 0.00157 2.03722 A32 2.07556 0.00059 0.00000 0.00525 0.00524 2.08080 A33 2.08945 -0.00022 0.00000 -0.00148 -0.00150 2.08794 A34 2.08228 -0.00016 0.00000 -0.00195 -0.00194 2.08034 A35 2.06978 0.00036 0.00000 0.00730 0.00715 2.07693 A36 2.09655 0.00001 0.00000 -0.00036 -0.00038 2.09618 A37 2.08273 -0.00013 0.00000 -0.00181 -0.00184 2.08089 A38 1.93849 0.00005 0.00000 -0.00328 -0.00322 1.93526 A39 1.86011 0.00022 0.00000 -0.00100 -0.00096 1.85915 A40 1.96294 -0.00042 0.00000 0.00259 0.00242 1.96536 A41 1.86381 0.00013 0.00000 0.00076 0.00074 1.86455 A42 1.93818 0.00026 0.00000 -0.00080 -0.00073 1.93745 A43 1.89535 -0.00023 0.00000 0.00177 0.00180 1.89715 A44 1.95940 -0.00041 0.00000 0.00134 0.00126 1.96066 A45 1.87670 0.00018 0.00000 -0.00440 -0.00438 1.87233 A46 1.92862 0.00008 0.00000 0.00000 0.00001 1.92863 A47 1.89814 -0.00026 0.00000 -0.00086 -0.00084 1.89730 A48 1.93795 0.00030 0.00000 0.00262 0.00265 1.94060 A49 1.85893 0.00013 0.00000 0.00101 0.00100 1.85992 D1 -0.09968 0.00038 0.00000 0.02593 0.02595 -0.07374 D2 -2.86192 0.00083 0.00000 0.02395 0.02396 -2.83796 D3 1.83272 -0.00042 0.00000 0.02307 0.02305 1.85578 D4 3.05715 0.00016 0.00000 0.03232 0.03233 3.08948 D5 0.29492 0.00061 0.00000 0.03034 0.03034 0.32526 D6 -1.29363 -0.00064 0.00000 0.02946 0.02944 -1.26419 D7 0.18002 -0.00082 0.00000 -0.04795 -0.04798 0.13204 D8 -2.97518 -0.00062 0.00000 -0.05362 -0.05363 -3.02881 D9 -0.01181 0.00007 0.00000 0.00406 0.00407 -0.00775 D10 -2.74880 0.00036 0.00000 -0.00085 -0.00083 -2.74963 D11 1.74594 -0.00069 0.00000 -0.00267 -0.00265 1.74328 D12 2.71419 -0.00028 0.00000 0.00870 0.00869 2.72287 D13 -0.02280 0.00001 0.00000 0.00379 0.00379 -0.01901 D14 -1.81125 -0.00103 0.00000 0.00197 0.00197 -1.80928 D15 -1.81216 0.00083 0.00000 0.00976 0.00975 -1.80240 D16 1.73404 0.00112 0.00000 0.00486 0.00486 1.73890 D17 -0.05441 0.00007 0.00000 0.00304 0.00303 -0.05137 D18 -0.91314 -0.00040 0.00000 -0.00432 -0.00426 -0.91740 D19 1.19887 -0.00026 0.00000 -0.00408 -0.00402 1.19485 D20 -3.03406 -0.00044 0.00000 -0.00300 -0.00294 -3.03700 D21 1.02670 -0.00011 0.00000 -0.00388 -0.00393 1.02277 D22 3.13871 0.00004 0.00000 -0.00364 -0.00369 3.13502 D23 -1.09422 -0.00015 0.00000 -0.00257 -0.00261 -1.09683 D24 -3.00943 -0.00035 0.00000 -0.00794 -0.00794 -3.01737 D25 -0.89742 -0.00020 0.00000 -0.00770 -0.00770 -0.90512 D26 1.15283 -0.00039 0.00000 -0.00663 -0.00662 1.14621 D27 0.11905 -0.00051 0.00000 -0.03262 -0.03263 0.08641 D28 -3.03781 -0.00032 0.00000 -0.04611 -0.04613 -3.08394 D29 2.88983 -0.00090 0.00000 -0.02993 -0.02993 2.85989 D30 -0.26702 -0.00071 0.00000 -0.04343 -0.04343 -0.31046 D31 -1.81126 0.00045 0.00000 -0.02643 -0.02641 -1.83767 D32 1.31507 0.00064 0.00000 -0.03993 -0.03991 1.27516 D33 -0.93498 0.00024 0.00000 -0.00228 -0.00221 -0.93718 D34 -3.05134 -0.00006 0.00000 -0.00106 -0.00103 -3.05237 D35 1.16799 0.00016 0.00000 0.00047 0.00047 1.16847 D36 0.99257 0.00053 0.00000 -0.00191 -0.00194 0.99063 D37 -1.12379 0.00023 0.00000 -0.00070 -0.00076 -1.12455 D38 3.09554 0.00045 0.00000 0.00083 0.00074 3.09628 D39 3.09385 0.00043 0.00000 0.00086 0.00089 3.09474 D40 0.97748 0.00013 0.00000 0.00207 0.00207 0.97955 D41 -1.08637 0.00034 0.00000 0.00360 0.00357 -1.08280 D42 -0.18700 0.00086 0.00000 0.05037 0.05039 -0.13661 D43 2.96820 0.00069 0.00000 0.06238 0.06238 3.03058 D44 1.12750 0.00089 0.00000 0.02147 0.02150 1.14899 D45 -1.73467 -0.00004 0.00000 0.00121 0.00118 -1.73349 D46 2.93104 0.00073 0.00000 0.01475 0.01479 2.94584 D47 0.06887 -0.00020 0.00000 -0.00551 -0.00552 0.06335 D48 -0.62209 -0.00031 0.00000 0.03702 0.03709 -0.58499 D49 2.79893 -0.00124 0.00000 0.01676 0.01678 2.81570 D50 1.05997 -0.00035 0.00000 -0.02099 -0.02102 1.03895 D51 3.08371 -0.00004 0.00000 -0.02236 -0.02236 3.06136 D52 -1.12443 -0.00042 0.00000 -0.01936 -0.01939 -1.14382 D53 2.84528 0.00006 0.00000 -0.04010 -0.04011 2.80516 D54 -1.41417 0.00036 0.00000 -0.04146 -0.04145 -1.45562 D55 0.66087 -0.00002 0.00000 -0.03846 -0.03848 0.62239 D56 -0.69901 -0.00079 0.00000 -0.01790 -0.01792 -0.71693 D57 1.32473 -0.00048 0.00000 -0.01927 -0.01926 1.30548 D58 -2.88342 -0.00086 0.00000 -0.01627 -0.01629 -2.89970 D59 -1.12330 -0.00069 0.00000 0.00528 0.00521 -1.11809 D60 1.73182 0.00013 0.00000 0.01204 0.01200 1.74382 D61 -2.93481 -0.00054 0.00000 0.00962 0.00959 -2.92521 D62 -0.07969 0.00028 0.00000 0.01639 0.01638 -0.06330 D63 0.59489 0.00062 0.00000 -0.00254 -0.00260 0.59230 D64 -2.83317 0.00145 0.00000 0.00423 0.00419 -2.82898 D65 1.27801 0.00025 0.00000 -0.00849 -0.00847 1.26954 D66 -2.91809 -0.00019 0.00000 -0.01161 -0.01160 -2.92969 D67 -0.89588 0.00011 0.00000 -0.01291 -0.01289 -0.90877 D68 -0.48606 -0.00031 0.00000 0.00217 0.00217 -0.48389 D69 1.60102 -0.00076 0.00000 -0.00095 -0.00096 1.60006 D70 -2.65996 -0.00046 0.00000 -0.00225 -0.00224 -2.66220 D71 3.03449 0.00070 0.00000 -0.00984 -0.00985 3.02464 D72 -1.16162 0.00025 0.00000 -0.01296 -0.01298 -1.17459 D73 0.86059 0.00055 0.00000 -0.01426 -0.01426 0.84633 D74 -0.02207 -0.00011 0.00000 -0.01667 -0.01671 -0.03878 D75 2.84236 0.00084 0.00000 0.00365 0.00365 2.84601 D76 -2.87838 -0.00091 0.00000 -0.02348 -0.02354 -2.90191 D77 -0.01395 0.00003 0.00000 -0.00316 -0.00318 -0.01713 D78 -0.11420 0.00016 0.00000 0.01703 0.01704 -0.09716 D79 -2.18872 0.00036 0.00000 0.02223 0.02225 -2.16647 D80 2.05453 0.00018 0.00000 0.02001 0.02002 2.07455 D81 -2.29877 0.00020 0.00000 0.02002 0.02003 -2.27874 D82 1.90989 0.00040 0.00000 0.02523 0.02524 1.93514 D83 -0.13004 0.00022 0.00000 0.02301 0.02301 -0.10703 D84 1.94010 0.00003 0.00000 0.01848 0.01846 1.95856 D85 -0.13443 0.00023 0.00000 0.02368 0.02368 -0.11075 D86 -2.17436 0.00005 0.00000 0.02146 0.02144 -2.15291 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.066935 0.001800 NO RMS Displacement 0.013992 0.001200 NO Predicted change in Energy=-3.122453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352996 1.143901 0.094645 2 6 0 0.276018 0.725853 -0.831503 3 6 0 0.253586 -0.647595 -0.866651 4 6 0 1.321378 -1.148915 0.026621 5 8 0 1.865284 -0.026891 0.648959 6 1 0 -0.083541 1.396012 -1.576750 7 1 0 -0.141797 -1.266123 -1.638410 8 8 0 1.758612 2.223563 0.392830 9 8 0 1.695826 -2.255349 0.261453 10 6 0 -1.391774 -1.340026 0.466602 11 6 0 -1.418856 1.384409 0.453813 12 6 0 -1.042587 0.726788 1.592788 13 6 0 -1.005750 -0.665533 1.593359 14 1 0 -1.198672 -2.393591 0.388950 15 1 0 -1.257992 2.444109 0.382882 16 1 0 -0.540769 1.263600 2.373662 17 1 0 -0.463114 -1.174588 2.365478 18 6 0 -2.493233 -0.771113 -0.406586 19 1 0 -2.461620 -1.203389 -1.397717 20 1 0 -3.432271 -1.079768 0.040988 21 6 0 -2.459926 0.788844 -0.474800 22 1 0 -3.426094 1.171452 -0.163283 23 1 0 -2.304334 1.132660 -1.488671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480675 0.000000 3 C 2.311332 1.374081 0.000000 4 C 2.294043 2.311690 1.479675 0.000000 5 O 1.393003 2.298730 2.297807 1.393584 0.000000 6 H 2.218279 1.064795 2.189572 3.319827 3.282736 7 H 3.323568 2.189437 1.065137 2.219673 3.285746 8 O 1.191263 2.437255 3.477779 3.420364 2.267493 9 O 3.420564 3.478214 2.436708 1.191450 2.268237 10 C 3.720486 2.955413 2.228056 2.755232 3.516534 11 C 2.805354 2.226730 2.944440 3.756208 3.579864 12 C 2.856087 2.759693 3.101263 3.399922 3.148740 13 C 3.329247 3.075523 2.763675 2.846726 3.089109 14 H 4.371667 3.659938 2.595012 2.833929 3.880297 15 H 2.931020 2.603905 3.661262 4.437329 3.991427 16 H 2.965568 3.351029 3.844905 3.846611 3.229406 17 H 3.718915 3.791923 3.352317 2.941992 3.112087 18 C 4.325736 3.176509 2.787818 3.857676 4.545846 19 H 4.721040 3.396650 2.821929 4.042621 4.929009 20 H 5.276965 4.215793 3.820487 4.754173 5.435280 21 C 3.871526 2.759818 3.095166 4.278387 4.542654 22 H 4.786125 3.788232 4.164577 5.287594 5.485841 23 H 3.985358 2.693617 3.177919 4.543950 4.826980 6 7 8 9 10 6 H 0.000000 7 H 2.663486 0.000000 8 O 2.820925 4.462667 0.000000 9 O 4.458427 2.822217 4.481278 0.000000 10 C 3.656866 2.449282 4.757052 3.226945 0.000000 11 C 2.430306 3.610207 3.286974 4.794379 2.724599 12 C 3.378403 3.901763 3.395136 4.261982 2.379485 13 C 3.892304 3.398743 4.174907 3.405877 1.368772 14 H 4.412322 2.549188 5.483033 2.900601 1.073926 15 H 2.513564 4.370050 3.024671 5.551998 3.787425 16 H 3.978989 4.759769 3.183140 4.674054 3.337657 17 H 4.721570 4.017803 4.513849 3.202496 2.120262 18 C 3.445625 2.700311 5.261686 4.494157 1.516354 19 H 3.527633 2.333120 5.723672 4.598241 2.153817 20 H 4.467724 3.698963 6.162877 5.265735 2.100597 21 C 2.688895 3.309169 4.539523 5.203792 2.561108 22 H 3.636066 4.347916 5.319527 6.177169 3.292831 23 H 2.238087 3.233132 4.608432 5.526555 3.281773 11 12 13 14 15 11 C 0.000000 12 C 1.367957 0.000000 13 C 2.381488 1.392809 0.000000 14 H 3.784966 3.348186 2.115183 0.000000 15 H 1.074185 2.111744 3.346454 4.838067 0.000000 16 H 2.114581 1.072265 2.132284 4.212714 2.423060 17 H 3.334122 2.132620 1.072268 2.435913 4.202081 18 C 2.557508 2.888871 2.494701 2.222881 3.533657 19 H 3.348465 3.831757 3.369775 2.490743 4.233615 20 H 3.208805 3.373769 2.910231 2.614607 4.154767 21 C 1.516855 2.507514 2.916698 3.530541 2.218145 22 H 2.110726 2.993763 3.509754 4.239799 2.572668 23 H 2.149580 3.354419 3.797200 4.145165 2.513452 16 17 18 19 20 16 H 0.000000 17 H 2.439437 0.000000 18 C 3.960044 3.459554 0.000000 19 H 4.898878 4.261044 1.081760 0.000000 20 H 4.392439 3.772020 1.085072 1.739919 0.000000 21 C 3.467319 3.988672 1.561803 2.195625 2.168687 22 H 3.843135 4.547283 2.168636 2.844979 2.260477 23 H 4.247932 4.854683 2.197941 2.343104 2.916666 21 22 23 21 C 0.000000 22 H 1.084855 0.000000 23 H 1.081828 1.736809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.469348 1.137715 -0.221054 2 6 0 0.346588 0.692034 -1.077311 3 6 0 0.331045 -0.681959 -1.078554 4 6 0 1.448717 -1.156205 -0.232778 5 8 0 2.018291 -0.016780 0.332352 6 1 0 -0.056977 1.342228 -1.817697 7 1 0 -0.101508 -1.320880 -1.812852 8 8 0 1.883592 2.226287 0.028989 9 8 0 1.842351 -2.254750 0.007644 10 6 0 -1.235426 -1.350452 0.357940 11 6 0 -1.280525 1.372713 0.281919 12 6 0 -0.839081 0.744614 1.414141 13 6 0 -0.793393 -0.647086 1.445791 14 1 0 -1.040089 -2.404585 0.294993 15 1 0 -1.130487 2.431203 0.177225 16 1 0 -0.299236 1.302604 2.153713 17 1 0 -0.206596 -1.134648 2.199257 18 6 0 -2.386060 -0.808320 -0.467569 19 1 0 -2.405290 -1.264157 -1.448409 20 1 0 -3.297556 -1.110881 0.037420 21 6 0 -2.366432 0.749693 -0.574527 22 1 0 -3.316776 1.134774 -0.220308 23 1 0 -2.268043 1.069795 -1.603218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389438 0.8958228 0.6719560 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0880223790 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000156 -0.000184 -0.001025 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609979406 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0019 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 -0.001317802 -0.000462806 0.000777144 2 6 0.000269877 -0.004237245 -0.001556390 3 6 0.000348245 0.004474259 -0.001090976 4 6 -0.001354721 0.000563202 0.001368003 5 8 0.000568646 -0.000088012 0.000273167 6 1 0.000607635 -0.000474967 -0.000610186 7 1 0.000713609 0.000562032 -0.000597037 8 8 0.000714743 0.000839436 -0.000389152 9 8 0.000965757 -0.000887716 -0.000684310 10 6 0.001274167 0.000813628 -0.000987444 11 6 0.000230231 0.000507401 -0.002585479 12 6 0.002825841 0.002364276 0.002352992 13 6 -0.000416503 -0.003482046 0.001694388 14 1 -0.000732961 0.000054977 0.000413011 15 1 -0.000870854 0.000019397 0.000341160 16 1 -0.000499124 0.000222311 0.000453780 17 1 -0.000978250 -0.000373842 0.000459349 18 6 -0.001035064 0.000061399 0.000219185 19 1 0.000295418 0.000125669 0.000043432 20 1 -0.000276141 0.000117339 -0.000333781 21 6 -0.000967510 -0.000350352 0.000057253 22 1 -0.000027604 -0.000148753 0.000407781 23 1 -0.000337635 -0.000219587 -0.000025890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474259 RMS 0.001235040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003752706 RMS 0.000612590 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 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08049 -0.00087 0.00104 0.00480 0.00818 Eigenvalues --- 0.01004 0.01200 0.01633 0.02053 0.02256 Eigenvalues --- 0.02649 0.02792 0.03216 0.03406 0.04102 Eigenvalues --- 0.04510 0.04880 0.05236 0.05963 0.07086 Eigenvalues --- 0.07140 0.07393 0.07843 0.08305 0.08338 Eigenvalues --- 0.08796 0.08966 0.09819 0.11067 0.11799 Eigenvalues --- 0.12431 0.13156 0.14072 0.14643 0.15519 Eigenvalues --- 0.15626 0.17628 0.20016 0.23451 0.24094 Eigenvalues --- 0.24990 0.25822 0.26783 0.28403 0.28743 Eigenvalues --- 0.29357 0.30310 0.35506 0.35510 0.35782 Eigenvalues --- 0.35785 0.35802 0.35810 0.36023 0.36041 Eigenvalues --- 0.36989 0.37107 0.37269 0.40888 0.58521 Eigenvalues --- 0.65213 1.10359 1.146271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52115 0.48937 0.29856 -0.18822 -0.17162 D49 D12 D10 D2 D63 1 0.13920 0.13656 -0.12354 -0.12092 -0.11738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00378 -0.00315 0.00138 -0.08049 2 R2 0.06833 0.02564 -0.00071 -0.00087 3 R3 -0.00035 0.00564 0.00100 0.00104 4 R4 0.01592 -0.18822 0.00011 0.00480 5 R5 0.00313 -0.00301 0.00028 0.00818 6 R6 -0.33643 0.52115 -0.00007 0.01004 7 R7 0.00296 -0.00101 0.00083 0.01200 8 R8 0.00307 -0.00273 -0.00010 0.01633 9 R9 -0.32996 0.48937 -0.00002 0.02053 10 R10 0.06760 0.02199 0.00006 0.02256 11 R11 -0.00039 0.00574 0.00008 0.02649 12 R12 0.02559 -0.11705 -0.00085 0.02792 13 R13 0.00108 -0.00513 -0.00015 0.03216 14 R14 0.00748 0.00415 0.00002 0.03406 15 R15 0.02494 -0.11473 -0.00059 0.04102 16 R16 0.00103 -0.00408 -0.00017 0.04510 17 R17 0.01007 0.00051 0.00007 0.04880 18 R18 -0.25481 0.29856 0.00004 0.05236 19 R19 -0.00024 0.00587 0.00026 0.05963 20 R20 -0.00024 0.00561 0.00012 0.07086 21 R21 0.00042 0.00276 -0.00008 0.07140 22 R22 -0.00064 0.00334 0.00009 0.07393 23 R23 -0.26135 0.02452 -0.00015 0.07843 24 R24 -0.00060 0.00339 -0.00135 0.08305 25 R25 0.00041 0.00267 -0.00050 0.08338 26 A1 -0.06938 -0.01212 -0.00142 0.08796 27 A2 0.00582 0.00682 -0.00048 0.08966 28 A3 0.06152 0.00459 -0.00024 0.09819 29 A4 0.02962 0.03272 -0.00059 0.11067 30 A5 -0.13707 -0.00877 0.00019 0.11799 31 A6 0.06538 -0.04282 -0.00116 0.12431 32 A7 0.05209 0.02889 0.00217 0.13156 33 A8 0.02188 0.00700 -0.00013 0.14072 34 A9 0.03201 -0.09162 0.00053 0.14643 35 A10 0.03221 0.03236 -0.00063 0.15519 36 A11 0.05139 0.03023 0.00025 0.15626 37 A12 0.02931 0.01106 -0.00119 0.17628 38 A13 -0.13796 -0.01500 -0.00020 0.20016 39 A14 0.06436 -0.03749 0.00299 0.23451 40 A15 0.02443 -0.09145 0.00374 0.24094 41 A16 -0.07083 -0.01173 0.00001 0.24990 42 A17 0.00614 0.00480 -0.00012 0.25822 43 A18 0.06199 0.00602 0.00071 0.26783 44 A19 0.04716 -0.03726 -0.00150 0.28403 45 A20 0.01237 -0.04262 -0.00301 0.28743 46 A21 0.05024 -0.03425 -0.00020 0.29357 47 A22 0.02893 -0.06093 0.00069 0.30310 48 A23 0.05320 0.00340 -0.00025 0.35506 49 A24 -0.15465 0.02448 -0.00004 0.35510 50 A25 0.06608 0.02476 0.00006 0.35782 51 A26 0.01404 -0.04221 -0.00014 0.35785 52 A27 0.04036 -0.02886 -0.00003 0.35802 53 A28 0.03860 -0.07124 0.00013 0.35810 54 A29 0.05498 0.00170 0.00006 0.36023 55 A30 -0.15694 0.02489 -0.00046 0.36041 56 A31 0.06686 0.02579 -0.00082 0.36989 57 A32 0.05459 0.00094 -0.00014 0.37107 58 A33 -0.00829 0.00391 0.00110 0.37269 59 A34 -0.04414 -0.01767 0.00157 0.40888 60 A35 0.05555 0.00075 -0.00011 0.58521 61 A36 -0.01005 0.00773 -0.00031 0.65213 62 A37 -0.04429 -0.01376 -0.00006 1.10359 63 A38 -0.00387 0.01072 0.00122 1.14627 64 A39 0.00355 -0.01576 0.000001000.00000 65 A40 0.05025 0.03372 0.000001000.00000 66 A41 0.00058 -0.00935 0.000001000.00000 67 A42 -0.04129 -0.00518 0.000001000.00000 68 A43 -0.00994 -0.01768 0.000001000.00000 69 A44 0.05326 0.02772 0.000001000.00000 70 A45 -0.00116 -0.01409 0.000001000.00000 71 A46 -0.00163 0.01230 0.000001000.00000 72 A47 -0.01015 -0.01152 0.000001000.00000 73 A48 -0.04322 -0.00752 0.000001000.00000 74 A49 0.00152 -0.00972 0.000001000.00000 75 D1 -0.11979 0.01339 0.000001000.00000 76 D2 -0.00441 -0.12092 0.000001000.00000 77 D3 -0.06363 0.01210 0.000001000.00000 78 D4 -0.00982 0.05183 0.000001000.00000 79 D5 0.10557 -0.08248 0.000001000.00000 80 D6 0.04634 0.05054 0.000001000.00000 81 D7 0.20364 -0.02818 0.000001000.00000 82 D8 0.10507 -0.06235 0.000001000.00000 83 D9 0.00085 0.00071 0.000001000.00000 84 D10 0.18070 -0.12354 0.000001000.00000 85 D11 0.09702 -0.02444 0.000001000.00000 86 D12 -0.17831 0.13656 0.000001000.00000 87 D13 0.00154 0.01230 0.000001000.00000 88 D14 -0.08214 0.11140 0.000001000.00000 89 D15 -0.09315 0.03307 0.000001000.00000 90 D16 0.08670 -0.09118 0.000001000.00000 91 D17 0.00302 0.00792 0.000001000.00000 92 D18 -0.14307 -0.01073 0.000001000.00000 93 D19 -0.07308 -0.02605 0.000001000.00000 94 D20 0.00762 -0.01692 0.000001000.00000 95 D21 -0.08137 0.00994 0.000001000.00000 96 D22 -0.01137 -0.00537 0.000001000.00000 97 D23 0.06932 0.00376 0.000001000.00000 98 D24 -0.00972 0.00845 0.000001000.00000 99 D25 0.06028 -0.00687 0.000001000.00000 100 D26 0.14097 0.00226 0.000001000.00000 101 D27 0.11761 -0.01452 0.000001000.00000 102 D28 0.00863 -0.05107 0.000001000.00000 103 D29 -0.00010 0.11120 0.000001000.00000 104 D30 -0.10908 0.07465 0.000001000.00000 105 D31 0.05603 -0.01854 0.000001000.00000 106 D32 -0.05295 -0.05509 0.000001000.00000 107 D33 0.07253 -0.02145 0.000001000.00000 108 D34 0.00288 -0.00709 0.000001000.00000 109 D35 -0.07776 -0.01560 0.000001000.00000 110 D36 0.13634 0.00138 0.000001000.00000 111 D37 0.06669 0.01574 0.000001000.00000 112 D38 -0.01396 0.00723 0.000001000.00000 113 D39 0.00060 -0.02014 0.000001000.00000 114 D40 -0.06905 -0.00578 0.000001000.00000 115 D41 -0.14970 -0.01429 0.000001000.00000 116 D42 -0.20268 0.02899 0.000001000.00000 117 D43 -0.10481 0.06152 0.000001000.00000 118 D44 -0.06840 0.02280 0.000001000.00000 119 D45 -0.06714 0.04786 0.000001000.00000 120 D46 0.01254 -0.04271 0.000001000.00000 121 D47 0.01380 -0.01765 0.000001000.00000 122 D48 -0.07450 0.11414 0.000001000.00000 123 D49 -0.07324 0.13920 0.000001000.00000 124 D50 0.03439 0.01198 0.000001000.00000 125 D51 0.03510 -0.00256 0.000001000.00000 126 D52 0.05389 -0.01506 0.000001000.00000 127 D53 0.03671 -0.06926 0.000001000.00000 128 D54 0.03742 -0.08380 0.000001000.00000 129 D55 0.05621 -0.09631 0.000001000.00000 130 D56 -0.04972 0.07938 0.000001000.00000 131 D57 -0.04901 0.06484 0.000001000.00000 132 D58 -0.03023 0.05233 0.000001000.00000 133 D59 0.05579 -0.01249 0.000001000.00000 134 D60 0.05737 -0.06673 0.000001000.00000 135 D61 -0.01498 0.04661 0.000001000.00000 136 D62 -0.01340 -0.00763 0.000001000.00000 137 D63 0.07639 -0.11738 0.000001000.00000 138 D64 0.07797 -0.17162 0.000001000.00000 139 D65 -0.05730 0.01314 0.000001000.00000 140 D66 -0.03920 0.00617 0.000001000.00000 141 D67 -0.03889 -0.00690 0.000001000.00000 142 D68 -0.07180 0.10224 0.000001000.00000 143 D69 -0.05369 0.09527 0.000001000.00000 144 D70 -0.05338 0.08220 0.000001000.00000 145 D71 0.01831 -0.05282 0.000001000.00000 146 D72 0.03641 -0.05980 0.000001000.00000 147 D73 0.03672 -0.07286 0.000001000.00000 148 D74 0.00565 -0.00019 0.000001000.00000 149 D75 0.00938 -0.02182 0.000001000.00000 150 D76 -0.00163 0.05034 0.000001000.00000 151 D77 0.00210 0.02871 0.000001000.00000 152 D78 0.00670 -0.00665 0.000001000.00000 153 D79 -0.01770 0.00146 0.000001000.00000 154 D80 0.01158 0.02464 0.000001000.00000 155 D81 0.00571 -0.04245 0.000001000.00000 156 D82 -0.01869 -0.03434 0.000001000.00000 157 D83 0.01058 -0.01116 0.000001000.00000 158 D84 0.03490 -0.01735 0.000001000.00000 159 D85 0.01050 -0.00925 0.000001000.00000 160 D86 0.03978 0.01394 0.000001000.00000 RFO step: Lambda0=2.353927258D-05 Lambda=-1.52706312D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06389663 RMS(Int)= 0.00369991 Iteration 2 RMS(Cart)= 0.00407095 RMS(Int)= 0.00126607 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00126599 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79807 0.00021 0.00000 -0.00611 -0.00581 2.79226 R2 2.63239 0.00031 0.00000 0.01368 0.01364 2.64603 R3 2.25116 0.00091 0.00000 -0.00011 -0.00011 2.25105 R4 2.59664 -0.00375 0.00000 -0.04585 -0.04643 2.55021 R5 2.01217 -0.00008 0.00000 -0.00018 -0.00018 2.01199 R6 4.20791 0.00134 0.00000 0.08026 0.08005 4.28796 R7 2.79618 0.00046 0.00000 -0.00881 -0.00897 2.78721 R8 2.01282 -0.00016 0.00000 -0.00143 -0.00143 2.01139 R9 4.21042 0.00182 0.00000 0.09084 0.09048 4.30090 R10 2.63349 0.00019 0.00000 0.01453 0.01421 2.64770 R11 2.25151 0.00099 0.00000 0.00026 0.00026 2.25178 R12 2.58660 0.00091 0.00000 -0.01545 -0.01625 2.57035 R13 2.02943 -0.00022 0.00000 -0.00105 -0.00105 2.02837 R14 2.86549 0.00055 0.00000 0.00343 0.00323 2.86873 R15 2.58506 0.00283 0.00000 -0.01550 -0.01424 2.57083 R16 2.02992 -0.00013 0.00000 -0.00051 -0.00051 2.02941 R17 2.86644 0.00056 0.00000 0.00952 0.01003 2.87647 R18 2.63203 0.00256 0.00000 -0.01827 -0.01780 2.61422 R19 2.02629 0.00021 0.00000 -0.00045 -0.00045 2.02584 R20 2.02629 0.00001 0.00000 -0.00133 -0.00133 2.02497 R21 2.04423 -0.00008 0.00000 -0.00118 -0.00118 2.04304 R22 2.05049 0.00007 0.00000 -0.00033 -0.00033 2.05016 R23 2.95138 -0.00094 0.00000 -0.05892 -0.05851 2.89287 R24 2.05008 0.00009 0.00000 0.00002 0.00002 2.05010 R25 2.04436 -0.00009 0.00000 -0.00135 -0.00135 2.04301 A1 1.85365 -0.00003 0.00000 -0.00786 -0.01074 1.84291 A2 2.29176 -0.00011 0.00000 0.00711 0.00799 2.29975 A3 2.13758 0.00015 0.00000 0.00168 0.00260 2.14017 A4 1.88607 0.00049 0.00000 0.00502 0.00423 1.89030 A5 2.10098 0.00005 0.00000 -0.00419 -0.00388 2.09711 A6 1.68009 -0.00072 0.00000 -0.04163 -0.04098 1.63911 A7 2.22141 -0.00063 0.00000 -0.03056 -0.03315 2.18825 A8 1.87334 0.00035 0.00000 0.00082 0.00006 1.87341 A9 1.53162 0.00048 0.00000 0.10070 0.10198 1.63360 A10 1.88749 0.00052 0.00000 0.01192 0.01025 1.89774 A11 2.22060 -0.00079 0.00000 -0.03877 -0.03996 2.18064 A12 1.88324 0.00045 0.00000 -0.00329 -0.00410 1.87914 A13 2.10429 0.00013 0.00000 0.00944 0.01117 2.11546 A14 1.63722 -0.00063 0.00000 -0.06433 -0.06269 1.57453 A15 1.54977 0.00047 0.00000 0.09857 0.09932 1.64909 A16 1.85299 -0.00013 0.00000 -0.01254 -0.01575 1.83723 A17 2.29216 -0.00005 0.00000 0.01016 0.01167 2.30383 A18 2.13768 0.00019 0.00000 0.00292 0.00442 2.14210 A19 1.93421 -0.00085 0.00000 -0.01897 -0.02294 1.91127 A20 1.70236 0.00037 0.00000 -0.00456 -0.00419 1.69817 A21 1.69999 0.00053 0.00000 0.00514 0.00476 1.70474 A22 1.64610 -0.00018 0.00000 -0.06147 -0.06124 1.58486 A23 2.08546 -0.00058 0.00000 0.00833 0.00798 2.09344 A24 2.08749 0.00063 0.00000 0.02265 0.02118 2.10867 A25 2.04547 -0.00032 0.00000 -0.00805 -0.00831 2.03716 A26 1.70022 0.00014 0.00000 -0.03775 -0.03638 1.66384 A27 1.71092 0.00043 0.00000 0.01262 0.01298 1.72390 A28 1.62373 -0.00001 0.00000 -0.00585 -0.00723 1.61650 A29 2.08064 -0.00026 0.00000 0.02281 0.02189 2.10252 A30 2.10569 0.00028 0.00000 0.00243 0.00245 2.10815 A31 2.03722 -0.00022 0.00000 -0.01385 -0.01354 2.02368 A32 2.08080 -0.00108 0.00000 0.00787 0.00510 2.08590 A33 2.08794 0.00061 0.00000 0.02860 0.02096 2.10890 A34 2.08034 0.00058 0.00000 0.01339 0.00551 2.08585 A35 2.07693 -0.00068 0.00000 0.00940 0.01026 2.08720 A36 2.09618 0.00015 0.00000 -0.00479 -0.00603 2.09014 A37 2.08089 0.00051 0.00000 -0.01636 -0.01719 2.06370 A38 1.93526 0.00005 0.00000 -0.02519 -0.02502 1.91024 A39 1.85915 0.00004 0.00000 0.02198 0.02190 1.88105 A40 1.96536 0.00014 0.00000 0.00686 0.00478 1.97014 A41 1.86455 0.00003 0.00000 -0.00162 -0.00137 1.86318 A42 1.93745 -0.00034 0.00000 -0.02755 -0.02724 1.91021 A43 1.89715 0.00009 0.00000 0.02875 0.02865 1.92580 A44 1.96066 0.00022 0.00000 0.01876 0.01806 1.97872 A45 1.87233 0.00003 0.00000 -0.00942 -0.00934 1.86298 A46 1.92863 0.00002 0.00000 -0.00259 -0.00232 1.92631 A47 1.89730 0.00008 0.00000 0.00700 0.00709 1.90439 A48 1.94060 -0.00043 0.00000 -0.01249 -0.01215 1.92845 A49 1.85992 0.00010 0.00000 -0.00205 -0.00216 1.85776 D1 -0.07374 0.00003 0.00000 -0.06542 -0.06613 -0.13986 D2 -2.83796 0.00039 0.00000 0.01281 0.01328 -2.82468 D3 1.85578 0.00024 0.00000 -0.07954 -0.08082 1.77495 D4 3.08948 -0.00048 0.00000 -0.11583 -0.11633 2.97315 D5 0.32526 -0.00013 0.00000 -0.03760 -0.03693 0.28833 D6 -1.26419 -0.00027 0.00000 -0.12995 -0.13103 -1.39522 D7 0.13204 -0.00006 0.00000 0.13566 0.13507 0.26711 D8 -3.02881 0.00039 0.00000 0.18064 0.17963 -2.84917 D9 -0.00775 -0.00008 0.00000 -0.02553 -0.02563 -0.03338 D10 -2.74963 0.00022 0.00000 0.01672 0.01558 -2.73405 D11 1.74328 -0.00041 0.00000 -0.09434 -0.09349 1.64980 D12 2.72287 -0.00025 0.00000 -0.10248 -0.10137 2.62150 D13 -0.01901 0.00005 0.00000 -0.06023 -0.06017 -0.07917 D14 -1.80928 -0.00058 0.00000 -0.17129 -0.16923 -1.97851 D15 -1.80240 0.00040 0.00000 0.01892 0.01865 -1.78375 D16 1.73890 0.00069 0.00000 0.06117 0.05986 1.79876 D17 -0.05137 0.00006 0.00000 -0.04989 -0.04921 -0.10058 D18 -0.91740 0.00018 0.00000 0.06092 0.06203 -0.85537 D19 1.19485 0.00005 0.00000 0.07839 0.07876 1.27361 D20 -3.03700 -0.00012 0.00000 0.06488 0.06528 -2.97172 D21 1.02277 0.00053 0.00000 0.05081 0.05148 1.07425 D22 3.13502 0.00039 0.00000 0.06828 0.06822 -3.07995 D23 -1.09683 0.00022 0.00000 0.05477 0.05473 -1.04210 D24 -3.01737 0.00010 0.00000 0.05542 0.05739 -2.95998 D25 -0.90512 -0.00003 0.00000 0.07290 0.07412 -0.83100 D26 1.14621 -0.00020 0.00000 0.05938 0.06064 1.20685 D27 0.08641 0.00010 0.00000 0.10710 0.10764 0.19405 D28 -3.08394 0.00075 0.00000 0.12881 0.12942 -2.95452 D29 2.85989 -0.00043 0.00000 0.05501 0.05436 2.91425 D30 -0.31046 0.00022 0.00000 0.07673 0.07614 -0.23432 D31 -1.83767 -0.00025 0.00000 0.13238 0.13338 -1.70429 D32 1.27516 0.00040 0.00000 0.15409 0.15516 1.43032 D33 -0.93718 -0.00091 0.00000 0.04946 0.04965 -0.88753 D34 -3.05237 -0.00052 0.00000 0.04070 0.04126 -3.01111 D35 1.16847 -0.00024 0.00000 0.05966 0.05971 1.22818 D36 0.99063 -0.00050 0.00000 0.03779 0.03768 1.02831 D37 -1.12455 -0.00012 0.00000 0.02904 0.02928 -1.09527 D38 3.09628 0.00016 0.00000 0.04799 0.04774 -3.13917 D39 3.09474 -0.00036 0.00000 0.05269 0.05125 -3.13720 D40 0.97955 0.00003 0.00000 0.04393 0.04285 1.02240 D41 -1.08280 0.00031 0.00000 0.06289 0.06131 -1.02149 D42 -0.13661 0.00003 0.00000 -0.15035 -0.14919 -0.28579 D43 3.03058 -0.00054 0.00000 -0.16986 -0.16862 2.86196 D44 1.14899 -0.00067 0.00000 -0.02033 -0.02047 1.12852 D45 -1.73349 -0.00067 0.00000 0.03321 0.03349 -1.70001 D46 2.94584 0.00003 0.00000 -0.01485 -0.01531 2.93053 D47 0.06335 0.00003 0.00000 0.03870 0.03865 0.10200 D48 -0.58499 -0.00082 0.00000 0.04930 0.04968 -0.53532 D49 2.81570 -0.00082 0.00000 0.10285 0.10363 2.91934 D50 1.03895 0.00007 0.00000 -0.11797 -0.11746 0.92149 D51 3.06136 0.00015 0.00000 -0.12038 -0.11990 2.94146 D52 -1.14382 0.00037 0.00000 -0.06717 -0.06674 -1.21056 D53 2.80516 0.00051 0.00000 -0.15552 -0.15591 2.64925 D54 -1.45562 0.00059 0.00000 -0.15793 -0.15835 -1.61397 D55 0.62239 0.00081 0.00000 -0.10472 -0.10519 0.51720 D56 -0.71693 -0.00039 0.00000 -0.08942 -0.08963 -0.80656 D57 1.30548 -0.00031 0.00000 -0.09183 -0.09208 1.21340 D58 -2.89970 -0.00008 0.00000 -0.03862 -0.03892 -2.93862 D59 -1.11809 -0.00010 0.00000 -0.04170 -0.04125 -1.15934 D60 1.74382 0.00046 0.00000 0.16025 0.16155 1.90537 D61 -2.92521 -0.00062 0.00000 -0.03977 -0.03967 -2.96488 D62 -0.06330 -0.00006 0.00000 0.16218 0.16314 0.09983 D63 0.59230 0.00004 0.00000 -0.07137 -0.07160 0.52069 D64 -2.82898 0.00060 0.00000 0.13058 0.13120 -2.69778 D65 1.26954 -0.00049 0.00000 -0.03963 -0.03909 1.23045 D66 -2.92969 -0.00024 0.00000 -0.02607 -0.02577 -2.95546 D67 -0.90877 -0.00010 0.00000 -0.03519 -0.03476 -0.94353 D68 -0.48389 -0.00070 0.00000 0.00787 0.00760 -0.47628 D69 1.60006 -0.00045 0.00000 0.02143 0.02093 1.62099 D70 -2.66220 -0.00031 0.00000 0.01230 0.01194 -2.65027 D71 3.02464 -0.00005 0.00000 -0.03048 -0.03015 2.99449 D72 -1.17459 0.00020 0.00000 -0.01692 -0.01683 -1.19143 D73 0.84633 0.00034 0.00000 -0.02605 -0.02582 0.82050 D74 -0.03878 0.00056 0.00000 0.03670 0.03706 -0.00172 D75 2.84601 0.00050 0.00000 -0.01468 -0.01449 2.83152 D76 -2.90191 0.00000 0.00000 -0.16683 -0.16554 -3.06746 D77 -0.01713 -0.00006 0.00000 -0.21821 -0.21709 -0.23422 D78 -0.09716 0.00026 0.00000 0.07240 0.07238 -0.02477 D79 -2.16647 0.00004 0.00000 0.06809 0.06811 -2.09835 D80 2.07455 0.00013 0.00000 0.07355 0.07349 2.14805 D81 -2.27874 0.00035 0.00000 0.12193 0.12189 -2.15685 D82 1.93514 0.00013 0.00000 0.11763 0.11762 2.05276 D83 -0.10703 0.00021 0.00000 0.12309 0.12300 0.01597 D84 1.95856 0.00046 0.00000 0.12242 0.12248 2.08104 D85 -0.11075 0.00024 0.00000 0.11812 0.11821 0.00746 D86 -2.15291 0.00032 0.00000 0.12357 0.12359 -2.02933 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.284108 0.001800 NO RMS Displacement 0.064048 0.001200 NO Predicted change in Energy=-1.308637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320017 1.103761 0.128413 2 6 0 0.282787 0.715216 -0.849593 3 6 0 0.234255 -0.632360 -0.903161 4 6 0 1.264749 -1.179693 -0.000981 5 8 0 1.714941 -0.086601 0.751062 6 1 0 0.024961 1.373456 -1.645726 7 1 0 -0.133474 -1.196846 -1.727197 8 8 0 1.808812 2.158117 0.389912 9 8 0 1.691412 -2.282508 0.146127 10 6 0 -1.396325 -1.322171 0.526961 11 6 0 -1.434557 1.402006 0.464868 12 6 0 -1.000281 0.762732 1.584458 13 6 0 -0.980111 -0.620170 1.615091 14 1 0 -1.205270 -2.376543 0.464351 15 1 0 -1.307095 2.463132 0.359694 16 1 0 -0.608430 1.315104 2.415470 17 1 0 -0.381514 -1.102128 2.361851 18 6 0 -2.468274 -0.766873 -0.393414 19 1 0 -2.324367 -1.158244 -1.390895 20 1 0 -3.427022 -1.138189 -0.047109 21 6 0 -2.476446 0.763160 -0.442507 22 1 0 -3.443944 1.124080 -0.109913 23 1 0 -2.353456 1.109876 -1.459101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477602 0.000000 3 C 2.292845 1.349513 0.000000 4 C 2.287785 2.296752 1.474930 0.000000 5 O 1.400221 2.292612 2.286205 1.401104 0.000000 6 H 2.213023 1.064698 2.149070 3.280370 3.276032 7 H 3.293739 2.144631 1.064380 2.221518 3.284973 8 O 1.191205 2.438666 3.455145 3.404377 2.275522 9 O 3.406621 3.458617 2.438709 1.191589 2.277830 10 C 3.663674 2.977460 2.275936 2.716678 3.355120 11 C 2.791027 2.269089 2.965651 3.764099 3.495310 12 C 2.760463 2.751932 3.107831 3.378904 2.964514 13 C 3.236161 3.074546 2.795788 2.822082 2.880025 14 H 4.313056 3.674199 2.642820 2.783878 3.722052 15 H 2.967001 2.654301 3.681390 4.473772 3.973286 16 H 2.999034 3.437262 3.939041 3.946144 3.183251 17 H 3.570631 3.749322 3.355616 2.880829 2.832148 18 C 4.257079 3.158010 2.753471 3.776226 4.389975 19 H 4.550440 3.255782 2.657252 3.848906 4.695999 20 H 5.252764 4.223952 3.793895 4.692181 5.308737 21 C 3.854230 2.789513 3.083436 4.238650 4.440092 22 H 4.769962 3.821364 4.152526 5.243188 5.368530 23 H 4.001830 2.734417 3.168707 4.523234 4.782073 6 7 8 9 10 6 H 0.000000 7 H 2.576468 0.000000 8 O 2.818091 4.417058 0.000000 9 O 4.399303 2.831646 4.448861 0.000000 10 C 3.742596 2.586838 4.733297 3.255980 0.000000 11 C 2.566245 3.640330 3.331181 4.842409 2.725153 12 C 3.443573 3.944409 3.356344 4.311322 2.371070 13 C 3.951916 3.495746 4.122867 3.472500 1.360172 14 H 4.475308 2.709856 5.445492 2.915627 1.073369 15 H 2.642627 4.373550 3.130946 5.617629 3.790048 16 H 4.110705 4.867974 3.264447 4.835495 3.338034 17 H 4.728045 4.097660 4.394915 3.255726 2.108337 18 C 3.516463 2.723077 5.240480 4.459960 1.518065 19 H 3.463204 2.216891 5.590411 4.444423 2.136892 20 H 4.558522 3.697782 6.202466 5.248350 2.118285 21 C 2.842047 3.313845 4.582823 5.195539 2.540695 22 H 3.801869 4.354482 5.376849 6.167843 3.253075 23 H 2.400244 3.212656 4.673557 5.517788 3.282590 11 12 13 14 15 11 C 0.000000 12 C 1.360422 0.000000 13 C 2.370386 1.383388 0.000000 14 H 3.785499 3.339417 2.111811 0.000000 15 H 1.073916 2.117910 3.345099 4.841877 0.000000 16 H 2.120114 1.072028 2.126979 4.217979 2.456077 17 H 3.313327 2.113035 1.071565 2.429653 4.192423 18 C 2.551324 2.899426 2.504046 2.218553 3.514035 19 H 3.284889 3.781015 3.336541 2.485673 4.148948 20 H 3.268735 3.487776 3.003103 2.594473 4.198701 21 C 1.522165 2.507519 2.895916 3.506567 2.213778 22 H 2.108376 2.995489 3.476855 4.194735 2.565095 23 H 2.152062 3.348857 3.785472 4.144046 2.496836 16 17 18 19 20 16 H 0.000000 17 H 2.428452 0.000000 18 C 3.960237 3.472528 0.000000 19 H 4.852866 4.226220 1.081133 0.000000 20 H 4.475199 3.883234 1.084896 1.738393 0.000000 21 C 3.458635 3.966417 1.530842 2.148106 2.162189 22 H 3.801866 4.521515 2.146627 2.846641 2.263204 23 H 4.254355 4.835411 2.161263 2.269331 2.863575 21 22 23 21 C 0.000000 22 H 1.084866 0.000000 23 H 1.081112 1.734841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.417603 1.142532 -0.215303 2 6 0 0.350800 0.664653 -1.119112 3 6 0 0.346744 -0.684618 -1.093894 4 6 0 1.435885 -1.145178 -0.212375 5 8 0 1.881777 0.003709 0.454206 6 1 0 0.034049 1.266831 -1.938033 7 1 0 -0.038497 -1.307613 -1.866145 8 8 0 1.880912 2.225456 -0.037566 9 8 0 1.906921 -2.223308 -0.023573 10 6 0 -1.191650 -1.341970 0.449193 11 6 0 -1.327371 1.371345 0.234806 12 6 0 -0.820305 0.812577 1.366800 13 6 0 -0.750687 -0.564838 1.474710 14 1 0 -0.967123 -2.391527 0.437353 15 1 0 -1.241827 2.428092 0.063738 16 1 0 -0.410242 1.424664 2.145543 17 1 0 -0.102120 -0.983067 2.218147 18 6 0 -2.323288 -0.875852 -0.448944 19 1 0 -2.211703 -1.319797 -1.428387 20 1 0 -3.251677 -1.256944 -0.036801 21 6 0 -2.386887 0.647679 -0.584168 22 1 0 -3.350097 0.996126 -0.226754 23 1 0 -2.322720 0.938405 -1.623478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395475 0.9072612 0.6852765 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.5202408487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.013839 0.001557 -0.009424 Ang= 1.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.604525533 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0016 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 0.003794190 -0.000540913 0.002234691 2 6 0.008474580 0.011918584 -0.004981936 3 6 0.008194236 -0.012048105 -0.006848540 4 6 -0.001540563 0.000602889 0.005344374 5 8 0.005127873 0.000921262 -0.005719054 6 1 -0.006140397 0.003480955 0.003100700 7 1 -0.002281412 -0.003428699 0.002684876 8 8 -0.002004335 0.000340055 0.001518236 9 8 -0.000971479 0.000008512 0.000738637 10 6 -0.002801093 -0.001392899 -0.002781540 11 6 -0.001833589 0.001309325 -0.006039194 12 6 -0.015545910 0.018473306 0.009878380 13 6 0.005709285 -0.018805075 -0.001155139 14 1 -0.000590191 -0.000304611 0.000925293 15 1 -0.000899855 0.000232781 0.002723397 16 1 0.008452660 0.000937558 -0.004654854 17 1 -0.003951823 -0.001785936 0.003002314 18 6 0.001833654 -0.013321626 -0.002857401 19 1 -0.002926860 -0.003165589 0.000603620 20 1 -0.000017304 0.000873837 0.001259906 21 6 0.000022097 0.012684985 0.000163724 22 1 0.000062209 0.001250927 0.001038561 23 1 -0.000165971 0.001758478 -0.000179052 ------------------------------------------------------------------- Cartesian Forces: Max 0.018805075 RMS 0.005818310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018073502 RMS 0.002858088 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 --- -0.08031 -0.00015 0.00353 0.00811 0.00896 Eigenvalues --- 0.01052 0.01352 0.01699 0.02250 0.02307 Eigenvalues --- 0.02666 0.02885 0.03276 0.03381 0.04089 Eigenvalues --- 0.04450 0.04836 0.05159 0.06083 0.07045 Eigenvalues --- 0.07165 0.07506 0.07927 0.08340 0.08463 Eigenvalues --- 0.08839 0.09092 0.10048 0.11187 0.11814 Eigenvalues --- 0.12497 0.13368 0.13998 0.14718 0.15490 Eigenvalues --- 0.15970 0.17590 0.20122 0.23580 0.24097 Eigenvalues --- 0.24994 0.25834 0.26792 0.28428 0.29188 Eigenvalues --- 0.29256 0.30212 0.35506 0.35510 0.35782 Eigenvalues --- 0.35788 0.35802 0.35810 0.36023 0.36043 Eigenvalues --- 0.36713 0.37108 0.37142 0.41297 0.58180 Eigenvalues --- 0.65310 1.10359 1.146211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D49 1 0.52793 0.49828 0.29529 -0.19262 0.15381 D64 D63 D2 D29 D48 1 -0.15299 -0.12596 -0.12206 0.12183 0.12159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00463 -0.00413 0.00855 -0.08031 2 R2 0.06902 0.02691 0.00083 -0.00015 3 R3 -0.00035 0.00539 -0.00100 0.00353 4 R4 0.01950 -0.19262 0.00139 0.00811 5 R5 0.00326 -0.00296 0.00319 0.00896 6 R6 -0.34961 0.52793 0.00240 0.01052 7 R7 0.00275 -0.00182 -0.00506 0.01352 8 R8 0.00332 -0.00285 -0.00446 0.01699 9 R9 -0.34219 0.49828 0.00715 0.02250 10 R10 0.06680 0.02360 0.00223 0.02307 11 R11 -0.00043 0.00553 -0.00057 0.02666 12 R12 0.02779 -0.11874 0.00395 0.02885 13 R13 0.00122 -0.00518 0.00278 0.03276 14 R14 0.00781 0.00481 -0.00123 0.03381 15 R15 0.02590 -0.11655 -0.00173 0.04089 16 R16 0.00112 -0.00409 0.00103 0.04450 17 R17 0.01038 0.00142 0.00069 0.04836 18 R18 -0.25499 0.29529 -0.00038 0.05159 19 R19 -0.00020 0.00573 -0.00571 0.06083 20 R20 -0.00011 0.00544 -0.00016 0.07045 21 R21 0.00056 0.00261 0.00023 0.07165 22 R22 -0.00063 0.00326 -0.00175 0.07506 23 R23 -0.25339 0.01888 0.00166 0.07927 24 R24 -0.00062 0.00338 0.00055 0.08340 25 R25 0.00056 0.00252 -0.00047 0.08463 26 A1 -0.07313 -0.01324 0.00077 0.08839 27 A2 0.01032 0.00866 -0.00092 0.09092 28 A3 0.06559 0.00538 -0.00048 0.10048 29 A4 0.02465 0.03382 0.00015 0.11187 30 A5 -0.13971 -0.00472 0.00104 0.11814 31 A6 0.07480 -0.04818 0.00068 0.12497 32 A7 0.05128 0.02949 0.00754 0.13368 33 A8 0.02189 0.00656 0.00198 0.13998 34 A9 0.02031 -0.07799 0.00277 0.14718 35 A10 0.02956 0.03286 -0.00080 0.15490 36 A11 0.05158 0.02896 -0.00287 0.15970 37 A12 0.03150 0.00968 0.00235 0.17590 38 A13 -0.14140 -0.01082 0.00075 0.20122 39 A14 0.07262 -0.04401 -0.00908 0.23580 40 A15 0.01354 -0.07902 0.00241 0.24097 41 A16 -0.07604 -0.01244 -0.00040 0.24994 42 A17 0.00960 0.00638 0.00176 0.25834 43 A18 0.06579 0.00586 -0.00435 0.26792 44 A19 0.03541 -0.03881 -0.00022 0.28428 45 A20 0.00799 -0.04248 0.01568 0.29188 46 A21 0.05208 -0.03486 -0.00765 0.29256 47 A22 0.03409 -0.06548 0.00491 0.30212 48 A23 0.05209 0.00310 0.00014 0.35506 49 A24 -0.15431 0.02123 -0.00018 0.35510 50 A25 0.07137 0.02096 -0.00026 0.35782 51 A26 0.01763 -0.04570 0.00153 0.35788 52 A27 0.04075 -0.02775 -0.00056 0.35802 53 A28 0.03456 -0.07218 0.00072 0.35810 54 A29 0.05239 0.00375 0.00024 0.36023 55 A30 -0.15440 0.02130 -0.00150 0.36043 56 A31 0.06916 0.02349 0.00097 0.36713 57 A32 0.05572 0.00210 0.00061 0.37108 58 A33 -0.01080 0.01198 -0.00104 0.37142 59 A34 -0.04588 -0.01583 0.02220 0.41297 60 A35 0.05785 0.00033 0.00053 0.58180 61 A36 -0.01081 0.00644 0.00415 0.65310 62 A37 -0.04335 -0.01496 0.00006 1.10359 63 A38 -0.00088 0.00961 -0.00021 1.14621 64 A39 -0.00029 -0.01392 0.000001000.00000 65 A40 0.05004 0.03268 0.000001000.00000 66 A41 0.00124 -0.00971 0.000001000.00000 67 A42 -0.03732 -0.00672 0.000001000.00000 68 A43 -0.01466 -0.01414 0.000001000.00000 69 A44 0.05282 0.02922 0.000001000.00000 70 A45 -0.00082 -0.01474 0.000001000.00000 71 A46 -0.00180 0.01157 0.000001000.00000 72 A47 -0.01139 -0.01149 0.000001000.00000 73 A48 -0.04245 -0.00760 0.000001000.00000 74 A49 0.00203 -0.01006 0.000001000.00000 75 D1 -0.11090 0.00254 0.000001000.00000 76 D2 -0.00548 -0.12206 0.000001000.00000 77 D3 -0.05463 -0.00208 0.000001000.00000 78 D4 0.00379 0.03568 0.000001000.00000 79 D5 0.10921 -0.08892 0.000001000.00000 80 D6 0.06006 0.03106 0.000001000.00000 81 D7 0.18619 -0.01260 0.000001000.00000 82 D8 0.08546 -0.04206 0.000001000.00000 83 D9 0.00321 -0.00179 0.000001000.00000 84 D10 0.18126 -0.11714 0.000001000.00000 85 D11 0.10669 -0.03542 0.000001000.00000 86 D12 -0.17253 0.11985 0.000001000.00000 87 D13 0.00552 0.00450 0.000001000.00000 88 D14 -0.06905 0.08622 0.000001000.00000 89 D15 -0.09838 0.03678 0.000001000.00000 90 D16 0.07967 -0.07857 0.000001000.00000 91 D17 0.00509 0.00314 0.000001000.00000 92 D18 -0.14498 -0.00212 0.000001000.00000 93 D19 -0.07823 -0.01496 0.000001000.00000 94 D20 0.00435 -0.00872 0.000001000.00000 95 D21 -0.08771 0.01784 0.000001000.00000 96 D22 -0.02096 0.00500 0.000001000.00000 97 D23 0.06161 0.01124 0.000001000.00000 98 D24 -0.01491 0.01721 0.000001000.00000 99 D25 0.05184 0.00437 0.000001000.00000 100 D26 0.13442 0.01061 0.000001000.00000 101 D27 0.10259 0.00026 0.000001000.00000 102 D28 -0.00514 -0.03404 0.000001000.00000 103 D29 -0.01199 0.12183 0.000001000.00000 104 D30 -0.11972 0.08754 0.000001000.00000 105 D31 0.03949 0.00187 0.000001000.00000 106 D32 -0.06824 -0.03242 0.000001000.00000 107 D33 0.06803 -0.01405 0.000001000.00000 108 D34 0.00002 0.00097 0.000001000.00000 109 D35 -0.08207 -0.00691 0.000001000.00000 110 D36 0.12766 0.00685 0.000001000.00000 111 D37 0.05965 0.02187 0.000001000.00000 112 D38 -0.02243 0.01399 0.000001000.00000 113 D39 -0.00683 -0.01228 0.000001000.00000 114 D40 -0.07484 0.00274 0.000001000.00000 115 D41 -0.15692 -0.00514 0.000001000.00000 116 D42 -0.18231 0.01317 0.000001000.00000 117 D43 -0.08693 0.04346 0.000001000.00000 118 D44 -0.06543 0.02235 0.000001000.00000 119 D45 -0.07102 0.05456 0.000001000.00000 120 D46 0.01514 -0.04455 0.000001000.00000 121 D47 0.00955 -0.01233 0.000001000.00000 122 D48 -0.08206 0.12159 0.000001000.00000 123 D49 -0.08765 0.15381 0.000001000.00000 124 D50 0.04217 -0.00318 0.000001000.00000 125 D51 0.04302 -0.01723 0.000001000.00000 126 D52 0.05651 -0.02379 0.000001000.00000 127 D53 0.05541 -0.09024 0.000001000.00000 128 D54 0.05626 -0.10430 0.000001000.00000 129 D55 0.06975 -0.11085 0.000001000.00000 130 D56 -0.04050 0.06754 0.000001000.00000 131 D57 -0.03965 0.05349 0.000001000.00000 132 D58 -0.02616 0.04693 0.000001000.00000 133 D59 0.05816 -0.01668 0.000001000.00000 134 D60 0.04161 -0.04371 0.000001000.00000 135 D61 -0.01354 0.04395 0.000001000.00000 136 D62 -0.03009 0.01692 0.000001000.00000 137 D63 0.08494 -0.12596 0.000001000.00000 138 D64 0.06838 -0.15299 0.000001000.00000 139 D65 -0.05242 0.01098 0.000001000.00000 140 D66 -0.03548 0.00426 0.000001000.00000 141 D67 -0.03444 -0.00989 0.000001000.00000 142 D68 -0.07436 0.10564 0.000001000.00000 143 D69 -0.05742 0.09892 0.000001000.00000 144 D70 -0.05638 0.08477 0.000001000.00000 145 D71 0.02052 -0.05324 0.000001000.00000 146 D72 0.03746 -0.05995 0.000001000.00000 147 D73 0.03849 -0.07410 0.000001000.00000 148 D74 -0.00033 0.00574 0.000001000.00000 149 D75 0.01062 -0.02223 0.000001000.00000 150 D76 0.01451 0.03118 0.000001000.00000 151 D77 0.02546 0.00321 0.000001000.00000 152 D78 0.00030 0.00437 0.000001000.00000 153 D79 -0.02432 0.01229 0.000001000.00000 154 D80 0.00440 0.03568 0.000001000.00000 155 D81 -0.00582 -0.02540 0.000001000.00000 156 D82 -0.03045 -0.01748 0.000001000.00000 157 D83 -0.00173 0.00590 0.000001000.00000 158 D84 0.02360 -0.00125 0.000001000.00000 159 D85 -0.00103 0.00667 0.000001000.00000 160 D86 0.02769 0.03005 0.000001000.00000 RFO step: Lambda0=8.994575387D-04 Lambda=-9.34082462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07626064 RMS(Int)= 0.00477886 Iteration 2 RMS(Cart)= 0.00467877 RMS(Int)= 0.00090931 Iteration 3 RMS(Cart)= 0.00002764 RMS(Int)= 0.00090882 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79226 0.00297 0.00000 0.00909 0.00922 2.80148 R2 2.64603 -0.00010 0.00000 -0.01020 -0.00982 2.63621 R3 2.25105 -0.00019 0.00000 0.00144 0.00144 2.25249 R4 2.55021 0.01652 0.00000 0.06850 0.06769 2.61790 R5 2.01199 0.00132 0.00000 0.00299 0.00299 2.01497 R6 4.28796 0.00547 0.00000 -0.07931 -0.07944 4.20851 R7 2.78721 0.00165 0.00000 0.00878 0.00847 2.79568 R8 2.01139 0.00053 0.00000 0.00155 0.00155 2.01293 R9 4.30090 0.00661 0.00000 -0.07973 -0.07993 4.22096 R10 2.64770 0.00066 0.00000 -0.00964 -0.00952 2.63818 R11 2.25178 -0.00026 0.00000 0.00143 0.00143 2.25320 R12 2.57035 0.00089 0.00000 0.03456 0.03437 2.60473 R13 2.02837 0.00014 0.00000 0.00150 0.00150 2.02988 R14 2.86873 0.00186 0.00000 0.00224 0.00257 2.87130 R15 2.57083 0.00123 0.00000 0.03739 0.03795 2.60878 R16 2.02941 -0.00014 0.00000 0.00090 0.00090 2.03031 R17 2.87647 -0.00031 0.00000 -0.00088 -0.00108 2.87540 R18 2.61422 0.01807 0.00000 0.01131 0.01169 2.62591 R19 2.02584 -0.00004 0.00000 -0.00056 -0.00056 2.02528 R20 2.02497 0.00069 0.00000 0.00049 0.00049 2.02546 R21 2.04304 0.00020 0.00000 0.00006 0.00006 2.04311 R22 2.05016 0.00012 0.00000 0.00009 0.00009 2.05025 R23 2.89287 0.01654 0.00000 0.04052 0.04066 2.93353 R24 2.05010 0.00068 0.00000 0.00124 0.00124 2.05134 R25 2.04301 0.00071 0.00000 0.00104 0.00104 2.04404 A1 1.84291 0.00050 0.00000 0.00940 0.00755 1.85046 A2 2.29975 -0.00058 0.00000 -0.00944 -0.00878 2.29097 A3 2.14017 0.00007 0.00000 0.00091 0.00155 2.14173 A4 1.89030 -0.00219 0.00000 -0.00997 -0.01029 1.88001 A5 2.09711 0.00008 0.00000 -0.01274 -0.01215 2.08496 A6 1.63911 0.00346 0.00000 0.02550 0.02610 1.66522 A7 2.18825 0.00278 0.00000 0.03010 0.02963 2.21788 A8 1.87341 -0.00012 0.00000 0.00713 0.00618 1.87959 A9 1.63360 -0.00418 0.00000 -0.04469 -0.04368 1.58992 A10 1.89774 -0.00219 0.00000 -0.00553 -0.00662 1.89112 A11 2.18064 0.00264 0.00000 0.02260 0.02246 2.20310 A12 1.87914 -0.00066 0.00000 -0.00295 -0.00429 1.87484 A13 2.11546 0.00019 0.00000 -0.01200 -0.01094 2.10452 A14 1.57453 0.00318 0.00000 0.04521 0.04708 1.62161 A15 1.64909 -0.00357 0.00000 -0.04837 -0.04802 1.60107 A16 1.83723 0.00096 0.00000 0.01189 0.00918 1.84642 A17 2.30383 -0.00055 0.00000 -0.01030 -0.00964 2.29419 A18 2.14210 -0.00040 0.00000 -0.00126 -0.00052 2.14157 A19 1.91127 0.00387 0.00000 0.03076 0.02876 1.94003 A20 1.69817 0.00103 0.00000 0.01914 0.01899 1.71716 A21 1.70474 0.00058 0.00000 0.02323 0.02378 1.72853 A22 1.58486 0.00004 0.00000 0.00314 0.00253 1.58739 A23 2.09344 -0.00136 0.00000 -0.01660 -0.01689 2.07656 A24 2.10867 0.00018 0.00000 0.00177 0.00066 2.10932 A25 2.03716 0.00068 0.00000 0.00066 0.00105 2.03821 A26 1.66384 0.00136 0.00000 0.00554 0.00645 1.67029 A27 1.72390 -0.00016 0.00000 0.00428 0.00445 1.72834 A28 1.61650 0.00014 0.00000 0.04672 0.04573 1.66224 A29 2.10252 -0.00131 0.00000 -0.01085 -0.01128 2.09124 A30 2.10815 0.00007 0.00000 -0.01294 -0.01461 2.09353 A31 2.02368 0.00081 0.00000 0.00525 0.00553 2.02921 A32 2.08590 -0.00062 0.00000 -0.01292 -0.01559 2.07030 A33 2.10890 -0.00131 0.00000 -0.01124 -0.01394 2.09495 A34 2.08585 0.00169 0.00000 0.01493 0.01172 2.09758 A35 2.08720 -0.00039 0.00000 -0.00062 -0.00133 2.08587 A36 2.09014 -0.00061 0.00000 -0.00980 -0.00957 2.08057 A37 2.06370 0.00138 0.00000 0.01268 0.01304 2.07674 A38 1.91024 0.00020 0.00000 0.00513 0.00606 1.91630 A39 1.88105 -0.00022 0.00000 0.01000 0.01099 1.89204 A40 1.97014 -0.00073 0.00000 -0.00779 -0.01106 1.95908 A41 1.86318 -0.00080 0.00000 -0.00466 -0.00518 1.85801 A42 1.91021 0.00187 0.00000 0.00865 0.00964 1.91985 A43 1.92580 -0.00037 0.00000 -0.01118 -0.01018 1.91563 A44 1.97872 0.00062 0.00000 0.00036 -0.00357 1.97515 A45 1.86298 -0.00153 0.00000 -0.01049 -0.00951 1.85347 A46 1.92631 -0.00048 0.00000 0.01187 0.01318 1.93948 A47 1.90439 0.00082 0.00000 -0.00839 -0.00747 1.89692 A48 1.92845 0.00052 0.00000 0.00462 0.00584 1.93430 A49 1.85776 -0.00005 0.00000 0.00120 0.00068 1.85845 D1 -0.13986 0.00128 0.00000 0.03082 0.03023 -0.10963 D2 -2.82468 -0.00077 0.00000 0.00749 0.00743 -2.81725 D3 1.77495 0.00204 0.00000 0.04613 0.04455 1.81951 D4 2.97315 0.00121 0.00000 0.06686 0.06664 3.03979 D5 0.28833 -0.00084 0.00000 0.04354 0.04384 0.33216 D6 -1.39522 0.00197 0.00000 0.08218 0.08096 -1.31426 D7 0.26711 -0.00220 0.00000 -0.09232 -0.09298 0.17412 D8 -2.84917 -0.00213 0.00000 -0.12400 -0.12529 -2.97446 D9 -0.03338 0.00083 0.00000 0.04356 0.04349 0.01012 D10 -2.73405 -0.00050 0.00000 0.03615 0.03602 -2.69803 D11 1.64980 0.00334 0.00000 0.09089 0.09199 1.74179 D12 2.62150 0.00202 0.00000 0.05344 0.05348 2.67498 D13 -0.07917 0.00069 0.00000 0.04603 0.04600 -0.03317 D14 -1.97851 0.00453 0.00000 0.10077 0.10198 -1.87654 D15 -1.78375 -0.00216 0.00000 0.01598 0.01579 -1.76796 D16 1.79876 -0.00350 0.00000 0.00857 0.00832 1.80708 D17 -0.10058 0.00035 0.00000 0.06331 0.06429 -0.03629 D18 -0.85537 0.00080 0.00000 -0.04666 -0.04608 -0.90146 D19 1.27361 -0.00026 0.00000 -0.05565 -0.05524 1.21837 D20 -2.97172 0.00057 0.00000 -0.04059 -0.03920 -3.01092 D21 1.07425 -0.00031 0.00000 -0.04676 -0.04621 1.02804 D22 -3.07995 -0.00137 0.00000 -0.05575 -0.05537 -3.13531 D23 -1.04210 -0.00055 0.00000 -0.04069 -0.03932 -1.08142 D24 -2.95998 0.00082 0.00000 -0.03149 -0.03115 -2.99113 D25 -0.83100 -0.00024 0.00000 -0.04048 -0.04031 -0.87130 D26 1.20685 0.00058 0.00000 -0.02542 -0.02426 1.18259 D27 0.19405 -0.00267 0.00000 -0.10173 -0.10117 0.09288 D28 -2.95452 -0.00099 0.00000 -0.04596 -0.04573 -3.00025 D29 2.91425 -0.00062 0.00000 -0.08435 -0.08425 2.83000 D30 -0.23432 0.00106 0.00000 -0.02859 -0.02881 -0.26313 D31 -1.70429 -0.00285 0.00000 -0.11419 -0.11279 -1.81709 D32 1.43032 -0.00117 0.00000 -0.05842 -0.05736 1.37297 D33 -0.88753 -0.00066 0.00000 -0.05204 -0.05150 -0.93904 D34 -3.01111 0.00037 0.00000 -0.04482 -0.04477 -3.05588 D35 1.22818 -0.00037 0.00000 -0.04795 -0.04847 1.17970 D36 1.02831 -0.00197 0.00000 -0.04288 -0.04282 0.98548 D37 -1.09527 -0.00095 0.00000 -0.03565 -0.03609 -1.13136 D38 -3.13917 -0.00169 0.00000 -0.03879 -0.03979 3.10423 D39 -3.13720 -0.00167 0.00000 -0.05320 -0.05315 3.09283 D40 1.02240 -0.00064 0.00000 -0.04597 -0.04641 0.97599 D41 -1.02149 -0.00139 0.00000 -0.04911 -0.05012 -1.07161 D42 -0.28579 0.00248 0.00000 0.11684 0.11812 -0.16767 D43 2.86196 0.00100 0.00000 0.06763 0.06879 2.93075 D44 1.12852 0.00020 0.00000 -0.05193 -0.05246 1.07606 D45 -1.70001 -0.00143 0.00000 -0.06237 -0.06257 -1.76258 D46 2.93053 0.00117 0.00000 -0.01694 -0.01740 2.91313 D47 0.10200 -0.00046 0.00000 -0.02738 -0.02751 0.07450 D48 -0.53532 -0.00051 0.00000 -0.06766 -0.06724 -0.60256 D49 2.91934 -0.00214 0.00000 -0.07809 -0.07735 2.84199 D50 0.92149 0.00157 0.00000 -0.07909 -0.07902 0.84247 D51 2.94146 0.00061 0.00000 -0.07644 -0.07584 2.86562 D52 -1.21056 -0.00048 0.00000 -0.08856 -0.08815 -1.29871 D53 2.64925 0.00282 0.00000 -0.05461 -0.05517 2.59408 D54 -1.61397 0.00186 0.00000 -0.05196 -0.05199 -1.66596 D55 0.51720 0.00077 0.00000 -0.06408 -0.06430 0.45290 D56 -0.80656 0.00083 0.00000 -0.10686 -0.10717 -0.91374 D57 1.21340 -0.00013 0.00000 -0.10421 -0.10399 1.10941 D58 -2.93862 -0.00122 0.00000 -0.11633 -0.11630 -3.05492 D59 -1.15934 0.00042 0.00000 -0.04435 -0.04390 -1.20324 D60 1.90537 -0.00327 0.00000 -0.18335 -0.18197 1.72340 D61 -2.96488 0.00007 0.00000 -0.05033 -0.05045 -3.01533 D62 0.09983 -0.00362 0.00000 -0.18933 -0.18852 -0.08868 D63 0.52069 0.00142 0.00000 0.01186 0.01103 0.53172 D64 -2.69778 -0.00228 0.00000 -0.12714 -0.12704 -2.82482 D65 1.23045 0.00038 0.00000 -0.10684 -0.10702 1.12343 D66 -2.95546 0.00075 0.00000 -0.12413 -0.12464 -3.08011 D67 -0.94353 -0.00040 0.00000 -0.12247 -0.12248 -1.06601 D68 -0.47628 -0.00130 0.00000 -0.14006 -0.13984 -0.61612 D69 1.62099 -0.00094 0.00000 -0.15735 -0.15746 1.46353 D70 -2.65027 -0.00208 0.00000 -0.15570 -0.15530 -2.80556 D71 2.99449 0.00038 0.00000 -0.07771 -0.07747 2.91701 D72 -1.19143 0.00074 0.00000 -0.09499 -0.09510 -1.28653 D73 0.82050 -0.00040 0.00000 -0.09334 -0.09293 0.72757 D74 -0.00172 -0.00058 0.00000 0.09154 0.09139 0.08967 D75 2.83152 0.00067 0.00000 0.09786 0.09746 2.92898 D76 -3.06746 0.00319 0.00000 0.22983 0.23082 -2.83664 D77 -0.23422 0.00444 0.00000 0.23615 0.23688 0.00266 D78 -0.02477 0.00013 0.00000 0.15095 0.15071 0.12593 D79 -2.09835 0.00110 0.00000 0.16967 0.16985 -1.92850 D80 2.14805 0.00037 0.00000 0.17052 0.17012 2.31816 D81 -2.15685 -0.00098 0.00000 0.14346 0.14360 -2.01324 D82 2.05276 -0.00001 0.00000 0.16218 0.16275 2.21551 D83 0.01597 -0.00074 0.00000 0.16303 0.16301 0.17898 D84 2.08104 -0.00091 0.00000 0.15052 0.15018 2.23122 D85 0.00746 0.00005 0.00000 0.16925 0.16932 0.17678 D86 -2.02933 -0.00067 0.00000 0.17010 0.16959 -1.85974 Item Value Threshold Converged? Maximum Force 0.018074 0.000450 NO RMS Force 0.002858 0.000300 NO Maximum Displacement 0.327328 0.001800 NO RMS Displacement 0.077042 0.001200 NO Predicted change in Energy=-5.944109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342939 1.133681 0.077827 2 6 0 0.265703 0.707332 -0.847124 3 6 0 0.243052 -0.677771 -0.857976 4 6 0 1.289902 -1.168028 0.065285 5 8 0 1.813536 -0.031333 0.683940 6 1 0 -0.041706 1.361427 -1.631092 7 1 0 -0.114602 -1.295364 -1.648740 8 8 0 1.781971 2.213018 0.328967 9 8 0 1.708543 -2.265011 0.272773 10 6 0 -1.412968 -1.330083 0.491551 11 6 0 -1.408842 1.401513 0.446613 12 6 0 -0.980199 0.751203 1.586419 13 6 0 -1.036203 -0.636792 1.621719 14 1 0 -1.252581 -2.391561 0.454549 15 1 0 -1.266919 2.462222 0.351341 16 1 0 -0.435216 1.287737 2.337243 17 1 0 -0.529657 -1.157218 2.409995 18 6 0 -2.449051 -0.760561 -0.462821 19 1 0 -2.236985 -1.087733 -1.471239 20 1 0 -3.417956 -1.173849 -0.202977 21 6 0 -2.508309 0.789735 -0.409044 22 1 0 -3.447525 1.086236 0.047372 23 1 0 -2.505558 1.209514 -1.405922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482479 0.000000 3 C 2.316643 1.385330 0.000000 4 C 2.302354 2.323456 1.479411 0.000000 5 O 1.395024 2.299036 2.293863 1.396067 0.000000 6 H 2.211225 1.066277 2.199346 3.324006 3.277358 7 H 3.317487 2.190436 1.065197 2.219624 3.279770 8 O 1.191968 2.439128 3.483355 3.426825 2.272468 9 O 3.423853 3.488664 2.438358 1.192343 2.273631 10 C 3.719720 2.959907 2.233637 2.741071 3.483403 11 C 2.789271 2.227049 2.958738 3.745820 3.534557 12 C 2.796266 2.734287 3.084376 3.339259 3.038385 13 C 3.343425 3.097873 2.790530 2.848765 3.060559 14 H 4.393856 3.688181 2.626160 2.848294 3.876128 15 H 2.941290 2.620094 3.688091 4.449480 3.977140 16 H 2.879327 3.311850 3.812177 3.764121 3.087109 17 H 3.767471 3.836400 3.392136 2.967924 3.120487 18 C 4.273130 3.110031 2.722209 3.797986 4.473979 19 H 4.488891 3.142487 2.587420 3.847893 4.708237 20 H 5.298081 4.186062 3.752079 4.715498 5.427750 21 C 3.897108 2.809599 3.150412 4.299328 4.532892 22 H 4.790795 3.838197 4.189479 5.246450 5.415990 23 H 4.125311 2.871295 3.378897 4.714093 4.955986 6 7 8 9 10 6 H 0.000000 7 H 2.657849 0.000000 8 O 2.809420 4.451635 0.000000 9 O 4.454113 2.820689 4.478983 0.000000 10 C 3.691910 2.503559 4.773639 3.265852 0.000000 11 C 2.487474 3.652220 3.294490 4.815777 2.731969 12 C 3.406688 3.924787 3.368629 4.248829 2.391187 13 C 3.944957 3.461065 4.211261 3.464734 1.378363 14 H 4.461058 2.630679 5.516015 2.969396 1.074165 15 H 2.577390 4.409945 3.059139 5.586258 3.797705 16 H 3.988479 4.760595 3.131330 4.634626 3.348964 17 H 4.786654 4.082241 4.586152 3.287014 2.119091 18 C 3.415114 2.672465 5.231697 4.482193 1.519424 19 H 3.292899 2.139889 5.503426 4.471549 2.142494 20 H 4.457152 3.607928 6.228408 5.262886 2.127617 21 C 2.811470 3.407978 4.580054 5.251493 2.550386 22 H 3.806911 4.433643 5.356917 6.153592 3.189877 23 H 2.478779 3.471317 4.732839 5.713929 3.353164 11 12 13 14 15 11 C 0.000000 12 C 1.380506 0.000000 13 C 2.382105 1.389573 0.000000 14 H 3.796300 3.351461 2.118565 0.000000 15 H 1.074394 2.129604 3.357228 4.854902 0.000000 16 H 2.129641 1.071733 2.139386 4.213058 2.452540 17 H 3.342894 2.126814 1.071826 2.422806 4.228706 18 C 2.565867 2.939787 2.521263 2.221097 3.527978 19 H 3.249666 3.782918 3.348375 2.525407 4.106703 20 H 3.330315 3.584749 3.048064 2.569828 4.260897 21 C 1.521595 2.513658 2.885494 3.527505 2.217307 22 H 2.101196 2.927220 3.355871 4.132632 2.596301 23 H 2.161374 3.389819 3.838549 4.242528 2.488268 16 17 18 19 20 16 H 0.000000 17 H 2.447860 0.000000 18 C 4.011411 3.477712 0.000000 19 H 4.836710 4.240728 1.081166 0.000000 20 H 4.626971 3.894890 1.084943 1.735107 0.000000 21 C 3.476753 3.956345 1.552360 2.174111 2.173840 22 H 3.789211 4.373675 2.160534 2.915086 2.274100 23 H 4.278285 4.905795 2.184909 2.313816 2.821341 21 22 23 21 C 0.000000 22 H 1.085521 0.000000 23 H 1.081660 1.736249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.449125 1.146247 -0.231046 2 6 0 0.331992 0.685098 -1.089592 3 6 0 0.333399 -0.700158 -1.075310 4 6 0 1.436383 -1.155876 -0.201007 5 8 0 1.971889 0.000524 0.369060 6 1 0 -0.028219 1.319569 -1.867179 7 1 0 -0.054755 -1.337953 -1.835046 8 8 0 1.881646 2.237201 -0.022401 9 8 0 1.884877 -2.241710 0.002708 10 6 0 -1.236705 -1.355578 0.371872 11 6 0 -1.283487 1.374433 0.279638 12 6 0 -0.783386 0.752254 1.405954 13 6 0 -0.812775 -0.635616 1.468148 14 1 0 -1.059685 -2.414706 0.344676 15 1 0 -1.165689 2.435471 0.158622 16 1 0 -0.208882 1.311438 2.117198 17 1 0 -0.255885 -1.133032 2.237083 18 6 0 -2.332001 -0.821005 -0.535437 19 1 0 -2.168055 -1.162846 -1.547952 20 1 0 -3.278232 -1.245732 -0.217074 21 6 0 -2.415840 0.728797 -0.505335 22 1 0 -3.334587 1.017714 -0.004549 23 1 0 -2.473534 1.130369 -1.508031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338083 0.8977951 0.6739838 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7843530806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.012305 -0.002217 0.005668 Ang= -1.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608065026 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0020 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 -0.001586635 -0.002563129 -0.000082695 2 6 0.001117057 -0.009840565 0.000383620 3 6 0.000288972 0.009257315 0.003419082 4 6 0.005098924 0.004379468 -0.008924935 5 8 0.001168710 0.000508090 0.002719499 6 1 -0.002219101 -0.001161428 0.000026694 7 1 -0.000180849 -0.000548784 0.001353385 8 8 -0.000008556 -0.000800599 0.000584974 9 8 -0.002635514 0.000553581 0.003442983 10 6 0.000789536 0.005932358 -0.000383490 11 6 0.006883427 -0.006279251 0.000264892 12 6 -0.010903548 0.006757081 -0.006055876 13 6 0.005708400 -0.005843741 -0.003910568 14 1 -0.000710685 0.000143132 0.000023887 15 1 0.001416371 -0.000696417 0.000815038 16 1 -0.001084840 -0.000247427 0.000850140 17 1 -0.000743028 -0.000598899 0.001069732 18 6 0.000974006 -0.002596167 -0.002852427 19 1 -0.002382647 -0.001666071 0.000324582 20 1 0.000134249 0.001230371 0.002085101 21 6 -0.002505552 0.003253122 0.004399060 22 1 -0.000295907 0.000269684 0.000195775 23 1 0.001677209 0.000558277 0.000251548 ------------------------------------------------------------------- Cartesian Forces: Max 0.010903548 RMS 0.003511532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009391008 RMS 0.001511493 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 --- -0.08010 0.00114 0.00358 0.00808 0.00915 Eigenvalues --- 0.01197 0.01348 0.01684 0.02268 0.02336 Eigenvalues --- 0.02681 0.02871 0.03326 0.03427 0.04100 Eigenvalues --- 0.04483 0.04858 0.05196 0.06094 0.06994 Eigenvalues --- 0.07115 0.07399 0.07852 0.08265 0.08442 Eigenvalues --- 0.08824 0.09020 0.09863 0.11101 0.11847 Eigenvalues --- 0.12448 0.13254 0.14072 0.14654 0.15476 Eigenvalues --- 0.15732 0.17641 0.20024 0.23633 0.24174 Eigenvalues --- 0.24983 0.25805 0.26792 0.28397 0.29148 Eigenvalues --- 0.29355 0.30299 0.35506 0.35510 0.35782 Eigenvalues --- 0.35789 0.35802 0.35810 0.36023 0.36043 Eigenvalues --- 0.36879 0.37108 0.37185 0.41614 0.58516 Eigenvalues --- 0.65280 1.10359 1.146261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52814 0.49798 0.29409 -0.18917 -0.15694 D49 D63 D12 D48 D2 1 0.15406 -0.12577 0.12304 0.12235 -0.11877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00375 -0.00398 0.00172 -0.08010 2 R2 0.06794 0.02755 0.00018 0.00114 3 R3 -0.00050 0.00552 -0.00145 0.00358 4 R4 0.01542 -0.18917 0.00110 0.00808 5 R5 0.00299 -0.00295 0.00174 0.00915 6 R6 -0.34319 0.52814 -0.00222 0.01197 7 R7 0.00313 -0.00195 -0.00540 0.01348 8 R8 0.00320 -0.00270 -0.00173 0.01684 9 R9 -0.33320 0.49798 0.00113 0.02268 10 R10 0.06677 0.02391 -0.00034 0.02336 11 R11 -0.00058 0.00569 -0.00052 0.02681 12 R12 0.02447 -0.11752 0.00338 0.02871 13 R13 0.00108 -0.00511 -0.00085 0.03326 14 R14 0.00920 0.00385 -0.00218 0.03427 15 R15 0.02317 -0.11444 -0.00146 0.04100 16 R16 0.00104 -0.00394 -0.00002 0.04483 17 R17 0.00783 0.00302 -0.00008 0.04858 18 R18 -0.25431 0.29409 -0.00006 0.05196 19 R19 -0.00015 0.00574 -0.00134 0.06094 20 R20 -0.00016 0.00525 -0.00088 0.06994 21 R21 0.00056 0.00267 0.00190 0.07115 22 R22 -0.00065 0.00329 0.00004 0.07399 23 R23 -0.25700 0.01749 0.00151 0.07852 24 R24 -0.00076 0.00328 -0.00055 0.08265 25 R25 0.00046 0.00252 0.00184 0.08442 26 A1 -0.06957 -0.01381 -0.00139 0.08824 27 A2 0.00705 0.00819 -0.00187 0.09020 28 A3 0.06178 0.00539 -0.00093 0.09863 29 A4 0.02833 0.03335 -0.00043 0.11101 30 A5 -0.13783 -0.00666 -0.00048 0.11847 31 A6 0.07012 -0.04672 -0.00015 0.12448 32 A7 0.04725 0.02979 0.00124 0.13254 33 A8 0.02032 0.00609 0.00001 0.14072 34 A9 0.02709 -0.07898 0.00179 0.14654 35 A10 0.03042 0.03329 0.00155 0.15476 36 A11 0.05009 0.02776 -0.00019 0.15732 37 A12 0.03198 0.01065 0.00393 0.17641 38 A13 -0.13980 -0.01122 -0.00091 0.20024 39 A14 0.06803 -0.04565 0.00047 0.23633 40 A15 0.02012 -0.07938 0.00929 0.24174 41 A16 -0.06948 -0.01338 0.00025 0.24983 42 A17 0.01024 0.00676 -0.00222 0.25805 43 A18 0.06397 0.00785 -0.00281 0.26792 44 A19 0.04209 -0.03764 0.00242 0.28397 45 A20 0.00538 -0.04035 0.00189 0.29148 46 A21 0.04846 -0.03440 -0.00099 0.29355 47 A22 0.03971 -0.06812 0.00011 0.30299 48 A23 0.05290 0.00493 0.00023 0.35506 49 A24 -0.15639 0.02277 -0.00023 0.35510 50 A25 0.06768 0.02475 -0.00047 0.35782 51 A26 0.02241 -0.04918 -0.00048 0.35789 52 A27 0.03945 -0.02694 -0.00029 0.35802 53 A28 0.02900 -0.07240 0.00025 0.35810 54 A29 0.05124 0.00604 0.00021 0.36023 55 A30 -0.15395 0.02713 -0.00013 0.36043 56 A31 0.06521 0.02538 -0.00109 0.36879 57 A32 0.05565 0.00028 0.00058 0.37108 58 A33 -0.00974 0.00921 0.00186 0.37185 59 A34 -0.04549 -0.01512 -0.01023 0.41614 60 A35 0.05559 0.00242 0.00091 0.58516 61 A36 -0.00830 0.00542 -0.00553 0.65280 62 A37 -0.04386 -0.01571 0.00016 1.10359 63 A38 -0.00105 0.01067 -0.00210 1.14626 64 A39 -0.00289 -0.01338 0.000001000.00000 65 A40 0.05276 0.03023 0.000001000.00000 66 A41 0.00200 -0.00953 0.000001000.00000 67 A42 -0.03950 -0.00798 0.000001000.00000 68 A43 -0.01352 -0.01226 0.000001000.00000 69 A44 0.05064 0.03267 0.000001000.00000 70 A45 0.00263 -0.01443 0.000001000.00000 71 A46 -0.00386 0.01017 0.000001000.00000 72 A47 -0.00927 -0.01354 0.000001000.00000 73 A48 -0.04254 -0.00844 0.000001000.00000 74 A49 0.00149 -0.01004 0.000001000.00000 75 D1 -0.11216 0.00401 0.000001000.00000 76 D2 -0.00513 -0.11877 0.000001000.00000 77 D3 -0.05770 0.00031 0.000001000.00000 78 D4 -0.00197 0.03721 0.000001000.00000 79 D5 0.10506 -0.08557 0.000001000.00000 80 D6 0.05249 0.03351 0.000001000.00000 81 D7 0.19586 -0.01319 0.000001000.00000 82 D8 0.09718 -0.04282 0.000001000.00000 83 D9 -0.00094 -0.00022 0.000001000.00000 84 D10 0.17960 -0.11800 0.000001000.00000 85 D11 0.09875 -0.03472 0.000001000.00000 86 D12 -0.17886 0.12304 0.000001000.00000 87 D13 0.00168 0.00526 0.000001000.00000 88 D14 -0.07917 0.08853 0.000001000.00000 89 D15 -0.09868 0.03665 0.000001000.00000 90 D16 0.08186 -0.08113 0.000001000.00000 91 D17 0.00101 0.00215 0.000001000.00000 92 D18 -0.14213 -0.00261 0.000001000.00000 93 D19 -0.07511 -0.01429 0.000001000.00000 94 D20 0.00600 -0.00967 0.000001000.00000 95 D21 -0.08088 0.01693 0.000001000.00000 96 D22 -0.01386 0.00525 0.000001000.00000 97 D23 0.06725 0.00987 0.000001000.00000 98 D24 -0.01187 0.01713 0.000001000.00000 99 D25 0.05515 0.00545 0.000001000.00000 100 D26 0.13626 0.01007 0.000001000.00000 101 D27 0.11445 -0.00336 0.000001000.00000 102 D28 -0.00073 -0.03294 0.000001000.00000 103 D29 -0.00147 0.11713 0.000001000.00000 104 D30 -0.11665 0.08755 0.000001000.00000 105 D31 0.04996 -0.00354 0.000001000.00000 106 D32 -0.06522 -0.03312 0.000001000.00000 107 D33 0.07340 -0.01510 0.000001000.00000 108 D34 0.00345 0.00012 0.000001000.00000 109 D35 -0.07775 -0.00882 0.000001000.00000 110 D36 0.13518 0.00593 0.000001000.00000 111 D37 0.06522 0.02115 0.000001000.00000 112 D38 -0.01598 0.01221 0.000001000.00000 113 D39 0.00091 -0.01444 0.000001000.00000 114 D40 -0.06905 0.00078 0.000001000.00000 115 D41 -0.15025 -0.00816 0.000001000.00000 116 D42 -0.19629 0.01254 0.000001000.00000 117 D43 -0.09509 0.03892 0.000001000.00000 118 D44 -0.06035 0.02164 0.000001000.00000 119 D45 -0.06531 0.05335 0.000001000.00000 120 D46 0.01634 -0.04234 0.000001000.00000 121 D47 0.01138 -0.01063 0.000001000.00000 122 D48 -0.07739 0.12235 0.000001000.00000 123 D49 -0.08235 0.15406 0.000001000.00000 124 D50 0.05195 -0.00529 0.000001000.00000 125 D51 0.05214 -0.01838 0.000001000.00000 126 D52 0.06694 -0.02357 0.000001000.00000 127 D53 0.06277 -0.09128 0.000001000.00000 128 D54 0.06296 -0.10437 0.000001000.00000 129 D55 0.07776 -0.10956 0.000001000.00000 130 D56 -0.03067 0.06587 0.000001000.00000 131 D57 -0.03047 0.05278 0.000001000.00000 132 D58 -0.01568 0.04759 0.000001000.00000 133 D59 0.06458 -0.01680 0.000001000.00000 134 D60 0.06122 -0.04797 0.000001000.00000 135 D61 -0.00816 0.04371 0.000001000.00000 136 D62 -0.01153 0.01253 0.000001000.00000 137 D63 0.08172 -0.12577 0.000001000.00000 138 D64 0.07836 -0.15694 0.000001000.00000 139 D65 -0.04486 0.01029 0.000001000.00000 140 D66 -0.02560 0.00292 0.000001000.00000 141 D67 -0.02430 -0.01200 0.000001000.00000 142 D68 -0.05904 0.10609 0.000001000.00000 143 D69 -0.03979 0.09872 0.000001000.00000 144 D70 -0.03848 0.08380 0.000001000.00000 145 D71 0.02857 -0.05318 0.000001000.00000 146 D72 0.04783 -0.06055 0.000001000.00000 147 D73 0.04913 -0.07547 0.000001000.00000 148 D74 -0.01066 0.00852 0.000001000.00000 149 D75 0.00042 -0.01946 0.000001000.00000 150 D76 -0.01185 0.03665 0.000001000.00000 151 D77 -0.00077 0.00868 0.000001000.00000 152 D78 -0.01199 0.00937 0.000001000.00000 153 D79 -0.03986 0.01646 0.000001000.00000 154 D80 -0.01191 0.04150 0.000001000.00000 155 D81 -0.01885 -0.01954 0.000001000.00000 156 D82 -0.04672 -0.01245 0.000001000.00000 157 D83 -0.01877 0.01259 0.000001000.00000 158 D84 0.00985 0.00394 0.000001000.00000 159 D85 -0.01802 0.01103 0.000001000.00000 160 D86 0.00993 0.03607 0.000001000.00000 RFO step: Lambda0=3.689231134D-05 Lambda=-4.37325938D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03220439 RMS(Int)= 0.00092857 Iteration 2 RMS(Cart)= 0.00093285 RMS(Int)= 0.00038571 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00038570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00026 0.00000 -0.00128 -0.00157 2.79991 R2 2.63621 -0.00268 0.00000 -0.00652 -0.00683 2.62938 R3 2.25249 -0.00060 0.00000 0.00038 0.00038 2.25288 R4 2.61790 -0.00939 0.00000 -0.04400 -0.04396 2.57393 R5 2.01497 -0.00009 0.00000 -0.00137 -0.00137 2.01360 R6 4.20851 -0.00086 0.00000 -0.02067 -0.02061 4.18790 R7 2.79568 -0.00068 0.00000 -0.00138 -0.00101 2.79467 R8 2.01293 -0.00063 0.00000 -0.00182 -0.00182 2.01111 R9 4.22096 0.00058 0.00000 -0.03009 -0.03021 4.19075 R10 2.63818 -0.00151 0.00000 -0.00566 -0.00558 2.63261 R11 2.25320 -0.00084 0.00000 0.00012 0.00012 2.25332 R12 2.60473 -0.00458 0.00000 -0.00237 -0.00208 2.60264 R13 2.02988 -0.00025 0.00000 -0.00096 -0.00096 2.02892 R14 2.87130 -0.00048 0.00000 0.00333 0.00339 2.87469 R15 2.60878 -0.00896 0.00000 -0.00924 -0.00925 2.59953 R16 2.03031 -0.00057 0.00000 -0.00161 -0.00161 2.02870 R17 2.87540 -0.00260 0.00000 -0.01358 -0.01378 2.86162 R18 2.62591 0.00140 0.00000 0.00583 0.00612 2.63203 R19 2.02528 -0.00008 0.00000 0.00058 0.00058 2.02586 R20 2.02546 0.00073 0.00000 0.00202 0.00202 2.02748 R21 2.04311 -0.00027 0.00000 -0.00033 -0.00033 2.04277 R22 2.05025 -0.00009 0.00000 -0.00006 -0.00006 2.05018 R23 2.93353 0.00085 0.00000 0.01340 0.01320 2.94674 R24 2.05134 0.00041 0.00000 0.00066 0.00066 2.05200 R25 2.04404 -0.00001 0.00000 -0.00001 -0.00001 2.04404 A1 1.85046 0.00178 0.00000 0.00497 0.00471 1.85517 A2 2.29097 -0.00010 0.00000 -0.00393 -0.00396 2.28701 A3 2.14173 -0.00168 0.00000 -0.00086 -0.00089 2.14084 A4 1.88001 0.00033 0.00000 0.00714 0.00704 1.88705 A5 2.08496 0.00040 0.00000 0.01427 0.01359 2.09854 A6 1.66522 -0.00075 0.00000 -0.01360 -0.01354 1.65168 A7 2.21788 -0.00044 0.00000 -0.00198 -0.00208 2.21580 A8 1.87959 0.00113 0.00000 0.01230 0.01193 1.89152 A9 1.58992 -0.00093 0.00000 -0.03633 -0.03604 1.55389 A10 1.89112 -0.00036 0.00000 -0.00173 -0.00159 1.88953 A11 2.20310 0.00057 0.00000 0.01372 0.01349 2.21659 A12 1.87484 -0.00013 0.00000 0.00089 0.00034 1.87518 A13 2.10452 -0.00027 0.00000 -0.00662 -0.00656 2.09797 A14 1.62161 0.00137 0.00000 0.03390 0.03399 1.65560 A15 1.60107 -0.00095 0.00000 -0.04167 -0.04130 1.55977 A16 1.84642 0.00225 0.00000 0.00931 0.00860 1.85502 A17 2.29419 -0.00014 0.00000 -0.00420 -0.00623 2.28795 A18 2.14157 -0.00198 0.00000 -0.00071 -0.00277 2.13881 A19 1.94003 -0.00414 0.00000 -0.01379 -0.01344 1.92659 A20 1.71716 -0.00109 0.00000 -0.01568 -0.01589 1.70128 A21 1.72853 0.00042 0.00000 -0.00377 -0.00370 1.72482 A22 1.58739 0.00192 0.00000 0.03226 0.03239 1.61978 A23 2.07656 -0.00039 0.00000 0.00173 0.00187 2.07843 A24 2.10932 0.00048 0.00000 -0.00512 -0.00516 2.10416 A25 2.03821 -0.00052 0.00000 -0.00111 -0.00129 2.03692 A26 1.67029 0.00004 0.00000 0.03018 0.03002 1.70031 A27 1.72834 0.00001 0.00000 -0.01450 -0.01455 1.71380 A28 1.66224 0.00150 0.00000 0.00979 0.01034 1.67258 A29 2.09124 -0.00028 0.00000 -0.00367 -0.00332 2.08792 A30 2.09353 0.00002 0.00000 -0.01739 -0.01806 2.07548 A31 2.02921 -0.00033 0.00000 0.01062 0.01054 2.03975 A32 2.07030 0.00101 0.00000 0.00499 0.00274 2.07304 A33 2.09495 -0.00002 0.00000 -0.00644 -0.00739 2.08757 A34 2.09758 -0.00123 0.00000 -0.01649 -0.01730 2.08027 A35 2.08587 -0.00110 0.00000 -0.00569 -0.00672 2.07915 A36 2.08057 0.00073 0.00000 0.00975 0.00972 2.09030 A37 2.07674 0.00070 0.00000 0.00959 0.00946 2.08620 A38 1.91630 0.00071 0.00000 0.01562 0.01550 1.93181 A39 1.89204 0.00039 0.00000 -0.01689 -0.01700 1.87504 A40 1.95908 -0.00195 0.00000 0.00161 0.00114 1.96021 A41 1.85801 -0.00041 0.00000 -0.00390 -0.00371 1.85429 A42 1.91985 0.00095 0.00000 0.01924 0.01917 1.93901 A43 1.91563 0.00040 0.00000 -0.01661 -0.01671 1.89892 A44 1.97515 -0.00001 0.00000 -0.00788 -0.00830 1.96685 A45 1.85347 -0.00050 0.00000 -0.00012 0.00006 1.85353 A46 1.93948 -0.00048 0.00000 -0.00344 -0.00334 1.93614 A47 1.89692 0.00105 0.00000 0.00198 0.00193 1.89885 A48 1.93430 -0.00030 0.00000 0.00741 0.00767 1.94196 A49 1.85845 0.00030 0.00000 0.00246 0.00238 1.86082 D1 -0.10963 0.00016 0.00000 0.02727 0.02752 -0.08211 D2 -2.81725 -0.00030 0.00000 -0.01094 -0.01129 -2.82855 D3 1.81951 0.00116 0.00000 0.03693 0.03672 1.85622 D4 3.03979 0.00010 0.00000 -0.00006 0.00033 3.04012 D5 0.33216 -0.00036 0.00000 -0.03827 -0.03849 0.29368 D6 -1.31426 0.00109 0.00000 0.00960 0.00952 -1.30474 D7 0.17412 0.00021 0.00000 -0.03441 -0.03425 0.13987 D8 -2.97446 0.00027 0.00000 -0.01002 -0.00991 -2.98437 D9 0.01012 -0.00101 0.00000 -0.01298 -0.01293 -0.00281 D10 -2.69803 -0.00075 0.00000 -0.02356 -0.02378 -2.72181 D11 1.74179 0.00033 0.00000 0.02459 0.02465 1.76644 D12 2.67498 -0.00021 0.00000 0.03454 0.03455 2.70953 D13 -0.03317 0.00004 0.00000 0.02396 0.02370 -0.00947 D14 -1.87654 0.00113 0.00000 0.07211 0.07213 -1.80440 D15 -1.76796 -0.00074 0.00000 -0.00538 -0.00526 -1.77322 D16 1.80708 -0.00049 0.00000 -0.01596 -0.01611 1.79097 D17 -0.03629 0.00060 0.00000 0.03219 0.03232 -0.00397 D18 -0.90146 -0.00061 0.00000 -0.04646 -0.04648 -0.94794 D19 1.21837 -0.00090 0.00000 -0.04590 -0.04578 1.17259 D20 -3.01092 -0.00089 0.00000 -0.03545 -0.03540 -3.04632 D21 1.02804 -0.00030 0.00000 -0.04121 -0.04150 0.98655 D22 -3.13531 -0.00058 0.00000 -0.04065 -0.04080 3.10707 D23 -1.08142 -0.00058 0.00000 -0.03019 -0.03042 -1.11184 D24 -2.99113 -0.00085 0.00000 -0.05544 -0.05576 -3.04689 D25 -0.87130 -0.00113 0.00000 -0.05488 -0.05506 -0.92636 D26 1.18259 -0.00113 0.00000 -0.04442 -0.04468 1.13791 D27 0.09288 0.00142 0.00000 -0.00602 -0.00625 0.08663 D28 -3.00025 -0.00171 0.00000 -0.11202 -0.11203 -3.11229 D29 2.83000 0.00143 0.00000 0.00975 0.00952 2.83952 D30 -0.26313 -0.00170 0.00000 -0.09625 -0.09627 -0.35940 D31 -1.81709 0.00112 0.00000 -0.01921 -0.01909 -1.83618 D32 1.37297 -0.00202 0.00000 -0.12521 -0.12488 1.24808 D33 -0.93904 -0.00072 0.00000 -0.03891 -0.03859 -0.97762 D34 -3.05588 -0.00012 0.00000 -0.03539 -0.03533 -3.09120 D35 1.17970 0.00001 0.00000 -0.03993 -0.03986 1.13984 D36 0.98548 -0.00064 0.00000 -0.02862 -0.02795 0.95754 D37 -1.13136 -0.00004 0.00000 -0.02510 -0.02469 -1.15604 D38 3.10423 0.00009 0.00000 -0.02964 -0.02922 3.07500 D39 3.09283 -0.00089 0.00000 -0.03626 -0.03628 3.05655 D40 0.97599 -0.00029 0.00000 -0.03274 -0.03302 0.94297 D41 -1.07161 -0.00017 0.00000 -0.03728 -0.03756 -1.10917 D42 -0.16767 -0.00088 0.00000 0.02605 0.02612 -0.14156 D43 2.93075 0.00196 0.00000 0.12031 0.12053 3.05128 D44 1.07606 0.00130 0.00000 0.06069 0.06047 1.13653 D45 -1.76258 -0.00002 0.00000 0.00869 0.00856 -1.75402 D46 2.91313 0.00100 0.00000 0.04713 0.04694 2.96007 D47 0.07450 -0.00031 0.00000 -0.00487 -0.00498 0.06952 D48 -0.60256 -0.00040 0.00000 0.03326 0.03305 -0.56951 D49 2.84199 -0.00172 0.00000 -0.01875 -0.01886 2.82313 D50 0.84247 0.00156 0.00000 0.06217 0.06236 0.90483 D51 2.86562 0.00167 0.00000 0.05653 0.05664 2.92225 D52 -1.29871 0.00118 0.00000 0.02519 0.02522 -1.27349 D53 2.59408 0.00151 0.00000 0.06284 0.06276 2.65684 D54 -1.66596 0.00162 0.00000 0.05720 0.05704 -1.60892 D55 0.45290 0.00114 0.00000 0.02586 0.02562 0.47852 D56 -0.91374 0.00016 0.00000 0.04987 0.04987 -0.86387 D57 1.10941 0.00027 0.00000 0.04423 0.04415 1.15356 D58 -3.05492 -0.00022 0.00000 0.01289 0.01273 -3.04219 D59 -1.20324 0.00154 0.00000 0.07969 0.07991 -1.12334 D60 1.72340 0.00016 0.00000 -0.01579 -0.01584 1.70756 D61 -3.01533 0.00157 0.00000 0.07912 0.07944 -2.93589 D62 -0.08868 0.00019 0.00000 -0.01636 -0.01631 -0.10499 D63 0.53172 0.00332 0.00000 0.10587 0.10589 0.63761 D64 -2.82482 0.00195 0.00000 0.01039 0.01014 -2.81468 D65 1.12343 -0.00120 0.00000 -0.00471 -0.00474 1.11869 D66 -3.08011 -0.00024 0.00000 -0.00686 -0.00706 -3.08716 D67 -1.06601 -0.00042 0.00000 -0.00574 -0.00589 -1.07190 D68 -0.61612 -0.00215 0.00000 -0.04258 -0.04218 -0.65830 D69 1.46353 -0.00119 0.00000 -0.04472 -0.04449 1.41903 D70 -2.80556 -0.00136 0.00000 -0.04360 -0.04333 -2.84889 D71 2.91701 -0.00047 0.00000 -0.01382 -0.01356 2.90345 D72 -1.28653 0.00049 0.00000 -0.01596 -0.01587 -1.30240 D73 0.72757 0.00032 0.00000 -0.01484 -0.01471 0.71286 D74 0.08967 -0.00195 0.00000 -0.09657 -0.09652 -0.00685 D75 2.92898 -0.00063 0.00000 -0.04464 -0.04468 2.88430 D76 -2.83664 -0.00073 0.00000 -0.00222 -0.00242 -2.83906 D77 0.00266 0.00059 0.00000 0.04971 0.04942 0.05208 D78 0.12593 -0.00004 0.00000 -0.01658 -0.01647 0.10946 D79 -1.92850 -0.00010 0.00000 -0.01297 -0.01279 -1.94129 D80 2.31816 -0.00092 0.00000 -0.02136 -0.02127 2.29690 D81 -2.01324 -0.00027 0.00000 -0.05156 -0.05163 -2.06488 D82 2.21551 -0.00034 0.00000 -0.04795 -0.04795 2.16755 D83 0.17898 -0.00116 0.00000 -0.05634 -0.05643 0.12256 D84 2.23122 -0.00056 0.00000 -0.04832 -0.04829 2.18293 D85 0.17678 -0.00062 0.00000 -0.04471 -0.04461 0.13217 D86 -1.85974 -0.00144 0.00000 -0.05310 -0.05308 -1.91282 Item Value Threshold Converged? Maximum Force 0.009391 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.154641 0.001800 NO RMS Displacement 0.032255 0.001200 NO Predicted change in Energy=-2.599731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335715 1.143397 0.072180 2 6 0 0.268690 0.684069 -0.847469 3 6 0 0.264595 -0.677990 -0.844908 4 6 0 1.328559 -1.142900 0.071017 5 8 0 1.854708 -0.000653 0.670356 6 1 0 -0.083636 1.324287 -1.622961 7 1 0 -0.098237 -1.318835 -1.613195 8 8 0 1.750937 2.236278 0.305581 9 8 0 1.693438 -2.242115 0.354605 10 6 0 -1.405280 -1.335174 0.458012 11 6 0 -1.392294 1.390131 0.438568 12 6 0 -1.018692 0.733144 1.587959 13 6 0 -1.021749 -0.659645 1.595294 14 1 0 -1.249124 -2.396011 0.403433 15 1 0 -1.216747 2.445476 0.349532 16 1 0 -0.469437 1.258785 2.343798 17 1 0 -0.516322 -1.185435 2.382183 18 6 0 -2.458836 -0.750539 -0.470605 19 1 0 -2.309195 -1.096571 -1.483722 20 1 0 -3.421402 -1.139815 -0.156025 21 6 0 -2.502590 0.807021 -0.410159 22 1 0 -3.433740 1.112991 0.057238 23 1 0 -2.497994 1.238415 -1.402056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481647 0.000000 3 C 2.303431 1.362067 0.000000 4 C 2.286309 2.303205 1.478877 0.000000 5 O 1.391408 2.299584 2.298536 1.393115 0.000000 6 H 2.218283 1.065552 2.176176 3.309209 3.282064 7 H 3.310482 2.175453 1.064234 2.214332 3.281189 8 O 1.192172 2.436377 3.467822 3.413542 2.268851 9 O 3.416054 3.469502 2.434525 1.192407 2.269330 10 C 3.715539 2.929812 2.217651 2.767781 3.528959 11 C 2.763540 2.216141 2.944438 3.735557 3.539919 12 C 2.830040 2.755189 3.091434 3.366043 3.104332 13 C 3.335937 3.072115 2.758551 2.842694 3.092537 14 H 4.395285 3.654504 2.607930 2.885348 3.929727 15 H 2.878784 2.596514 3.657471 4.408242 3.939582 16 H 2.903814 3.325554 3.802334 3.763830 3.128616 17 H 3.766910 3.813389 3.358787 2.957514 3.155288 18 C 4.275538 3.104758 2.749990 3.845993 4.524465 19 H 4.552324 3.197028 2.684714 3.956338 4.814475 20 H 5.281600 4.173898 3.778150 4.755385 5.460579 21 C 3.883089 2.808264 3.170422 4.325670 4.561347 22 H 4.769575 3.835421 4.207037 5.269604 5.439099 23 H 4.108494 2.875657 3.408066 4.741636 4.977568 6 7 8 9 10 6 H 0.000000 7 H 2.643180 0.000000 8 O 2.813656 4.442969 0.000000 9 O 4.448369 2.816875 4.479030 0.000000 10 C 3.626282 2.449189 4.768669 3.230370 0.000000 11 C 2.442708 3.636318 3.257845 4.766761 2.725405 12 C 3.396143 3.912191 3.402168 4.210580 2.388340 13 C 3.895280 3.403205 4.211593 3.378723 1.377260 14 H 4.393773 2.559616 5.519786 2.946989 1.073656 15 H 2.536086 4.390147 2.975373 5.517492 3.786902 16 H 3.986014 4.737056 3.168577 4.570692 3.340751 17 H 4.746272 4.019407 4.600093 3.179731 2.124877 18 C 3.357738 2.683449 5.219744 4.488558 1.521220 19 H 3.291360 2.225870 5.549249 4.551131 2.155070 20 H 4.400497 3.633017 6.193882 5.257129 2.116591 21 C 2.754957 3.427458 4.543957 5.242971 2.558673 22 H 3.753786 4.453055 5.310774 6.134584 3.204494 23 H 2.425963 3.513251 4.686701 5.724338 3.358160 11 12 13 14 15 11 C 0.000000 12 C 1.375613 0.000000 13 C 2.382625 1.392812 0.000000 14 H 3.789010 3.353776 2.118301 0.000000 15 H 1.073544 2.122500 3.351376 4.841895 0.000000 16 H 2.121042 1.072041 2.132061 4.210755 2.437992 17 H 3.343427 2.136378 1.072896 2.432683 4.219689 18 C 2.558627 2.917707 2.518217 2.221468 3.525609 19 H 3.274079 3.801116 3.365823 2.524609 4.135258 20 H 3.297187 3.510337 3.009321 2.570956 4.239150 21 C 1.514302 2.489957 2.892376 3.534476 2.216992 22 H 2.095165 2.884415 3.365346 4.147950 2.603076 23 H 2.152553 3.373992 3.842660 4.246000 2.483274 16 17 18 19 20 16 H 0.000000 17 H 2.444971 0.000000 18 C 3.989481 3.478634 0.000000 19 H 4.856164 4.262337 1.080990 0.000000 20 H 4.551538 3.857988 1.084909 1.732528 0.000000 21 C 3.452836 3.963876 1.559346 2.193992 2.167710 22 H 3.746559 4.381719 2.168363 2.919131 2.262911 23 H 4.259915 4.911470 2.196604 2.344029 2.839234 21 22 23 21 C 0.000000 22 H 1.085872 0.000000 23 H 1.081657 1.738071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.443580 1.148306 -0.221609 2 6 0 0.330435 0.676731 -1.078233 3 6 0 0.343983 -0.685268 -1.078749 4 6 0 1.465719 -1.137887 -0.227912 5 8 0 2.011409 0.010077 0.342326 6 1 0 -0.074960 1.313628 -1.830175 7 1 0 -0.055032 -1.329473 -1.825999 8 8 0 1.857713 2.246082 -0.010296 9 8 0 1.860685 -2.232755 0.031122 10 6 0 -1.238020 -1.366218 0.318229 11 6 0 -1.261185 1.359055 0.304685 12 6 0 -0.812405 0.705040 1.428595 13 6 0 -0.797147 -0.687682 1.432708 14 1 0 -1.071729 -2.424849 0.252008 15 1 0 -1.104724 2.416734 0.208078 16 1 0 -0.226555 1.236488 2.152208 17 1 0 -0.239727 -1.208195 2.187331 18 6 0 -2.351649 -0.793729 -0.545598 19 1 0 -2.257259 -1.136095 -1.566585 20 1 0 -3.289029 -1.195971 -0.176074 21 6 0 -2.411773 0.763030 -0.478903 22 1 0 -3.317756 1.056125 0.043024 23 1 0 -2.470903 1.196108 -1.468311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417444 0.8984939 0.6737179 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8069445411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007157 -0.000746 0.000108 Ang= -0.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609495406 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0019 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 0.002981933 0.003142367 -0.004741365 2 6 -0.002053379 0.011469221 -0.000273667 3 6 0.000479698 -0.009931255 -0.000209547 4 6 -0.003630424 -0.004279515 0.005509064 5 8 -0.000057913 -0.000142230 -0.000173268 6 1 0.000188969 -0.000014837 -0.000251985 7 1 0.000199848 -0.000246972 -0.000574978 8 8 -0.001180465 -0.000227225 0.001849752 9 8 0.002350621 0.000998014 -0.002024740 10 6 0.001817688 0.004838343 0.000785771 11 6 0.000977474 -0.003367185 0.002693800 12 6 0.005954025 0.001798790 -0.003599935 13 6 -0.004500727 -0.003602628 -0.001626510 14 1 0.000330137 -0.000037572 -0.000325186 15 1 0.000158545 0.000137885 0.000743831 16 1 -0.001997704 0.000364155 0.001877731 17 1 -0.000673406 0.000196729 -0.000293411 18 6 -0.001151663 -0.000970945 0.001658508 19 1 0.000512559 -0.000275386 -0.000253871 20 1 0.000025223 0.000376848 0.001050174 21 6 -0.001631034 0.000913275 -0.000644063 22 1 -0.000010700 -0.000497245 -0.000610050 23 1 0.000910693 -0.000642631 -0.000566055 ------------------------------------------------------------------- Cartesian Forces: Max 0.011469221 RMS 0.002718988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009419340 RMS 0.001097362 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 --- -0.08084 -0.00160 0.00175 0.00815 0.01001 Eigenvalues --- 0.01176 0.01658 0.02167 0.02286 0.02522 Eigenvalues --- 0.02678 0.02832 0.03331 0.03462 0.04128 Eigenvalues --- 0.04508 0.04875 0.05243 0.06087 0.07004 Eigenvalues --- 0.07114 0.07388 0.07846 0.08305 0.08437 Eigenvalues --- 0.08804 0.09032 0.09862 0.11030 0.11818 Eigenvalues --- 0.12349 0.13202 0.14003 0.14577 0.15514 Eigenvalues --- 0.15648 0.17727 0.19980 0.23614 0.24421 Eigenvalues --- 0.24976 0.25884 0.26808 0.28405 0.29351 Eigenvalues --- 0.29474 0.30335 0.35507 0.35511 0.35783 Eigenvalues --- 0.35791 0.35804 0.35811 0.36023 0.36043 Eigenvalues --- 0.36991 0.37112 0.37288 0.41695 0.58478 Eigenvalues --- 0.65421 1.10359 1.146301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52873 0.49853 0.29218 -0.18844 -0.15779 D49 D63 D10 R12 D29 1 0.15434 -0.13861 -0.11710 -0.11658 0.11641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00327 -0.00355 -0.00248 -0.08084 2 R2 0.06726 0.02763 -0.00268 -0.00160 3 R3 -0.00055 0.00554 -0.00005 0.00175 4 R4 0.02125 -0.18844 -0.00010 0.00815 5 R5 0.00320 -0.00278 0.00102 0.01001 6 R6 -0.34399 0.52873 0.00013 0.01176 7 R7 0.00442 -0.00262 -0.00045 0.01658 8 R8 0.00346 -0.00277 0.00166 0.02167 9 R9 -0.33057 0.49853 0.00041 0.02286 10 R10 0.06723 0.02416 0.00268 0.02522 11 R11 -0.00060 0.00577 -0.00021 0.02678 12 R12 0.02621 -0.11658 -0.00041 0.02832 13 R13 0.00120 -0.00507 0.00040 0.03331 14 R14 0.00985 0.00368 0.00096 0.03462 15 R15 0.02405 -0.11463 0.00062 0.04128 16 R16 0.00123 -0.00391 0.00036 0.04508 17 R17 0.00817 0.00343 -0.00013 0.04875 18 R18 -0.25396 0.29218 0.00101 0.05243 19 R19 -0.00021 0.00545 0.00016 0.06087 20 R20 -0.00038 0.00536 0.00074 0.07004 21 R21 0.00060 0.00251 0.00041 0.07114 22 R22 -0.00065 0.00320 -0.00025 0.07388 23 R23 -0.25782 0.01666 -0.00062 0.07846 24 R24 -0.00084 0.00343 -0.00047 0.08305 25 R25 0.00047 0.00244 -0.00146 0.08437 26 A1 -0.06872 -0.01326 0.00073 0.08804 27 A2 0.00844 0.00787 -0.00156 0.09032 28 A3 0.06215 0.00596 0.00050 0.09862 29 A4 0.02919 0.03189 0.00030 0.11030 30 A5 -0.13626 -0.01084 -0.00036 0.11818 31 A6 0.06910 -0.04460 0.00069 0.12349 32 A7 0.04841 0.02724 0.00289 0.13202 33 A8 0.01886 0.00615 -0.00033 0.14003 34 A9 0.03163 -0.07490 0.00074 0.14577 35 A10 0.03015 0.03420 0.00018 0.15514 36 A11 0.04941 0.02480 0.00016 0.15648 37 A12 0.03145 0.01050 -0.00213 0.17727 38 A13 -0.13795 -0.01216 -0.00069 0.19980 39 A14 0.06537 -0.05002 -0.00104 0.23614 40 A15 0.02577 -0.07289 -0.00400 0.24421 41 A16 -0.06997 -0.01413 -0.00032 0.24976 42 A17 0.00462 0.00624 -0.00263 0.25884 43 A18 0.06012 0.00691 -0.00120 0.26808 44 A19 0.04722 -0.03812 0.00056 0.28405 45 A20 0.01170 -0.04011 -0.00100 0.29351 46 A21 0.04808 -0.03172 0.00892 0.29474 47 A22 0.03648 -0.07311 0.00195 0.30335 48 A23 0.05343 0.00458 0.00052 0.35507 49 A24 -0.15763 0.02514 0.00034 0.35511 50 A25 0.06628 0.02531 -0.00025 0.35783 51 A26 0.01914 -0.05399 0.00047 0.35791 52 A27 0.04125 -0.02464 0.00043 0.35804 53 A28 0.03085 -0.07248 -0.00023 0.35811 54 A29 0.05028 0.00753 0.00002 0.36023 55 A30 -0.15246 0.03190 0.00009 0.36043 56 A31 0.06293 0.02440 0.00129 0.36991 57 A32 0.05271 0.00257 0.00079 0.37112 58 A33 -0.00829 0.00666 -0.00182 0.37288 59 A34 -0.04097 -0.01390 0.00143 0.41695 60 A35 0.05449 0.00353 -0.00043 0.58478 61 A36 -0.00820 0.00555 0.00495 0.65421 62 A37 -0.04450 -0.01703 0.00031 1.10359 63 A38 -0.00177 0.00721 0.00020 1.14630 64 A39 -0.00149 -0.00986 0.000001000.00000 65 A40 0.05221 0.03030 0.000001000.00000 66 A41 0.00223 -0.00948 0.000001000.00000 67 A42 -0.04288 -0.01117 0.000001000.00000 68 A43 -0.00989 -0.00965 0.000001000.00000 69 A44 0.04847 0.03519 0.000001000.00000 70 A45 0.00482 -0.01609 0.000001000.00000 71 A46 -0.00416 0.01016 0.000001000.00000 72 A47 -0.00897 -0.01183 0.000001000.00000 73 A48 -0.04161 -0.01055 0.000001000.00000 74 A49 0.00105 -0.01031 0.000001000.00000 75 D1 -0.11635 0.00188 0.000001000.00000 76 D2 0.00043 -0.11592 0.000001000.00000 77 D3 -0.06351 -0.00176 0.000001000.00000 78 D4 -0.00299 0.03631 0.000001000.00000 79 D5 0.11379 -0.08149 0.000001000.00000 80 D6 0.04985 0.03267 0.000001000.00000 81 D7 0.19841 -0.00688 0.000001000.00000 82 D8 0.09741 -0.03777 0.000001000.00000 83 D9 -0.00035 -0.00140 0.000001000.00000 84 D10 0.18287 -0.11710 0.000001000.00000 85 D11 0.09722 -0.04009 0.000001000.00000 86 D12 -0.18152 0.11560 0.000001000.00000 87 D13 0.00170 -0.00010 0.000001000.00000 88 D14 -0.08396 0.07691 0.000001000.00000 89 D15 -0.09764 0.03349 0.000001000.00000 90 D16 0.08558 -0.08220 0.000001000.00000 91 D17 -0.00008 -0.00520 0.000001000.00000 92 D18 -0.13794 0.00405 0.000001000.00000 93 D19 -0.07103 -0.00749 0.000001000.00000 94 D20 0.00843 -0.00299 0.000001000.00000 95 D21 -0.07585 0.02242 0.000001000.00000 96 D22 -0.00894 0.01088 0.000001000.00000 97 D23 0.07052 0.01538 0.000001000.00000 98 D24 -0.00576 0.02246 0.000001000.00000 99 D25 0.06116 0.01092 0.000001000.00000 100 D26 0.14061 0.01542 0.000001000.00000 101 D27 0.11650 0.00049 0.000001000.00000 102 D28 0.01184 -0.01928 0.000001000.00000 103 D29 -0.00223 0.11641 0.000001000.00000 104 D30 -0.10688 0.09663 0.000001000.00000 105 D31 0.05131 0.00112 0.000001000.00000 106 D32 -0.05334 -0.01865 0.000001000.00000 107 D33 0.07717 -0.00950 0.000001000.00000 108 D34 0.00660 0.00401 0.000001000.00000 109 D35 -0.07497 -0.00283 0.000001000.00000 110 D36 0.14014 0.01084 0.000001000.00000 111 D37 0.06956 0.02435 0.000001000.00000 112 D38 -0.01201 0.01752 0.000001000.00000 113 D39 0.00637 -0.00991 0.000001000.00000 114 D40 -0.06421 0.00360 0.000001000.00000 115 D41 -0.14577 -0.00324 0.000001000.00000 116 D42 -0.19846 0.00630 0.000001000.00000 117 D43 -0.10316 0.02392 0.000001000.00000 118 D44 -0.06559 0.01074 0.000001000.00000 119 D45 -0.06718 0.04875 0.000001000.00000 120 D46 0.01308 -0.04975 0.000001000.00000 121 D47 0.01149 -0.01174 0.000001000.00000 122 D48 -0.08231 0.11633 0.000001000.00000 123 D49 -0.08389 0.15434 0.000001000.00000 124 D50 0.04717 -0.01287 0.000001000.00000 125 D51 0.04805 -0.02597 0.000001000.00000 126 D52 0.06591 -0.02627 0.000001000.00000 127 D53 0.05821 -0.10046 0.000001000.00000 128 D54 0.05908 -0.11356 0.000001000.00000 129 D55 0.07694 -0.11386 0.000001000.00000 130 D56 -0.03622 0.05738 0.000001000.00000 131 D57 -0.03534 0.04428 0.000001000.00000 132 D58 -0.01748 0.04397 0.000001000.00000 133 D59 0.05965 -0.02991 0.000001000.00000 134 D60 0.06470 -0.04909 0.000001000.00000 135 D61 -0.01475 0.03053 0.000001000.00000 136 D62 -0.00970 0.01135 0.000001000.00000 137 D63 0.07047 -0.13861 0.000001000.00000 138 D64 0.07553 -0.15779 0.000001000.00000 139 D65 -0.04627 0.00821 0.000001000.00000 140 D66 -0.02681 0.00332 0.000001000.00000 141 D67 -0.02495 -0.01281 0.000001000.00000 142 D68 -0.05308 0.10645 0.000001000.00000 143 D69 -0.03361 0.10157 0.000001000.00000 144 D70 -0.03176 0.08544 0.000001000.00000 145 D71 0.03099 -0.05388 0.000001000.00000 146 D72 0.05046 -0.05876 0.000001000.00000 147 D73 0.05231 -0.07489 0.000001000.00000 148 D74 -0.00312 0.01908 0.000001000.00000 149 D75 0.00371 -0.01555 0.000001000.00000 150 D76 -0.01397 0.03448 0.000001000.00000 151 D77 -0.00714 -0.00015 0.000001000.00000 152 D78 -0.00795 0.01077 0.000001000.00000 153 D79 -0.03726 0.01723 0.000001000.00000 154 D80 -0.00881 0.04321 0.000001000.00000 155 D81 -0.01209 -0.01295 0.000001000.00000 156 D82 -0.04139 -0.00649 0.000001000.00000 157 D83 -0.01294 0.01949 0.000001000.00000 158 D84 0.01577 0.01080 0.000001000.00000 159 D85 -0.01353 0.01725 0.000001000.00000 160 D86 0.01492 0.04323 0.000001000.00000 RFO step: Lambda0=7.578879416D-05 Lambda=-4.05357622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08186465 RMS(Int)= 0.00332273 Iteration 2 RMS(Cart)= 0.00392655 RMS(Int)= 0.00117974 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00117973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79991 -0.00031 0.00000 -0.00568 -0.00525 2.79465 R2 2.62938 0.00229 0.00000 0.00270 0.00423 2.63362 R3 2.25288 -0.00026 0.00000 -0.00157 -0.00157 2.25131 R4 2.57393 0.00942 0.00000 0.03428 0.03267 2.60661 R5 2.01360 0.00011 0.00000 -0.00191 -0.00191 2.01169 R6 4.18790 -0.00089 0.00000 0.03134 0.03108 4.21898 R7 2.79467 0.00126 0.00000 0.00945 0.00824 2.80291 R8 2.01111 0.00050 0.00000 0.00221 0.00221 2.01332 R9 4.19075 -0.00035 0.00000 0.03684 0.03694 4.22769 R10 2.63261 0.00176 0.00000 -0.00013 0.00052 2.63312 R11 2.25332 -0.00068 0.00000 -0.00228 -0.00228 2.25104 R12 2.60264 -0.00342 0.00000 -0.03397 -0.03411 2.56854 R13 2.02892 0.00010 0.00000 0.00059 0.00059 2.02951 R14 2.87469 -0.00143 0.00000 -0.01133 -0.01103 2.86366 R15 2.59953 -0.00142 0.00000 -0.00949 -0.00988 2.58965 R16 2.02870 0.00010 0.00000 0.00118 0.00118 2.02989 R17 2.86162 0.00157 0.00000 0.00850 0.00881 2.87043 R18 2.63203 0.00127 0.00000 0.01840 0.01785 2.64988 R19 2.02586 0.00048 0.00000 0.00365 0.00365 2.02951 R20 2.02748 -0.00063 0.00000 -0.00278 -0.00278 2.02470 R21 2.04277 0.00040 0.00000 0.00260 0.00260 2.04537 R22 2.05018 0.00015 0.00000 0.00120 0.00120 2.05138 R23 2.94674 -0.00024 0.00000 -0.00076 0.00004 2.94678 R24 2.05200 -0.00039 0.00000 -0.00286 -0.00286 2.04914 R25 2.04404 0.00027 0.00000 0.00107 0.00107 2.04511 A1 1.85517 -0.00084 0.00000 -0.00109 -0.00402 1.85115 A2 2.28701 0.00101 0.00000 0.01016 0.00673 2.29375 A3 2.14084 -0.00014 0.00000 -0.00656 -0.00991 2.13092 A4 1.88705 -0.00039 0.00000 -0.00024 -0.00051 1.88654 A5 2.09854 -0.00023 0.00000 0.01560 0.01560 2.11415 A6 1.65168 0.00079 0.00000 0.00239 0.00463 1.65631 A7 2.21580 0.00055 0.00000 0.00754 0.00624 2.22205 A8 1.89152 -0.00144 0.00000 -0.02078 -0.02354 1.86798 A9 1.55389 0.00076 0.00000 -0.03017 -0.02947 1.52441 A10 1.88953 -0.00032 0.00000 -0.00375 -0.00437 1.88517 A11 2.21659 0.00006 0.00000 0.00623 0.00544 2.22202 A12 1.87518 -0.00092 0.00000 0.00411 0.00199 1.87717 A13 2.09797 0.00030 0.00000 0.01417 0.01469 2.11265 A14 1.65560 0.00057 0.00000 0.00544 0.00674 1.66233 A15 1.55977 0.00032 0.00000 -0.04309 -0.04190 1.51787 A16 1.85502 -0.00140 0.00000 -0.00040 -0.00392 1.85110 A17 2.28795 0.00155 0.00000 0.01096 0.01040 2.29835 A18 2.13881 -0.00006 0.00000 -0.00550 -0.00592 2.13288 A19 1.92659 0.00300 0.00000 0.01485 0.01569 1.94228 A20 1.70128 0.00105 0.00000 -0.00365 -0.00342 1.69785 A21 1.72482 -0.00069 0.00000 -0.03782 -0.03681 1.68802 A22 1.61978 0.00030 0.00000 0.04670 0.04524 1.66502 A23 2.07843 -0.00016 0.00000 0.00372 0.00267 2.08110 A24 2.10416 -0.00004 0.00000 -0.00756 -0.00791 2.09625 A25 2.03692 -0.00006 0.00000 0.00180 0.00328 2.04021 A26 1.70031 0.00121 0.00000 0.02409 0.02537 1.72569 A27 1.71380 -0.00081 0.00000 -0.02814 -0.02677 1.68703 A28 1.67258 -0.00012 0.00000 -0.05293 -0.05535 1.61723 A29 2.08792 -0.00008 0.00000 -0.00998 -0.01098 2.07694 A30 2.07548 -0.00032 0.00000 0.02462 0.02451 2.09998 A31 2.03975 0.00027 0.00000 0.00907 0.00844 2.04819 A32 2.07304 -0.00064 0.00000 0.00858 0.00698 2.08001 A33 2.08757 0.00090 0.00000 0.02052 0.01761 2.10518 A34 2.08027 0.00026 0.00000 0.00661 0.00347 2.08374 A35 2.07915 0.00096 0.00000 -0.01275 -0.01319 2.06597 A36 2.09030 -0.00045 0.00000 -0.00248 -0.00474 2.08556 A37 2.08620 -0.00052 0.00000 -0.00759 -0.00980 2.07640 A38 1.93181 -0.00047 0.00000 0.01110 0.01198 1.94379 A39 1.87504 -0.00010 0.00000 -0.02912 -0.02849 1.84655 A40 1.96021 0.00022 0.00000 0.01116 0.00783 1.96805 A41 1.85429 0.00042 0.00000 0.01321 0.01297 1.86727 A42 1.93901 0.00033 0.00000 0.01386 0.01395 1.95296 A43 1.89892 -0.00040 0.00000 -0.02249 -0.02112 1.87780 A44 1.96685 -0.00027 0.00000 -0.00804 -0.01095 1.95590 A45 1.85353 0.00054 0.00000 0.02378 0.02465 1.87818 A46 1.93614 0.00008 0.00000 -0.00235 -0.00154 1.93460 A47 1.89885 -0.00080 0.00000 -0.01505 -0.01353 1.88532 A48 1.94196 0.00026 0.00000 -0.00260 -0.00235 1.93962 A49 1.86082 0.00020 0.00000 0.00593 0.00537 1.86619 D1 -0.08211 -0.00017 0.00000 -0.04291 -0.04258 -0.12469 D2 -2.82855 -0.00017 0.00000 -0.09648 -0.09639 -2.92494 D3 1.85622 -0.00149 0.00000 -0.06436 -0.06618 1.79004 D4 3.04012 0.00126 0.00000 0.10745 0.10829 -3.13478 D5 0.29368 0.00125 0.00000 0.05388 0.05448 0.34816 D6 -1.30474 -0.00007 0.00000 0.08600 0.08469 -1.22005 D7 0.13987 -0.00002 0.00000 -0.02760 -0.02829 0.11158 D8 -2.98437 -0.00131 0.00000 -0.16254 -0.16196 3.13685 D9 -0.00281 0.00060 0.00000 0.09350 0.09365 0.09084 D10 -2.72181 0.00044 0.00000 0.04834 0.04834 -2.67347 D11 1.76644 0.00075 0.00000 0.09980 0.10030 1.86674 D12 2.70953 0.00035 0.00000 0.15385 0.15432 2.86386 D13 -0.00947 0.00019 0.00000 0.10869 0.10902 0.09955 D14 -1.80440 0.00050 0.00000 0.16015 0.16098 -1.64343 D15 -1.77322 0.00044 0.00000 0.09924 0.09800 -1.67522 D16 1.79097 0.00028 0.00000 0.05407 0.05270 1.84366 D17 -0.00397 0.00059 0.00000 0.10553 0.10465 0.10068 D18 -0.94794 -0.00022 0.00000 -0.09637 -0.09558 -1.04351 D19 1.17259 -0.00020 0.00000 -0.10753 -0.10750 1.06508 D20 -3.04632 -0.00011 0.00000 -0.11520 -0.11338 3.12348 D21 0.98655 -0.00064 0.00000 -0.10014 -0.09934 0.88721 D22 3.10707 -0.00062 0.00000 -0.11129 -0.11127 2.99580 D23 -1.11184 -0.00053 0.00000 -0.11897 -0.11714 -1.22898 D24 -3.04689 -0.00008 0.00000 -0.10956 -0.10899 3.12731 D25 -0.92636 -0.00006 0.00000 -0.12072 -0.12092 -1.04728 D26 1.13791 0.00003 0.00000 -0.12839 -0.12680 1.01111 D27 0.08663 -0.00082 0.00000 -0.11094 -0.11078 -0.02415 D28 -3.11229 0.00105 0.00000 -0.00861 -0.00858 -3.12087 D29 2.83952 -0.00073 0.00000 -0.07126 -0.07111 2.76841 D30 -0.35940 0.00115 0.00000 0.03107 0.03108 -0.32831 D31 -1.83618 0.00001 0.00000 -0.11663 -0.11455 -1.95073 D32 1.24808 0.00189 0.00000 -0.01431 -0.01235 1.23574 D33 -0.97762 -0.00009 0.00000 -0.10077 -0.10160 -1.07923 D34 -3.09120 -0.00003 0.00000 -0.09436 -0.09500 3.09698 D35 1.13984 0.00007 0.00000 -0.10041 -0.10141 1.03843 D36 0.95754 -0.00041 0.00000 -0.10192 -0.10335 0.85418 D37 -1.15604 -0.00036 0.00000 -0.09550 -0.09675 -1.25279 D38 3.07500 -0.00026 0.00000 -0.10155 -0.10316 2.97184 D39 3.05655 -0.00006 0.00000 -0.09145 -0.09201 2.96454 D40 0.94297 0.00000 0.00000 -0.08503 -0.08541 0.85756 D41 -1.10917 0.00009 0.00000 -0.09108 -0.09182 -1.20099 D42 -0.14156 0.00043 0.00000 0.08290 0.08392 -0.05764 D43 3.05128 -0.00132 0.00000 -0.00923 -0.00693 3.04435 D44 1.13653 -0.00009 0.00000 -0.00833 -0.00946 1.12707 D45 -1.75402 0.00000 0.00000 0.09489 0.09385 -1.66016 D46 2.96007 -0.00030 0.00000 -0.05406 -0.05408 2.90599 D47 0.06952 -0.00021 0.00000 0.04916 0.04924 0.11876 D48 -0.56951 -0.00107 0.00000 -0.05961 -0.05897 -0.62848 D49 2.82313 -0.00098 0.00000 0.04361 0.04434 2.86747 D50 0.90483 -0.00070 0.00000 0.12441 0.12509 1.02991 D51 2.92225 -0.00051 0.00000 0.12947 0.13045 3.05271 D52 -1.27349 -0.00094 0.00000 0.08943 0.09102 -1.18246 D53 2.65684 0.00070 0.00000 0.14739 0.14719 2.80403 D54 -1.60892 0.00090 0.00000 0.15245 0.15256 -1.45636 D55 0.47852 0.00046 0.00000 0.11240 0.11313 0.59165 D56 -0.86387 -0.00007 0.00000 0.14244 0.14235 -0.72152 D57 1.15356 0.00012 0.00000 0.14750 0.14772 1.30128 D58 -3.04219 -0.00031 0.00000 0.10746 0.10829 -2.93389 D59 -1.12334 -0.00130 0.00000 -0.01703 -0.01567 -1.13900 D60 1.70756 0.00057 0.00000 0.11156 0.11337 1.82093 D61 -2.93589 -0.00106 0.00000 0.00410 0.00351 -2.93238 D62 -0.10499 0.00081 0.00000 0.13269 0.13254 0.02755 D63 0.63761 -0.00080 0.00000 -0.05877 -0.05956 0.57805 D64 -2.81468 0.00107 0.00000 0.06982 0.06947 -2.74520 D65 1.11869 0.00165 0.00000 0.11665 0.11515 1.23384 D66 -3.08716 0.00086 0.00000 0.10893 0.10800 -2.97916 D67 -1.07190 0.00145 0.00000 0.12813 0.12772 -0.94417 D68 -0.65830 0.00038 0.00000 0.11421 0.11377 -0.54453 D69 1.41903 -0.00041 0.00000 0.10649 0.10663 1.52566 D70 -2.84889 0.00018 0.00000 0.12569 0.12635 -2.72254 D71 2.90345 0.00071 0.00000 0.05785 0.05655 2.96000 D72 -1.30240 -0.00008 0.00000 0.05013 0.04940 -1.25299 D73 0.71286 0.00051 0.00000 0.06933 0.06912 0.78199 D74 -0.00685 0.00090 0.00000 0.03402 0.03377 0.02692 D75 2.88430 0.00082 0.00000 -0.06820 -0.06825 2.81604 D76 -2.83906 -0.00108 0.00000 -0.09653 -0.09621 -2.93527 D77 0.05208 -0.00116 0.00000 -0.19876 -0.19823 -0.14615 D78 0.10946 -0.00020 0.00000 -0.12693 -0.12665 -0.01719 D79 -1.94129 -0.00018 0.00000 -0.14181 -0.14186 -2.08316 D80 2.29690 -0.00009 0.00000 -0.13832 -0.13885 2.15804 D81 -2.06488 0.00001 0.00000 -0.16053 -0.15979 -2.22467 D82 2.16755 0.00002 0.00000 -0.17541 -0.17500 1.99255 D83 0.12256 0.00011 0.00000 -0.17192 -0.17199 -0.04944 D84 2.18293 -0.00045 0.00000 -0.17101 -0.17065 2.01228 D85 0.13217 -0.00044 0.00000 -0.18589 -0.18586 -0.05368 D86 -1.91282 -0.00035 0.00000 -0.18240 -0.18285 -2.09567 Item Value Threshold Converged? Maximum Force 0.009419 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.295909 0.001800 NO RMS Displacement 0.081904 0.001200 NO Predicted change in Energy=-4.067053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360188 1.205461 -0.040341 2 6 0 0.262857 0.686269 -0.884942 3 6 0 0.294284 -0.691585 -0.828757 4 6 0 1.333001 -1.086985 0.153447 5 8 0 1.897810 0.099836 0.616024 6 1 0 -0.186576 1.291370 -1.636677 7 1 0 -0.051697 -1.376143 -1.568192 8 8 0 1.703343 2.318583 0.209663 9 8 0 1.719184 -2.155554 0.511193 10 6 0 -1.435758 -1.355415 0.424777 11 6 0 -1.366759 1.359424 0.484606 12 6 0 -1.005630 0.656744 1.604329 13 6 0 -1.057136 -0.744326 1.578325 14 1 0 -1.274088 -2.411239 0.312937 15 1 0 -1.145548 2.409389 0.434817 16 1 0 -0.531546 1.151464 2.431321 17 1 0 -0.506342 -1.297564 2.312153 18 6 0 -2.498229 -0.727662 -0.454690 19 1 0 -2.458021 -1.119754 -1.462737 20 1 0 -3.450245 -1.034427 -0.032823 21 6 0 -2.454293 0.830958 -0.434769 22 1 0 -3.405713 1.188566 -0.056946 23 1 0 -2.341718 1.230902 -1.434058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478867 0.000000 3 C 2.314419 1.379357 0.000000 4 C 2.300783 2.316870 1.483239 0.000000 5 O 1.393649 2.295620 2.298920 1.393388 0.000000 6 H 2.224443 1.064539 2.194555 3.342189 3.292275 7 H 3.315483 2.195294 1.065405 2.228237 3.278702 8 O 1.191343 2.436721 3.482079 3.426107 2.264020 9 O 3.424835 3.485116 2.443156 1.191201 2.264880 10 C 3.819913 2.961271 2.237200 2.794942 3.642390 11 C 2.781279 2.232589 2.947987 3.658318 3.501606 12 C 2.933108 2.793994 3.070452 3.258043 3.117187 13 C 3.502171 3.139533 2.761007 2.803649 3.220301 14 H 4.488289 3.659463 2.592386 2.928481 4.056883 15 H 2.820271 2.587376 3.644966 4.294998 3.824774 16 H 3.112987 3.441669 3.834962 3.698094 3.209828 17 H 3.909386 3.840401 3.297503 2.843860 3.257227 18 C 4.335439 3.131759 2.817687 3.895801 4.599602 19 H 4.691328 3.316435 2.856649 4.121283 4.978143 20 H 5.306356 4.180194 3.843507 4.787160 5.505383 21 C 3.853062 2.757987 3.166708 4.285801 4.536463 22 H 4.765960 3.794244 4.221450 5.260970 5.455783 23 H 3.955655 2.716978 3.318261 4.625617 4.843113 6 7 8 9 10 6 H 0.000000 7 H 2.671798 0.000000 8 O 2.834772 4.460037 0.000000 9 O 4.486263 2.840307 4.484315 0.000000 10 C 3.579877 2.426517 4.837199 3.255971 0.000000 11 C 2.428436 3.664246 3.228174 4.677481 2.716375 12 C 3.402604 3.886838 3.470639 4.065535 2.371737 13 C 3.903609 3.363134 4.344524 3.292155 1.359211 14 H 4.323539 2.470691 5.589900 3.010707 1.073970 15 H 2.541786 4.420272 2.859217 5.389919 3.775986 16 H 4.084995 4.755540 3.360456 4.437234 3.335904 17 H 4.732662 3.907679 4.730718 2.988740 2.104601 18 C 3.288970 2.765129 5.232035 4.556136 1.515382 19 H 3.317113 2.422242 5.651198 4.734799 2.159461 20 H 4.316620 3.744898 6.153124 5.317506 2.090595 21 C 2.607508 3.453753 4.462539 5.218429 2.560558 22 H 3.587333 4.484531 5.239320 6.145770 3.253401 23 H 2.165490 3.472589 4.499710 5.634093 3.311354 11 12 13 14 15 11 C 0.000000 12 C 1.370384 0.000000 13 C 2.391203 1.402258 0.000000 14 H 3.775707 3.339504 2.104014 0.000000 15 H 1.074169 2.111658 3.355792 4.823882 0.000000 16 H 2.128504 1.073973 2.144263 4.210911 2.438319 17 H 3.337639 2.137668 1.071425 2.413830 4.204102 18 C 2.553122 2.895513 2.492023 2.218604 3.530164 19 H 3.336064 3.830442 3.369196 2.494524 4.216414 20 H 3.215457 3.393592 2.899469 2.598234 4.170153 21 C 1.518965 2.507368 2.913093 3.530409 2.227204 22 H 2.116554 2.966997 3.453403 4.199909 2.615451 23 H 2.156000 3.368469 3.824412 4.178159 2.512439 16 17 18 19 20 16 H 0.000000 17 H 2.452055 0.000000 18 C 3.965856 3.456562 0.000000 19 H 4.902390 4.253289 1.082364 0.000000 20 H 4.401014 3.772892 1.085546 1.742539 0.000000 21 C 3.466143 3.983804 1.559366 2.204996 2.152473 22 H 3.801800 4.494421 2.157234 2.864037 2.223569 23 H 4.268980 4.878098 2.195365 2.353705 2.885135 21 22 23 21 C 0.000000 22 H 1.084359 0.000000 23 H 1.082223 1.740779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.527631 1.125799 -0.244123 2 6 0 0.363405 0.721314 -1.061447 3 6 0 0.333362 -0.656801 -1.111644 4 6 0 1.403766 -1.171552 -0.223238 5 8 0 2.047492 -0.049598 0.294803 6 1 0 -0.097018 1.401887 -1.738258 7 1 0 -0.083499 -1.266126 -1.879782 8 8 0 1.935392 2.200382 0.069405 9 8 0 1.758249 -2.280258 0.029888 10 6 0 -1.355915 -1.342559 0.184945 11 6 0 -1.156963 1.353901 0.446122 12 6 0 -0.769394 0.551109 1.486924 13 6 0 -0.887665 -0.840182 1.357896 14 1 0 -1.250028 -2.392314 -0.015587 15 1 0 -0.889907 2.394200 0.463405 16 1 0 -0.228923 0.959062 2.320521 17 1 0 -0.324677 -1.472001 2.015010 18 6 0 -2.433628 -0.603403 -0.582236 19 1 0 -2.466053 -0.916815 -1.617722 20 1 0 -3.374882 -0.901513 -0.131035 21 6 0 -2.315870 0.945610 -0.446900 22 1 0 -3.227840 1.312656 0.010726 23 1 0 -2.238616 1.417333 -1.417836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380479 0.8932584 0.6701897 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2480259521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 -0.028755 0.001393 0.023208 Ang= -4.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606674166 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0019 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 -0.012848708 -0.000278653 0.015973270 2 6 0.003215810 -0.013547511 -0.002784199 3 6 -0.004606847 0.010174838 -0.000574319 4 6 0.009779641 0.003552762 -0.010941022 5 8 0.000319204 -0.001228263 0.001461594 6 1 0.003996021 -0.001192434 -0.002261336 7 1 -0.000507536 0.000003211 0.000531874 8 8 0.005075079 0.001426464 -0.006380987 9 8 -0.002653236 -0.001328609 0.001533481 10 6 -0.002645179 -0.006856049 -0.008115377 11 6 0.001337954 0.000072719 0.002494818 12 6 -0.007965220 0.001150681 0.004782785 13 6 0.011544559 0.009726375 0.002072067 14 1 -0.001259341 -0.000284978 0.000302325 15 1 -0.002181877 0.000238664 0.000413951 16 1 0.003000898 -0.000364801 -0.003597479 17 1 -0.003563567 -0.000642713 0.003529372 18 6 -0.002660396 -0.001635385 0.002528110 19 1 0.001331315 0.000792870 0.000389651 20 1 -0.000284984 -0.001434298 -0.001942187 21 6 0.001328626 -0.000211205 -0.000566312 22 1 0.000824338 0.001663845 0.000472860 23 1 -0.000576554 0.000202472 0.000677056 ------------------------------------------------------------------- Cartesian Forces: Max 0.015973270 RMS 0.004837625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010738712 RMS 0.001844670 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 --- -0.08093 -0.00063 0.00492 0.00896 0.01197 Eigenvalues --- 0.01249 0.01694 0.02211 0.02238 0.02557 Eigenvalues --- 0.02637 0.02789 0.03390 0.03716 0.04174 Eigenvalues --- 0.04548 0.04926 0.05297 0.06133 0.07156 Eigenvalues --- 0.07213 0.07394 0.07857 0.08341 0.08387 Eigenvalues --- 0.08851 0.09027 0.09741 0.11103 0.11826 Eigenvalues --- 0.12482 0.13163 0.13976 0.14579 0.15436 Eigenvalues --- 0.15796 0.17774 0.20049 0.23553 0.24452 Eigenvalues --- 0.24874 0.25917 0.26820 0.28462 0.29387 Eigenvalues --- 0.29858 0.30357 0.35509 0.35512 0.35783 Eigenvalues --- 0.35792 0.35804 0.35811 0.36023 0.36043 Eigenvalues --- 0.37018 0.37118 0.37346 0.41715 0.58597 Eigenvalues --- 0.65317 1.10359 1.146311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52905 0.49974 0.29141 -0.18692 -0.15554 D49 D63 D12 D10 R15 1 0.15508 -0.13888 0.11897 -0.11755 -0.11651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00167 -0.00277 0.00173 -0.08093 2 R2 0.06815 0.02773 -0.00121 -0.00063 3 R3 -0.00032 0.00556 0.00217 0.00492 4 R4 0.01067 -0.18692 -0.00125 0.00896 5 R5 0.00279 -0.00284 0.00123 0.01197 6 R6 -0.32718 0.52905 0.00491 0.01249 7 R7 0.00346 -0.00317 -0.00225 0.01694 8 R8 0.00265 -0.00274 -0.00116 0.02211 9 R9 -0.31926 0.49974 -0.00149 0.02238 10 R10 0.06993 0.02372 -0.00196 0.02557 11 R11 -0.00030 0.00577 0.00018 0.02637 12 R12 0.02244 -0.11541 0.00018 0.02789 13 R13 0.00094 -0.00506 -0.00242 0.03390 14 R14 0.00866 0.00294 -0.00830 0.03716 15 R15 0.02357 -0.11651 -0.00400 0.04174 16 R16 0.00091 -0.00391 -0.00161 0.04548 17 R17 0.00707 0.00385 -0.00141 0.04926 18 R18 -0.25820 0.29141 -0.00095 0.05297 19 R19 -0.00049 0.00543 -0.00074 0.06133 20 R20 -0.00007 0.00535 -0.00035 0.07156 21 R21 0.00027 0.00252 0.00085 0.07213 22 R22 -0.00064 0.00322 0.00154 0.07394 23 R23 -0.26576 0.01614 -0.00052 0.07857 24 R24 -0.00045 0.00338 -0.00004 0.08341 25 R25 0.00030 0.00242 0.00171 0.08387 26 A1 -0.07324 -0.01288 -0.00327 0.08851 27 A2 0.00123 0.00621 0.00262 0.09027 28 A3 0.06044 0.00263 0.00220 0.09741 29 A4 0.03550 0.03115 0.00032 0.11103 30 A5 -0.13908 -0.01357 0.00222 0.11826 31 A6 0.06159 -0.04320 0.00009 0.12482 32 A7 0.05490 0.02440 -0.00013 0.13163 33 A8 0.02212 0.00524 -0.00252 0.13976 34 A9 0.03016 -0.07544 -0.00078 0.14579 35 A10 0.03226 0.03459 -0.00180 0.15436 36 A11 0.05751 0.02107 0.00000 0.15796 37 A12 0.02895 0.01257 0.00313 0.17774 38 A13 -0.13915 -0.01380 -0.00425 0.20049 39 A14 0.06143 -0.05228 0.00068 0.23553 40 A15 0.02256 -0.07217 0.00454 0.24452 41 A16 -0.06619 -0.01408 -0.00070 0.24874 42 A17 0.00761 0.00657 0.00190 0.25917 43 A18 0.06317 0.00819 0.00030 0.26820 44 A19 0.05197 -0.03806 -0.00582 0.28462 45 A20 0.01117 -0.03728 0.00036 0.29387 46 A21 0.04859 -0.03220 0.01499 0.29858 47 A22 0.02807 -0.07634 -0.00339 0.30357 48 A23 0.05741 0.00249 -0.00088 0.35509 49 A24 -0.15781 0.02864 -0.00076 0.35512 50 A25 0.06699 0.02481 0.00039 0.35783 51 A26 0.01185 -0.05539 -0.00090 0.35792 52 A27 0.04060 -0.02447 -0.00019 0.35804 53 A28 0.03678 -0.06925 -0.00005 0.35811 54 A29 0.05612 0.00537 0.00021 0.36023 55 A30 -0.15770 0.02890 -0.00028 0.36043 56 A31 0.06932 0.01995 -0.00209 0.37018 57 A32 0.05738 0.00072 -0.00206 0.37118 58 A33 -0.01026 0.01011 0.00271 0.37346 59 A34 -0.04788 -0.01324 -0.00066 0.41715 60 A35 0.05609 0.00436 0.00044 0.58597 61 A36 -0.00948 0.00255 -0.00334 0.65317 62 A37 -0.04292 -0.01844 0.00047 1.10359 63 A38 -0.00392 0.00554 0.00103 1.14631 64 A39 0.00356 -0.00896 0.000001000.00000 65 A40 0.05302 0.03130 0.000001000.00000 66 A41 0.00001 -0.00918 0.000001000.00000 67 A42 -0.04492 -0.01174 0.000001000.00000 68 A43 -0.00777 -0.00974 0.000001000.00000 69 A44 0.05271 0.03399 0.000001000.00000 70 A45 0.00031 -0.01639 0.000001000.00000 71 A46 -0.00220 0.01167 0.000001000.00000 72 A47 -0.00982 -0.01147 0.000001000.00000 73 A48 -0.04232 -0.01058 0.000001000.00000 74 A49 0.00002 -0.01034 0.000001000.00000 75 D1 -0.11626 0.00332 0.000001000.00000 76 D2 -0.00108 -0.11648 0.000001000.00000 77 D3 -0.06189 -0.00089 0.000001000.00000 78 D4 -0.01684 0.03932 0.000001000.00000 79 D5 0.09833 -0.08048 0.000001000.00000 80 D6 0.03752 0.03511 0.000001000.00000 81 D7 0.21044 -0.00894 0.000001000.00000 82 D8 0.11831 -0.04029 0.000001000.00000 83 D9 -0.00612 -0.00092 0.000001000.00000 84 D10 0.16715 -0.11755 0.000001000.00000 85 D11 0.08691 -0.04106 0.000001000.00000 86 D12 -0.17994 0.11897 0.000001000.00000 87 D13 -0.00667 0.00235 0.000001000.00000 88 D14 -0.08691 0.07884 0.000001000.00000 89 D15 -0.09702 0.03355 0.000001000.00000 90 D16 0.07625 -0.08308 0.000001000.00000 91 D17 -0.00399 -0.00658 0.000001000.00000 92 D18 -0.13266 -0.00023 0.000001000.00000 93 D19 -0.06151 -0.01349 0.000001000.00000 94 D20 0.01915 -0.00694 0.000001000.00000 95 D21 -0.06810 0.01854 0.000001000.00000 96 D22 0.00305 0.00527 0.000001000.00000 97 D23 0.08371 0.01183 0.000001000.00000 98 D24 0.00491 0.01872 0.000001000.00000 99 D25 0.07607 0.00545 0.000001000.00000 100 D26 0.15673 0.01200 0.000001000.00000 101 D27 0.13494 -0.00061 0.000001000.00000 102 D28 0.01340 -0.01871 0.000001000.00000 103 D29 0.02225 0.11537 0.000001000.00000 104 D30 -0.09929 0.09726 0.000001000.00000 105 D31 0.07338 -0.00175 0.000001000.00000 106 D32 -0.04816 -0.01986 0.000001000.00000 107 D33 0.08807 -0.01334 0.000001000.00000 108 D34 0.01592 -0.00093 0.000001000.00000 109 D35 -0.06586 -0.00680 0.000001000.00000 110 D36 0.15187 0.00695 0.000001000.00000 111 D37 0.07972 0.01936 0.000001000.00000 112 D38 -0.00206 0.01349 0.000001000.00000 113 D39 0.01341 -0.01199 0.000001000.00000 114 D40 -0.05874 0.00043 0.000001000.00000 115 D41 -0.14052 -0.00544 0.000001000.00000 116 D42 -0.21793 0.00400 0.000001000.00000 117 D43 -0.11199 0.02000 0.000001000.00000 118 D44 -0.06358 0.00957 0.000001000.00000 119 D45 -0.06637 0.04893 0.000001000.00000 120 D46 0.01438 -0.04991 0.000001000.00000 121 D47 0.01159 -0.01055 0.000001000.00000 122 D48 -0.06595 0.11572 0.000001000.00000 123 D49 -0.06874 0.15508 0.000001000.00000 124 D50 0.03749 -0.01292 0.000001000.00000 125 D51 0.03756 -0.02614 0.000001000.00000 126 D52 0.05876 -0.02670 0.000001000.00000 127 D53 0.03370 -0.09724 0.000001000.00000 128 D54 0.03376 -0.11047 0.000001000.00000 129 D55 0.05496 -0.11103 0.000001000.00000 130 D56 -0.04536 0.05970 0.000001000.00000 131 D57 -0.04529 0.04648 0.000001000.00000 132 D58 -0.02410 0.04592 0.000001000.00000 133 D59 0.05957 -0.02994 0.000001000.00000 134 D60 0.04980 -0.04660 0.000001000.00000 135 D61 -0.01146 0.03080 0.000001000.00000 136 D62 -0.02122 0.01414 0.000001000.00000 137 D63 0.07191 -0.13888 0.000001000.00000 138 D64 0.06215 -0.15554 0.000001000.00000 139 D65 -0.05150 0.00751 0.000001000.00000 140 D66 -0.03263 0.00284 0.000001000.00000 141 D67 -0.03362 -0.01279 0.000001000.00000 142 D68 -0.06081 0.10950 0.000001000.00000 143 D69 -0.04194 0.10483 0.000001000.00000 144 D70 -0.04293 0.08920 0.000001000.00000 145 D71 0.02291 -0.05442 0.000001000.00000 146 D72 0.04178 -0.05909 0.000001000.00000 147 D73 0.04079 -0.07473 0.000001000.00000 148 D74 0.00066 0.01742 0.000001000.00000 149 D75 0.01020 -0.01744 0.000001000.00000 150 D76 0.00651 0.03142 0.000001000.00000 151 D77 0.01605 -0.00343 0.000001000.00000 152 D78 0.00077 0.00552 0.000001000.00000 153 D79 -0.02439 0.01297 0.000001000.00000 154 D80 0.00525 0.03831 0.000001000.00000 155 D81 -0.00009 -0.01771 0.000001000.00000 156 D82 -0.02525 -0.01027 0.000001000.00000 157 D83 0.00439 0.01507 0.000001000.00000 158 D84 0.02999 0.00606 0.000001000.00000 159 D85 0.00484 0.01350 0.000001000.00000 160 D86 0.03448 0.03884 0.000001000.00000 RFO step: Lambda0=3.675276706D-05 Lambda=-6.37913709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08477368 RMS(Int)= 0.00683798 Iteration 2 RMS(Cart)= 0.00756785 RMS(Int)= 0.00153560 Iteration 3 RMS(Cart)= 0.00007899 RMS(Int)= 0.00153354 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79465 0.00088 0.00000 0.00158 0.00185 2.79651 R2 2.63362 -0.00040 0.00000 0.00613 0.00804 2.64165 R3 2.25131 0.00146 0.00000 0.00072 0.00072 2.25203 R4 2.60661 -0.01033 0.00000 -0.01661 -0.01893 2.58767 R5 2.01169 -0.00077 0.00000 -0.00305 -0.00305 2.00864 R6 4.21898 0.00304 0.00000 0.03388 0.03356 4.25254 R7 2.80291 -0.00050 0.00000 0.00157 0.00020 2.80312 R8 2.01332 -0.00021 0.00000 0.00092 0.00092 2.01424 R9 4.22769 0.00147 0.00000 0.03001 0.02997 4.25767 R10 2.63312 -0.00099 0.00000 0.00436 0.00532 2.63844 R11 2.25104 0.00079 0.00000 -0.00005 -0.00005 2.25099 R12 2.56854 0.01074 0.00000 0.01677 0.01741 2.58595 R13 2.02951 0.00006 0.00000 -0.00002 -0.00002 2.02948 R14 2.86366 -0.00061 0.00000 -0.00621 -0.00554 2.85811 R15 2.58965 -0.00219 0.00000 -0.02342 -0.02375 2.56590 R16 2.02989 -0.00024 0.00000 -0.00025 -0.00025 2.02964 R17 2.87043 -0.00069 0.00000 0.00202 0.00158 2.87201 R18 2.64988 -0.00193 0.00000 -0.00457 -0.00425 2.64563 R19 2.02951 -0.00161 0.00000 -0.00420 -0.00420 2.02532 R20 2.02470 0.00092 0.00000 0.00095 0.00095 2.02565 R21 2.04537 -0.00060 0.00000 -0.00070 -0.00070 2.04467 R22 2.05138 -0.00010 0.00000 -0.00004 -0.00004 2.05134 R23 2.94678 0.00148 0.00000 0.00088 0.00113 2.94790 R24 2.04914 -0.00001 0.00000 -0.00177 -0.00177 2.04737 R25 2.04511 -0.00061 0.00000 -0.00168 -0.00168 2.04342 A1 1.85115 0.00008 0.00000 -0.00147 -0.00543 1.84573 A2 2.29375 -0.00061 0.00000 0.01145 0.00692 2.30067 A3 2.13092 0.00123 0.00000 0.00958 0.00509 2.13601 A4 1.88654 0.00182 0.00000 0.01150 0.01144 1.89798 A5 2.11415 -0.00005 0.00000 0.00096 0.00165 2.11579 A6 1.65631 -0.00363 0.00000 -0.02117 -0.01963 1.63668 A7 2.22205 -0.00180 0.00000 -0.01814 -0.01885 2.20320 A8 1.86798 0.00231 0.00000 -0.00193 -0.00384 1.86414 A9 1.52441 0.00098 0.00000 0.03370 0.03441 1.55882 A10 1.88517 -0.00011 0.00000 -0.00067 -0.00164 1.88353 A11 2.22202 0.00027 0.00000 -0.00336 -0.00432 2.21770 A12 1.87717 0.00006 0.00000 0.00946 0.00776 1.88493 A13 2.11265 -0.00078 0.00000 -0.01452 -0.01397 2.09868 A14 1.66233 0.00114 0.00000 0.00380 0.00540 1.66774 A15 1.51787 0.00041 0.00000 0.03139 0.03194 1.54981 A16 1.85110 0.00190 0.00000 0.00463 0.00030 1.85140 A17 2.29835 -0.00246 0.00000 -0.00208 -0.00311 2.29524 A18 2.13288 0.00070 0.00000 0.00214 0.00103 2.13391 A19 1.94228 -0.00339 0.00000 -0.00793 -0.00652 1.93576 A20 1.69785 -0.00132 0.00000 -0.00208 -0.00076 1.69709 A21 1.68802 0.00073 0.00000 -0.00545 -0.00507 1.68294 A22 1.66502 0.00067 0.00000 0.01988 0.01838 1.68340 A23 2.08110 0.00129 0.00000 0.02202 0.02171 2.10281 A24 2.09625 -0.00089 0.00000 -0.02378 -0.02522 2.07103 A25 2.04021 -0.00042 0.00000 -0.00305 -0.00137 2.03883 A26 1.72569 -0.00015 0.00000 -0.00421 -0.00270 1.72298 A27 1.68703 0.00150 0.00000 0.01703 0.01733 1.70436 A28 1.61723 -0.00097 0.00000 -0.05142 -0.05274 1.56448 A29 2.07694 -0.00071 0.00000 -0.01203 -0.01223 2.06471 A30 2.09998 0.00145 0.00000 0.03529 0.03281 2.13279 A31 2.04819 -0.00088 0.00000 -0.00923 -0.00731 2.04088 A32 2.08001 -0.00011 0.00000 0.00104 -0.00007 2.07994 A33 2.10518 -0.00100 0.00000 -0.00874 -0.00913 2.09605 A34 2.08374 0.00076 0.00000 -0.00185 -0.00202 2.08173 A35 2.06597 -0.00053 0.00000 0.00612 0.00349 2.06945 A36 2.08556 0.00116 0.00000 0.03151 0.02849 2.11405 A37 2.07640 0.00000 0.00000 0.00722 0.00366 2.08006 A38 1.94379 -0.00028 0.00000 -0.01527 -0.01304 1.93075 A39 1.84655 0.00100 0.00000 0.00558 0.00707 1.85362 A40 1.96805 -0.00128 0.00000 0.00044 -0.00645 1.96160 A41 1.86727 -0.00050 0.00000 0.00900 0.00816 1.87543 A42 1.95296 0.00019 0.00000 -0.01761 -0.01568 1.93728 A43 1.87780 0.00102 0.00000 0.02149 0.02319 1.90098 A44 1.95590 0.00114 0.00000 0.00043 -0.00746 1.94843 A45 1.87818 -0.00170 0.00000 0.00955 0.01195 1.89013 A46 1.93460 -0.00004 0.00000 -0.01329 -0.01121 1.92339 A47 1.88532 0.00142 0.00000 0.01912 0.02139 1.90671 A48 1.93962 -0.00079 0.00000 -0.01098 -0.00884 1.93078 A49 1.86619 -0.00008 0.00000 -0.00328 -0.00437 1.86183 D1 -0.12469 0.00241 0.00000 0.06061 0.06094 -0.06375 D2 -2.92494 0.00285 0.00000 0.07970 0.08018 -2.84476 D3 1.79004 0.00390 0.00000 0.05294 0.05162 1.84166 D4 -3.13478 -0.00384 0.00000 -0.11378 -0.11338 3.03503 D5 0.34816 -0.00340 0.00000 -0.09469 -0.09414 0.25402 D6 -1.22005 -0.00235 0.00000 -0.12145 -0.12270 -1.34275 D7 0.11158 -0.00079 0.00000 0.01594 0.01585 0.12743 D8 3.13685 0.00458 0.00000 0.17048 0.16995 -2.97638 D9 0.09084 -0.00348 0.00000 -0.10982 -0.10981 -0.01897 D10 -2.67347 -0.00150 0.00000 -0.05380 -0.05396 -2.72743 D11 1.86674 -0.00222 0.00000 -0.10206 -0.10128 1.76545 D12 2.86386 -0.00344 0.00000 -0.12501 -0.12460 2.73925 D13 0.09955 -0.00146 0.00000 -0.06898 -0.06875 0.03080 D14 -1.64343 -0.00218 0.00000 -0.11725 -0.11608 -1.75951 D15 -1.67522 -0.00102 0.00000 -0.08974 -0.09060 -1.76582 D16 1.84366 0.00096 0.00000 -0.03371 -0.03475 1.80892 D17 0.10068 0.00024 0.00000 -0.08198 -0.08207 0.01861 D18 -1.04351 0.00058 0.00000 0.07197 0.07245 -0.97106 D19 1.06508 0.00019 0.00000 0.06280 0.06350 1.12858 D20 3.12348 -0.00068 0.00000 0.04734 0.04961 -3.11010 D21 0.88721 0.00170 0.00000 0.07621 0.07691 0.96412 D22 2.99580 0.00130 0.00000 0.06705 0.06796 3.06377 D23 -1.22898 0.00044 0.00000 0.05158 0.05407 -1.17491 D24 3.12731 0.00055 0.00000 0.06852 0.06859 -3.08729 D25 -1.04728 0.00016 0.00000 0.05935 0.05964 -0.98765 D26 1.01111 -0.00071 0.00000 0.04389 0.04575 1.05686 D27 -0.02415 0.00315 0.00000 0.11938 0.11917 0.09502 D28 -3.12087 -0.00049 0.00000 -0.00403 -0.00430 -3.12517 D29 2.76841 0.00157 0.00000 0.07017 0.07008 2.83848 D30 -0.32831 -0.00206 0.00000 -0.05324 -0.05339 -0.38170 D31 -1.95073 0.00268 0.00000 0.10792 0.10913 -1.84160 D32 1.23574 -0.00096 0.00000 -0.01549 -0.01434 1.22139 D33 -1.07923 0.00128 0.00000 0.07880 0.07835 -1.00088 D34 3.09698 0.00008 0.00000 0.05775 0.05725 -3.12896 D35 1.03843 0.00026 0.00000 0.05814 0.05615 1.09458 D36 0.85418 0.00160 0.00000 0.08156 0.08037 0.93455 D37 -1.25279 0.00040 0.00000 0.06051 0.05927 -1.19352 D38 2.97184 0.00058 0.00000 0.06090 0.05817 3.03001 D39 2.96454 0.00084 0.00000 0.06932 0.06920 3.03375 D40 0.85756 -0.00037 0.00000 0.04826 0.04811 0.90567 D41 -1.20099 -0.00018 0.00000 0.04865 0.04701 -1.15398 D42 -0.05764 -0.00150 0.00000 -0.08172 -0.08140 -0.13904 D43 3.04435 0.00161 0.00000 0.02704 0.02779 3.07214 D44 1.12707 0.00033 0.00000 0.02254 0.02198 1.14905 D45 -1.66016 -0.00162 0.00000 -0.11736 -0.11905 -1.77921 D46 2.90599 0.00071 0.00000 0.02038 0.02098 2.92697 D47 0.11876 -0.00123 0.00000 -0.11951 -0.12005 -0.00129 D48 -0.62848 0.00056 0.00000 0.00602 0.00692 -0.62156 D49 2.86747 -0.00138 0.00000 -0.13388 -0.13411 2.73336 D50 1.02991 0.00006 0.00000 0.09751 0.09713 1.12704 D51 3.05271 -0.00011 0.00000 0.10368 0.10420 -3.12627 D52 -1.18246 0.00106 0.00000 0.13336 0.13324 -1.04923 D53 2.80403 -0.00128 0.00000 0.10208 0.10158 2.90561 D54 -1.45636 -0.00144 0.00000 0.10825 0.10865 -1.34771 D55 0.59165 -0.00028 0.00000 0.13793 0.13769 0.72934 D56 -0.72152 -0.00105 0.00000 0.09368 0.09336 -0.62816 D57 1.30128 -0.00121 0.00000 0.09985 0.10043 1.40171 D58 -2.93389 -0.00005 0.00000 0.12953 0.12947 -2.80443 D59 -1.13900 0.00188 0.00000 0.01775 0.01866 -1.12034 D60 1.82093 -0.00023 0.00000 -0.04276 -0.04188 1.77905 D61 -2.93238 0.00039 0.00000 0.00367 0.00341 -2.92897 D62 0.02755 -0.00171 0.00000 -0.05685 -0.05712 -0.02957 D63 0.57805 0.00099 0.00000 -0.03710 -0.03844 0.53961 D64 -2.74520 -0.00111 0.00000 -0.09761 -0.09897 -2.84418 D65 1.23384 -0.00137 0.00000 0.14751 0.14649 1.38032 D66 -2.97916 -0.00004 0.00000 0.17727 0.17608 -2.80308 D67 -0.94417 -0.00115 0.00000 0.17167 0.17162 -0.77255 D68 -0.54453 -0.00086 0.00000 0.17765 0.17796 -0.36657 D69 1.52566 0.00047 0.00000 0.20741 0.20756 1.73322 D70 -2.72254 -0.00064 0.00000 0.20181 0.20310 -2.51944 D71 2.96000 -0.00030 0.00000 0.13832 0.13781 3.09781 D72 -1.25299 0.00103 0.00000 0.16809 0.16741 -1.08559 D73 0.78199 -0.00008 0.00000 0.16248 0.16295 0.94493 D74 0.02692 -0.00108 0.00000 -0.05342 -0.05372 -0.02680 D75 2.81604 0.00109 0.00000 0.09075 0.08966 2.90570 D76 -2.93527 0.00119 0.00000 0.00708 0.00706 -2.92821 D77 -0.14615 0.00336 0.00000 0.15124 0.15044 0.00429 D78 -0.01719 -0.00104 0.00000 -0.21826 -0.21746 -0.23465 D79 -2.08316 -0.00053 0.00000 -0.24243 -0.24153 -2.32469 D80 2.15804 -0.00084 0.00000 -0.24375 -0.24401 1.91403 D81 -2.22467 0.00022 0.00000 -0.18353 -0.18264 -2.40731 D82 1.99255 0.00073 0.00000 -0.20770 -0.20672 1.78583 D83 -0.04944 0.00041 0.00000 -0.20902 -0.20920 -0.25863 D84 2.01228 0.00009 0.00000 -0.19779 -0.19784 1.81445 D85 -0.05368 0.00061 0.00000 -0.22195 -0.22191 -0.27559 D86 -2.09567 0.00029 0.00000 -0.22327 -0.22439 -2.32006 Item Value Threshold Converged? Maximum Force 0.010739 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.439515 0.001800 NO RMS Displacement 0.087369 0.001200 NO Predicted change in Energy=-5.192827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322688 1.197791 0.062777 2 6 0 0.266223 0.723593 -0.858617 3 6 0 0.272805 -0.645695 -0.868255 4 6 0 1.358696 -1.103196 0.032769 5 8 0 1.869587 0.046851 0.637556 6 1 0 -0.127451 1.355343 -1.617380 7 1 0 -0.088149 -1.284443 -1.641454 8 8 0 1.733405 2.289716 0.306115 9 8 0 1.739369 -2.194941 0.319258 10 6 0 -1.414241 -1.359253 0.443610 11 6 0 -1.411375 1.356671 0.501142 12 6 0 -1.039616 0.677594 1.616631 13 6 0 -1.022803 -0.722052 1.589621 14 1 0 -1.230949 -2.409542 0.314460 15 1 0 -1.232294 2.415091 0.466005 16 1 0 -0.555622 1.192063 2.422684 17 1 0 -0.529125 -1.254080 2.378454 18 6 0 -2.533396 -0.756127 -0.375675 19 1 0 -2.579971 -1.215856 -1.354035 20 1 0 -3.454777 -1.001080 0.143377 21 6 0 -2.415410 0.795016 -0.491962 22 1 0 -3.380973 1.242796 -0.289528 23 1 0 -2.145253 1.082051 -1.498892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479848 0.000000 3 C 2.316790 1.369338 0.000000 4 C 2.301464 2.307645 1.483345 0.000000 5 O 1.397903 2.295058 2.301478 1.396204 0.000000 6 H 2.225007 1.062925 2.173833 3.313011 3.284060 7 H 3.325109 2.184176 1.065892 2.220189 3.286178 8 O 1.191722 2.441713 3.482690 3.424467 2.271308 9 O 3.427832 3.474966 2.441548 1.191173 2.268017 10 C 3.764876 2.976239 2.253059 2.814878 3.577467 11 C 2.773537 2.250348 2.953164 3.734115 3.535385 12 C 2.874987 2.798961 3.106155 3.381085 3.133670 13 C 3.393874 3.121754 2.779493 2.870644 3.140631 14 H 4.426879 3.665265 2.602162 2.914130 3.968827 15 H 2.858732 2.619416 3.662510 4.390816 3.906361 16 H 3.016164 3.414942 3.859264 3.826816 3.221774 17 H 3.847498 3.875873 3.399167 3.014775 3.236814 18 C 4.345046 3.203228 2.851244 3.928825 4.588864 19 H 4.802478 3.479615 2.949474 4.177202 5.035815 20 H 5.259820 4.221887 3.878732 4.815827 5.448966 21 C 3.800440 2.707525 3.073067 4.257045 4.494081 22 H 4.717052 3.727663 4.153483 5.298304 5.464262 23 H 3.805104 2.520646 3.038061 4.404424 4.664224 6 7 8 9 10 6 H 0.000000 7 H 2.640189 0.000000 8 O 2.834726 4.459338 0.000000 9 O 4.454223 2.830763 4.484680 0.000000 10 C 3.643150 2.472167 4.820949 3.264826 0.000000 11 C 2.477216 3.649264 3.286069 4.751233 2.716535 12 C 3.427859 3.920459 3.464973 4.202070 2.380140 13 C 3.924549 3.410236 4.279581 3.378286 1.368426 14 H 4.373109 2.529316 5.556122 2.978064 1.073957 15 H 2.585389 4.408742 2.972651 5.486776 3.778794 16 H 4.065970 4.782137 3.305201 4.600345 3.341134 17 H 4.789272 4.044137 4.687443 3.204929 2.130285 18 C 3.433469 2.803667 5.286548 4.561758 1.512448 19 H 3.563042 2.509281 5.800891 4.734471 2.147328 20 H 4.441182 3.821008 6.145979 5.332484 2.093374 21 C 2.610611 3.325903 4.481486 5.182674 2.553138 22 H 3.515860 4.365471 5.254303 6.197303 3.343081 23 H 2.039670 3.138837 4.445277 5.397650 3.204318 11 12 13 14 15 11 C 0.000000 12 C 1.357817 0.000000 13 C 2.378416 1.400008 0.000000 14 H 3.775151 3.355990 2.125320 0.000000 15 H 1.074038 2.092836 3.338872 4.827013 0.000000 16 H 2.109913 1.071751 2.139179 4.227556 2.404637 17 H 3.334470 2.138303 1.071928 2.467330 4.196990 18 C 2.547872 2.873363 2.479000 2.215048 3.529577 19 H 3.380117 3.844828 3.366560 2.455326 4.279317 20 H 3.140458 3.289594 2.843233 2.637887 4.088245 21 C 1.519802 2.520469 2.928112 3.510336 2.223085 22 H 2.125428 3.071620 3.598999 4.281003 2.561626 23 H 2.148052 3.330540 3.748812 4.039235 2.543877 16 17 18 19 20 16 H 0.000000 17 H 2.446686 0.000000 18 C 3.941808 3.442425 0.000000 19 H 4.915249 4.258980 1.081993 0.000000 20 H 4.290713 3.690396 1.085523 1.747472 0.000000 21 C 3.480175 3.999520 1.559964 2.194050 2.170231 22 H 3.916794 4.635252 2.172902 2.796382 2.286446 23 H 4.232941 4.806578 2.188873 2.343147 2.958265 21 22 23 21 C 0.000000 22 H 1.083420 0.000000 23 H 1.081333 1.736492 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.486097 1.125337 -0.189761 2 6 0 0.375325 0.701550 -1.070977 3 6 0 0.333613 -0.666858 -1.099340 4 6 0 1.440323 -1.174822 -0.252299 5 8 0 2.016463 -0.052182 0.345302 6 1 0 -0.028055 1.357734 -1.803449 7 1 0 -0.082133 -1.281189 -1.864767 8 8 0 1.944752 2.198745 0.050304 9 8 0 1.794477 -2.283164 0.002745 10 6 0 -1.319802 -1.341595 0.274423 11 6 0 -1.219530 1.371462 0.368370 12 6 0 -0.824456 0.663399 1.457511 13 6 0 -0.857756 -0.735437 1.410943 14 1 0 -1.179023 -2.395510 0.123337 15 1 0 -1.005218 2.423514 0.339797 16 1 0 -0.288800 1.148819 2.248770 17 1 0 -0.349753 -1.295854 2.170478 18 6 0 -2.451143 -0.688188 -0.487564 19 1 0 -2.555489 -1.131354 -1.469106 20 1 0 -3.357524 -0.909087 0.067447 21 6 0 -2.284071 0.859553 -0.587926 22 1 0 -3.223865 1.337157 -0.337966 23 1 0 -2.047279 1.152174 -1.601623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339507 0.8897350 0.6703243 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6772221014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.018933 0.003333 -0.004752 Ang= 2.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607576338 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0019 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 0.006710500 -0.005242172 -0.005990004 2 6 0.003589525 -0.005285047 0.000364010 3 6 0.005125839 0.005344885 -0.004733314 4 6 -0.007600428 0.002050089 0.010957122 5 8 -0.000688344 0.000292572 -0.000631279 6 1 0.000843721 0.002085103 0.001104299 7 1 -0.001368772 0.000600530 0.000278198 8 8 -0.003090033 -0.000020271 0.001759304 9 8 0.002683960 -0.000508457 -0.004140681 10 6 0.001667914 -0.001712668 0.005137423 11 6 -0.001718596 0.008667134 -0.007705260 12 6 -0.001133933 -0.004762467 0.005666671 13 6 -0.000216441 -0.002980617 0.000436117 14 1 -0.000867057 -0.000220391 0.003200743 15 1 -0.001787677 0.000672680 -0.001390022 16 1 0.000213714 0.000393160 0.000100355 17 1 0.002449273 -0.000906775 -0.002058248 18 6 0.001222249 0.002573037 -0.003527935 19 1 -0.000740584 0.000839247 -0.000371210 20 1 0.000000912 -0.000078947 -0.001116684 21 6 -0.001110290 -0.002046853 0.000159698 22 1 -0.000904304 -0.000539326 0.001740475 23 1 -0.003281147 0.000785553 0.000760223 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957122 RMS 0.003324939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008396354 RMS 0.001535469 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 --- -0.08076 -0.00057 0.00536 0.00863 0.01165 Eigenvalues --- 0.01439 0.01700 0.02206 0.02269 0.02543 Eigenvalues --- 0.02653 0.02822 0.03480 0.04066 0.04184 Eigenvalues --- 0.04557 0.04902 0.05279 0.06120 0.07115 Eigenvalues --- 0.07214 0.07401 0.07848 0.08227 0.08342 Eigenvalues --- 0.08799 0.09007 0.09847 0.11016 0.11815 Eigenvalues --- 0.12591 0.13212 0.14240 0.14761 0.15623 Eigenvalues --- 0.15703 0.17755 0.20017 0.23615 0.24440 Eigenvalues --- 0.24948 0.25818 0.26802 0.28644 0.29370 Eigenvalues --- 0.29887 0.30343 0.35511 0.35512 0.35783 Eigenvalues --- 0.35792 0.35805 0.35811 0.36024 0.36043 Eigenvalues --- 0.36999 0.37118 0.37295 0.41711 0.58538 Eigenvalues --- 0.65408 1.10360 1.146331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52914 0.50103 0.29161 -0.18732 -0.16145 D49 D63 D10 D29 R15 1 0.14819 -0.14266 -0.11895 0.11769 -0.11740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00203 -0.00310 0.00407 -0.08076 2 R2 0.06784 0.02789 -0.00091 -0.00057 3 R3 -0.00038 0.00552 0.00445 0.00536 4 R4 0.01232 -0.18732 0.00107 0.00863 5 R5 0.00305 -0.00292 -0.00053 0.01165 6 R6 -0.32721 0.52914 -0.00256 0.01439 7 R7 0.00269 -0.00271 -0.00038 0.01700 8 R8 0.00257 -0.00269 -0.00043 0.02206 9 R9 -0.32557 0.50103 0.00026 0.02269 10 R10 0.06916 0.02406 -0.00108 0.02543 11 R11 -0.00029 0.00570 0.00033 0.02653 12 R12 0.02061 -0.11558 0.00184 0.02822 13 R13 0.00094 -0.00505 0.00118 0.03480 14 R14 0.00681 0.00359 0.00621 0.04066 15 R15 0.02558 -0.11740 0.00178 0.04184 16 R16 0.00093 -0.00391 0.00051 0.04557 17 R17 0.00963 0.00314 0.00098 0.04902 18 R18 -0.25839 0.29161 -0.00035 0.05279 19 R19 -0.00013 0.00538 0.00141 0.06120 20 R20 -0.00015 0.00532 0.00108 0.07115 21 R21 0.00033 0.00254 -0.00034 0.07214 22 R22 -0.00064 0.00324 0.00105 0.07401 23 R23 -0.26509 0.01645 -0.00029 0.07848 24 R24 -0.00030 0.00327 0.00001 0.08227 25 R25 0.00044 0.00245 0.00200 0.08342 26 A1 -0.07036 -0.01242 -0.00054 0.08799 27 A2 0.00952 0.00793 0.00050 0.09007 28 A3 0.06506 0.00559 -0.00110 0.09847 29 A4 0.03208 0.03084 -0.00143 0.11016 30 A5 -0.13978 -0.01166 0.00083 0.11815 31 A6 0.06463 -0.04486 -0.00573 0.12591 32 A7 0.05703 0.02479 0.00103 0.13212 33 A8 0.02474 0.00490 -0.00458 0.14240 34 A9 0.02477 -0.07375 -0.00094 0.14761 35 A10 0.03167 0.03485 -0.00050 0.15623 36 A11 0.05486 0.02441 -0.00221 0.15703 37 A12 0.02635 0.01209 0.00284 0.17755 38 A13 -0.14117 -0.01198 -0.00660 0.20017 39 A14 0.06141 -0.05035 -0.00060 0.23615 40 A15 0.02181 -0.07257 0.00130 0.24440 41 A16 -0.07226 -0.01470 0.00006 0.24948 42 A17 0.00353 0.00657 0.00134 0.25818 43 A18 0.06137 0.00656 0.00556 0.26802 44 A19 0.04698 -0.03818 0.00982 0.28644 45 A20 0.01258 -0.03937 0.00114 0.29370 46 A21 0.04966 -0.03311 0.00134 0.29887 47 A22 0.02187 -0.07477 -0.00149 0.30343 48 A23 0.05323 0.00456 -0.00148 0.35511 49 A24 -0.15240 0.02940 0.00038 0.35512 50 A25 0.06612 0.02427 -0.00008 0.35783 51 A26 0.00646 -0.05224 0.00010 0.35792 52 A27 0.03934 -0.02430 -0.00100 0.35805 53 A28 0.04462 -0.07100 0.00046 0.35811 54 A29 0.05897 0.00309 -0.00054 0.36024 55 A30 -0.16022 0.02549 -0.00004 0.36043 56 A31 0.07137 0.01906 -0.00018 0.36999 57 A32 0.05922 0.00034 0.00024 0.37118 58 A33 -0.00973 0.00894 0.00043 0.37295 59 A34 -0.04876 -0.01292 0.00252 0.41711 60 A35 0.05641 0.00436 -0.00049 0.58538 61 A36 -0.01221 0.00708 -0.00294 0.65408 62 A37 -0.04507 -0.01749 -0.00075 1.10360 63 A38 -0.00529 0.00387 -0.00082 1.14633 64 A39 0.00553 -0.00960 0.000001000.00000 65 A40 0.05230 0.03495 0.000001000.00000 66 A41 -0.00045 -0.00864 0.000001000.00000 67 A42 -0.04115 -0.01138 0.000001000.00000 68 A43 -0.01111 -0.01135 0.000001000.00000 69 A44 0.05650 0.02950 0.000001000.00000 70 A45 -0.00572 -0.01556 0.000001000.00000 71 A46 0.00102 0.01333 0.000001000.00000 72 A47 -0.01220 -0.00920 0.000001000.00000 73 A48 -0.04293 -0.00991 0.000001000.00000 74 A49 0.00133 -0.01042 0.000001000.00000 75 D1 -0.12436 0.00513 0.000001000.00000 76 D2 -0.01018 -0.11566 0.000001000.00000 77 D3 -0.06710 -0.00097 0.000001000.00000 78 D4 -0.00732 0.03524 0.000001000.00000 79 D5 0.10686 -0.08555 0.000001000.00000 80 D6 0.04994 0.02914 0.000001000.00000 81 D7 0.20964 -0.00722 0.000001000.00000 82 D8 0.10761 -0.03393 0.000001000.00000 83 D9 0.00156 -0.00568 0.000001000.00000 84 D10 0.17324 -0.11895 0.000001000.00000 85 D11 0.09399 -0.04347 0.000001000.00000 86 D12 -0.17160 0.11334 0.000001000.00000 87 D13 0.00008 0.00008 0.000001000.00000 88 D14 -0.07917 0.07556 0.000001000.00000 89 D15 -0.09234 0.03120 0.000001000.00000 90 D16 0.07935 -0.08207 0.000001000.00000 91 D17 0.00010 -0.00659 0.000001000.00000 92 D18 -0.13875 0.00469 0.000001000.00000 93 D19 -0.06570 -0.01113 0.000001000.00000 94 D20 0.01547 -0.00385 0.000001000.00000 95 D21 -0.07759 0.02269 0.000001000.00000 96 D22 -0.00455 0.00688 0.000001000.00000 97 D23 0.07662 0.01416 0.000001000.00000 98 D24 -0.00203 0.02270 0.000001000.00000 99 D25 0.07102 0.00688 0.000001000.00000 100 D26 0.15218 0.01416 0.000001000.00000 101 D27 0.12030 0.00398 0.000001000.00000 102 D28 0.01251 -0.01934 0.000001000.00000 103 D29 0.01619 0.11769 0.000001000.00000 104 D30 -0.09160 0.09437 0.000001000.00000 105 D31 0.06119 0.00234 0.000001000.00000 106 D32 -0.04660 -0.02098 0.000001000.00000 107 D33 0.07920 -0.00913 0.000001000.00000 108 D34 0.01079 0.00179 0.000001000.00000 109 D35 -0.07034 -0.00280 0.000001000.00000 110 D36 0.14292 0.01174 0.000001000.00000 111 D37 0.07451 0.02267 0.000001000.00000 112 D38 -0.00662 0.01808 0.000001000.00000 113 D39 0.00519 -0.00922 0.000001000.00000 114 D40 -0.06322 0.00170 0.000001000.00000 115 D41 -0.14435 -0.00289 0.000001000.00000 116 D42 -0.20858 0.00505 0.000001000.00000 117 D43 -0.11071 0.02557 0.000001000.00000 118 D44 -0.06777 0.01061 0.000001000.00000 119 D45 -0.05776 0.04520 0.000001000.00000 120 D46 0.01260 -0.05229 0.000001000.00000 121 D47 0.02261 -0.01770 0.000001000.00000 122 D48 -0.06397 0.11360 0.000001000.00000 123 D49 -0.05395 0.14819 0.000001000.00000 124 D50 0.02878 -0.01040 0.000001000.00000 125 D51 0.02866 -0.02407 0.000001000.00000 126 D52 0.04795 -0.02437 0.000001000.00000 127 D53 0.02096 -0.09294 0.000001000.00000 128 D54 0.02085 -0.10661 0.000001000.00000 129 D55 0.04013 -0.10692 0.000001000.00000 130 D56 -0.05338 0.06229 0.000001000.00000 131 D57 -0.05349 0.04862 0.000001000.00000 132 D58 -0.03421 0.04831 0.000001000.00000 133 D59 0.05451 -0.02905 0.000001000.00000 134 D60 0.05121 -0.04785 0.000001000.00000 135 D61 -0.01241 0.02941 0.000001000.00000 136 D62 -0.01571 0.01062 0.000001000.00000 137 D63 0.07855 -0.14266 0.000001000.00000 138 D64 0.07525 -0.16145 0.000001000.00000 139 D65 -0.06079 0.01101 0.000001000.00000 140 D66 -0.04490 0.00759 0.000001000.00000 141 D67 -0.04602 -0.00651 0.000001000.00000 142 D68 -0.08001 0.11563 0.000001000.00000 143 D69 -0.06412 0.11220 0.000001000.00000 144 D70 -0.06525 0.09811 0.000001000.00000 145 D71 0.01120 -0.05139 0.000001000.00000 146 D72 0.02709 -0.05481 0.000001000.00000 147 D73 0.02597 -0.06891 0.000001000.00000 148 D74 0.01073 0.01607 0.000001000.00000 149 D75 0.00470 -0.01483 0.000001000.00000 150 D76 0.00869 0.03166 0.000001000.00000 151 D77 0.00266 0.00075 0.000001000.00000 152 D78 0.01263 -0.00458 0.000001000.00000 153 D79 -0.00777 0.00230 0.000001000.00000 154 D80 0.02308 0.02634 0.000001000.00000 155 D81 0.01184 -0.02714 0.000001000.00000 156 D82 -0.00855 -0.02026 0.000001000.00000 157 D83 0.02230 0.00378 0.000001000.00000 158 D84 0.04369 -0.00278 0.000001000.00000 159 D85 0.02329 0.00410 0.000001000.00000 160 D86 0.05414 0.02814 0.000001000.00000 RFO step: Lambda0=2.041840669D-04 Lambda=-5.02045897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11825981 RMS(Int)= 0.00918232 Iteration 2 RMS(Cart)= 0.00979405 RMS(Int)= 0.00184917 Iteration 3 RMS(Cart)= 0.00015992 RMS(Int)= 0.00184160 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00184160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79651 -0.00125 0.00000 -0.00186 -0.00199 2.79452 R2 2.64165 -0.00136 0.00000 0.00136 0.00063 2.64228 R3 2.25203 -0.00072 0.00000 -0.00050 -0.00050 2.25153 R4 2.58767 -0.00400 0.00000 0.00040 0.00005 2.58772 R5 2.00864 0.00014 0.00000 0.00113 0.00113 2.00977 R6 4.25254 0.00478 0.00000 0.01411 0.01339 4.26593 R7 2.80312 -0.00021 0.00000 -0.00234 -0.00171 2.80140 R8 2.01424 -0.00010 0.00000 0.00028 0.00028 2.01453 R9 4.25767 0.00184 0.00000 -0.01965 -0.01959 4.23807 R10 2.63844 -0.00195 0.00000 0.00036 -0.00018 2.63827 R11 2.25099 0.00033 0.00000 0.00110 0.00110 2.25209 R12 2.58595 -0.00351 0.00000 -0.00655 -0.00568 2.58027 R13 2.02948 -0.00032 0.00000 -0.00089 -0.00089 2.02859 R14 2.85811 0.00502 0.00000 0.02114 0.02108 2.87919 R15 2.56590 0.00840 0.00000 0.04181 0.04234 2.60824 R16 2.02964 0.00041 0.00000 0.00230 0.00230 2.03194 R17 2.87201 0.00104 0.00000 0.01019 0.01000 2.88201 R18 2.64563 0.00082 0.00000 -0.00184 -0.00036 2.64527 R19 2.02532 0.00036 0.00000 -0.00010 -0.00010 2.02522 R20 2.02565 0.00006 0.00000 -0.00044 -0.00044 2.02521 R21 2.04467 0.00001 0.00000 0.00009 0.00009 2.04476 R22 2.05134 -0.00052 0.00000 -0.00236 -0.00236 2.04898 R23 2.94790 -0.00051 0.00000 -0.01924 -0.01962 2.92828 R24 2.04737 0.00091 0.00000 0.00338 0.00338 2.05074 R25 2.04342 -0.00132 0.00000 -0.00534 -0.00534 2.03808 A1 1.84573 0.00143 0.00000 0.00488 0.00307 1.84880 A2 2.30067 -0.00168 0.00000 -0.00881 -0.01124 2.28943 A3 2.13601 0.00035 0.00000 0.00860 0.00573 2.14173 A4 1.89798 -0.00093 0.00000 -0.00901 -0.00892 1.88906 A5 2.11579 -0.00002 0.00000 -0.03492 -0.03708 2.07871 A6 1.63668 0.00177 0.00000 0.06825 0.07083 1.70751 A7 2.20320 0.00084 0.00000 0.01713 0.01718 2.22038 A8 1.86414 -0.00070 0.00000 -0.00557 -0.01220 1.85194 A9 1.55882 -0.00057 0.00000 0.00674 0.01052 1.56934 A10 1.88353 0.00079 0.00000 0.00536 0.00571 1.88924 A11 2.21770 -0.00114 0.00000 -0.00581 -0.00561 2.21209 A12 1.88493 0.00212 0.00000 0.01210 0.00493 1.88986 A13 2.09868 0.00071 0.00000 0.00790 0.00754 2.10622 A14 1.66774 -0.00313 0.00000 -0.08497 -0.08194 1.58580 A15 1.54981 -0.00004 0.00000 0.04478 0.04772 1.59753 A16 1.85140 0.00018 0.00000 -0.00457 -0.00739 1.84401 A17 2.29524 -0.00102 0.00000 -0.00095 -0.00614 2.28910 A18 2.13391 0.00108 0.00000 0.01727 0.01217 2.14608 A19 1.93576 -0.00143 0.00000 -0.00755 -0.00595 1.92981 A20 1.69709 -0.00106 0.00000 -0.00826 -0.01030 1.68679 A21 1.68294 0.00091 0.00000 0.02263 0.02431 1.70725 A22 1.68340 0.00042 0.00000 0.01407 0.01338 1.69679 A23 2.10281 -0.00154 0.00000 -0.01926 -0.01819 2.08463 A24 2.07103 0.00070 0.00000 -0.00998 -0.01081 2.06022 A25 2.03883 0.00075 0.00000 0.01825 0.01788 2.05671 A26 1.72298 -0.00358 0.00000 -0.01337 -0.01474 1.70824 A27 1.70436 0.00098 0.00000 0.04239 0.04485 1.74921 A28 1.56448 0.00343 0.00000 0.03910 0.03822 1.60271 A29 2.06471 0.00121 0.00000 0.02015 0.02060 2.08531 A30 2.13279 -0.00170 0.00000 -0.02479 -0.02630 2.10649 A31 2.04088 0.00023 0.00000 -0.01733 -0.01893 2.02195 A32 2.07994 0.00098 0.00000 -0.00199 -0.00800 2.07194 A33 2.09605 -0.00089 0.00000 -0.01642 -0.01622 2.07983 A34 2.08173 -0.00019 0.00000 -0.00597 -0.00632 2.07541 A35 2.06945 -0.00079 0.00000 -0.00063 -0.00523 2.06422 A36 2.11405 -0.00121 0.00000 -0.00037 -0.00005 2.11399 A37 2.08006 0.00190 0.00000 0.01817 0.01862 2.09868 A38 1.93075 0.00129 0.00000 0.02809 0.02937 1.96011 A39 1.85362 -0.00128 0.00000 -0.01652 -0.01566 1.83797 A40 1.96160 0.00165 0.00000 0.00445 0.00083 1.96243 A41 1.87543 -0.00005 0.00000 -0.00721 -0.00763 1.86780 A42 1.93728 -0.00159 0.00000 -0.00172 -0.00182 1.93547 A43 1.90098 -0.00010 0.00000 -0.00902 -0.00723 1.89375 A44 1.94843 -0.00076 0.00000 -0.01067 -0.01229 1.93615 A45 1.89013 0.00037 0.00000 0.00293 0.00347 1.89360 A46 1.92339 0.00072 0.00000 0.01045 0.01091 1.93430 A47 1.90671 0.00032 0.00000 -0.00022 0.00134 1.90805 A48 1.93078 -0.00017 0.00000 0.00695 0.00641 1.93719 A49 1.86183 -0.00046 0.00000 -0.00955 -0.00982 1.85201 D1 -0.06375 -0.00151 0.00000 -0.02354 -0.02235 -0.08610 D2 -2.84476 -0.00136 0.00000 0.04143 0.03915 -2.80561 D3 1.84166 -0.00177 0.00000 -0.00512 -0.00984 1.83182 D4 3.03503 0.00136 0.00000 0.10505 0.10699 -3.14117 D5 0.25402 0.00151 0.00000 0.17001 0.16850 0.42252 D6 -1.34275 0.00111 0.00000 0.12347 0.11950 -1.22324 D7 0.12743 0.00056 0.00000 0.06212 0.06060 0.18804 D8 -2.97638 -0.00191 0.00000 -0.05083 -0.05457 -3.03095 D9 -0.01897 0.00176 0.00000 -0.02114 -0.02148 -0.04045 D10 -2.72743 0.00057 0.00000 -0.04199 -0.04311 -2.77054 D11 1.76545 -0.00060 0.00000 -0.10976 -0.10924 1.65622 D12 2.73925 0.00134 0.00000 -0.10423 -0.10431 2.63494 D13 0.03080 0.00016 0.00000 -0.12509 -0.12595 -0.09515 D14 -1.75951 -0.00101 0.00000 -0.19285 -0.19207 -1.95158 D15 -1.76582 0.00040 0.00000 -0.09191 -0.09244 -1.85825 D16 1.80892 -0.00078 0.00000 -0.11277 -0.11407 1.69484 D17 0.01861 -0.00195 0.00000 -0.18053 -0.18019 -0.16158 D18 -0.97106 0.00072 0.00000 0.13181 0.13014 -0.84092 D19 1.12858 0.00136 0.00000 0.16037 0.15960 1.28818 D20 -3.11010 0.00215 0.00000 0.15124 0.15156 -2.95854 D21 0.96412 0.00021 0.00000 0.14500 0.14315 1.10727 D22 3.06377 0.00085 0.00000 0.17355 0.17261 -3.04681 D23 -1.17491 0.00165 0.00000 0.16443 0.16457 -1.01035 D24 -3.08729 0.00074 0.00000 0.16457 0.16263 -2.92466 D25 -0.98765 0.00137 0.00000 0.19313 0.19209 -0.79555 D26 1.05686 0.00217 0.00000 0.18400 0.18405 1.24091 D27 0.09502 -0.00134 0.00000 0.05811 0.05733 0.15235 D28 -3.12517 0.00223 0.00000 0.23404 0.23196 -2.89321 D29 2.83848 -0.00080 0.00000 0.07329 0.07357 2.91206 D30 -0.38170 0.00277 0.00000 0.24923 0.24820 -0.13350 D31 -1.84160 -0.00261 0.00000 0.07646 0.08127 -1.76033 D32 1.22139 0.00097 0.00000 0.25240 0.25590 1.47729 D33 -1.00088 -0.00123 0.00000 0.13781 0.13928 -0.86160 D34 -3.12896 0.00038 0.00000 0.15442 0.15498 -2.97397 D35 1.09458 -0.00064 0.00000 0.12884 0.12881 1.22339 D36 0.93455 -0.00110 0.00000 0.11363 0.11595 1.05050 D37 -1.19352 0.00051 0.00000 0.13025 0.13166 -1.06187 D38 3.03001 -0.00051 0.00000 0.10467 0.10549 3.13550 D39 3.03375 -0.00049 0.00000 0.12331 0.12372 -3.12572 D40 0.90567 0.00112 0.00000 0.13993 0.13943 1.04510 D41 -1.15398 0.00011 0.00000 0.11434 0.11326 -1.04072 D42 -0.13904 0.00058 0.00000 -0.07407 -0.07230 -0.21134 D43 3.07214 -0.00247 0.00000 -0.22895 -0.22804 2.84410 D44 1.14905 0.00092 0.00000 0.10185 0.10006 1.24912 D45 -1.77921 0.00119 0.00000 0.00754 0.00680 -1.77241 D46 2.92697 0.00095 0.00000 0.11866 0.11786 3.04483 D47 -0.00129 0.00121 0.00000 0.02435 0.02459 0.02330 D48 -0.62156 0.00089 0.00000 0.09268 0.09301 -0.52855 D49 2.73336 0.00116 0.00000 -0.00163 -0.00025 2.73311 D50 1.12704 0.00096 0.00000 0.09972 0.10175 1.22880 D51 -3.12627 0.00084 0.00000 0.09621 0.09857 -3.02771 D52 -1.04923 0.00083 0.00000 0.07727 0.08051 -0.96872 D53 2.90561 0.00012 0.00000 0.09600 0.09497 3.00058 D54 -1.34771 0.00001 0.00000 0.09249 0.09179 -1.25592 D55 0.72934 0.00000 0.00000 0.07356 0.07373 0.80307 D56 -0.62816 -0.00046 0.00000 0.06256 0.06233 -0.56583 D57 1.40171 -0.00058 0.00000 0.05905 0.05914 1.46085 D58 -2.80443 -0.00059 0.00000 0.04012 0.04108 -2.76334 D59 -1.12034 -0.00040 0.00000 0.09190 0.09384 -1.02650 D60 1.77905 -0.00090 0.00000 -0.02288 -0.02078 1.75827 D61 -2.92897 0.00022 0.00000 0.04433 0.04371 -2.88525 D62 -0.02957 -0.00028 0.00000 -0.07046 -0.07091 -0.10048 D63 0.53961 0.00106 0.00000 0.12499 0.12453 0.66414 D64 -2.84418 0.00056 0.00000 0.01021 0.00991 -2.83427 D65 1.38032 -0.00284 0.00000 0.04418 0.04087 1.42119 D66 -2.80308 -0.00267 0.00000 0.03927 0.03725 -2.76583 D67 -0.77255 -0.00261 0.00000 0.03526 0.03351 -0.73904 D68 -0.36657 -0.00062 0.00000 0.03770 0.03764 -0.32892 D69 1.73322 -0.00044 0.00000 0.03278 0.03402 1.76724 D70 -2.51944 -0.00038 0.00000 0.02877 0.03028 -2.48916 D71 3.09781 0.00003 0.00000 0.11067 0.10859 -3.07679 D72 -1.08559 0.00021 0.00000 0.10576 0.10497 -0.98062 D73 0.94493 0.00027 0.00000 0.10174 0.10123 1.04616 D74 -0.02680 -0.00055 0.00000 -0.18555 -0.18527 -0.21207 D75 2.90570 -0.00119 0.00000 -0.09537 -0.09515 2.81055 D76 -2.92821 0.00005 0.00000 -0.07025 -0.06956 -2.99776 D77 0.00429 -0.00060 0.00000 0.01993 0.02057 0.02486 D78 -0.23465 0.00164 0.00000 -0.11777 -0.11745 -0.35210 D79 -2.32469 0.00145 0.00000 -0.11457 -0.11496 -2.43964 D80 1.91403 0.00191 0.00000 -0.10688 -0.10755 1.80648 D81 -2.40731 -0.00007 0.00000 -0.15675 -0.15559 -2.56290 D82 1.78583 -0.00027 0.00000 -0.15354 -0.15309 1.63274 D83 -0.25863 0.00019 0.00000 -0.14585 -0.14569 -0.40432 D84 1.81445 0.00099 0.00000 -0.14132 -0.14081 1.67363 D85 -0.27559 0.00079 0.00000 -0.13812 -0.13832 -0.41391 D86 -2.32006 0.00125 0.00000 -0.13042 -0.13091 -2.45097 Item Value Threshold Converged? Maximum Force 0.008396 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.579523 0.001800 NO RMS Displacement 0.119472 0.001200 NO Predicted change in Energy=-4.080555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372282 1.106435 0.176322 2 6 0 0.319882 0.768530 -0.806081 3 6 0 0.254204 -0.595174 -0.911675 4 6 0 1.302382 -1.179126 -0.041073 5 8 0 1.813402 -0.112413 0.700619 6 1 0 0.053938 1.484587 -1.546092 7 1 0 -0.150308 -1.153102 -1.725021 8 8 0 1.765270 2.158482 0.574229 9 8 0 1.753178 -2.281026 0.012588 10 6 0 -1.351359 -1.331265 0.470355 11 6 0 -1.464866 1.387725 0.429746 12 6 0 -1.117409 0.743352 1.599819 13 6 0 -0.936118 -0.644456 1.575002 14 1 0 -1.141469 -2.381111 0.391999 15 1 0 -1.377246 2.457670 0.368780 16 1 0 -0.678160 1.309091 2.397024 17 1 0 -0.385796 -1.131010 2.355348 18 6 0 -2.540569 -0.783304 -0.308672 19 1 0 -2.703198 -1.314447 -1.237245 20 1 0 -3.404621 -0.969969 0.319194 21 6 0 -2.433034 0.742573 -0.556325 22 1 0 -3.409948 1.197084 -0.426966 23 1 0 -2.139069 0.949187 -1.573216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478797 0.000000 3 C 2.308530 1.369363 0.000000 4 C 2.296940 2.311690 1.482439 0.000000 5 O 1.398236 2.297130 2.294265 1.396111 0.000000 6 H 2.201758 1.063522 2.183575 3.304401 3.270142 7 H 3.322483 2.181330 1.066042 2.224110 3.289821 8 O 1.191459 2.434413 3.474746 3.425273 2.274919 9 O 3.412738 3.467615 2.437885 1.191755 2.275939 10 C 3.667022 2.971780 2.242692 2.706851 3.399166 11 C 2.862299 2.257431 2.947287 3.803690 3.615360 12 C 2.890802 2.802641 3.159205 3.499119 3.182852 13 C 3.217240 3.040332 2.757328 2.812197 2.933850 14 H 4.304467 3.673035 2.614773 2.757667 3.738114 15 H 3.069655 2.667159 3.690671 4.535931 4.110436 16 H 3.029340 3.398261 3.929761 4.007254 3.332618 17 H 3.584013 3.755112 3.371967 2.931739 2.934645 18 C 4.372269 3.292079 2.865268 3.872539 4.519494 19 H 4.946552 3.696445 3.060976 4.182560 5.059632 20 H 5.210630 4.261519 3.878468 4.725401 5.301760 21 C 3.892249 2.764345 3.022762 4.232227 4.510336 22 H 4.820985 3.773462 4.107693 5.291629 5.501783 23 H 3.926218 2.582164 2.924114 4.326750 4.681810 6 7 8 9 10 6 H 0.000000 7 H 2.651629 0.000000 8 O 2.806876 4.463472 0.000000 9 O 4.415512 2.813318 4.474911 0.000000 10 C 3.737638 2.508773 4.680011 3.278680 0.000000 11 C 2.494009 3.581465 3.323961 4.897915 2.721661 12 C 3.437766 3.947960 3.371093 4.461663 2.373701 13 C 3.905670 3.430215 4.019391 3.514515 1.365421 14 H 4.486515 2.640489 5.393537 2.921122 1.073485 15 H 2.581068 4.350524 3.163405 5.690490 3.790385 16 H 4.014340 4.830350 3.164553 4.948321 3.337174 17 H 4.717621 4.087219 4.315116 3.374355 2.127349 18 C 3.661421 2.802881 5.289033 4.558798 1.523603 19 H 3.941037 2.604075 5.942212 4.728175 2.177992 20 H 4.633116 3.847455 6.048142 5.330645 2.090281 21 C 2.777635 3.189087 4.572605 5.195208 2.554388 22 H 3.651521 4.222982 5.358130 6.240860 3.381645 23 H 2.257580 2.897902 4.617118 5.300815 3.161824 11 12 13 14 15 11 C 0.000000 12 C 1.380223 0.000000 13 C 2.391850 1.399819 0.000000 14 H 3.782874 3.349877 2.111311 0.000000 15 H 1.075256 2.126467 3.357492 4.844578 0.000000 16 H 2.120206 1.071698 2.135090 4.225207 2.433461 17 H 3.349084 2.149258 1.071695 2.447148 4.219959 18 C 2.532937 2.828145 2.478259 2.236383 3.509441 19 H 3.407941 3.846842 3.388243 2.496238 4.308867 20 H 3.055093 3.131582 2.788641 2.668048 3.982639 21 C 1.525093 2.525832 2.950790 3.510678 2.216318 22 H 2.133927 3.093456 3.676816 4.315111 2.520747 23 H 2.158407 3.339806 3.728010 3.993515 2.574342 16 17 18 19 20 16 H 0.000000 17 H 2.457907 0.000000 18 C 3.894545 3.443973 0.000000 19 H 4.918500 4.279103 1.082039 0.000000 20 H 4.116441 3.644882 1.084272 1.741598 0.000000 21 C 3.481781 4.022355 1.549580 2.183568 2.154835 22 H 3.930666 4.723006 2.166045 2.732002 2.291920 23 H 4.245773 4.778577 2.182155 2.356938 2.977582 21 22 23 21 C 0.000000 22 H 1.085207 0.000000 23 H 1.078504 1.729299 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.447408 1.158812 -0.219827 2 6 0 0.367942 0.676334 -1.107975 3 6 0 0.359980 -0.692427 -1.068191 4 6 0 1.472317 -1.137862 -0.195311 5 8 0 1.967233 0.021227 0.405269 6 1 0 0.036110 1.298689 -1.903991 7 1 0 -0.055187 -1.349249 -1.798032 8 8 0 1.809560 2.262167 0.046685 9 8 0 1.975025 -2.208631 -0.050331 10 6 0 -1.145652 -1.343006 0.461347 11 6 0 -1.385158 1.349551 0.144787 12 6 0 -0.955687 0.847218 1.356492 13 6 0 -0.712415 -0.526891 1.466651 14 1 0 -0.891738 -2.385828 0.481851 15 1 0 -1.349444 2.409725 -0.031092 16 1 0 -0.506946 1.511508 2.067750 17 1 0 -0.105460 -0.905375 2.264702 18 6 0 -2.392912 -0.929390 -0.309776 19 1 0 -2.573171 -1.561934 -1.168963 20 1 0 -3.218044 -1.083641 0.376526 21 6 0 -2.366680 0.564847 -0.719367 22 1 0 -3.356461 0.990326 -0.589084 23 1 0 -2.129067 0.674562 -1.765634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402517 0.8875089 0.6707502 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9880299872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998690 0.039497 -0.000968 -0.032527 Ang= 5.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.605229380 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0020 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 -0.009772048 -0.001798149 0.010490860 2 6 0.004045885 -0.000284451 -0.002984687 3 6 -0.000182905 -0.000225349 0.000673165 4 6 0.007284987 0.006180741 -0.012045168 5 8 0.003456470 0.000459239 -0.000370620 6 1 -0.004543255 0.000563914 -0.000322884 7 1 0.000213222 -0.000161146 0.000477705 8 8 0.004307634 -0.001364950 -0.002668355 9 8 -0.004724659 -0.001280570 0.006328593 10 6 0.000143125 -0.001898204 -0.002058972 11 6 -0.005446703 -0.002533556 0.003694234 12 6 0.014176164 0.004255956 -0.010214902 13 6 -0.016249229 -0.000455172 0.006643043 14 1 -0.000266443 -0.000040007 -0.000964001 15 1 0.000795957 -0.000929232 0.001210480 16 1 -0.000492324 0.000805085 0.000743456 17 1 0.001581435 0.001005568 -0.001009950 18 6 0.000230658 -0.001715495 0.000863127 19 1 0.002737119 -0.000493925 0.000254153 20 1 -0.001565685 -0.000214059 -0.000405334 21 6 0.003065424 -0.000189413 0.001199686 22 1 0.000328369 -0.000750326 0.002578892 23 1 0.000876802 0.001063501 -0.002112520 ------------------------------------------------------------------- Cartesian Forces: Max 0.016249229 RMS 0.004397528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006235669 RMS 0.001489705 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 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 --- -0.08060 -0.00121 0.00493 0.01062 0.01202 Eigenvalues --- 0.01711 0.01967 0.02304 0.02306 0.02616 Eigenvalues --- 0.02677 0.02890 0.03496 0.04159 0.04256 Eigenvalues --- 0.04531 0.04907 0.05337 0.06078 0.07038 Eigenvalues --- 0.07101 0.07313 0.07733 0.08196 0.08413 Eigenvalues --- 0.08826 0.09078 0.09862 0.10883 0.11745 Eigenvalues --- 0.12390 0.13377 0.14115 0.14521 0.15401 Eigenvalues --- 0.15915 0.17687 0.19905 0.23556 0.24461 Eigenvalues --- 0.24884 0.25618 0.26778 0.28641 0.29348 Eigenvalues --- 0.29832 0.30315 0.35511 0.35519 0.35785 Eigenvalues --- 0.35793 0.35807 0.35811 0.36024 0.36043 Eigenvalues --- 0.36846 0.37119 0.37177 0.41640 0.58425 Eigenvalues --- 0.65400 1.10360 1.146241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53074 0.49942 0.29198 -0.18813 -0.16340 D49 D63 D29 R12 D10 1 0.14539 -0.14356 0.11889 -0.11690 -0.11675 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00601 -0.00364 0.00218 -0.08060 2 R2 0.07035 0.02792 -0.00004 -0.00121 3 R3 -0.00036 0.00550 0.00243 0.00493 4 R4 0.01405 -0.18813 -0.00224 0.01062 5 R5 0.00311 -0.00305 -0.00259 0.01202 6 R6 -0.33178 0.53074 -0.00061 0.01711 7 R7 -0.00066 -0.00235 -0.00799 0.01967 8 R8 0.00268 -0.00267 0.00024 0.02304 9 R9 -0.32755 0.49942 0.00555 0.02306 10 R10 0.06659 0.02426 0.00244 0.02616 11 R11 -0.00041 0.00568 -0.00027 0.02677 12 R12 0.02485 -0.11690 0.00397 0.02890 13 R13 0.00107 -0.00505 -0.00051 0.03496 14 R14 0.00316 0.00617 -0.00231 0.04159 15 R15 0.01857 -0.11446 -0.00466 0.04256 16 R16 0.00077 -0.00381 -0.00200 0.04531 17 R17 0.01145 0.00174 -0.00007 0.04907 18 R18 -0.25997 0.29198 0.00156 0.05337 19 R19 -0.00012 0.00530 0.00053 0.06078 20 R20 -0.00012 0.00537 -0.00151 0.07038 21 R21 0.00034 0.00256 -0.00135 0.07101 22 R22 -0.00046 0.00314 -0.00135 0.07313 23 R23 -0.26162 0.01567 0.00030 0.07733 24 R24 -0.00062 0.00333 0.00089 0.08196 25 R25 0.00094 0.00223 0.00125 0.08413 26 A1 -0.07181 -0.01457 -0.00078 0.08826 27 A2 0.00358 0.00773 -0.00012 0.09078 28 A3 0.06018 0.00420 -0.00066 0.09862 29 A4 0.02648 0.03368 -0.00090 0.10883 30 A5 -0.13875 -0.00915 -0.00022 0.11745 31 A6 0.06560 -0.04639 0.00229 0.12390 32 A7 0.05364 0.02701 -0.00171 0.13377 33 A8 0.02425 0.00656 0.00300 0.14115 34 A9 0.02636 -0.07293 -0.00365 0.14521 35 A10 0.03304 0.03251 -0.00221 0.15401 36 A11 0.05221 0.02609 0.00118 0.15915 37 A12 0.02863 0.00972 -0.00117 0.17687 38 A13 -0.13940 -0.01285 0.00399 0.19905 39 A14 0.06697 -0.04878 -0.00189 0.23556 40 A15 0.01642 -0.07270 -0.00020 0.24461 41 A16 -0.07397 -0.01334 -0.00067 0.24884 42 A17 0.01570 0.00644 0.00049 0.25618 43 A18 0.06800 0.00841 -0.00448 0.26778 44 A19 0.04056 -0.03786 -0.00609 0.28641 45 A20 0.02014 -0.04715 -0.00301 0.29348 46 A21 0.04746 -0.03174 0.00088 0.29832 47 A22 0.01684 -0.07009 -0.00023 0.30315 48 A23 0.05145 0.00724 0.00012 0.35511 49 A24 -0.15167 0.03138 0.00259 0.35519 50 A25 0.06355 0.02473 -0.00128 0.35785 51 A26 0.00815 -0.04826 0.00125 0.35793 52 A27 0.03426 -0.02411 0.00135 0.35807 53 A28 0.04508 -0.07619 0.00014 0.35811 54 A29 0.05462 0.00599 0.00072 0.36024 55 A30 -0.15828 0.02773 -0.00070 0.36043 56 A31 0.06663 0.02531 -0.00224 0.36846 57 A32 0.05685 0.00507 0.00093 0.37119 58 A33 -0.00790 0.00413 0.00152 0.37177 59 A34 -0.04418 -0.01468 -0.00259 0.41640 60 A35 0.06031 0.00249 0.00126 0.58425 61 A36 -0.01246 0.01008 -0.00380 0.65400 62 A37 -0.04910 -0.01606 0.00025 1.10360 63 A38 -0.00711 0.00218 -0.00152 1.14624 64 A39 0.00813 -0.01000 0.000001000.00000 65 A40 0.04956 0.03963 0.000001000.00000 66 A41 -0.00049 -0.00887 0.000001000.00000 67 A42 -0.04103 -0.01273 0.000001000.00000 68 A43 -0.00887 -0.01324 0.000001000.00000 69 A44 0.06021 0.02586 0.000001000.00000 70 A45 -0.00662 -0.01522 0.000001000.00000 71 A46 -0.00139 0.01508 0.000001000.00000 72 A47 -0.01239 -0.00667 0.000001000.00000 73 A48 -0.04502 -0.01051 0.000001000.00000 74 A49 0.00287 -0.01079 0.000001000.00000 75 D1 -0.12130 0.00034 0.000001000.00000 76 D2 -0.01880 -0.11468 0.000001000.00000 77 D3 -0.06169 -0.00217 0.000001000.00000 78 D4 -0.01564 0.03572 0.000001000.00000 79 D5 0.08687 -0.07930 0.000001000.00000 80 D6 0.04397 0.03322 0.000001000.00000 81 D7 0.20218 -0.00575 0.000001000.00000 82 D8 0.10497 -0.03707 0.000001000.00000 83 D9 0.00434 -0.00170 0.000001000.00000 84 D10 0.17923 -0.11675 0.000001000.00000 85 D11 0.10228 -0.04040 0.000001000.00000 86 D12 -0.16988 0.11429 0.000001000.00000 87 D13 0.00501 -0.00076 0.000001000.00000 88 D14 -0.07195 0.07559 0.000001000.00000 89 D15 -0.08920 0.03472 0.000001000.00000 90 D16 0.08569 -0.08034 0.000001000.00000 91 D17 0.00873 -0.00399 0.000001000.00000 92 D18 -0.14998 0.00669 0.000001000.00000 93 D19 -0.08059 -0.00809 0.000001000.00000 94 D20 0.00179 -0.00182 0.000001000.00000 95 D21 -0.09124 0.02762 0.000001000.00000 96 D22 -0.02184 0.01284 0.000001000.00000 97 D23 0.06054 0.01911 0.000001000.00000 98 D24 -0.01865 0.03093 0.000001000.00000 99 D25 0.05075 0.01615 0.000001000.00000 100 D26 0.13313 0.02241 0.000001000.00000 101 D27 0.11072 0.00213 0.000001000.00000 102 D28 -0.00889 -0.01611 0.000001000.00000 103 D29 -0.00136 0.11889 0.000001000.00000 104 D30 -0.12096 0.10064 0.000001000.00000 105 D31 0.05214 0.00482 0.000001000.00000 106 D32 -0.06747 -0.01343 0.000001000.00000 107 D33 0.06553 -0.00421 0.000001000.00000 108 D34 -0.00263 0.00611 0.000001000.00000 109 D35 -0.08278 0.00372 0.000001000.00000 110 D36 0.12825 0.01423 0.000001000.00000 111 D37 0.06010 0.02455 0.000001000.00000 112 D38 -0.02005 0.02216 0.000001000.00000 113 D39 -0.00805 -0.00301 0.000001000.00000 114 D40 -0.07620 0.00731 0.000001000.00000 115 D41 -0.15636 0.00492 0.000001000.00000 116 D42 -0.19741 0.00669 0.000001000.00000 117 D43 -0.09279 0.02306 0.000001000.00000 118 D44 -0.07810 0.01047 0.000001000.00000 119 D45 -0.06296 0.04477 0.000001000.00000 120 D46 0.00265 -0.05357 0.000001000.00000 121 D47 0.01779 -0.01927 0.000001000.00000 122 D48 -0.07402 0.11109 0.000001000.00000 123 D49 -0.05888 0.14539 0.000001000.00000 124 D50 0.01851 -0.00638 0.000001000.00000 125 D51 0.01914 -0.02178 0.000001000.00000 126 D52 0.03967 -0.02289 0.000001000.00000 127 D53 0.01536 -0.09341 0.000001000.00000 128 D54 0.01598 -0.10881 0.000001000.00000 129 D55 0.03651 -0.10992 0.000001000.00000 130 D56 -0.06196 0.06418 0.000001000.00000 131 D57 -0.06133 0.04878 0.000001000.00000 132 D58 -0.04080 0.04767 0.000001000.00000 133 D59 0.04537 -0.02971 0.000001000.00000 134 D60 0.05096 -0.04955 0.000001000.00000 135 D61 -0.01757 0.02756 0.000001000.00000 136 D62 -0.01199 0.00772 0.000001000.00000 137 D63 0.07030 -0.14356 0.000001000.00000 138 D64 0.07588 -0.16340 0.000001000.00000 139 D65 -0.06928 0.01033 0.000001000.00000 140 D66 -0.05212 0.00817 0.000001000.00000 141 D67 -0.05333 -0.00537 0.000001000.00000 142 D68 -0.08412 0.10938 0.000001000.00000 143 D69 -0.06696 0.10721 0.000001000.00000 144 D70 -0.06817 0.09367 0.000001000.00000 145 D71 0.00095 -0.05148 0.000001000.00000 146 D72 0.01811 -0.05364 0.000001000.00000 147 D73 0.01690 -0.06719 0.000001000.00000 148 D74 0.02217 0.01441 0.000001000.00000 149 D75 0.00969 -0.01772 0.000001000.00000 150 D76 0.00917 0.03033 0.000001000.00000 151 D77 -0.00331 -0.00181 0.000001000.00000 152 D78 0.02463 -0.00886 0.000001000.00000 153 D79 0.00338 -0.00181 0.000001000.00000 154 D80 0.03375 0.02156 0.000001000.00000 155 D81 0.02809 -0.03264 0.000001000.00000 156 D82 0.00683 -0.02559 0.000001000.00000 157 D83 0.03721 -0.00222 0.000001000.00000 158 D84 0.05754 -0.00660 0.000001000.00000 159 D85 0.03628 0.00045 0.000001000.00000 160 D86 0.06666 0.02383 0.000001000.00000 RFO step: Lambda0=5.887212564D-05 Lambda=-6.73271985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07546911 RMS(Int)= 0.00318007 Iteration 2 RMS(Cart)= 0.00360932 RMS(Int)= 0.00162414 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00162413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79452 0.00210 0.00000 0.00939 0.00857 2.80309 R2 2.64228 -0.00227 0.00000 -0.00318 -0.00320 2.63908 R3 2.25153 -0.00068 0.00000 -0.00161 -0.00161 2.24992 R4 2.58772 -0.00062 0.00000 0.01456 0.01240 2.60012 R5 2.00977 0.00174 0.00000 0.00607 0.00607 2.01584 R6 4.26593 -0.00225 0.00000 -0.05554 -0.05586 4.21007 R7 2.80140 -0.00136 0.00000 -0.00725 -0.00674 2.79467 R8 2.01453 -0.00036 0.00000 -0.00049 -0.00049 2.01404 R9 4.23807 0.00280 0.00000 0.00181 0.00111 4.23919 R10 2.63827 -0.00072 0.00000 -0.00247 -0.00168 2.63659 R11 2.25209 -0.00032 0.00000 -0.00075 -0.00075 2.25134 R12 2.58027 0.00174 0.00000 0.01463 0.01565 2.59592 R13 2.02859 0.00006 0.00000 0.00092 0.00092 2.02951 R14 2.87919 -0.00343 0.00000 -0.01849 -0.01886 2.86033 R15 2.60824 -0.00624 0.00000 -0.01038 -0.00899 2.59925 R16 2.03194 -0.00093 0.00000 -0.00134 -0.00134 2.03060 R17 2.88201 -0.00206 0.00000 0.00279 0.00262 2.88463 R18 2.64527 0.00008 0.00000 -0.01282 -0.01032 2.63496 R19 2.02522 0.00078 0.00000 0.00195 0.00195 2.02716 R20 2.02521 -0.00038 0.00000 -0.00139 -0.00139 2.02382 R21 2.04476 -0.00039 0.00000 -0.00119 -0.00119 2.04357 R22 2.04898 0.00105 0.00000 0.00262 0.00262 2.05160 R23 2.92828 0.00077 0.00000 0.01344 0.01255 2.94083 R24 2.05074 -0.00030 0.00000 -0.00022 -0.00022 2.05052 R25 2.03808 0.00243 0.00000 0.00634 0.00634 2.04442 A1 1.84880 0.00105 0.00000 0.01079 0.00712 1.85592 A2 2.28943 0.00163 0.00000 0.00305 0.00128 2.29071 A3 2.14173 -0.00240 0.00000 -0.00425 -0.00592 2.13581 A4 1.88906 -0.00071 0.00000 -0.00799 -0.00920 1.87986 A5 2.07871 0.00156 0.00000 0.01572 0.01572 2.09443 A6 1.70751 -0.00102 0.00000 0.02017 0.02166 1.72917 A7 2.22038 -0.00026 0.00000 0.00886 0.00938 2.22977 A8 1.85194 0.00105 0.00000 -0.02353 -0.02623 1.82571 A9 1.56934 -0.00116 0.00000 -0.02662 -0.02536 1.54398 A10 1.88924 -0.00093 0.00000 -0.00257 -0.00354 1.88570 A11 2.21209 0.00111 0.00000 -0.00084 0.00031 2.21240 A12 1.88986 -0.00094 0.00000 0.00815 0.00451 1.89437 A13 2.10622 -0.00017 0.00000 0.00071 0.00074 2.10696 A14 1.58580 0.00202 0.00000 0.00747 0.00935 1.59515 A15 1.59753 -0.00090 0.00000 -0.00748 -0.00624 1.59129 A16 1.84401 0.00219 0.00000 0.00799 0.00535 1.84936 A17 2.28910 0.00044 0.00000 0.00194 -0.00136 2.28775 A18 2.14608 -0.00227 0.00000 0.00226 -0.00113 2.14495 A19 1.92981 -0.00146 0.00000 -0.00069 -0.00010 1.92971 A20 1.68679 0.00056 0.00000 0.05892 0.05819 1.74498 A21 1.70725 0.00033 0.00000 0.01194 0.01201 1.71926 A22 1.69679 -0.00098 0.00000 -0.00220 -0.00085 1.69594 A23 2.08463 0.00103 0.00000 -0.00026 -0.00074 2.08388 A24 2.06022 -0.00080 0.00000 -0.03458 -0.03630 2.02393 A25 2.05671 -0.00021 0.00000 0.00532 0.00470 2.06141 A26 1.70824 0.00078 0.00000 -0.04228 -0.04318 1.66506 A27 1.74921 -0.00022 0.00000 0.02061 0.02060 1.76981 A28 1.60271 -0.00164 0.00000 0.01752 0.01823 1.62094 A29 2.08531 -0.00109 0.00000 -0.00973 -0.00861 2.07669 A30 2.10649 0.00069 0.00000 0.01538 0.01464 2.12113 A31 2.02195 0.00084 0.00000 -0.00283 -0.00317 2.01878 A32 2.07194 0.00068 0.00000 0.01635 0.01077 2.08272 A33 2.07983 -0.00034 0.00000 0.01278 0.00767 2.08751 A34 2.07541 0.00065 0.00000 0.02925 0.02449 2.09990 A35 2.06422 0.00046 0.00000 0.00268 -0.00516 2.05906 A36 2.11399 0.00012 0.00000 -0.01433 -0.02095 2.09305 A37 2.09868 -0.00097 0.00000 -0.01161 -0.01877 2.07990 A38 1.96011 -0.00092 0.00000 0.00535 0.00618 1.96629 A39 1.83797 0.00076 0.00000 -0.00290 -0.00258 1.83538 A40 1.96243 -0.00102 0.00000 -0.02480 -0.02702 1.93541 A41 1.86780 0.00011 0.00000 0.00926 0.00894 1.87674 A42 1.93547 0.00152 0.00000 0.02011 0.02108 1.95655 A43 1.89375 -0.00043 0.00000 -0.00715 -0.00711 1.88664 A44 1.93615 0.00145 0.00000 0.00618 0.00412 1.94026 A45 1.89360 -0.00039 0.00000 -0.00576 -0.00524 1.88837 A46 1.93430 -0.00136 0.00000 -0.00918 -0.00855 1.92576 A47 1.90805 -0.00114 0.00000 -0.01529 -0.01462 1.89343 A48 1.93719 0.00045 0.00000 0.01307 0.01366 1.95085 A49 1.85201 0.00093 0.00000 0.01041 0.01012 1.86214 D1 -0.08610 0.00167 0.00000 0.12055 0.12092 0.03482 D2 -2.80561 0.00057 0.00000 0.08440 0.08446 -2.72115 D3 1.83182 0.00222 0.00000 0.10094 0.09852 1.93034 D4 -3.14117 -0.00200 0.00000 -0.00788 -0.00731 3.13470 D5 0.42252 -0.00309 0.00000 -0.04403 -0.04378 0.37874 D6 -1.22324 -0.00145 0.00000 -0.02748 -0.02972 -1.25296 D7 0.18804 -0.00143 0.00000 -0.08529 -0.08626 0.10178 D8 -3.03095 0.00208 0.00000 0.02993 0.02826 -3.00269 D9 -0.04045 -0.00148 0.00000 -0.10871 -0.10830 -0.14875 D10 -2.77054 -0.00135 0.00000 -0.10187 -0.10193 -2.87247 D11 1.65622 0.00008 0.00000 -0.09827 -0.09750 1.55872 D12 2.63494 0.00029 0.00000 -0.06718 -0.06675 2.56819 D13 -0.09515 0.00042 0.00000 -0.06034 -0.06038 -0.15553 D14 -1.95158 0.00185 0.00000 -0.05675 -0.05594 -2.00752 D15 -1.85825 -0.00050 0.00000 -0.11854 -0.11840 -1.97665 D16 1.69484 -0.00037 0.00000 -0.11170 -0.11204 1.58281 D17 -0.16158 0.00106 0.00000 -0.10811 -0.10760 -0.26919 D18 -0.84092 0.00109 0.00000 0.12618 0.12564 -0.71529 D19 1.28818 0.00011 0.00000 0.10898 0.10907 1.39725 D20 -2.95854 0.00059 0.00000 0.11251 0.11302 -2.84552 D21 1.10727 0.00023 0.00000 0.11879 0.11643 1.22370 D22 -3.04681 -0.00075 0.00000 0.10159 0.09986 -2.94696 D23 -1.01035 -0.00027 0.00000 0.10512 0.10381 -0.90654 D24 -2.92466 -0.00023 0.00000 0.11292 0.11236 -2.81230 D25 -0.79555 -0.00121 0.00000 0.09572 0.09579 -0.69976 D26 1.24091 -0.00073 0.00000 0.09925 0.09974 1.34066 D27 0.15235 0.00082 0.00000 0.05764 0.05725 0.20960 D28 -2.89321 -0.00344 0.00000 -0.08897 -0.08992 -2.98312 D29 2.91206 0.00107 0.00000 0.05092 0.05131 2.96337 D30 -0.13350 -0.00319 0.00000 -0.09569 -0.09586 -0.22936 D31 -1.76033 0.00122 0.00000 0.04668 0.04963 -1.71070 D32 1.47729 -0.00304 0.00000 -0.09993 -0.09753 1.37976 D33 -0.86160 0.00114 0.00000 0.12132 0.12313 -0.73847 D34 -2.97397 -0.00013 0.00000 0.10541 0.10578 -2.86819 D35 1.22339 0.00023 0.00000 0.09774 0.09839 1.32178 D36 1.05050 0.00075 0.00000 0.12234 0.12336 1.17386 D37 -1.06187 -0.00052 0.00000 0.10642 0.10601 -0.95585 D38 3.13550 -0.00016 0.00000 0.09876 0.09862 -3.04907 D39 -3.12572 0.00062 0.00000 0.12310 0.12424 -3.00148 D40 1.04510 -0.00065 0.00000 0.10719 0.10689 1.15198 D41 -1.04072 -0.00028 0.00000 0.09952 0.09949 -0.94123 D42 -0.21134 0.00035 0.00000 0.02085 0.02154 -0.18981 D43 2.84410 0.00432 0.00000 0.15232 0.15359 2.99769 D44 1.24912 -0.00376 0.00000 -0.15868 -0.15914 1.08998 D45 -1.77241 -0.00003 0.00000 0.06299 0.06164 -1.71078 D46 3.04483 -0.00277 0.00000 -0.10904 -0.10907 2.93576 D47 0.02330 0.00096 0.00000 0.11263 0.11170 0.13500 D48 -0.52855 -0.00276 0.00000 -0.18166 -0.18089 -0.70944 D49 2.73311 0.00097 0.00000 0.04001 0.03988 2.77299 D50 1.22880 -0.00042 0.00000 0.06730 0.06775 1.29655 D51 -3.02771 -0.00031 0.00000 0.07934 0.08005 -2.94765 D52 -0.96872 -0.00090 0.00000 0.05583 0.05625 -0.91247 D53 3.00058 -0.00051 0.00000 0.12604 0.12515 3.12574 D54 -1.25592 -0.00040 0.00000 0.13808 0.13745 -1.11846 D55 0.80307 -0.00100 0.00000 0.11457 0.11364 0.91672 D56 -0.56583 -0.00019 0.00000 0.05340 0.05311 -0.51272 D57 1.46085 -0.00008 0.00000 0.06544 0.06541 1.52626 D58 -2.76334 -0.00068 0.00000 0.04193 0.04160 -2.72174 D59 -1.02650 -0.00264 0.00000 -0.14459 -0.14419 -1.17069 D60 1.75827 0.00055 0.00000 0.04043 0.04026 1.79853 D61 -2.88525 -0.00252 0.00000 -0.13943 -0.13941 -3.02466 D62 -0.10048 0.00067 0.00000 0.04559 0.04505 -0.05544 D63 0.66414 -0.00394 0.00000 -0.14662 -0.14670 0.51745 D64 -2.83427 -0.00076 0.00000 0.03840 0.03776 -2.79651 D65 1.42119 0.00078 0.00000 0.04605 0.04553 1.46672 D66 -2.76583 0.00001 0.00000 0.02732 0.02674 -2.73908 D67 -0.73904 0.00014 0.00000 0.03137 0.03114 -0.70791 D68 -0.32892 0.00077 0.00000 0.08274 0.08302 -0.24591 D69 1.76724 0.00000 0.00000 0.06401 0.06423 1.83147 D70 -2.48916 0.00013 0.00000 0.06806 0.06862 -2.42054 D71 -3.07679 -0.00017 0.00000 0.07754 0.07735 -2.99944 D72 -0.98062 -0.00094 0.00000 0.05881 0.05856 -0.92206 D73 1.04616 -0.00082 0.00000 0.06286 0.06296 1.10912 D74 -0.21207 0.00432 0.00000 0.18978 0.18956 -0.02251 D75 2.81055 0.00070 0.00000 -0.03008 -0.02967 2.78087 D76 -2.99776 0.00134 0.00000 0.00863 0.00727 -2.99049 D77 0.02486 -0.00228 0.00000 -0.21123 -0.21196 -0.18710 D78 -0.35210 0.00045 0.00000 -0.06850 -0.06855 -0.42065 D79 -2.43964 0.00077 0.00000 -0.05544 -0.05535 -2.49500 D80 1.80648 0.00006 0.00000 -0.06654 -0.06673 1.73975 D81 -2.56290 0.00127 0.00000 -0.07229 -0.07215 -2.63505 D82 1.63274 0.00159 0.00000 -0.05923 -0.05895 1.57379 D83 -0.40432 0.00087 0.00000 -0.07033 -0.07032 -0.47464 D84 1.67363 0.00053 0.00000 -0.09076 -0.09092 1.58271 D85 -0.41391 0.00084 0.00000 -0.07770 -0.07772 -0.49163 D86 -2.45097 0.00013 0.00000 -0.08880 -0.08910 -2.54007 Item Value Threshold Converged? Maximum Force 0.006236 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.325960 0.001800 NO RMS Displacement 0.075453 0.001200 NO Predicted change in Energy=-4.518651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365004 1.058451 0.282159 2 6 0 0.342114 0.817726 -0.764753 3 6 0 0.230149 -0.542971 -0.935454 4 6 0 1.311686 -1.191989 -0.163364 5 8 0 1.849573 -0.197423 0.654049 6 1 0 0.106186 1.585657 -1.466567 7 1 0 -0.234668 -1.047379 -1.751179 8 8 0 1.790083 2.068917 0.746720 9 8 0 1.682108 -2.323925 -0.134307 10 6 0 -1.323234 -1.314851 0.487050 11 6 0 -1.478367 1.391452 0.384206 12 6 0 -1.086359 0.789259 1.557064 13 6 0 -0.991168 -0.600739 1.612586 14 1 0 -1.080915 -2.359840 0.435150 15 1 0 -1.445655 2.463126 0.312843 16 1 0 -0.707356 1.390481 2.360579 17 1 0 -0.387851 -1.052657 2.373333 18 6 0 -2.536447 -0.825419 -0.274280 19 1 0 -2.739973 -1.415313 -1.157485 20 1 0 -3.371448 -0.957681 0.406851 21 6 0 -2.413074 0.691547 -0.598950 22 1 0 -3.395939 1.143034 -0.512012 23 1 0 -2.083079 0.858849 -1.615580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483333 0.000000 3 C 2.309768 1.375926 0.000000 4 C 2.294736 2.310994 1.478874 0.000000 5 O 1.396542 2.305637 2.295312 1.395223 0.000000 6 H 2.218245 1.066735 2.197387 3.296496 3.273498 7 H 3.335856 2.187311 1.065782 2.221099 3.294178 8 O 1.190609 2.438574 3.476357 3.419155 2.269014 9 O 3.422641 3.473186 2.433479 1.191359 2.274106 10 C 3.591819 2.981321 2.243282 2.716788 3.367972 11 C 2.864622 2.227873 2.898710 3.841666 3.697638 12 C 2.776153 2.726202 3.117799 3.554692 3.226247 13 C 3.174034 3.072690 2.826209 2.967611 3.025106 14 H 4.206024 3.682622 2.626492 2.728853 3.648523 15 H 3.142269 2.657945 3.661036 4.603213 4.248937 16 H 2.953768 3.346212 3.934588 4.137145 3.459995 17 H 3.449969 3.725422 3.404376 3.056579 2.948462 18 C 4.368056 3.350612 2.858493 3.867144 4.526957 19 H 5.004290 3.826220 3.103531 4.177809 5.082208 20 H 5.149205 4.279634 3.865911 4.723535 5.281870 21 C 3.896774 2.763055 2.936648 4.196580 4.531052 22 H 4.827467 3.760683 4.021247 5.266462 5.538223 23 H 3.940879 2.570439 2.789031 4.223659 4.661832 6 7 8 9 10 6 H 0.000000 7 H 2.670218 0.000000 8 O 2.822709 4.477769 0.000000 9 O 4.420779 2.813872 4.481621 0.000000 10 C 3.777937 2.503235 4.605437 3.230541 0.000000 11 C 2.444154 3.471967 3.357550 4.905251 2.712695 12 C 3.346455 3.878542 3.250861 4.496338 2.372408 13 C 3.932646 3.476593 3.951220 3.628692 1.373702 14 H 4.537917 2.686769 5.287115 2.821324 1.073971 15 H 2.518822 4.248567 3.288411 5.735739 3.783972 16 H 3.917524 4.803452 3.049920 5.072554 3.347870 17 H 4.685041 4.127360 4.139262 3.491291 2.121733 18 C 3.770723 2.743845 5.304572 4.478986 1.513622 19 H 4.147527 2.600846 6.023890 4.628960 2.172956 20 H 4.698107 3.808481 5.993096 5.262879 2.080668 21 C 2.810492 3.016115 4.623257 5.106808 2.528395 22 H 3.656771 4.040678 5.416316 6.160278 3.366813 23 H 2.311566 2.658706 4.695328 5.147898 3.118234 11 12 13 14 15 11 C 0.000000 12 C 1.375464 0.000000 13 C 2.390629 1.394360 0.000000 14 H 3.772632 3.342984 2.118690 0.000000 15 H 1.074546 2.116367 3.359041 4.838284 0.000000 16 H 2.121441 1.072729 2.145926 4.232225 2.426701 17 H 3.334594 2.132337 1.070961 2.438364 4.210142 18 C 2.543158 2.839676 2.449211 2.230765 3.514125 19 H 3.441858 3.868249 3.375669 2.486180 4.345045 20 H 3.017067 3.097809 2.692013 2.685775 3.926759 21 C 1.526479 2.533401 2.929627 3.486399 2.214895 22 H 2.131197 3.120960 3.652066 4.304251 2.495323 23 H 2.156034 3.326253 3.707253 3.945857 2.588209 16 17 18 19 20 16 H 0.000000 17 H 2.463974 0.000000 18 C 3.898496 3.417302 0.000000 19 H 4.937690 4.258013 1.081411 0.000000 20 H 4.053184 3.574621 1.085661 1.747952 0.000000 21 C 3.486660 3.997280 1.556219 2.204015 2.156402 22 H 3.942269 4.711143 2.161030 2.718836 2.293015 23 H 4.240882 4.736990 2.200315 2.411053 3.008306 21 22 23 21 C 0.000000 22 H 1.085091 0.000000 23 H 1.081860 1.738455 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.441471 1.132162 -0.184576 2 6 0 0.386182 0.670605 -1.119246 3 6 0 0.335269 -0.702524 -1.047867 4 6 0 1.481528 -1.161691 -0.234032 5 8 0 2.004736 -0.018596 0.371139 6 1 0 0.080779 1.294333 -1.928948 7 1 0 -0.139610 -1.360009 -1.739311 8 8 0 1.835546 2.224862 0.076694 9 8 0 1.909337 -2.254861 -0.030822 10 6 0 -1.112148 -1.279685 0.565880 11 6 0 -1.407636 1.358671 0.008672 12 6 0 -0.933773 0.986402 1.245107 13 6 0 -0.766408 -0.367580 1.533136 14 1 0 -0.820145 -2.306734 0.681291 15 1 0 -1.432086 2.402050 -0.247084 16 1 0 -0.549927 1.733432 1.912458 17 1 0 -0.107706 -0.654784 2.327228 18 6 0 -2.381277 -0.981169 -0.203050 19 1 0 -2.594176 -1.723567 -0.959996 20 1 0 -3.177267 -1.027830 0.533755 21 6 0 -2.348997 0.460097 -0.789165 22 1 0 -3.348451 0.878334 -0.729239 23 1 0 -2.073634 0.461813 -1.835393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401147 0.8902522 0.6722317 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5645402650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.022426 0.000567 0.003172 Ang= 2.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.604060087 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0020 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 0.009503381 -0.001651272 -0.007483766 2 6 -0.007461264 -0.002702337 0.003808571 3 6 0.002748107 0.001689338 -0.001679459 4 6 -0.009517609 -0.000941756 0.005451294 5 8 0.000273376 0.002206535 -0.000190315 6 1 -0.002739230 -0.000551891 0.001474568 7 1 0.002954146 0.000561378 -0.001462614 8 8 -0.001518300 0.000352899 0.002054377 9 8 0.002523059 -0.000264361 0.000139352 10 6 -0.002950304 -0.003500612 0.005474877 11 6 0.000288931 -0.000834523 -0.001730273 12 6 -0.012024681 0.001474517 0.004708772 13 6 0.016578166 0.000575422 -0.006874885 14 1 0.000040591 0.000404530 -0.000715654 15 1 0.002545247 -0.000459920 -0.000546754 16 1 0.002791424 -0.000858897 -0.001674394 17 1 -0.002351840 -0.000387928 0.003329561 18 6 -0.000254222 0.005455810 -0.001788934 19 1 0.002323921 0.001661494 -0.001322997 20 1 -0.001595046 -0.000436597 -0.002830900 21 6 -0.001581745 -0.001756893 0.001201090 22 1 0.000432486 0.000355539 0.000992358 23 1 -0.001008593 -0.000390474 -0.000333873 ------------------------------------------------------------------- Cartesian Forces: Max 0.016578166 RMS 0.003892273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491229 RMS 0.001299325 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08060 0.00090 0.00594 0.01063 0.01352 Eigenvalues --- 0.01724 0.02004 0.02306 0.02512 0.02708 Eigenvalues --- 0.02754 0.02990 0.03559 0.04166 0.04499 Eigenvalues --- 0.04724 0.04966 0.05464 0.06054 0.06944 Eigenvalues --- 0.07026 0.07287 0.07630 0.08157 0.08331 Eigenvalues --- 0.08686 0.09018 0.09948 0.10779 0.11627 Eigenvalues --- 0.12283 0.13506 0.14178 0.14552 0.15490 Eigenvalues --- 0.15800 0.17695 0.19760 0.23564 0.24399 Eigenvalues --- 0.24981 0.25688 0.26758 0.28721 0.29337 Eigenvalues --- 0.29867 0.30338 0.35512 0.35519 0.35785 Eigenvalues --- 0.35795 0.35807 0.35811 0.36024 0.36043 Eigenvalues --- 0.36977 0.37123 0.37263 0.41631 0.58493 Eigenvalues --- 0.65323 1.10360 1.146251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52817 0.50201 0.29203 -0.18728 -0.16108 D49 D63 D29 D10 R12 1 0.14695 -0.14119 0.11849 -0.11733 -0.11664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00579 -0.00424 0.00011 -0.08060 2 R2 0.07137 0.02781 0.00350 0.00090 3 R3 -0.00019 0.00548 -0.00169 0.00594 4 R4 0.00909 -0.18728 -0.00018 0.01063 5 R5 0.00223 -0.00299 0.00272 0.01352 6 R6 -0.31200 0.52817 -0.00199 0.01724 7 R7 -0.00111 -0.00173 -0.00044 0.02004 8 R8 0.00237 -0.00263 -0.00016 0.02306 9 R9 -0.31918 0.50201 0.00117 0.02512 10 R10 0.06654 0.02438 -0.00018 0.02708 11 R11 -0.00030 0.00565 -0.00346 0.02754 12 R12 0.01795 -0.11664 -0.00359 0.02990 13 R13 0.00086 -0.00502 0.00088 0.03559 14 R14 0.00058 0.00695 -0.00095 0.04166 15 R15 0.01877 -0.11534 0.00276 0.04499 16 R16 0.00077 -0.00378 0.00703 0.04724 17 R17 0.01443 0.00076 0.00382 0.04966 18 R18 -0.26138 0.29203 -0.00236 0.05464 19 R19 -0.00026 0.00537 0.00102 0.06054 20 R20 0.00000 0.00528 -0.00270 0.06944 21 R21 0.00039 0.00259 -0.00194 0.07026 22 R22 -0.00060 0.00318 0.00261 0.07287 23 R23 -0.26792 0.01656 -0.00063 0.07630 24 R24 -0.00052 0.00333 -0.00008 0.08157 25 R25 0.00032 0.00225 0.00104 0.08331 26 A1 -0.06725 -0.01403 0.00297 0.08686 27 A2 0.00819 0.00871 -0.00003 0.09018 28 A3 0.06339 0.00654 -0.00129 0.09948 29 A4 0.02901 0.03319 -0.00122 0.10779 30 A5 -0.14087 -0.00974 -0.00048 0.11627 31 A6 0.06373 -0.04939 -0.00042 0.12283 32 A7 0.05943 0.02425 -0.00349 0.13506 33 A8 0.02803 0.00600 -0.00232 0.14178 34 A9 0.02380 -0.07014 -0.00086 0.14552 35 A10 0.03686 0.03228 0.00024 0.15490 36 A11 0.05422 0.02724 0.00117 0.15800 37 A12 0.02638 0.01083 -0.00404 0.17695 38 A13 -0.14325 -0.01322 -0.00377 0.19760 39 A14 0.06053 -0.04627 0.00256 0.23564 40 A15 0.01696 -0.07557 -0.00060 0.24399 41 A16 -0.07740 -0.01305 0.00194 0.24981 42 A17 0.00824 0.00579 0.00428 0.25688 43 A18 0.06437 0.00642 0.00273 0.26758 44 A19 0.04591 -0.03806 0.00097 0.28721 45 A20 0.00945 -0.04759 -0.00103 0.29337 46 A21 0.04437 -0.03371 -0.00115 0.29867 47 A22 0.01770 -0.06875 0.00009 0.30338 48 A23 0.04865 0.01129 -0.00032 0.35512 49 A24 -0.14678 0.03620 -0.00008 0.35519 50 A25 0.06177 0.02732 -0.00002 0.35785 51 A26 0.01415 -0.04932 -0.00085 0.35795 52 A27 0.02893 -0.02169 -0.00055 0.35807 53 A28 0.04114 -0.07754 -0.00044 0.35811 54 A29 0.05914 0.00587 -0.00006 0.36024 55 A30 -0.16149 0.02534 -0.00042 0.36043 56 A31 0.06598 0.02668 -0.00062 0.36977 57 A32 0.05782 0.00327 -0.00138 0.37123 58 A33 -0.00796 0.00897 0.00140 0.37263 59 A34 -0.05042 -0.01505 -0.00077 0.41631 60 A35 0.05822 0.00352 0.00170 0.58493 61 A36 -0.01238 0.00386 -0.00238 0.65323 62 A37 -0.04463 -0.01705 -0.00035 1.10360 63 A38 -0.01020 0.00191 0.00069 1.14625 64 A39 0.01418 -0.01161 0.000001000.00000 65 A40 0.04807 0.04295 0.000001000.00000 66 A41 -0.00214 -0.00858 0.000001000.00000 67 A42 -0.03924 -0.01424 0.000001000.00000 68 A43 -0.00897 -0.01297 0.000001000.00000 69 A44 0.06307 0.02462 0.000001000.00000 70 A45 -0.01069 -0.01361 0.000001000.00000 71 A46 0.00296 0.01409 0.000001000.00000 72 A47 -0.01022 -0.00659 0.000001000.00000 73 A48 -0.04900 -0.00993 0.000001000.00000 74 A49 0.00190 -0.01080 0.000001000.00000 75 D1 -0.13968 0.00163 0.000001000.00000 76 D2 -0.03850 -0.11507 0.000001000.00000 77 D3 -0.07635 -0.00198 0.000001000.00000 78 D4 -0.01691 0.03599 0.000001000.00000 79 D5 0.08427 -0.08072 0.000001000.00000 80 D6 0.04642 0.03237 0.000001000.00000 81 D7 0.21807 -0.00256 0.000001000.00000 82 D8 0.11003 -0.03327 0.000001000.00000 83 D9 0.01037 -0.00330 0.000001000.00000 84 D10 0.17908 -0.11733 0.000001000.00000 85 D11 0.10215 -0.03866 0.000001000.00000 86 D12 -0.15992 0.11566 0.000001000.00000 87 D13 0.00879 0.00163 0.000001000.00000 88 D14 -0.06814 0.08030 0.000001000.00000 89 D15 -0.08164 0.03728 0.000001000.00000 90 D16 0.08706 -0.07675 0.000001000.00000 91 D17 0.01013 0.00192 0.000001000.00000 92 D18 -0.16214 0.00790 0.000001000.00000 93 D19 -0.08943 -0.00540 0.000001000.00000 94 D20 -0.00637 -0.00081 0.000001000.00000 95 D21 -0.10180 0.02815 0.000001000.00000 96 D22 -0.02909 0.01485 0.000001000.00000 97 D23 0.05397 0.01945 0.000001000.00000 98 D24 -0.02718 0.03269 0.000001000.00000 99 D25 0.04553 0.01939 0.000001000.00000 100 D26 0.12859 0.02398 0.000001000.00000 101 D27 0.10854 0.00205 0.000001000.00000 102 D28 0.00133 -0.01682 0.000001000.00000 103 D29 0.00464 0.11849 0.000001000.00000 104 D30 -0.10257 0.09962 0.000001000.00000 105 D31 0.05368 0.00234 0.000001000.00000 106 D32 -0.05353 -0.01653 0.000001000.00000 107 D33 0.05619 -0.00295 0.000001000.00000 108 D34 -0.01121 0.00892 0.000001000.00000 109 D35 -0.08988 0.00523 0.000001000.00000 110 D36 0.12133 0.01612 0.000001000.00000 111 D37 0.05393 0.02799 0.000001000.00000 112 D38 -0.02473 0.02430 0.000001000.00000 113 D39 -0.01905 -0.00196 0.000001000.00000 114 D40 -0.08645 0.00992 0.000001000.00000 115 D41 -0.16512 0.00622 0.000001000.00000 116 D42 -0.20476 0.00793 0.000001000.00000 117 D43 -0.10695 0.02483 0.000001000.00000 118 D44 -0.06866 0.01830 0.000001000.00000 119 D45 -0.06403 0.05276 0.000001000.00000 120 D46 0.00711 -0.04843 0.000001000.00000 121 D47 0.01175 -0.01398 0.000001000.00000 122 D48 -0.05099 0.11250 0.000001000.00000 123 D49 -0.04635 0.14695 0.000001000.00000 124 D50 0.01609 -0.00651 0.000001000.00000 125 D51 0.01685 -0.02285 0.000001000.00000 126 D52 0.03801 -0.02345 0.000001000.00000 127 D53 -0.00160 -0.08840 0.000001000.00000 128 D54 -0.00084 -0.10474 0.000001000.00000 129 D55 0.02031 -0.10533 0.000001000.00000 130 D56 -0.06180 0.06551 0.000001000.00000 131 D57 -0.06105 0.04917 0.000001000.00000 132 D58 -0.03989 0.04858 0.000001000.00000 133 D59 0.05160 -0.02252 0.000001000.00000 134 D60 0.04294 -0.04241 0.000001000.00000 135 D61 -0.00623 0.03120 0.000001000.00000 136 D62 -0.01488 0.01130 0.000001000.00000 137 D63 0.08220 -0.14119 0.000001000.00000 138 D64 0.07355 -0.16108 0.000001000.00000 139 D65 -0.06804 0.00841 0.000001000.00000 140 D66 -0.04998 0.00638 0.000001000.00000 141 D67 -0.05223 -0.00667 0.000001000.00000 142 D68 -0.08822 0.11178 0.000001000.00000 143 D69 -0.07016 0.10975 0.000001000.00000 144 D70 -0.07241 0.09670 0.000001000.00000 145 D71 -0.00327 -0.05074 0.000001000.00000 146 D72 0.01479 -0.05277 0.000001000.00000 147 D73 0.01255 -0.06582 0.000001000.00000 148 D74 0.01302 0.01761 0.000001000.00000 149 D75 0.01467 -0.01243 0.000001000.00000 150 D76 0.01735 0.03521 0.000001000.00000 151 D77 0.01901 0.00517 0.000001000.00000 152 D78 0.01697 -0.00551 0.000001000.00000 153 D79 -0.00105 0.00066 0.000001000.00000 154 D80 0.03155 0.02378 0.000001000.00000 155 D81 0.02306 -0.03102 0.000001000.00000 156 D82 0.00504 -0.02486 0.000001000.00000 157 D83 0.03765 -0.00173 0.000001000.00000 158 D84 0.05458 -0.00379 0.000001000.00000 159 D85 0.03656 0.00238 0.000001000.00000 160 D86 0.06917 0.02550 0.000001000.00000 RFO step: Lambda0=1.459934549D-07 Lambda=-5.76116595D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06086102 RMS(Int)= 0.00167145 Iteration 2 RMS(Cart)= 0.00221800 RMS(Int)= 0.00046540 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00046539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80309 0.00126 0.00000 -0.00067 -0.00089 2.80221 R2 2.63908 -0.00211 0.00000 -0.00273 -0.00225 2.63683 R3 2.24992 0.00056 0.00000 0.00093 0.00093 2.25085 R4 2.60012 -0.00256 0.00000 -0.00688 -0.00794 2.59219 R5 2.01584 -0.00076 0.00000 -0.00231 -0.00231 2.01352 R6 4.21007 -0.00172 0.00000 0.00228 0.00214 4.21221 R7 2.79467 -0.00074 0.00000 0.00111 0.00096 2.79563 R8 2.01404 -0.00043 0.00000 -0.00076 -0.00076 2.01328 R9 4.23919 -0.00223 0.00000 -0.01036 -0.01052 4.22867 R10 2.63659 0.00015 0.00000 -0.00065 -0.00014 2.63645 R11 2.25134 0.00104 0.00000 0.00068 0.00068 2.25202 R12 2.59592 0.00064 0.00000 -0.00121 -0.00117 2.59475 R13 2.02951 -0.00035 0.00000 -0.00078 -0.00078 2.02873 R14 2.86033 0.00449 0.00000 0.01071 0.01072 2.87105 R15 2.59925 0.00060 0.00000 -0.00208 -0.00169 2.59756 R16 2.03060 -0.00034 0.00000 -0.00081 -0.00081 2.02979 R17 2.88463 -0.00083 0.00000 -0.00526 -0.00521 2.87942 R18 2.63496 0.00114 0.00000 0.00085 0.00129 2.63624 R19 2.02716 -0.00075 0.00000 -0.00106 -0.00106 2.02610 R20 2.02382 0.00120 0.00000 0.00194 0.00194 2.02576 R21 2.04357 -0.00026 0.00000 -0.00015 -0.00015 2.04342 R22 2.05160 -0.00050 0.00000 -0.00095 -0.00095 2.05065 R23 2.94083 -0.00382 0.00000 -0.01037 -0.01036 2.93047 R24 2.05052 -0.00016 0.00000 -0.00036 -0.00036 2.05016 R25 2.04442 -0.00005 0.00000 -0.00075 -0.00075 2.04367 A1 1.85592 0.00045 0.00000 0.00093 -0.00013 1.85579 A2 2.29071 -0.00008 0.00000 0.00047 0.00063 2.29134 A3 2.13581 -0.00026 0.00000 0.00009 0.00025 2.13605 A4 1.87986 -0.00051 0.00000 0.00422 0.00369 1.88355 A5 2.09443 -0.00016 0.00000 -0.00330 -0.00308 2.09134 A6 1.72917 0.00192 0.00000 -0.00706 -0.00641 1.72276 A7 2.22977 0.00007 0.00000 -0.00827 -0.00812 2.22165 A8 1.82571 0.00095 0.00000 0.02297 0.02175 1.84746 A9 1.54398 -0.00116 0.00000 0.00020 0.00083 1.54481 A10 1.88570 0.00097 0.00000 0.00449 0.00375 1.88944 A11 2.21240 -0.00062 0.00000 -0.00320 -0.00278 2.20962 A12 1.89437 -0.00024 0.00000 -0.00199 -0.00339 1.89098 A13 2.10696 0.00015 0.00000 0.00025 0.00060 2.10755 A14 1.59515 -0.00192 0.00000 -0.00265 -0.00150 1.59365 A15 1.59129 0.00078 0.00000 0.00088 0.00117 1.59246 A16 1.84936 0.00005 0.00000 0.00348 0.00249 1.85184 A17 2.28775 0.00201 0.00000 0.00402 0.00413 2.29188 A18 2.14495 -0.00193 0.00000 -0.00564 -0.00553 2.13942 A19 1.92971 -0.00033 0.00000 -0.00014 -0.00024 1.92947 A20 1.74498 -0.00018 0.00000 -0.02333 -0.02310 1.72188 A21 1.71926 -0.00016 0.00000 -0.00667 -0.00650 1.71276 A22 1.69594 -0.00188 0.00000 -0.01380 -0.01390 1.68204 A23 2.08388 -0.00013 0.00000 0.00017 -0.00011 2.08378 A24 2.02393 0.00086 0.00000 0.02691 0.02609 2.05001 A25 2.06141 0.00037 0.00000 -0.00524 -0.00523 2.05618 A26 1.66506 -0.00002 0.00000 0.01544 0.01537 1.68043 A27 1.76981 -0.00021 0.00000 -0.01796 -0.01758 1.75223 A28 1.62094 -0.00076 0.00000 -0.00621 -0.00666 1.61428 A29 2.07669 -0.00042 0.00000 0.00030 0.00035 2.07705 A30 2.12113 0.00102 0.00000 -0.00050 -0.00074 2.12039 A31 2.01878 -0.00019 0.00000 0.00321 0.00342 2.02221 A32 2.08272 0.00018 0.00000 -0.00285 -0.00320 2.07952 A33 2.08751 0.00022 0.00000 0.00139 0.00071 2.08821 A34 2.09990 -0.00080 0.00000 -0.00769 -0.00830 2.09160 A35 2.05906 -0.00122 0.00000 0.00699 0.00573 2.06478 A36 2.09305 0.00181 0.00000 0.01185 0.01084 2.10389 A37 2.07990 0.00034 0.00000 0.00728 0.00613 2.08604 A38 1.96629 -0.00009 0.00000 -0.01303 -0.01239 1.95390 A39 1.83538 0.00105 0.00000 0.01372 0.01402 1.84940 A40 1.93541 0.00074 0.00000 0.01673 0.01502 1.95043 A41 1.87674 0.00011 0.00000 -0.00352 -0.00372 1.87302 A42 1.95655 -0.00087 0.00000 -0.01367 -0.01314 1.94341 A43 1.88664 -0.00088 0.00000 0.00147 0.00165 1.88829 A44 1.94026 0.00007 0.00000 0.00990 0.00852 1.94878 A45 1.88837 0.00004 0.00000 -0.00341 -0.00306 1.88530 A46 1.92576 -0.00001 0.00000 -0.00124 -0.00079 1.92497 A47 1.89343 0.00043 0.00000 0.00639 0.00694 1.90036 A48 1.95085 -0.00054 0.00000 -0.01099 -0.01073 1.94013 A49 1.86214 0.00004 0.00000 -0.00075 -0.00095 1.86118 D1 0.03482 -0.00317 0.00000 -0.06516 -0.06506 -0.03025 D2 -2.72115 -0.00179 0.00000 -0.04638 -0.04632 -2.76747 D3 1.93034 -0.00153 0.00000 -0.04182 -0.04294 1.88740 D4 3.13470 -0.00007 0.00000 -0.02351 -0.02324 3.11147 D5 0.37874 0.00131 0.00000 -0.00473 -0.00449 0.37425 D6 -1.25296 0.00157 0.00000 -0.00017 -0.00111 -1.25407 D7 0.10178 0.00112 0.00000 0.02338 0.02304 0.12482 D8 -3.00269 -0.00164 0.00000 -0.01370 -0.01420 -3.01688 D9 -0.14875 0.00382 0.00000 0.07975 0.07977 -0.06898 D10 -2.87247 0.00246 0.00000 0.07541 0.07534 -2.79714 D11 1.55872 0.00195 0.00000 0.07776 0.07825 1.63697 D12 2.56819 0.00221 0.00000 0.06087 0.06100 2.62919 D13 -0.15553 0.00085 0.00000 0.05654 0.05656 -0.09897 D14 -2.00752 0.00034 0.00000 0.05888 0.05947 -1.94805 D15 -1.97665 0.00149 0.00000 0.07692 0.07676 -1.89990 D16 1.58281 0.00013 0.00000 0.07258 0.07232 1.65513 D17 -0.26919 -0.00037 0.00000 0.07493 0.07524 -0.19395 D18 -0.71529 -0.00016 0.00000 -0.07729 -0.07688 -0.79217 D19 1.39725 -0.00065 0.00000 -0.07663 -0.07625 1.32100 D20 -2.84552 -0.00108 0.00000 -0.07772 -0.07696 -2.92248 D21 1.22370 0.00021 0.00000 -0.06895 -0.06923 1.15447 D22 -2.94696 -0.00029 0.00000 -0.06828 -0.06860 -3.01556 D23 -0.90654 -0.00071 0.00000 -0.06938 -0.06931 -0.97585 D24 -2.81230 0.00008 0.00000 -0.07354 -0.07350 -2.88580 D25 -0.69976 -0.00041 0.00000 -0.07288 -0.07287 -0.77264 D26 1.34066 -0.00084 0.00000 -0.07397 -0.07359 1.26707 D27 0.20960 -0.00309 0.00000 -0.06581 -0.06605 0.14355 D28 -2.98312 -0.00020 0.00000 -0.02391 -0.02419 -3.00731 D29 2.96337 -0.00207 0.00000 -0.06287 -0.06295 2.90041 D30 -0.22936 0.00082 0.00000 -0.02096 -0.02109 -0.25044 D31 -1.71070 -0.00230 0.00000 -0.06341 -0.06246 -1.77315 D32 1.37976 0.00059 0.00000 -0.02151 -0.02059 1.35917 D33 -0.73847 -0.00090 0.00000 -0.07663 -0.07627 -0.81474 D34 -2.86819 -0.00066 0.00000 -0.06813 -0.06800 -2.93618 D35 1.32178 -0.00055 0.00000 -0.05777 -0.05787 1.26391 D36 1.17386 -0.00061 0.00000 -0.07310 -0.07332 1.10055 D37 -0.95585 -0.00037 0.00000 -0.06460 -0.06504 -1.02089 D38 -3.04907 -0.00025 0.00000 -0.05424 -0.05492 -3.10399 D39 -3.00148 -0.00050 0.00000 -0.07292 -0.07273 -3.07421 D40 1.15198 -0.00026 0.00000 -0.06441 -0.06445 1.08753 D41 -0.94123 -0.00015 0.00000 -0.05405 -0.05433 -0.99556 D42 -0.18981 0.00120 0.00000 0.02407 0.02436 -0.16544 D43 2.99769 -0.00153 0.00000 -0.01386 -0.01328 2.98441 D44 1.08998 0.00179 0.00000 0.04616 0.04565 1.13563 D45 -1.71078 -0.00126 0.00000 -0.03925 -0.03989 -1.75067 D46 2.93576 0.00144 0.00000 0.02342 0.02336 2.95912 D47 0.13500 -0.00161 0.00000 -0.06199 -0.06218 0.07282 D48 -0.70944 0.00379 0.00000 0.06675 0.06714 -0.64230 D49 2.77299 0.00074 0.00000 -0.01866 -0.01840 2.75459 D50 1.29655 -0.00140 0.00000 -0.08248 -0.08228 1.21427 D51 -2.94765 -0.00068 0.00000 -0.08510 -0.08476 -3.03241 D52 -0.91247 -0.00076 0.00000 -0.06738 -0.06695 -0.97942 D53 3.12574 -0.00238 0.00000 -0.10957 -0.10992 3.01582 D54 -1.11846 -0.00167 0.00000 -0.11220 -0.11240 -1.23086 D55 0.91672 -0.00174 0.00000 -0.09447 -0.09459 0.82213 D56 -0.51272 -0.00022 0.00000 -0.06535 -0.06549 -0.57821 D57 1.52626 0.00050 0.00000 -0.06798 -0.06797 1.45829 D58 -2.72174 0.00042 0.00000 -0.05026 -0.05016 -2.77190 D59 -1.17069 0.00218 0.00000 0.03729 0.03773 -1.13296 D60 1.79853 -0.00055 0.00000 -0.02336 -0.02309 1.77544 D61 -3.02466 0.00254 0.00000 0.04893 0.04897 -2.97569 D62 -0.05544 -0.00018 0.00000 -0.01172 -0.01186 -0.06729 D63 0.51745 0.00143 0.00000 0.03955 0.03938 0.55682 D64 -2.79651 -0.00129 0.00000 -0.02109 -0.02145 -2.81796 D65 1.46672 -0.00046 0.00000 -0.05234 -0.05284 1.41388 D66 -2.73908 0.00013 0.00000 -0.04081 -0.04119 -2.78027 D67 -0.70791 0.00019 0.00000 -0.04436 -0.04452 -0.75242 D68 -0.24591 -0.00009 0.00000 -0.06662 -0.06671 -0.31262 D69 1.83147 0.00050 0.00000 -0.05508 -0.05506 1.77641 D70 -2.42054 0.00056 0.00000 -0.05863 -0.05839 -2.47893 D71 -2.99944 -0.00111 0.00000 -0.07511 -0.07539 -3.07483 D72 -0.92206 -0.00052 0.00000 -0.06357 -0.06374 -0.98580 D73 1.10912 -0.00046 0.00000 -0.06712 -0.06707 1.04205 D74 -0.02251 -0.00247 0.00000 -0.03773 -0.03774 -0.06025 D75 2.78087 0.00086 0.00000 0.04795 0.04785 2.82872 D76 -2.99049 0.00017 0.00000 0.02244 0.02230 -2.96819 D77 -0.18710 0.00350 0.00000 0.10811 0.10789 -0.07922 D78 -0.42065 0.00064 0.00000 0.08856 0.08867 -0.33198 D79 -2.49500 0.00028 0.00000 0.08285 0.08289 -2.41211 D80 1.73975 0.00028 0.00000 0.08620 0.08603 1.82579 D81 -2.63505 0.00085 0.00000 0.10333 0.10362 -2.53143 D82 1.57379 0.00049 0.00000 0.09763 0.09783 1.67162 D83 -0.47464 0.00050 0.00000 0.10098 0.10097 -0.37367 D84 1.58271 0.00179 0.00000 0.11480 0.11481 1.69752 D85 -0.49163 0.00143 0.00000 0.10909 0.10902 -0.38261 D86 -2.54007 0.00144 0.00000 0.11244 0.11216 -2.42790 Item Value Threshold Converged? Maximum Force 0.004491 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.280343 0.001800 NO RMS Displacement 0.060826 0.001200 NO Predicted change in Energy=-3.989577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371259 1.095530 0.207662 2 6 0 0.314724 0.788216 -0.786411 3 6 0 0.239394 -0.575452 -0.914350 4 6 0 1.304432 -1.178459 -0.083295 5 8 0 1.854355 -0.133162 0.659253 6 1 0 0.037743 1.520678 -1.508972 7 1 0 -0.187605 -1.114515 -1.728058 8 8 0 1.795046 2.134011 0.608510 9 8 0 1.684153 -2.303859 0.014045 10 6 0 -1.343319 -1.327068 0.477574 11 6 0 -1.464253 1.386099 0.416187 12 6 0 -1.076813 0.762324 1.578184 13 6 0 -0.978014 -0.629007 1.602126 14 1 0 -1.118563 -2.374762 0.411593 15 1 0 -1.392181 2.455766 0.350245 16 1 0 -0.652390 1.341081 2.374706 17 1 0 -0.414622 -1.105241 2.379909 18 6 0 -2.528423 -0.804952 -0.316891 19 1 0 -2.661150 -1.342947 -1.245451 20 1 0 -3.404578 -0.994907 0.294527 21 6 0 -2.429302 0.723526 -0.559213 22 1 0 -3.409182 1.166204 -0.414713 23 1 0 -2.139341 0.939208 -1.578511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482864 0.000000 3 C 2.309157 1.371726 0.000000 4 C 2.293501 2.311213 1.479383 0.000000 5 O 1.395349 2.304201 2.297813 1.395148 0.000000 6 H 2.214914 1.065511 2.188149 3.304905 3.276655 7 H 3.325863 2.181609 1.065382 2.221600 3.291186 8 O 1.191100 2.438918 3.475678 3.419320 2.268516 9 O 3.419244 3.475196 2.436521 1.191716 2.270944 10 C 3.648392 2.970049 2.237713 2.710580 3.418119 11 C 2.857979 2.229006 2.918977 3.806843 3.657922 12 C 2.825316 2.743785 3.120059 3.492489 3.199699 13 C 3.230734 3.063463 2.795997 2.890000 3.026084 14 H 4.275947 3.673412 2.615279 2.747172 3.731533 15 H 3.083370 2.643149 3.667359 4.546127 4.163896 16 H 2.975152 3.351661 3.909765 4.027282 3.376379 17 H 3.570913 3.760679 3.400081 3.004643 3.008961 18 C 4.369726 3.292738 2.840852 3.858089 4.540143 19 H 4.931331 3.688957 3.018581 4.135638 5.047897 20 H 5.214029 4.263938 3.862106 4.727707 5.341536 21 C 3.894964 2.754176 2.989215 4.217204 4.535228 22 H 4.821303 3.761451 4.073709 5.274982 5.526896 23 H 3.941974 2.583149 2.897186 4.310425 4.701827 6 7 8 9 10 6 H 0.000000 7 H 2.653869 0.000000 8 O 2.819224 4.465800 0.000000 9 O 4.433658 2.820095 4.478881 0.000000 10 C 3.736757 2.499134 4.673922 3.214742 0.000000 11 C 2.445474 3.532802 3.349536 4.867234 2.716554 12 C 3.368659 3.904415 3.327065 4.412589 2.376537 13 C 3.915589 3.456963 4.038737 3.523388 1.373082 14 H 4.494448 2.651983 5.371864 2.831658 1.073560 15 H 2.525027 4.303168 3.213820 5.677226 3.785292 16 H 3.948607 4.804025 3.120597 4.931302 3.345969 17 H 4.714178 4.114246 4.302701 3.382137 2.128512 18 C 3.662625 2.750755 5.309073 4.483529 1.519293 19 H 3.943832 2.530517 5.948453 4.625077 2.169273 20 H 4.629293 3.801852 6.076578 5.261864 2.095859 21 C 2.761123 3.125668 4.604146 5.139474 2.541500 22 H 3.633778 4.159941 5.391440 6.177963 3.358626 23 H 2.254471 2.837150 4.657254 5.260497 3.161826 11 12 13 14 15 11 C 0.000000 12 C 1.374570 0.000000 13 C 2.388207 1.395040 0.000000 14 H 3.776718 3.347235 2.117730 0.000000 15 H 1.074119 2.115429 3.354783 4.838660 0.000000 16 H 2.120600 1.072167 2.141064 4.228311 2.426573 17 H 3.341362 2.137535 1.071987 2.445707 4.213778 18 C 2.543731 2.855667 2.473328 2.232196 3.516874 19 H 3.411934 3.862021 3.383985 2.487974 4.311236 20 H 3.073899 3.186555 2.780632 2.672746 3.994997 21 C 1.523722 2.529664 2.933764 3.501413 2.214360 22 H 2.126381 3.094302 3.633318 4.297459 2.513250 23 H 2.152737 3.335413 3.731546 3.998112 2.564819 16 17 18 19 20 16 H 0.000000 17 H 2.457855 0.000000 18 C 3.920415 3.439631 0.000000 19 H 4.934031 4.271608 1.081332 0.000000 20 H 4.166357 3.647031 1.085156 1.745094 0.000000 21 C 3.485208 4.005217 1.550739 2.189746 2.152452 22 H 3.925729 4.683670 2.161194 2.746910 2.274521 23 H 4.242694 4.777397 2.187502 2.364624 2.974878 21 22 23 21 C 0.000000 22 H 1.084900 0.000000 23 H 1.081464 1.737368 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.468122 1.126647 -0.201316 2 6 0 0.372213 0.684717 -1.097178 3 6 0 0.328685 -0.685972 -1.066360 4 6 0 1.450350 -1.166605 -0.230039 5 8 0 2.007302 -0.031556 0.359799 6 1 0 0.039120 1.323692 -1.882082 7 1 0 -0.123235 -1.323619 -1.790387 8 8 0 1.882255 2.213169 0.056914 9 8 0 1.865734 -2.264903 -0.026606 10 6 0 -1.160875 -1.308659 0.483102 11 6 0 -1.360429 1.376466 0.122617 12 6 0 -0.898128 0.898002 1.325444 13 6 0 -0.759449 -0.478998 1.500881 14 1 0 -0.910534 -2.351825 0.523909 15 1 0 -1.321636 2.432960 -0.067246 16 1 0 -0.450747 1.573056 2.028077 17 1 0 -0.144809 -0.850861 2.296550 18 6 0 -2.398322 -0.906846 -0.301450 19 1 0 -2.562223 -1.550038 -1.155101 20 1 0 -3.237176 -1.045109 0.372917 21 6 0 -2.354150 0.585831 -0.719489 22 1 0 -3.337559 1.020371 -0.574269 23 1 0 -2.121634 0.690190 -1.770493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404239 0.8908714 0.6716455 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5378704115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.019086 -0.001759 0.008882 Ang= -2.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608044922 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0019 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 0.002275748 -0.000791196 -0.001002458 2 6 -0.001224028 0.000150956 0.001116274 3 6 0.000625639 -0.000229795 -0.000304108 4 6 -0.001371328 0.000222932 0.000247945 5 8 -0.000833134 0.001259241 -0.000682705 6 1 -0.001908180 -0.000100944 0.000646903 7 1 0.001095388 -0.000285140 -0.000427927 8 8 -0.000132453 0.000222150 0.000234830 9 8 -0.000073372 -0.000489869 0.000775055 10 6 -0.001800998 -0.000342830 0.003103281 11 6 0.000564717 -0.000612432 -0.000995963 12 6 -0.003721231 0.000558143 0.000678265 13 6 0.003346022 -0.000812119 -0.002490235 14 1 -0.000355783 0.000028397 -0.000366376 15 1 0.001334912 -0.000069421 -0.000159810 16 1 0.001009454 -0.000115604 -0.000557148 17 1 -0.000580337 -0.000038421 0.000411506 18 6 0.000569135 0.000634524 0.000593149 19 1 0.001643654 0.000405801 -0.000464844 20 1 -0.000424782 -0.001266242 -0.000936905 21 6 0.000565624 0.001080499 0.000036126 22 1 0.000217427 -0.000044275 0.000956196 23 1 -0.000822094 0.000635642 -0.000411052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721231 RMS 0.001097788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418912 RMS 0.000436382 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 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08057 0.00198 0.00586 0.01075 0.01342 Eigenvalues --- 0.01654 0.01918 0.02307 0.02480 0.02687 Eigenvalues --- 0.02785 0.02974 0.03505 0.04143 0.04482 Eigenvalues --- 0.04753 0.04945 0.05379 0.06066 0.06994 Eigenvalues --- 0.07087 0.07346 0.07713 0.08231 0.08357 Eigenvalues --- 0.08779 0.09032 0.09901 0.10900 0.11710 Eigenvalues --- 0.12387 0.13396 0.14194 0.14710 0.15612 Eigenvalues --- 0.15664 0.17743 0.19978 0.23629 0.24430 Eigenvalues --- 0.25009 0.25745 0.26809 0.28726 0.29355 Eigenvalues --- 0.29875 0.30348 0.35512 0.35517 0.35785 Eigenvalues --- 0.35795 0.35807 0.35811 0.36025 0.36044 Eigenvalues --- 0.36994 0.37123 0.37289 0.41680 0.58497 Eigenvalues --- 0.65409 1.10360 1.146331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.52983 0.50134 0.29184 -0.18789 -0.16137 D49 D63 D29 D10 R12 1 0.14706 -0.14229 0.11841 -0.11723 -0.11642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00502 -0.00414 0.00017 -0.08057 2 R2 0.06984 0.02815 0.00288 0.00198 3 R3 -0.00029 0.00548 -0.00084 0.00586 4 R4 0.01339 -0.18789 -0.00015 0.01075 5 R5 0.00271 -0.00300 0.00089 0.01342 6 R6 -0.32331 0.52983 -0.00098 0.01654 7 R7 0.00054 -0.00180 -0.00037 0.01918 8 R8 0.00273 -0.00265 0.00002 0.02307 9 R9 -0.32625 0.50134 -0.00003 0.02480 10 R10 0.06655 0.02437 -0.00009 0.02687 11 R11 -0.00039 0.00562 -0.00094 0.02785 12 R12 0.02151 -0.11642 -0.00044 0.02974 13 R13 0.00103 -0.00500 0.00004 0.03505 14 R14 0.00226 0.00614 -0.00041 0.04143 15 R15 0.02107 -0.11517 0.00025 0.04482 16 R16 0.00094 -0.00380 0.00139 0.04753 17 R17 0.01302 0.00187 0.00098 0.04945 18 R18 -0.25865 0.29184 -0.00045 0.05379 19 R19 -0.00020 0.00538 0.00014 0.06066 20 R20 -0.00017 0.00529 -0.00070 0.06994 21 R21 0.00045 0.00259 -0.00005 0.07087 22 R22 -0.00059 0.00317 0.00026 0.07346 23 R23 -0.26286 0.01634 0.00027 0.07713 24 R24 -0.00055 0.00336 -0.00020 0.08231 25 R25 0.00043 0.00216 0.00083 0.08357 26 A1 -0.06838 -0.01420 0.00048 0.08779 27 A2 0.00633 0.00835 0.00028 0.09032 28 A3 0.06204 0.00585 -0.00056 0.09901 29 A4 0.02774 0.03350 0.00033 0.10900 30 A5 -0.13976 -0.00935 -0.00039 0.11710 31 A6 0.06396 -0.04819 0.00098 0.12387 32 A7 0.05561 0.02564 -0.00144 0.13396 33 A8 0.02542 0.00572 0.00081 0.14194 34 A9 0.02767 -0.07129 0.00052 0.14710 35 A10 0.03507 0.03240 0.00053 0.15612 36 A11 0.05214 0.02629 -0.00013 0.15664 37 A12 0.02779 0.01066 0.00000 0.17743 38 A13 -0.14110 -0.01294 -0.00125 0.19978 39 A14 0.06402 -0.04712 0.00017 0.23629 40 A15 0.01831 -0.07440 0.00025 0.24430 41 A16 -0.07422 -0.01324 0.00045 0.25009 42 A17 0.00886 0.00583 0.00045 0.25745 43 A18 0.06448 0.00725 -0.00131 0.26809 44 A19 0.04606 -0.03814 0.00047 0.28726 45 A20 0.01236 -0.04566 -0.00071 0.29355 46 A21 0.04702 -0.03317 0.00115 0.29875 47 A22 0.02046 -0.06935 0.00042 0.30348 48 A23 0.04990 0.00872 0.00004 0.35512 49 A24 -0.14953 0.03252 0.00030 0.35517 50 A25 0.06280 0.02597 0.00002 0.35785 51 A26 0.01334 -0.04969 -0.00001 0.35795 52 A27 0.03301 -0.02274 0.00009 0.35807 53 A28 0.04209 -0.07581 -0.00002 0.35811 54 A29 0.05736 0.00546 -0.00007 0.36025 55 A30 -0.16013 0.02599 0.00000 0.36044 56 A31 0.06646 0.02505 0.00047 0.36994 57 A32 0.05658 0.00299 -0.00008 0.37123 58 A33 -0.00810 0.00796 -0.00068 0.37289 59 A34 -0.04778 -0.01451 0.00038 0.41680 60 A35 0.05758 0.00328 0.00094 0.58497 61 A36 -0.01195 0.00613 -0.00073 0.65409 62 A37 -0.04563 -0.01682 -0.00020 1.10360 63 A38 -0.00804 0.00317 0.00044 1.14633 64 A39 0.01006 -0.01095 0.000001000.00000 65 A40 0.04847 0.03986 0.000001000.00000 66 A41 -0.00130 -0.00879 0.000001000.00000 67 A42 -0.03960 -0.01300 0.000001000.00000 68 A43 -0.00914 -0.01301 0.000001000.00000 69 A44 0.05989 0.02634 0.000001000.00000 70 A45 -0.00805 -0.01432 0.000001000.00000 71 A46 0.00143 0.01396 0.000001000.00000 72 A47 -0.01083 -0.00749 0.000001000.00000 73 A48 -0.04639 -0.01007 0.000001000.00000 74 A49 0.00200 -0.01072 0.000001000.00000 75 D1 -0.12916 0.00236 0.000001000.00000 76 D2 -0.02468 -0.11436 0.000001000.00000 77 D3 -0.06823 -0.00129 0.000001000.00000 78 D4 -0.01352 0.03556 0.000001000.00000 79 D5 0.09096 -0.08116 0.000001000.00000 80 D6 0.04741 0.03192 0.000001000.00000 81 D7 0.20974 -0.00504 0.000001000.00000 82 D8 0.10684 -0.03458 0.000001000.00000 83 D9 0.00613 -0.00318 0.000001000.00000 84 D10 0.17973 -0.11723 0.000001000.00000 85 D11 0.10161 -0.03960 0.000001000.00000 86 D12 -0.16800 0.11455 0.000001000.00000 87 D13 0.00559 0.00050 0.000001000.00000 88 D14 -0.07253 0.07813 0.000001000.00000 89 D15 -0.08631 0.03560 0.000001000.00000 90 D16 0.08729 -0.07845 0.000001000.00000 91 D17 0.00917 -0.00082 0.000001000.00000 92 D18 -0.15617 0.00717 0.000001000.00000 93 D19 -0.08463 -0.00650 0.000001000.00000 94 D20 -0.00215 -0.00127 0.000001000.00000 95 D21 -0.09591 0.02716 0.000001000.00000 96 D22 -0.02437 0.01349 0.000001000.00000 97 D23 0.05811 0.01872 0.000001000.00000 98 D24 -0.02275 0.03098 0.000001000.00000 99 D25 0.04879 0.01731 0.000001000.00000 100 D26 0.13127 0.02254 0.000001000.00000 101 D27 0.11260 0.00213 0.000001000.00000 102 D28 0.00178 -0.01782 0.000001000.00000 103 D29 0.00206 0.11841 0.000001000.00000 104 D30 -0.10876 0.09847 0.000001000.00000 105 D31 0.05507 0.00307 0.000001000.00000 106 D32 -0.05575 -0.01687 0.000001000.00000 107 D33 0.06092 -0.00421 0.000001000.00000 108 D34 -0.00696 0.00745 0.000001000.00000 109 D35 -0.08618 0.00331 0.000001000.00000 110 D36 0.12527 0.01478 0.000001000.00000 111 D37 0.05739 0.02644 0.000001000.00000 112 D38 -0.02183 0.02230 0.000001000.00000 113 D39 -0.01277 -0.00295 0.000001000.00000 114 D40 -0.08065 0.00871 0.000001000.00000 115 D41 -0.15986 0.00457 0.000001000.00000 116 D42 -0.20269 0.00655 0.000001000.00000 117 D43 -0.10363 0.02432 0.000001000.00000 118 D44 -0.07040 0.01465 0.000001000.00000 119 D45 -0.06393 0.04969 0.000001000.00000 120 D46 0.00818 -0.05044 0.000001000.00000 121 D47 0.01466 -0.01540 0.000001000.00000 122 D48 -0.06146 0.11202 0.000001000.00000 123 D49 -0.05498 0.14706 0.000001000.00000 124 D50 0.02021 -0.00721 0.000001000.00000 125 D51 0.02043 -0.02260 0.000001000.00000 126 D52 0.04126 -0.02359 0.000001000.00000 127 D53 0.01049 -0.09092 0.000001000.00000 128 D54 0.01072 -0.10631 0.000001000.00000 129 D55 0.03155 -0.10730 0.000001000.00000 130 D56 -0.06030 0.06426 0.000001000.00000 131 D57 -0.06008 0.04888 0.000001000.00000 132 D58 -0.03925 0.04788 0.000001000.00000 133 D59 0.05168 -0.02577 0.000001000.00000 134 D60 0.04867 -0.04486 0.000001000.00000 135 D61 -0.01061 0.02960 0.000001000.00000 136 D62 -0.01362 0.01051 0.000001000.00000 137 D63 0.08057 -0.14229 0.000001000.00000 138 D64 0.07756 -0.16137 0.000001000.00000 139 D65 -0.06730 0.00942 0.000001000.00000 140 D66 -0.04983 0.00682 0.000001000.00000 141 D67 -0.05126 -0.00661 0.000001000.00000 142 D68 -0.08699 0.11199 0.000001000.00000 143 D69 -0.06952 0.10939 0.000001000.00000 144 D70 -0.07095 0.09596 0.000001000.00000 145 D71 0.00138 -0.05065 0.000001000.00000 146 D72 0.01885 -0.05325 0.000001000.00000 147 D73 0.01742 -0.06668 0.000001000.00000 148 D74 0.01306 0.01765 0.000001000.00000 149 D75 0.01150 -0.01362 0.000001000.00000 150 D76 0.01065 0.03372 0.000001000.00000 151 D77 0.00910 0.00245 0.000001000.00000 152 D78 0.01797 -0.00465 0.000001000.00000 153 D79 -0.00182 0.00176 0.000001000.00000 154 D80 0.02942 0.02530 0.000001000.00000 155 D81 0.02193 -0.02958 0.000001000.00000 156 D82 0.00215 -0.02317 0.000001000.00000 157 D83 0.03338 0.00037 0.000001000.00000 158 D84 0.05196 -0.00339 0.000001000.00000 159 D85 0.03217 0.00302 0.000001000.00000 160 D86 0.06341 0.02656 0.000001000.00000 RFO step: Lambda0=3.662189065D-07 Lambda=-2.31420293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06350000 RMS(Int)= 0.00204050 Iteration 2 RMS(Cart)= 0.00257806 RMS(Int)= 0.00047018 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00047017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80221 0.00024 0.00000 -0.00251 -0.00267 2.79954 R2 2.63683 -0.00129 0.00000 -0.00528 -0.00507 2.63176 R3 2.25085 0.00023 0.00000 0.00064 0.00064 2.25150 R4 2.59219 0.00027 0.00000 0.00574 0.00511 2.59730 R5 2.01352 -0.00001 0.00000 -0.00048 -0.00048 2.01305 R6 4.21221 -0.00142 0.00000 -0.01897 -0.01898 4.19323 R7 2.79563 -0.00059 0.00000 -0.00112 -0.00115 2.79448 R8 2.01328 0.00003 0.00000 0.00057 0.00057 2.01385 R9 4.22867 -0.00021 0.00000 -0.00851 -0.00872 4.21995 R10 2.63645 0.00000 0.00000 -0.00116 -0.00087 2.63558 R11 2.25202 0.00050 0.00000 0.00051 0.00051 2.25253 R12 2.59475 -0.00122 0.00000 -0.01378 -0.01362 2.58113 R13 2.02873 -0.00008 0.00000 -0.00004 -0.00004 2.02869 R14 2.87105 -0.00042 0.00000 -0.00893 -0.00893 2.86211 R15 2.59756 -0.00031 0.00000 -0.00533 -0.00517 2.59239 R16 2.02979 0.00003 0.00000 0.00058 0.00058 2.03037 R17 2.87942 -0.00098 0.00000 -0.01014 -0.01017 2.86925 R18 2.63624 0.00085 0.00000 -0.00085 -0.00051 2.63574 R19 2.02610 -0.00008 0.00000 0.00010 0.00010 2.02620 R20 2.02576 0.00001 0.00000 -0.00084 -0.00084 2.02493 R21 2.04342 0.00000 0.00000 0.00051 0.00051 2.04393 R22 2.05065 0.00004 0.00000 0.00033 0.00033 2.05098 R23 2.93047 0.00081 0.00000 0.02542 0.02545 2.95592 R24 2.05016 -0.00009 0.00000 -0.00039 -0.00039 2.04977 R25 2.04367 0.00029 0.00000 0.00120 0.00120 2.04487 A1 1.85579 -0.00014 0.00000 -0.00364 -0.00413 1.85165 A2 2.29134 0.00001 0.00000 0.00185 0.00208 2.29342 A3 2.13605 0.00013 0.00000 0.00180 0.00202 2.13808 A4 1.88355 -0.00024 0.00000 0.00221 0.00230 1.88585 A5 2.09134 0.00008 0.00000 0.00536 0.00514 2.09648 A6 1.72276 0.00040 0.00000 -0.02293 -0.02238 1.70038 A7 2.22165 0.00015 0.00000 0.00147 0.00139 2.22304 A8 1.84746 0.00031 0.00000 0.01613 0.01501 1.86247 A9 1.54481 -0.00057 0.00000 -0.01430 -0.01374 1.53106 A10 1.88944 0.00015 0.00000 -0.00107 -0.00121 1.88823 A11 2.20962 0.00012 0.00000 0.00878 0.00877 2.21840 A12 1.89098 -0.00018 0.00000 -0.00325 -0.00448 1.88649 A13 2.10755 -0.00009 0.00000 -0.00460 -0.00443 2.10313 A14 1.59365 -0.00048 0.00000 0.01369 0.01453 1.60819 A15 1.59246 0.00015 0.00000 -0.01623 -0.01585 1.57661 A16 1.85184 -0.00030 0.00000 -0.00163 -0.00194 1.84990 A17 2.29188 0.00052 0.00000 0.00348 0.00360 2.29548 A18 2.13942 -0.00023 0.00000 -0.00195 -0.00184 2.13758 A19 1.92947 0.00059 0.00000 0.00568 0.00571 1.93517 A20 1.72188 0.00014 0.00000 -0.00183 -0.00157 1.72030 A21 1.71276 -0.00002 0.00000 -0.00422 -0.00403 1.70873 A22 1.68204 -0.00084 0.00000 -0.01953 -0.02010 1.66194 A23 2.08378 0.00012 0.00000 0.00108 0.00111 2.08489 A24 2.05001 0.00025 0.00000 0.02112 0.02048 2.07049 A25 2.05618 -0.00005 0.00000 -0.01071 -0.01040 2.04578 A26 1.68043 0.00021 0.00000 0.02064 0.02074 1.70116 A27 1.75223 -0.00023 0.00000 -0.02186 -0.02159 1.73064 A28 1.61428 -0.00032 0.00000 0.00822 0.00791 1.62219 A29 2.07705 -0.00003 0.00000 -0.00142 -0.00116 2.07588 A30 2.12039 0.00004 0.00000 -0.00918 -0.01005 2.11034 A31 2.02221 0.00012 0.00000 0.00748 0.00808 2.03029 A32 2.07952 0.00028 0.00000 0.00166 0.00102 2.08053 A33 2.08821 -0.00019 0.00000 -0.00191 -0.00179 2.08642 A34 2.09160 -0.00024 0.00000 -0.00658 -0.00656 2.08504 A35 2.06478 -0.00018 0.00000 0.00530 0.00483 2.06961 A36 2.10389 0.00022 0.00000 -0.00525 -0.00507 2.09881 A37 2.08604 0.00008 0.00000 -0.00006 0.00020 2.08624 A38 1.95390 -0.00034 0.00000 -0.01685 -0.01591 1.93800 A39 1.84940 -0.00029 0.00000 -0.00300 -0.00266 1.84674 A40 1.95043 0.00042 0.00000 0.01147 0.00894 1.95937 A41 1.87302 0.00008 0.00000 -0.00321 -0.00364 1.86937 A42 1.94341 -0.00016 0.00000 -0.00437 -0.00366 1.93975 A43 1.88829 0.00030 0.00000 0.01678 0.01750 1.90579 A44 1.94878 -0.00030 0.00000 0.00546 0.00303 1.95181 A45 1.88530 0.00005 0.00000 -0.00839 -0.00756 1.87775 A46 1.92497 -0.00009 0.00000 0.00190 0.00251 1.92747 A47 1.90036 0.00017 0.00000 -0.00238 -0.00171 1.89865 A48 1.94013 0.00027 0.00000 0.00521 0.00594 1.94607 A49 1.86118 -0.00008 0.00000 -0.00269 -0.00306 1.85812 D1 -0.03025 -0.00081 0.00000 -0.03691 -0.03675 -0.06700 D2 -2.76747 -0.00080 0.00000 -0.05697 -0.05697 -2.82444 D3 1.88740 -0.00037 0.00000 -0.02790 -0.02874 1.85866 D4 3.11147 -0.00009 0.00000 -0.02805 -0.02777 3.08370 D5 0.37425 -0.00008 0.00000 -0.04810 -0.04799 0.32626 D6 -1.25407 0.00034 0.00000 -0.01904 -0.01975 -1.27383 D7 0.12482 0.00033 0.00000 0.02004 0.01978 0.14459 D8 -3.01688 -0.00030 0.00000 0.01215 0.01179 -3.00509 D9 -0.06898 0.00095 0.00000 0.03911 0.03917 -0.02980 D10 -2.79714 0.00052 0.00000 0.03273 0.03257 -2.76457 D11 1.63697 0.00040 0.00000 0.05280 0.05328 1.69025 D12 2.62919 0.00091 0.00000 0.06230 0.06244 2.69163 D13 -0.09897 0.00048 0.00000 0.05592 0.05584 -0.04313 D14 -1.94805 0.00036 0.00000 0.07599 0.07655 -1.87150 D15 -1.89990 0.00047 0.00000 0.05728 0.05719 -1.84271 D16 1.65513 0.00003 0.00000 0.05089 0.05059 1.70572 D17 -0.19395 -0.00008 0.00000 0.07097 0.07129 -0.12265 D18 -0.79217 -0.00036 0.00000 -0.06989 -0.06964 -0.86181 D19 1.32100 -0.00039 0.00000 -0.07082 -0.07046 1.25054 D20 -2.92248 -0.00038 0.00000 -0.06436 -0.06350 -2.98599 D21 1.15447 -0.00039 0.00000 -0.07144 -0.07143 1.08304 D22 -3.01556 -0.00041 0.00000 -0.07236 -0.07225 -3.08780 D23 -0.97585 -0.00040 0.00000 -0.06591 -0.06529 -1.04114 D24 -2.88580 -0.00037 0.00000 -0.07167 -0.07187 -2.95767 D25 -0.77264 -0.00040 0.00000 -0.07260 -0.07268 -0.84532 D26 1.26707 -0.00038 0.00000 -0.06614 -0.06573 1.20134 D27 0.14355 -0.00081 0.00000 -0.02770 -0.02784 0.11570 D28 -3.00731 -0.00064 0.00000 -0.04080 -0.04106 -3.04837 D29 2.90041 -0.00036 0.00000 -0.01806 -0.01811 2.88230 D30 -0.25044 -0.00018 0.00000 -0.03116 -0.03133 -0.28177 D31 -1.77315 -0.00047 0.00000 -0.02900 -0.02814 -1.80129 D32 1.35917 -0.00029 0.00000 -0.04210 -0.04136 1.31782 D33 -0.81474 -0.00011 0.00000 -0.06035 -0.06025 -0.87499 D34 -2.93618 -0.00027 0.00000 -0.05987 -0.05994 -2.99612 D35 1.26391 -0.00002 0.00000 -0.04352 -0.04410 1.21981 D36 1.10055 -0.00015 0.00000 -0.05701 -0.05697 1.04358 D37 -1.02089 -0.00030 0.00000 -0.05654 -0.05666 -1.07755 D38 -3.10399 -0.00006 0.00000 -0.04018 -0.04082 3.13838 D39 -3.07421 -0.00025 0.00000 -0.06172 -0.06159 -3.13580 D40 1.08753 -0.00041 0.00000 -0.06125 -0.06128 1.02625 D41 -0.99556 -0.00016 0.00000 -0.04489 -0.04544 -1.04100 D42 -0.16544 0.00022 0.00000 0.00295 0.00325 -0.16220 D43 2.98441 0.00007 0.00000 0.01459 0.01494 2.99935 D44 1.13563 0.00004 0.00000 0.00251 0.00209 1.13772 D45 -1.75067 -0.00046 0.00000 0.00256 0.00224 -1.74843 D46 2.95912 0.00014 0.00000 -0.00331 -0.00334 2.95578 D47 0.07282 -0.00036 0.00000 -0.00325 -0.00319 0.06963 D48 -0.64230 0.00087 0.00000 0.02055 0.02102 -0.62128 D49 2.75459 0.00037 0.00000 0.02061 0.02117 2.77576 D50 1.21427 -0.00057 0.00000 -0.09667 -0.09648 1.11779 D51 -3.03241 -0.00083 0.00000 -0.11112 -0.11051 3.14027 D52 -0.97942 -0.00041 0.00000 -0.08667 -0.08618 -1.06560 D53 3.01582 -0.00082 0.00000 -0.10471 -0.10512 2.91071 D54 -1.23086 -0.00108 0.00000 -0.11916 -0.11914 -1.35000 D55 0.82213 -0.00066 0.00000 -0.09471 -0.09482 0.72732 D56 -0.57821 -0.00006 0.00000 -0.07825 -0.07845 -0.65666 D57 1.45829 -0.00032 0.00000 -0.09270 -0.09247 1.36581 D58 -2.77190 0.00009 0.00000 -0.06826 -0.06815 -2.84005 D59 -1.13296 0.00047 0.00000 0.01266 0.01320 -1.11976 D60 1.77544 -0.00030 0.00000 -0.02109 -0.02062 1.75482 D61 -2.97569 0.00063 0.00000 0.02621 0.02633 -2.94936 D62 -0.06729 -0.00015 0.00000 -0.00754 -0.00749 -0.07478 D63 0.55682 0.00023 0.00000 0.03373 0.03356 0.59039 D64 -2.81796 -0.00054 0.00000 -0.00002 -0.00025 -2.81822 D65 1.41388 -0.00009 0.00000 -0.07283 -0.07310 1.34078 D66 -2.78027 -0.00004 0.00000 -0.07788 -0.07824 -2.85851 D67 -0.75242 -0.00016 0.00000 -0.08486 -0.08485 -0.83728 D68 -0.31262 -0.00014 0.00000 -0.10107 -0.10095 -0.41357 D69 1.77641 -0.00009 0.00000 -0.10611 -0.10609 1.67032 D70 -2.47893 -0.00021 0.00000 -0.11310 -0.11270 -2.59163 D71 -3.07483 -0.00050 0.00000 -0.09203 -0.09207 3.11628 D72 -0.98580 -0.00044 0.00000 -0.09708 -0.09721 -1.08301 D73 1.04205 -0.00056 0.00000 -0.10406 -0.10382 0.93822 D74 -0.06025 -0.00052 0.00000 0.00655 0.00679 -0.05346 D75 2.82872 0.00000 0.00000 0.00571 0.00585 2.83457 D76 -2.96819 0.00025 0.00000 0.03973 0.03993 -2.92825 D77 -0.07922 0.00077 0.00000 0.03888 0.03899 -0.04023 D78 -0.33198 0.00044 0.00000 0.12397 0.12419 -0.20778 D79 -2.41211 0.00045 0.00000 0.13255 0.13280 -2.27930 D80 1.82579 0.00030 0.00000 0.13425 0.13412 1.95991 D81 -2.53143 0.00069 0.00000 0.14084 0.14122 -2.39021 D82 1.67162 0.00071 0.00000 0.14942 0.14983 1.82145 D83 -0.37367 0.00055 0.00000 0.15112 0.15115 -0.22252 D84 1.69752 0.00051 0.00000 0.13697 0.13701 1.83453 D85 -0.38261 0.00052 0.00000 0.14555 0.14562 -0.23699 D86 -2.42790 0.00037 0.00000 0.14725 0.14694 -2.28096 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.256425 0.001800 NO RMS Displacement 0.063377 0.001200 NO Predicted change in Energy=-1.692798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362582 1.124824 0.147385 2 6 0 0.294321 0.759224 -0.811705 3 6 0 0.246660 -0.611925 -0.893790 4 6 0 1.307598 -1.163565 -0.023803 5 8 0 1.846537 -0.075335 0.662096 6 1 0 -0.031521 1.462431 -1.542528 7 1 0 -0.158324 -1.194692 -1.688809 8 8 0 1.787973 2.184761 0.486657 9 8 0 1.685885 -2.280530 0.149739 10 6 0 -1.365382 -1.332713 0.473146 11 6 0 -1.433792 1.384437 0.431892 12 6 0 -1.064486 0.741905 1.586314 13 6 0 -0.997810 -0.651221 1.598343 14 1 0 -1.160098 -2.384037 0.402007 15 1 0 -1.313258 2.450207 0.368715 16 1 0 -0.600168 1.298973 2.376085 17 1 0 -0.452191 -1.147203 2.375845 18 6 0 -2.506833 -0.791771 -0.362544 19 1 0 -2.546570 -1.278983 -1.327378 20 1 0 -3.414803 -1.059912 0.168151 21 6 0 -2.442304 0.763342 -0.518108 22 1 0 -3.415628 1.178847 -0.280303 23 1 0 -2.227018 1.051248 -1.538746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481451 0.000000 3 C 2.312060 1.374430 0.000000 4 C 2.295441 2.311847 1.478775 0.000000 5 O 1.392667 2.297380 2.295281 1.394688 0.000000 6 H 2.216599 1.065259 2.191164 3.315965 3.279055 7 H 3.326397 2.189061 1.065685 2.218590 3.286211 8 O 1.191440 2.439036 3.478898 3.420909 2.267652 9 O 3.420667 3.478639 2.438148 1.191985 2.269626 10 C 3.686108 2.963386 2.233099 2.724040 3.454436 11 C 2.822774 2.218964 2.926912 3.770304 3.597845 12 C 2.847420 2.756293 3.114944 3.442393 3.161663 13 C 3.291058 3.076896 2.785853 2.865093 3.049347 14 H 4.329070 3.669948 2.607382 2.785747 3.799685 15 H 2.994286 2.614790 3.661136 4.481329 4.055705 16 H 2.974864 3.354616 3.880816 3.932318 3.288289 17 H 3.663541 3.788432 3.386064 2.975808 3.061043 18 C 4.348072 3.233233 2.810034 3.847449 4.529349 19 H 4.820236 3.534242 2.904324 4.070287 4.970529 20 H 5.253276 4.245819 3.838584 4.727437 5.375414 21 C 3.879524 2.752333 3.043522 4.244888 4.526635 22 H 4.797617 3.771233 4.122571 5.278405 5.491036 23 H 3.966570 2.640268 3.049786 4.437788 4.765160 6 7 8 9 10 6 H 0.000000 7 H 2.664166 0.000000 8 O 2.819558 4.465582 0.000000 9 O 4.452304 2.821419 4.479147 0.000000 10 C 3.695262 2.479938 4.724029 3.211414 0.000000 11 C 2.422970 3.574367 3.320134 4.821201 2.718324 12 C 3.372807 3.911262 3.380473 4.331674 2.373546 13 C 3.907213 3.435908 4.127860 3.457647 1.365873 14 H 4.455359 2.605687 5.438033 2.859015 1.073538 15 H 2.504277 4.341955 3.114804 5.605594 3.784720 16 H 3.963030 4.789254 3.171399 4.795362 3.336540 17 H 4.726606 4.075540 4.437268 3.288061 2.118630 18 C 3.549783 2.727054 5.293982 4.478584 1.514565 19 H 3.726541 2.416911 5.837508 4.593326 2.154061 20 H 4.553596 3.751150 6.139888 5.244737 2.089873 21 C 2.711095 3.228158 4.574410 5.172342 2.556519 22 H 3.622956 4.269381 5.355143 6.178808 3.328533 23 H 2.233672 3.057166 4.637592 5.409486 3.236263 11 12 13 14 15 11 C 0.000000 12 C 1.371833 0.000000 13 C 2.386335 1.394772 0.000000 14 H 3.778518 3.344135 2.111921 0.000000 15 H 1.074423 2.112518 3.351171 4.836785 0.000000 16 H 2.117102 1.072220 2.136881 4.216049 2.421441 17 H 3.339415 2.137052 1.071544 2.434528 4.208487 18 C 2.553121 2.868898 2.478302 2.221159 3.531258 19 H 3.380400 3.843196 3.369359 2.476736 4.278393 20 H 3.157342 3.283553 2.838015 2.625203 4.096054 21 C 1.518340 2.515439 2.926929 3.520889 2.215111 22 H 2.115931 3.033653 3.567114 4.271664 2.541169 23 H 2.150264 3.348608 3.775007 4.087300 2.535833 16 17 18 19 20 16 H 0.000000 17 H 2.450647 0.000000 18 C 3.937851 3.441897 0.000000 19 H 4.914262 4.256483 1.081600 0.000000 20 H 4.285030 3.695754 1.085332 1.743109 0.000000 21 C 3.472279 3.998211 1.564206 2.199290 2.177375 22 H 3.872680 4.609511 2.171638 2.809369 2.283234 23 H 4.246635 4.827755 2.204193 2.361517 2.963331 21 22 23 21 C 0.000000 22 H 1.084692 0.000000 23 H 1.082100 1.735729 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.476271 1.127225 -0.206403 2 6 0 0.363481 0.695231 -1.083772 3 6 0 0.326852 -0.678705 -1.079943 4 6 0 1.437879 -1.167712 -0.235391 5 8 0 1.999787 -0.035354 0.353830 6 1 0 -0.007914 1.349846 -1.837644 7 1 0 -0.112618 -1.312171 -1.815654 8 8 0 1.906993 2.209256 0.045029 9 8 0 1.837121 -2.268948 -0.014681 10 6 0 -1.203430 -1.327332 0.411450 11 6 0 -1.304127 1.381588 0.209208 12 6 0 -0.867868 0.813771 1.379332 13 6 0 -0.785160 -0.575442 1.472261 14 1 0 -0.990460 -2.379379 0.393433 15 1 0 -1.198924 2.442424 0.075251 16 1 0 -0.369136 1.421736 2.108235 17 1 0 -0.194169 -1.018630 2.248483 18 6 0 -2.392943 -0.847545 -0.394013 19 1 0 -2.477626 -1.393124 -1.324083 20 1 0 -3.268898 -1.089927 0.199200 21 6 0 -2.353937 0.695612 -0.646766 22 1 0 -3.318066 1.117156 -0.383490 23 1 0 -2.195502 0.922286 -1.692929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381977 0.8949817 0.6726438 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0117515028 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.016473 -0.000350 0.006251 Ang= -2.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609501274 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0019 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 0.000143417 -0.000948247 -0.000194534 2 6 -0.001817474 -0.002152437 -0.000230809 3 6 0.000377299 0.002142603 -0.000322111 4 6 -0.000989262 0.000548547 0.001409868 5 8 0.001585296 0.000031809 0.000555818 6 1 0.000151091 -0.000746961 -0.000469229 7 1 0.000458412 0.000717368 -0.000267044 8 8 -0.000226333 0.000255048 -0.000059384 9 8 0.000097201 0.000052372 -0.000393033 10 6 -0.000932592 -0.002583682 -0.002661770 11 6 0.000069719 0.000334241 -0.000683352 12 6 0.001288143 0.000834332 0.001586598 13 6 0.002802116 0.001510149 0.002956911 14 1 -0.000084205 -0.000138195 -0.000108060 15 1 0.000217416 -0.000188480 -0.000168198 16 1 -0.000012797 0.000014433 0.000196935 17 1 -0.000383937 0.000102067 0.000962488 18 6 -0.000027984 0.002168841 -0.001750402 19 1 0.000300126 0.000731339 -0.000351603 20 1 -0.000955702 0.001326430 -0.001312696 21 6 -0.001413813 -0.002724770 0.000568575 22 1 -0.000167356 -0.000426550 0.000792745 23 1 -0.000478778 -0.000860259 -0.000057714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956911 RMS 0.001119413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851361 RMS 0.000721209 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 22 23 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 --- -0.08102 0.00164 0.00587 0.01076 0.01328 Eigenvalues --- 0.01659 0.01900 0.02275 0.02495 0.02677 Eigenvalues --- 0.02770 0.02969 0.03466 0.04128 0.04505 Eigenvalues --- 0.04747 0.04935 0.05310 0.06095 0.07016 Eigenvalues --- 0.07115 0.07391 0.07804 0.08290 0.08373 Eigenvalues --- 0.08804 0.09035 0.09830 0.10978 0.11765 Eigenvalues --- 0.12468 0.13263 0.14078 0.14644 0.15569 Eigenvalues --- 0.15633 0.17808 0.20113 0.23640 0.24444 Eigenvalues --- 0.25004 0.25857 0.26867 0.28737 0.29359 Eigenvalues --- 0.29898 0.30341 0.35511 0.35517 0.35785 Eigenvalues --- 0.35795 0.35807 0.35811 0.36024 0.36044 Eigenvalues --- 0.36986 0.37123 0.37274 0.41725 0.58503 Eigenvalues --- 0.65413 1.10360 1.146331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53094 0.50253 0.29178 -0.18774 -0.15974 D49 D63 D10 R12 D29 1 0.14758 -0.14100 -0.11798 -0.11646 0.11641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00437 -0.00391 -0.00009 -0.08102 2 R2 0.06908 0.02807 0.00171 0.00164 3 R3 -0.00038 0.00547 -0.00022 0.00587 4 R4 0.01557 -0.18774 -0.00045 0.01076 5 R5 0.00304 -0.00294 0.00049 0.01328 6 R6 -0.33276 0.53094 -0.00046 0.01659 7 R7 0.00226 -0.00209 -0.00001 0.01900 8 R8 0.00296 -0.00258 -0.00018 0.02275 9 R9 -0.33254 0.50253 0.00071 0.02495 10 R10 0.06706 0.02443 -0.00009 0.02677 11 R11 -0.00048 0.00565 -0.00083 0.02770 12 R12 0.02576 -0.11646 -0.00030 0.02969 13 R13 0.00115 -0.00501 0.00047 0.03466 14 R14 0.00559 0.00515 -0.00010 0.04128 15 R15 0.02408 -0.11506 0.00026 0.04505 16 R16 0.00098 -0.00375 0.00028 0.04747 17 R17 0.01212 0.00256 0.00037 0.04935 18 R18 -0.25580 0.29178 0.00005 0.05310 19 R19 -0.00023 0.00540 0.00028 0.06095 20 R20 -0.00010 0.00523 0.00008 0.07016 21 R21 0.00045 0.00260 -0.00108 0.07115 22 R22 -0.00069 0.00319 0.00075 0.07391 23 R23 -0.26172 0.01655 -0.00098 0.07804 24 R24 -0.00057 0.00337 0.00038 0.08290 25 R25 0.00036 0.00219 0.00117 0.08373 26 A1 -0.06881 -0.01383 0.00107 0.08804 27 A2 0.00619 0.00799 0.00017 0.09035 28 A3 0.06175 0.00559 -0.00022 0.09830 29 A4 0.02782 0.03312 -0.00156 0.10978 30 A5 -0.13711 -0.01067 -0.00004 0.11765 31 A6 0.06545 -0.04671 -0.00209 0.12468 32 A7 0.05313 0.02471 -0.00004 0.13263 33 A8 0.02323 0.00550 -0.00034 0.14078 34 A9 0.03190 -0.07234 -0.00026 0.14644 35 A10 0.03308 0.03309 0.00025 0.15569 36 A11 0.05014 0.02482 0.00012 0.15633 37 A12 0.02851 0.01073 -0.00360 0.17808 38 A13 -0.13816 -0.01328 0.00088 0.20113 39 A14 0.06636 -0.04951 0.00153 0.23640 40 A15 0.02168 -0.07213 0.00069 0.24444 41 A16 -0.07221 -0.01365 0.00011 0.25004 42 A17 0.00702 0.00601 0.00128 0.25857 43 A18 0.06309 0.00723 0.00329 0.26867 44 A19 0.04498 -0.03794 -0.00114 0.28737 45 A20 0.01260 -0.04349 0.00090 0.29359 46 A21 0.04902 -0.03224 0.00518 0.29898 47 A22 0.02635 -0.07066 -0.00115 0.30341 48 A23 0.05031 0.00711 -0.00019 0.35511 49 A24 -0.15272 0.03039 -0.00038 0.35517 50 A25 0.06441 0.02505 -0.00021 0.35785 51 A26 0.01397 -0.05066 -0.00036 0.35795 52 A27 0.03710 -0.02258 -0.00038 0.35807 53 A28 0.04194 -0.07509 0.00000 0.35811 54 A29 0.05531 0.00538 0.00017 0.36024 55 A30 -0.15889 0.02828 -0.00013 0.36044 56 A31 0.06589 0.02413 -0.00116 0.36986 57 A32 0.05447 0.00280 -0.00021 0.37123 58 A33 -0.00760 0.00722 0.00195 0.37274 59 A34 -0.04497 -0.01398 0.00024 0.41725 60 A35 0.05579 0.00334 0.00008 0.58503 61 A36 -0.01055 0.00621 -0.00033 0.65413 62 A37 -0.04443 -0.01660 -0.00014 1.10360 63 A38 -0.00515 0.00396 -0.00011 1.14633 64 A39 0.00713 -0.01131 0.000001000.00000 65 A40 0.04835 0.03697 0.000001000.00000 66 A41 -0.00007 -0.00861 0.000001000.00000 67 A42 -0.03989 -0.01244 0.000001000.00000 68 A43 -0.01029 -0.01101 0.000001000.00000 69 A44 0.05614 0.02846 0.000001000.00000 70 A45 -0.00401 -0.01486 0.000001000.00000 71 A46 -0.00064 0.01310 0.000001000.00000 72 A47 -0.01032 -0.00861 0.000001000.00000 73 A48 -0.04486 -0.01009 0.000001000.00000 74 A49 0.00214 -0.01068 0.000001000.00000 75 D1 -0.12101 0.00411 0.000001000.00000 76 D2 -0.00750 -0.11299 0.000001000.00000 77 D3 -0.06270 0.00018 0.000001000.00000 78 D4 -0.00944 0.03659 0.000001000.00000 79 D5 0.10407 -0.08051 0.000001000.00000 80 D6 0.04886 0.03266 0.000001000.00000 81 D7 0.20261 -0.00855 0.000001000.00000 82 D8 0.10311 -0.03741 0.000001000.00000 83 D9 0.00311 -0.00349 0.000001000.00000 84 D10 0.18206 -0.11798 0.000001000.00000 85 D11 0.10080 -0.04223 0.000001000.00000 86 D12 -0.17601 0.11474 0.000001000.00000 87 D13 0.00294 0.00025 0.000001000.00000 88 D14 -0.07832 0.07599 0.000001000.00000 89 D15 -0.09067 0.03375 0.000001000.00000 90 D16 0.08828 -0.08074 0.000001000.00000 91 D17 0.00702 -0.00500 0.000001000.00000 92 D18 -0.14917 0.00761 0.000001000.00000 93 D19 -0.07845 -0.00595 0.000001000.00000 94 D20 0.00288 -0.00007 0.000001000.00000 95 D21 -0.08879 0.02719 0.000001000.00000 96 D22 -0.01808 0.01363 0.000001000.00000 97 D23 0.06325 0.01951 0.000001000.00000 98 D24 -0.01684 0.02899 0.000001000.00000 99 D25 0.05387 0.01542 0.000001000.00000 100 D26 0.13520 0.02131 0.000001000.00000 101 D27 0.11297 0.00135 0.000001000.00000 102 D28 0.00413 -0.02001 0.000001000.00000 103 D29 -0.00354 0.11641 0.000001000.00000 104 D30 -0.11238 0.09505 0.000001000.00000 105 D31 0.05332 0.00266 0.000001000.00000 106 D32 -0.05552 -0.01870 0.000001000.00000 107 D33 0.06609 -0.00427 0.000001000.00000 108 D34 -0.00244 0.00786 0.000001000.00000 109 D35 -0.08273 0.00261 0.000001000.00000 110 D36 0.12974 0.01476 0.000001000.00000 111 D37 0.06121 0.02689 0.000001000.00000 112 D38 -0.01908 0.02164 0.000001000.00000 113 D39 -0.00565 -0.00335 0.000001000.00000 114 D40 -0.07417 0.00879 0.000001000.00000 115 D41 -0.15446 0.00354 0.000001000.00000 116 D42 -0.19929 0.00799 0.000001000.00000 117 D43 -0.10202 0.02693 0.000001000.00000 118 D44 -0.07001 0.01400 0.000001000.00000 119 D45 -0.06719 0.04744 0.000001000.00000 120 D46 0.01095 -0.04912 0.000001000.00000 121 D47 0.01378 -0.01568 0.000001000.00000 122 D48 -0.06886 0.11414 0.000001000.00000 123 D49 -0.06603 0.14758 0.000001000.00000 124 D50 0.02709 -0.00700 0.000001000.00000 125 D51 0.02845 -0.02158 0.000001000.00000 126 D52 0.04707 -0.02165 0.000001000.00000 127 D53 0.02385 -0.09185 0.000001000.00000 128 D54 0.02521 -0.10644 0.000001000.00000 129 D55 0.04383 -0.10650 0.000001000.00000 130 D56 -0.05608 0.06326 0.000001000.00000 131 D57 -0.05472 0.04868 0.000001000.00000 132 D58 -0.03610 0.04862 0.000001000.00000 133 D59 0.05462 -0.02653 0.000001000.00000 134 D60 0.05569 -0.04527 0.000001000.00000 135 D61 -0.01312 0.02926 0.000001000.00000 136 D62 -0.01206 0.01052 0.000001000.00000 137 D63 0.07867 -0.14100 0.000001000.00000 138 D64 0.07974 -0.15974 0.000001000.00000 139 D65 -0.06367 0.01184 0.000001000.00000 140 D66 -0.04581 0.00857 0.000001000.00000 141 D67 -0.04587 -0.00563 0.000001000.00000 142 D68 -0.08009 0.11330 0.000001000.00000 143 D69 -0.06223 0.11002 0.000001000.00000 144 D70 -0.06229 0.09583 0.000001000.00000 145 D71 0.01000 -0.04860 0.000001000.00000 146 D72 0.02786 -0.05187 0.000001000.00000 147 D73 0.02780 -0.06607 0.000001000.00000 148 D74 0.00980 0.01540 0.000001000.00000 149 D75 0.01192 -0.01441 0.000001000.00000 150 D76 0.00297 0.03084 0.000001000.00000 151 D77 0.00509 0.00104 0.000001000.00000 152 D78 0.01366 -0.00503 0.000001000.00000 153 D79 -0.00883 0.00160 0.000001000.00000 154 D80 0.02111 0.02586 0.000001000.00000 155 D81 0.01451 -0.02874 0.000001000.00000 156 D82 -0.00797 -0.02211 0.000001000.00000 157 D83 0.02196 0.00216 0.000001000.00000 158 D84 0.04490 -0.00386 0.000001000.00000 159 D85 0.02242 0.00277 0.000001000.00000 160 D86 0.05235 0.02704 0.000001000.00000 RFO step: Lambda0=9.717108625D-08 Lambda=-1.43983492D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05166576 RMS(Int)= 0.00145530 Iteration 2 RMS(Cart)= 0.00187653 RMS(Int)= 0.00040854 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00040853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79954 0.00038 0.00000 0.00062 0.00054 2.80008 R2 2.63176 0.00024 0.00000 -0.00081 -0.00062 2.63114 R3 2.25150 0.00013 0.00000 0.00078 0.00078 2.25227 R4 2.59730 -0.00304 0.00000 -0.01556 -0.01593 2.58136 R5 2.01305 -0.00022 0.00000 -0.00107 -0.00107 2.01198 R6 4.19323 0.00003 0.00000 -0.00606 -0.00614 4.18710 R7 2.79448 0.00054 0.00000 0.00255 0.00248 2.79696 R8 2.01385 -0.00037 0.00000 -0.00153 -0.00153 2.01232 R9 4.21995 -0.00003 0.00000 0.00002 0.00001 4.21995 R10 2.63558 0.00033 0.00000 0.00089 0.00108 2.63666 R11 2.25253 -0.00008 0.00000 0.00027 0.00027 2.25280 R12 2.58113 0.00485 0.00000 0.02424 0.02411 2.60524 R13 2.02869 0.00013 0.00000 0.00068 0.00068 2.02938 R14 2.86211 0.00233 0.00000 0.01033 0.01036 2.87247 R15 2.59239 0.00139 0.00000 0.00586 0.00608 2.59847 R16 2.03037 -0.00015 0.00000 -0.00049 -0.00049 2.02988 R17 2.86925 0.00126 0.00000 0.00246 0.00249 2.87173 R18 2.63574 0.00012 0.00000 0.00841 0.00849 2.64423 R19 2.02620 0.00015 0.00000 0.00082 0.00082 2.02702 R20 2.02493 0.00046 0.00000 0.00178 0.00178 2.02671 R21 2.04393 -0.00003 0.00000 0.00022 0.00022 2.04415 R22 2.05098 -0.00017 0.00000 -0.00062 -0.00062 2.05036 R23 2.95592 -0.00374 0.00000 -0.02380 -0.02375 2.93217 R24 2.04977 0.00016 0.00000 0.00094 0.00094 2.05071 R25 2.04487 -0.00027 0.00000 -0.00076 -0.00076 2.04411 A1 1.85165 0.00057 0.00000 0.00302 0.00275 1.85440 A2 2.29342 -0.00062 0.00000 -0.00499 -0.00487 2.28855 A3 2.13808 0.00005 0.00000 0.00188 0.00199 2.14007 A4 1.88585 0.00020 0.00000 0.00119 0.00136 1.88721 A5 2.09648 0.00030 0.00000 0.00557 0.00569 2.10218 A6 1.70038 -0.00043 0.00000 -0.02356 -0.02313 1.67724 A7 2.22304 -0.00067 0.00000 -0.00989 -0.01016 2.21288 A8 1.86247 0.00058 0.00000 0.01520 0.01434 1.87681 A9 1.53106 0.00024 0.00000 0.01317 0.01364 1.54470 A10 1.88823 0.00021 0.00000 0.00181 0.00178 1.89001 A11 2.21840 -0.00063 0.00000 -0.00698 -0.00701 2.21139 A12 1.88649 0.00018 0.00000 -0.00326 -0.00417 1.88232 A13 2.10313 0.00039 0.00000 0.00268 0.00275 2.10588 A14 1.60819 -0.00010 0.00000 0.01662 0.01717 1.62536 A15 1.57661 0.00006 0.00000 -0.00436 -0.00415 1.57246 A16 1.84990 0.00048 0.00000 0.00269 0.00241 1.85231 A17 2.29548 -0.00044 0.00000 -0.00287 -0.00275 2.29273 A18 2.13758 -0.00004 0.00000 0.00039 0.00050 2.13808 A19 1.93517 -0.00143 0.00000 -0.00517 -0.00514 1.93003 A20 1.72030 -0.00032 0.00000 -0.00999 -0.00967 1.71063 A21 1.70873 0.00024 0.00000 -0.00188 -0.00177 1.70696 A22 1.66194 -0.00026 0.00000 -0.02148 -0.02171 1.64022 A23 2.08489 -0.00020 0.00000 0.00049 0.00052 2.08541 A24 2.07049 0.00026 0.00000 0.01965 0.01869 2.08918 A25 2.04578 0.00008 0.00000 -0.00596 -0.00567 2.04011 A26 1.70116 0.00016 0.00000 0.00131 0.00149 1.70265 A27 1.73064 0.00017 0.00000 -0.01413 -0.01381 1.71683 A28 1.62219 -0.00045 0.00000 0.00801 0.00732 1.62951 A29 2.07588 -0.00050 0.00000 -0.00003 -0.00010 2.07578 A30 2.11034 0.00066 0.00000 -0.00098 -0.00140 2.10894 A31 2.03029 -0.00010 0.00000 0.00281 0.00335 2.03364 A32 2.08053 -0.00067 0.00000 -0.00619 -0.00655 2.07399 A33 2.08642 0.00050 0.00000 0.00680 0.00692 2.09334 A34 2.08504 0.00022 0.00000 0.00127 0.00150 2.08654 A35 2.06961 -0.00080 0.00000 0.00008 -0.00063 2.06898 A36 2.09881 0.00089 0.00000 0.00345 0.00384 2.10265 A37 2.08624 -0.00004 0.00000 -0.00249 -0.00217 2.08407 A38 1.93800 0.00049 0.00000 0.00021 0.00095 1.93895 A39 1.84674 0.00120 0.00000 0.01954 0.02023 1.86696 A40 1.95937 -0.00029 0.00000 0.00754 0.00533 1.96469 A41 1.86937 -0.00001 0.00000 -0.00561 -0.00610 1.86327 A42 1.93975 -0.00025 0.00000 -0.00581 -0.00523 1.93451 A43 1.90579 -0.00109 0.00000 -0.01574 -0.01517 1.89062 A44 1.95181 0.00114 0.00000 0.01507 0.01292 1.96473 A45 1.87775 -0.00008 0.00000 -0.00472 -0.00412 1.87363 A46 1.92747 -0.00004 0.00000 0.00327 0.00405 1.93152 A47 1.89865 -0.00029 0.00000 -0.00258 -0.00177 1.89688 A48 1.94607 -0.00114 0.00000 -0.01482 -0.01439 1.93168 A49 1.85812 0.00041 0.00000 0.00341 0.00304 1.86116 D1 -0.06700 -0.00024 0.00000 -0.00886 -0.00875 -0.07575 D2 -2.82444 0.00033 0.00000 0.00099 0.00108 -2.82336 D3 1.85866 0.00026 0.00000 -0.00142 -0.00200 1.85666 D4 3.08370 -0.00030 0.00000 0.00185 0.00201 3.08570 D5 0.32626 0.00027 0.00000 0.01170 0.01184 0.33810 D6 -1.27383 0.00020 0.00000 0.00930 0.00875 -1.26507 D7 0.14459 -0.00008 0.00000 -0.00973 -0.00990 0.13469 D8 -3.00509 -0.00003 0.00000 -0.01930 -0.01957 -3.02467 D9 -0.02980 0.00032 0.00000 0.02222 0.02220 -0.00761 D10 -2.76457 0.00026 0.00000 0.02774 0.02757 -2.73699 D11 1.69025 0.00036 0.00000 0.04026 0.04049 1.73074 D12 2.69163 -0.00001 0.00000 0.01615 0.01635 2.70798 D13 -0.04313 -0.00007 0.00000 0.02167 0.02173 -0.02141 D14 -1.87150 0.00003 0.00000 0.03420 0.03464 -1.83686 D15 -1.84271 0.00049 0.00000 0.04196 0.04179 -1.80092 D16 1.70572 0.00043 0.00000 0.04747 0.04716 1.75288 D17 -0.12265 0.00053 0.00000 0.06000 0.06008 -0.06257 D18 -0.86181 0.00057 0.00000 -0.03838 -0.03831 -0.90012 D19 1.25054 0.00013 0.00000 -0.04160 -0.04143 1.20911 D20 -2.98599 -0.00004 0.00000 -0.03906 -0.03849 -3.02448 D21 1.08304 0.00077 0.00000 -0.04199 -0.04202 1.04102 D22 -3.08780 0.00034 0.00000 -0.04521 -0.04514 -3.13294 D23 -1.04114 0.00016 0.00000 -0.04266 -0.04220 -1.08334 D24 -2.95767 0.00025 0.00000 -0.04498 -0.04494 -3.00261 D25 -0.84532 -0.00019 0.00000 -0.04820 -0.04806 -0.89338 D26 1.20134 -0.00036 0.00000 -0.04566 -0.04512 1.15622 D27 0.11570 -0.00026 0.00000 -0.02752 -0.02767 0.08803 D28 -3.04837 0.00028 0.00000 -0.01665 -0.01686 -3.06524 D29 2.88230 -0.00048 0.00000 -0.03526 -0.03534 2.84696 D30 -0.28177 0.00006 0.00000 -0.02439 -0.02453 -0.30631 D31 -1.80129 -0.00045 0.00000 -0.03037 -0.02982 -1.83112 D32 1.31782 0.00009 0.00000 -0.01949 -0.01901 1.29880 D33 -0.87499 -0.00072 0.00000 -0.05467 -0.05461 -0.92960 D34 -2.99612 -0.00050 0.00000 -0.05214 -0.05227 -3.04839 D35 1.21981 -0.00058 0.00000 -0.04124 -0.04185 1.17796 D36 1.04358 -0.00050 0.00000 -0.04726 -0.04719 0.99639 D37 -1.07755 -0.00028 0.00000 -0.04473 -0.04485 -1.12240 D38 3.13838 -0.00036 0.00000 -0.03383 -0.03443 3.10395 D39 -3.13580 -0.00011 0.00000 -0.04430 -0.04412 3.10326 D40 1.02625 0.00011 0.00000 -0.04178 -0.04178 0.98447 D41 -1.04100 0.00004 0.00000 -0.03087 -0.03136 -1.07237 D42 -0.16220 0.00029 0.00000 0.02302 0.02312 -0.13908 D43 2.99935 -0.00019 0.00000 0.01342 0.01356 3.01291 D44 1.13772 -0.00007 0.00000 -0.00713 -0.00744 1.13028 D45 -1.74843 -0.00028 0.00000 -0.01131 -0.01171 -1.76014 D46 2.95578 -0.00004 0.00000 -0.01541 -0.01537 2.94041 D47 0.06963 -0.00025 0.00000 -0.01959 -0.01964 0.04999 D48 -0.62128 0.00035 0.00000 0.01874 0.01912 -0.60216 D49 2.77576 0.00014 0.00000 0.01456 0.01485 2.79060 D50 1.11779 -0.00023 0.00000 -0.08025 -0.08014 1.03764 D51 3.14027 0.00067 0.00000 -0.07574 -0.07533 3.06494 D52 -1.06560 -0.00006 0.00000 -0.07846 -0.07801 -1.14361 D53 2.91071 -0.00070 0.00000 -0.10005 -0.10038 2.81032 D54 -1.35000 0.00020 0.00000 -0.09554 -0.09557 -1.44557 D55 0.72732 -0.00053 0.00000 -0.09825 -0.09825 0.62907 D56 -0.65666 -0.00039 0.00000 -0.06524 -0.06544 -0.72210 D57 1.36581 0.00052 0.00000 -0.06073 -0.06062 1.30519 D58 -2.84005 -0.00022 0.00000 -0.06344 -0.06330 -2.90336 D59 -1.11976 0.00006 0.00000 -0.01221 -0.01196 -1.13172 D60 1.75482 0.00029 0.00000 -0.00412 -0.00381 1.75101 D61 -2.94936 -0.00009 0.00000 0.00363 0.00340 -2.94596 D62 -0.07478 0.00013 0.00000 0.01173 0.01155 -0.06323 D63 0.59039 -0.00022 0.00000 -0.00211 -0.00266 0.58772 D64 -2.81822 0.00000 0.00000 0.00599 0.00548 -2.81273 D65 1.34078 -0.00052 0.00000 -0.07454 -0.07502 1.26577 D66 -2.85851 -0.00026 0.00000 -0.07183 -0.07221 -2.93072 D67 -0.83728 0.00017 0.00000 -0.06871 -0.06878 -0.90606 D68 -0.41357 -0.00054 0.00000 -0.08088 -0.08106 -0.49463 D69 1.67032 -0.00028 0.00000 -0.07817 -0.07826 1.59207 D70 -2.59163 0.00015 0.00000 -0.07505 -0.07483 -2.66645 D71 3.11628 -0.00057 0.00000 -0.08589 -0.08627 3.03001 D72 -1.08301 -0.00031 0.00000 -0.08318 -0.08347 -1.16648 D73 0.93822 0.00011 0.00000 -0.08006 -0.08004 0.85818 D74 -0.05346 0.00026 0.00000 0.03204 0.03185 -0.02161 D75 2.83457 0.00060 0.00000 0.03708 0.03697 2.87154 D76 -2.92825 -0.00001 0.00000 0.02310 0.02288 -2.90537 D77 -0.04023 0.00033 0.00000 0.02813 0.02800 -0.01222 D78 -0.20778 0.00043 0.00000 0.11770 0.11779 -0.09000 D79 -2.27930 0.00003 0.00000 0.11605 0.11616 -2.16314 D80 1.95991 0.00037 0.00000 0.12212 0.12184 2.08174 D81 -2.39021 0.00020 0.00000 0.11618 0.11653 -2.27368 D82 1.82145 -0.00020 0.00000 0.11453 0.11491 1.93636 D83 -0.22252 0.00014 0.00000 0.12060 0.12058 -0.10194 D84 1.83453 0.00104 0.00000 0.13634 0.13623 1.97076 D85 -0.23699 0.00064 0.00000 0.13470 0.13460 -0.10238 D86 -2.28096 0.00098 0.00000 0.14077 0.14028 -2.14068 Item Value Threshold Converged? Maximum Force 0.004851 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.252914 0.001800 NO RMS Displacement 0.051629 0.001200 NO Predicted change in Energy=-9.468222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349104 1.139248 0.106689 2 6 0 0.277008 0.726305 -0.829065 3 6 0 0.253792 -0.638787 -0.873107 4 6 0 1.314959 -1.150532 0.022826 5 8 0 1.856698 -0.033475 0.659576 6 1 0 -0.068320 1.394523 -1.582595 7 1 0 -0.130166 -1.243709 -1.660891 8 8 0 1.752771 2.219175 0.408880 9 8 0 1.696696 -2.259010 0.238994 10 6 0 -1.387399 -1.339115 0.469569 11 6 0 -1.412995 1.381883 0.445104 12 6 0 -1.032015 0.735454 1.597385 13 6 0 -1.005073 -0.663506 1.608869 14 1 0 -1.199188 -2.393549 0.392084 15 1 0 -1.262649 2.442851 0.370452 16 1 0 -0.539899 1.280478 2.379276 17 1 0 -0.482425 -1.173736 2.394193 18 6 0 -2.491085 -0.771461 -0.408033 19 1 0 -2.459639 -1.201559 -1.400072 20 1 0 -3.434520 -1.073937 0.034315 21 6 0 -2.459284 0.778314 -0.477034 22 1 0 -3.425604 1.160127 -0.163860 23 1 0 -2.309399 1.112329 -1.494895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481739 0.000000 3 C 2.306755 1.365999 0.000000 4 C 2.291570 2.307721 1.480086 0.000000 5 O 1.392341 2.299726 2.298875 1.395259 0.000000 6 H 2.219896 1.064694 2.177494 3.311819 3.282103 7 H 3.315278 2.176850 1.064874 2.220804 3.285858 8 O 1.191850 2.437016 3.472517 3.419889 2.268938 9 O 3.418550 3.473956 2.438004 1.192130 2.270572 10 C 3.709773 2.953415 2.233103 2.745521 3.502137 11 C 2.793311 2.215716 2.932399 3.746088 3.569332 12 C 2.838125 2.757043 3.105667 3.397715 3.132954 13 C 3.323946 3.085260 2.783084 2.852241 3.080232 14 H 4.365306 3.661126 2.605964 2.828848 3.870393 15 H 2.930906 2.599215 3.652742 4.435912 3.993258 16 H 2.958535 3.356769 3.858953 3.860462 3.229166 17 H 3.733238 3.817891 3.391672 2.975654 3.127393 18 C 4.320047 3.175359 2.787157 3.849066 4.537359 19 H 4.717652 3.395871 2.820836 4.034208 4.923143 20 H 5.271289 4.214467 3.823142 4.750111 5.428674 21 C 3.869732 2.759334 3.086394 4.267929 4.536362 22 H 4.782413 3.786824 4.156571 5.277020 5.477723 23 H 3.993800 2.698489 3.165908 4.534312 4.828144 6 7 8 9 10 6 H 0.000000 7 H 2.640118 0.000000 8 O 2.821772 4.452074 0.000000 9 O 4.447670 2.824504 4.481757 0.000000 10 C 3.663894 2.475601 4.746133 3.226611 0.000000 11 C 2.433078 3.602026 3.274820 4.792573 2.721227 12 C 3.387528 3.917496 3.371796 4.272927 2.387907 13 C 3.911321 3.434156 4.165997 3.423703 1.378631 14 H 4.419016 2.584501 5.476456 2.903047 1.073899 15 H 2.517896 4.358852 3.023950 5.557203 3.785320 16 H 3.991467 4.781459 3.165430 4.702248 3.350747 17 H 4.752082 4.070957 4.522103 3.251349 2.133192 18 C 3.455556 2.714150 5.255622 4.490987 1.520046 19 H 3.534312 2.344408 5.719976 4.591282 2.159671 20 H 4.476493 3.717701 6.155719 5.270263 2.109613 21 C 2.705307 3.303768 4.538979 5.197134 2.555093 22 H 3.652274 4.345048 5.316501 6.171771 3.286597 23 H 2.260477 3.213647 4.620681 5.515532 3.273954 11 12 13 14 15 11 C 0.000000 12 C 1.375052 0.000000 13 C 2.388382 1.399267 0.000000 14 H 3.781852 3.357284 2.123981 0.000000 15 H 1.074165 2.115127 3.354024 4.836865 0.000000 16 H 2.124524 1.072653 2.142193 4.228720 2.430813 17 H 3.346057 2.140551 1.072487 2.451558 4.217106 18 C 2.554801 2.901961 2.507545 2.222691 3.528015 19 H 3.342799 3.843810 3.385113 2.494274 4.224838 20 H 3.207236 3.389559 2.924019 2.620321 4.147024 21 C 1.519656 2.518362 2.923110 3.521920 2.218299 22 H 2.114381 3.001932 3.511009 4.230203 2.570845 23 H 2.154017 3.366888 3.806338 4.133333 2.519025 16 17 18 19 20 16 H 0.000000 17 H 2.454932 0.000000 18 C 3.973245 3.471169 0.000000 19 H 4.912167 4.278621 1.081718 0.000000 20 H 4.406920 3.780721 1.085004 1.739007 0.000000 21 C 3.477746 3.995300 1.551636 2.184467 2.154855 22 H 3.848288 4.544542 2.159625 2.835290 2.242855 23 H 4.262464 4.867128 2.182417 2.320698 2.895538 21 22 23 21 C 0.000000 22 H 1.085188 0.000000 23 H 1.081698 1.737772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.464802 1.134123 -0.221012 2 6 0 0.345641 0.685207 -1.082119 3 6 0 0.330198 -0.680705 -1.081358 4 6 0 1.443133 -1.157327 -0.229970 5 8 0 2.010959 -0.017305 0.339829 6 1 0 -0.045854 1.326865 -1.836162 7 1 0 -0.092274 -1.312829 -1.826940 8 8 0 1.876523 2.225487 0.023769 9 8 0 1.844505 -2.256092 -0.000205 10 6 0 -1.228861 -1.346776 0.372063 11 6 0 -1.276052 1.371836 0.262519 12 6 0 -0.827043 0.764988 1.411820 13 6 0 -0.789080 -0.632703 1.466283 14 1 0 -1.037375 -2.402072 0.317816 15 1 0 -1.137983 2.430689 0.145915 16 1 0 -0.296461 1.337671 2.147416 17 1 0 -0.219959 -1.114427 2.237174 18 6 0 -2.383650 -0.813926 -0.460446 19 1 0 -2.403981 -1.275533 -1.438516 20 1 0 -3.298862 -1.107365 0.043055 21 6 0 -2.367270 0.732982 -0.580370 22 1 0 -3.317585 1.119182 -0.226272 23 1 0 -2.276472 1.034921 -1.615097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368065 0.8968623 0.6740094 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0319425829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007951 -0.001881 -0.000424 Ang= -0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609981826 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0020 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 -0.000863899 0.001761850 0.000626500 2 6 0.000108717 0.004646240 -0.000239808 3 6 -0.000050824 -0.005099456 0.000493147 4 6 0.000539119 -0.001070321 -0.000266440 5 8 -0.000527483 -0.000386960 -0.000291761 6 1 0.000368368 0.000432643 -0.000252237 7 1 0.000088537 -0.000581265 0.000099912 8 8 0.000675067 -0.000286570 -0.000292986 9 8 -0.000011311 0.000583447 -0.000046343 10 6 0.002175597 0.003976521 0.003560361 11 6 0.002140392 -0.001168229 0.000962421 12 6 -0.001632476 -0.003115187 -0.002387606 13 6 -0.002633117 0.000513242 -0.005813024 14 1 -0.000465038 0.000043947 0.000886876 15 1 -0.000422952 0.000021343 0.000108662 16 1 -0.000412692 -0.000087185 -0.000297425 17 1 -0.000418349 -0.000416589 -0.000605750 18 6 -0.000454251 -0.002815014 0.001894769 19 1 0.000896742 -0.000696413 0.000482590 20 1 0.000472484 -0.001409431 0.000390377 21 6 -0.000210417 0.003347579 0.000251983 22 1 0.000527825 0.000466097 0.000397111 23 1 0.000109960 0.001339709 0.000338671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005813024 RMS 0.001644945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007072170 RMS 0.000980193 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 20 21 22 23 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 --- -0.08196 -0.00842 0.00218 0.01112 0.01342 Eigenvalues --- 0.01568 0.01860 0.02087 0.02290 0.02678 Eigenvalues --- 0.02864 0.02974 0.03411 0.04059 0.04446 Eigenvalues --- 0.04737 0.04918 0.05264 0.05960 0.06972 Eigenvalues --- 0.07223 0.07403 0.07694 0.07871 0.08365 Eigenvalues --- 0.08892 0.09091 0.09831 0.11172 0.11806 Eigenvalues --- 0.12648 0.12883 0.14000 0.14607 0.15583 Eigenvalues --- 0.15605 0.18524 0.20208 0.24005 0.24068 Eigenvalues --- 0.25005 0.25920 0.27145 0.28808 0.29382 Eigenvalues --- 0.30297 0.32403 0.35513 0.35526 0.35784 Eigenvalues --- 0.35801 0.35811 0.35818 0.36024 0.36044 Eigenvalues --- 0.37058 0.37123 0.37727 0.43240 0.58503 Eigenvalues --- 0.65369 1.10362 1.146391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53149 0.47036 0.28069 -0.18943 -0.17466 D49 D63 D68 D29 D2 1 0.16234 -0.13845 0.12591 0.12450 -0.12447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00396 -0.00631 -0.00184 -0.08196 2 R2 0.06820 0.02814 0.00161 -0.00842 3 R3 -0.00048 0.00467 0.00035 0.00218 4 R4 0.01870 -0.18943 -0.00048 0.01112 5 R5 0.00326 -0.00305 0.00018 0.01342 6 R6 -0.33733 0.53149 0.00050 0.01568 7 R7 0.00291 -0.00282 0.00031 0.01860 8 R8 0.00322 -0.00294 -0.00033 0.02087 9 R9 -0.33408 0.47036 -0.00022 0.02290 10 R10 0.06677 0.01845 -0.00002 0.02678 11 R11 -0.00053 0.00552 0.00022 0.02864 12 R12 0.02429 -0.10310 -0.00022 0.02974 13 R13 0.00112 -0.00478 -0.00023 0.03411 14 R14 0.00681 0.00720 0.00022 0.04059 15 R15 0.02438 -0.10802 0.00021 0.04446 16 R16 0.00107 -0.00394 -0.00024 0.04737 17 R17 0.01019 0.00599 -0.00015 0.04918 18 R18 -0.25574 0.28069 0.00029 0.05264 19 R19 -0.00032 0.00606 -0.00048 0.05960 20 R20 -0.00029 0.00597 0.00039 0.06972 21 R21 0.00044 0.00274 0.00047 0.07223 22 R22 -0.00065 0.00301 0.00024 0.07403 23 R23 -0.25770 0.00231 0.00063 0.07694 24 R24 -0.00069 0.00359 -0.00040 0.07871 25 R25 0.00045 0.00208 -0.00005 0.08365 26 A1 -0.06891 -0.01245 -0.00173 0.08892 27 A2 0.00606 0.00739 -0.00035 0.09091 28 A3 0.06098 0.00449 0.00046 0.09831 29 A4 0.02865 0.03206 0.00062 0.11172 30 A5 -0.13764 -0.01097 0.00025 0.11806 31 A6 0.06682 -0.03901 -0.00048 0.12648 32 A7 0.05118 0.03102 -0.00150 0.12883 33 A8 0.02162 0.00261 0.00096 0.14000 34 A9 0.03156 -0.08505 -0.00003 0.14607 35 A10 0.03187 0.03226 -0.00009 0.15583 36 A11 0.05020 0.02882 -0.00047 0.15605 37 A12 0.02966 0.01612 0.00395 0.18524 38 A13 -0.13863 -0.01347 -0.00048 0.20208 39 A14 0.06637 -0.04271 -0.00307 0.24005 40 A15 0.02322 -0.08791 -0.00030 0.24068 41 A16 -0.07031 -0.01166 -0.00013 0.25005 42 A17 0.00693 0.00197 0.00085 0.25920 43 A18 0.06228 0.00939 -0.00235 0.27145 44 A19 0.04717 -0.03969 0.00170 0.28808 45 A20 0.01176 -0.04727 0.00010 0.29382 46 A21 0.05025 -0.03568 -0.00077 0.30297 47 A22 0.03037 -0.06300 0.00865 0.32403 48 A23 0.05168 0.00422 0.00000 0.35513 49 A24 -0.15471 0.02425 0.00058 0.35526 50 A25 0.06625 0.02890 -0.00002 0.35784 51 A26 0.01544 -0.05568 0.00028 0.35801 52 A27 0.04017 -0.02323 -0.00013 0.35811 53 A28 0.03871 -0.07772 0.00088 0.35818 54 A29 0.05430 0.00481 -0.00009 0.36024 55 A30 -0.15755 0.02947 0.00002 0.36044 56 A31 0.06618 0.02590 0.00056 0.37058 57 A32 0.05447 0.00161 0.00003 0.37123 58 A33 -0.00855 0.00549 0.00398 0.37727 59 A34 -0.04419 -0.01495 -0.00292 0.43240 60 A35 0.05539 0.00376 -0.00014 0.58503 61 A36 -0.01040 0.00552 0.00141 0.65369 62 A37 -0.04386 -0.01765 0.00034 1.10362 63 A38 -0.00429 0.00873 -0.00016 1.14639 64 A39 0.00344 -0.01113 0.000001000.00000 65 A40 0.04933 0.03608 0.000001000.00000 66 A41 0.00049 -0.00719 0.000001000.00000 67 A42 -0.04077 -0.01497 0.000001000.00000 68 A43 -0.00918 -0.01443 0.000001000.00000 69 A44 0.05263 0.03264 0.000001000.00000 70 A45 -0.00153 -0.01296 0.000001000.00000 71 A46 -0.00160 0.01405 0.000001000.00000 72 A47 -0.00980 -0.01490 0.000001000.00000 73 A48 -0.04264 -0.01202 0.000001000.00000 74 A49 0.00139 -0.00982 0.000001000.00000 75 D1 -0.11883 0.00400 0.000001000.00000 76 D2 -0.00357 -0.12447 0.000001000.00000 77 D3 -0.06259 -0.00078 0.000001000.00000 78 D4 -0.00918 0.03769 0.000001000.00000 79 D5 0.10608 -0.09079 0.000001000.00000 80 D6 0.04706 0.03291 0.000001000.00000 81 D7 0.20126 -0.00741 0.000001000.00000 82 D8 0.10261 -0.03747 0.000001000.00000 83 D9 0.00086 -0.00397 0.000001000.00000 84 D10 0.18151 -0.12332 0.000001000.00000 85 D11 0.09897 -0.03321 0.000001000.00000 86 D12 -0.17903 0.12282 0.000001000.00000 87 D13 0.00162 0.00347 0.000001000.00000 88 D14 -0.08091 0.09358 0.000001000.00000 89 D15 -0.09452 0.02609 0.000001000.00000 90 D16 0.08613 -0.09326 0.000001000.00000 91 D17 0.00360 -0.00315 0.000001000.00000 92 D18 -0.14459 0.00374 0.000001000.00000 93 D19 -0.07454 -0.01084 0.000001000.00000 94 D20 0.00633 -0.00297 0.000001000.00000 95 D21 -0.08324 0.02400 0.000001000.00000 96 D22 -0.01319 0.00941 0.000001000.00000 97 D23 0.06768 0.01729 0.000001000.00000 98 D24 -0.01170 0.02529 0.000001000.00000 99 D25 0.05835 0.01071 0.000001000.00000 100 D26 0.13922 0.01858 0.000001000.00000 101 D27 0.11644 0.00277 0.000001000.00000 102 D28 0.00626 -0.02770 0.000001000.00000 103 D29 -0.00172 0.12450 0.000001000.00000 104 D30 -0.11190 0.09403 0.000001000.00000 105 D31 0.05443 -0.00433 0.000001000.00000 106 D32 -0.05575 -0.03480 0.000001000.00000 107 D33 0.07148 -0.01116 0.000001000.00000 108 D34 0.00237 0.00497 0.000001000.00000 109 D35 -0.07865 -0.00706 0.000001000.00000 110 D36 0.13484 0.01054 0.000001000.00000 111 D37 0.06573 0.02668 0.000001000.00000 112 D38 -0.01529 0.01465 0.000001000.00000 113 D39 -0.00030 -0.01009 0.000001000.00000 114 D40 -0.06941 0.00605 0.000001000.00000 115 D41 -0.15043 -0.00598 0.000001000.00000 116 D42 -0.20021 0.00547 0.000001000.00000 117 D43 -0.10182 0.03263 0.000001000.00000 118 D44 -0.06733 0.02551 0.000001000.00000 119 D45 -0.06625 0.06561 0.000001000.00000 120 D46 0.01399 -0.04465 0.000001000.00000 121 D47 0.01507 -0.00455 0.000001000.00000 122 D48 -0.07363 0.12224 0.000001000.00000 123 D49 -0.07256 0.16234 0.000001000.00000 124 D50 0.03414 0.00265 0.000001000.00000 125 D51 0.03445 -0.00777 0.000001000.00000 126 D52 0.05389 -0.01179 0.000001000.00000 127 D53 0.03693 -0.08552 0.000001000.00000 128 D54 0.03724 -0.09594 0.000001000.00000 129 D55 0.05668 -0.09996 0.000001000.00000 130 D56 -0.05002 0.07162 0.000001000.00000 131 D57 -0.04972 0.06120 0.000001000.00000 132 D58 -0.03028 0.05718 0.000001000.00000 133 D59 0.05726 -0.01816 0.000001000.00000 134 D60 0.05824 -0.05437 0.000001000.00000 135 D61 -0.01413 0.04137 0.000001000.00000 136 D62 -0.01315 0.00515 0.000001000.00000 137 D63 0.07758 -0.13845 0.000001000.00000 138 D64 0.07856 -0.17466 0.000001000.00000 139 D65 -0.05804 0.01737 0.000001000.00000 140 D66 -0.03984 0.00989 0.000001000.00000 141 D67 -0.03991 -0.00179 0.000001000.00000 142 D68 -0.07271 0.12591 0.000001000.00000 143 D69 -0.05451 0.11843 0.000001000.00000 144 D70 -0.05458 0.10676 0.000001000.00000 145 D71 0.01787 -0.04518 0.000001000.00000 146 D72 0.03607 -0.05266 0.000001000.00000 147 D73 0.03600 -0.06433 0.000001000.00000 148 D74 0.00433 0.00497 0.000001000.00000 149 D75 0.00799 -0.03133 0.000001000.00000 150 D76 -0.00195 0.03797 0.000001000.00000 151 D77 0.00170 0.00167 0.000001000.00000 152 D78 0.00601 -0.01782 0.000001000.00000 153 D79 -0.01794 -0.01190 0.000001000.00000 154 D80 0.01047 0.01569 0.000001000.00000 155 D81 0.00594 -0.04508 0.000001000.00000 156 D82 -0.01802 -0.03916 0.000001000.00000 157 D83 0.01039 -0.01157 0.000001000.00000 158 D84 0.03377 -0.01939 0.000001000.00000 159 D85 0.00982 -0.01346 0.000001000.00000 160 D86 0.03823 0.01412 0.000001000.00000 RFO step: Lambda0=4.118491022D-05 Lambda=-8.73965535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06489598 RMS(Int)= 0.00208764 Iteration 2 RMS(Cart)= 0.00265236 RMS(Int)= 0.00067680 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00067680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80008 0.00008 0.00000 0.00851 0.00825 2.80834 R2 2.63114 0.00054 0.00000 0.00167 0.00138 2.63253 R3 2.25227 -0.00011 0.00000 -0.00049 -0.00049 2.25178 R4 2.58136 0.00486 0.00000 0.01629 0.01647 2.59783 R5 2.01198 0.00033 0.00000 0.00445 0.00445 2.01643 R6 4.18710 -0.00012 0.00000 0.04014 0.04043 4.22753 R7 2.79696 -0.00015 0.00000 -0.00612 -0.00579 2.79117 R8 2.01232 0.00022 0.00000 0.00094 0.00094 2.01327 R9 4.21995 -0.00008 0.00000 0.15977 0.15938 4.37933 R10 2.63666 0.00010 0.00000 0.01807 0.01814 2.65479 R11 2.25280 -0.00055 0.00000 -0.00189 -0.00189 2.25091 R12 2.60524 -0.00707 0.00000 -0.08915 -0.08929 2.51594 R13 2.02938 -0.00019 0.00000 -0.00179 -0.00179 2.02758 R14 2.87247 -0.00226 0.00000 -0.01713 -0.01732 2.85515 R15 2.59847 -0.00261 0.00000 -0.04790 -0.04735 2.55113 R16 2.02988 -0.00005 0.00000 -0.00032 -0.00032 2.02956 R17 2.87173 -0.00168 0.00000 -0.01674 -0.01678 2.85496 R18 2.64423 -0.00236 0.00000 0.00187 0.00224 2.64647 R19 2.02702 -0.00045 0.00000 -0.00372 -0.00372 2.02330 R20 2.02671 -0.00045 0.00000 -0.00310 -0.00310 2.02361 R21 2.04415 -0.00014 0.00000 -0.00209 -0.00209 2.04206 R22 2.05036 0.00014 0.00000 0.00112 0.00112 2.05148 R23 2.93217 0.00409 0.00000 0.06591 0.06557 2.99774 R24 2.05071 -0.00019 0.00000 0.00016 0.00016 2.05087 R25 2.04411 0.00011 0.00000 0.00179 0.00179 2.04591 A1 1.85440 -0.00040 0.00000 -0.00265 -0.00323 1.85117 A2 2.28855 0.00064 0.00000 0.00488 0.00517 2.29372 A3 2.14007 -0.00023 0.00000 -0.00233 -0.00206 2.13801 A4 1.88721 -0.00039 0.00000 -0.00143 -0.00096 1.88625 A5 2.10218 -0.00033 0.00000 -0.00544 -0.00555 2.09663 A6 1.67724 0.00039 0.00000 -0.01610 -0.01626 1.66099 A7 2.21288 0.00076 0.00000 -0.00515 -0.00593 2.20696 A8 1.87681 -0.00091 0.00000 0.00078 -0.00035 1.87646 A9 1.54470 0.00039 0.00000 0.03836 0.03944 1.58414 A10 1.89001 -0.00043 0.00000 0.00629 0.00534 1.89536 A11 2.21139 0.00065 0.00000 -0.00919 -0.00903 2.20236 A12 1.88232 -0.00056 0.00000 -0.02063 -0.02251 1.85981 A13 2.10588 -0.00024 0.00000 0.00233 0.00320 2.10908 A14 1.62536 0.00038 0.00000 -0.05731 -0.05604 1.56932 A15 1.57246 0.00018 0.00000 0.06836 0.06869 1.64115 A16 1.85231 -0.00018 0.00000 -0.00625 -0.00601 1.84631 A17 2.29273 0.00028 0.00000 0.01579 0.01554 2.30827 A18 2.13808 -0.00011 0.00000 -0.00930 -0.00953 2.12855 A19 1.93003 0.00142 0.00000 0.00936 0.00912 1.93915 A20 1.71063 0.00007 0.00000 0.02685 0.02653 1.73716 A21 1.70696 -0.00029 0.00000 0.02144 0.02198 1.72893 A22 1.64022 0.00099 0.00000 -0.05892 -0.05989 1.58034 A23 2.08541 0.00015 0.00000 -0.00146 -0.00192 2.08349 A24 2.08918 -0.00051 0.00000 0.01090 0.01109 2.10027 A25 2.04011 0.00006 0.00000 -0.00574 -0.00529 2.03481 A26 1.70265 -0.00035 0.00000 -0.01748 -0.01730 1.68535 A27 1.71683 -0.00033 0.00000 0.01927 0.01995 1.73679 A28 1.62951 0.00128 0.00000 0.04088 0.04066 1.67017 A29 2.07578 0.00103 0.00000 0.01220 0.01195 2.08774 A30 2.10894 -0.00116 0.00000 -0.01625 -0.01671 2.09223 A31 2.03364 -0.00012 0.00000 -0.01212 -0.01256 2.02107 A32 2.07399 0.00095 0.00000 0.01444 0.01373 2.08772 A33 2.09334 -0.00061 0.00000 0.00054 -0.00035 2.09299 A34 2.08654 -0.00031 0.00000 0.00333 0.00202 2.08856 A35 2.06898 0.00166 0.00000 0.02026 0.01915 2.08812 A36 2.10265 -0.00147 0.00000 -0.01176 -0.01242 2.09023 A37 2.08407 -0.00014 0.00000 0.00569 0.00551 2.08959 A38 1.93895 -0.00063 0.00000 -0.02477 -0.02371 1.91524 A39 1.86696 -0.00085 0.00000 0.00056 0.00103 1.86799 A40 1.96469 -0.00017 0.00000 -0.00871 -0.01103 1.95366 A41 1.86327 0.00001 0.00000 -0.00928 -0.01002 1.85325 A42 1.93451 0.00083 0.00000 0.01618 0.01596 1.95047 A43 1.89062 0.00080 0.00000 0.02690 0.02812 1.91874 A44 1.96473 -0.00119 0.00000 -0.00086 -0.00297 1.96176 A45 1.87363 -0.00004 0.00000 -0.02615 -0.02530 1.84833 A46 1.93152 -0.00042 0.00000 -0.01132 -0.01086 1.92066 A47 1.89688 0.00042 0.00000 0.02312 0.02360 1.92048 A48 1.93168 0.00151 0.00000 0.01767 0.01828 1.94996 A49 1.86116 -0.00026 0.00000 -0.00324 -0.00415 1.85701 D1 -0.07575 0.00034 0.00000 0.04257 0.04252 -0.03323 D2 -2.82336 0.00006 0.00000 0.07135 0.07131 -2.75205 D3 1.85666 -0.00058 0.00000 0.03679 0.03565 1.89231 D4 3.08570 0.00004 0.00000 0.04862 0.04883 3.13453 D5 0.33810 -0.00023 0.00000 0.07739 0.07761 0.41571 D6 -1.26507 -0.00088 0.00000 0.04284 0.04196 -1.22312 D7 0.13469 -0.00018 0.00000 -0.04256 -0.04287 0.09182 D8 -3.02467 0.00010 0.00000 -0.04786 -0.04837 -3.07304 D9 -0.00761 -0.00021 0.00000 -0.02639 -0.02632 -0.03392 D10 -2.73699 -0.00006 0.00000 -0.02618 -0.02647 -2.76347 D11 1.73074 -0.00017 0.00000 -0.09624 -0.09529 1.63545 D12 2.70798 -0.00025 0.00000 -0.05750 -0.05721 2.65078 D13 -0.02141 -0.00011 0.00000 -0.05729 -0.05736 -0.07877 D14 -1.83686 -0.00021 0.00000 -0.12735 -0.12618 -1.96304 D15 -1.80092 -0.00012 0.00000 -0.00803 -0.00754 -1.80846 D16 1.75288 0.00003 0.00000 -0.00782 -0.00769 1.74519 D17 -0.06257 -0.00008 0.00000 -0.07788 -0.07651 -0.13909 D18 -0.90012 -0.00107 0.00000 0.06478 0.06483 -0.83529 D19 1.20911 -0.00016 0.00000 0.07775 0.07757 1.28668 D20 -3.02448 -0.00007 0.00000 0.07614 0.07695 -2.94752 D21 1.04102 -0.00156 0.00000 0.05730 0.05760 1.09862 D22 -3.13294 -0.00065 0.00000 0.07027 0.07035 -3.06259 D23 -1.08334 -0.00056 0.00000 0.06866 0.06973 -1.01361 D24 -3.00261 -0.00079 0.00000 0.06661 0.06687 -2.93574 D25 -0.89338 0.00012 0.00000 0.07958 0.07961 -0.81377 D26 1.15622 0.00021 0.00000 0.07798 0.07899 1.23521 D27 0.08803 0.00002 0.00000 0.00018 0.00001 0.08805 D28 -3.06524 -0.00012 0.00000 0.02386 0.02362 -3.04162 D29 2.84696 0.00014 0.00000 -0.00333 -0.00331 2.84365 D30 -0.30631 -0.00001 0.00000 0.02035 0.02029 -0.28601 D31 -1.83112 0.00055 0.00000 0.04238 0.04346 -1.78766 D32 1.29880 0.00041 0.00000 0.06606 0.06706 1.36586 D33 -0.92960 0.00068 0.00000 0.09373 0.09382 -0.83578 D34 -3.04839 0.00057 0.00000 0.08331 0.08268 -2.96571 D35 1.17796 0.00037 0.00000 0.09722 0.09663 1.27460 D36 0.99639 0.00026 0.00000 0.07593 0.07731 1.07371 D37 -1.12240 0.00016 0.00000 0.06550 0.06618 -1.05623 D38 3.10395 -0.00005 0.00000 0.07942 0.08013 -3.09910 D39 3.10326 0.00005 0.00000 0.08071 0.08089 -3.09904 D40 0.98447 -0.00006 0.00000 0.07028 0.06975 1.05422 D41 -1.07237 -0.00026 0.00000 0.08419 0.08371 -0.98866 D42 -0.13908 0.00003 0.00000 0.02705 0.02739 -0.11169 D43 3.01291 0.00016 0.00000 0.00577 0.00659 3.01949 D44 1.13028 0.00044 0.00000 -0.06884 -0.06935 1.06092 D45 -1.76014 0.00025 0.00000 -0.13338 -0.13333 -1.89347 D46 2.94041 0.00019 0.00000 -0.02734 -0.02723 2.91318 D47 0.04999 -0.00001 0.00000 -0.09188 -0.09121 -0.04121 D48 -0.60216 -0.00064 0.00000 -0.01831 -0.01740 -0.61957 D49 2.79060 -0.00084 0.00000 -0.08285 -0.08138 2.70922 D50 1.03764 0.00005 0.00000 -0.08689 -0.08600 0.95164 D51 3.06494 -0.00076 0.00000 -0.11077 -0.10955 2.95539 D52 -1.14361 -0.00042 0.00000 -0.08242 -0.08079 -1.22440 D53 2.81032 0.00062 0.00000 -0.08866 -0.08912 2.72120 D54 -1.44557 -0.00019 0.00000 -0.11255 -0.11266 -1.55823 D55 0.62907 0.00015 0.00000 -0.08420 -0.08390 0.54517 D56 -0.72210 -0.00016 0.00000 -0.07902 -0.07894 -0.80104 D57 1.30519 -0.00097 0.00000 -0.10291 -0.10248 1.20271 D58 -2.90336 -0.00063 0.00000 -0.07456 -0.07372 -2.97708 D59 -1.13172 -0.00048 0.00000 -0.06586 -0.06480 -1.19653 D60 1.75101 -0.00038 0.00000 0.01388 0.01495 1.76595 D61 -2.94596 -0.00016 0.00000 -0.08130 -0.08100 -3.02696 D62 -0.06323 -0.00007 0.00000 -0.00157 -0.00125 -0.06448 D63 0.58772 0.00057 0.00000 -0.03191 -0.03118 0.55654 D64 -2.81273 0.00066 0.00000 0.04782 0.04857 -2.76416 D65 1.26577 0.00039 0.00000 -0.05357 -0.05397 1.21180 D66 -2.93072 0.00017 0.00000 -0.04265 -0.04311 -2.97384 D67 -0.90606 -0.00039 0.00000 -0.06750 -0.06746 -0.97352 D68 -0.49463 0.00021 0.00000 -0.05546 -0.05528 -0.54991 D69 1.59207 0.00000 0.00000 -0.04454 -0.04442 1.54764 D70 -2.66645 -0.00057 0.00000 -0.06938 -0.06877 -2.73523 D71 3.03001 0.00067 0.00000 -0.01248 -0.01264 3.01737 D72 -1.16648 0.00045 0.00000 -0.00156 -0.00178 -1.16826 D73 0.85818 -0.00011 0.00000 -0.02641 -0.02613 0.83205 D74 -0.02161 -0.00008 0.00000 0.06705 0.06820 0.04659 D75 2.87154 -0.00009 0.00000 0.12830 0.12952 3.00106 D76 -2.90537 -0.00013 0.00000 -0.01193 -0.01098 -2.91635 D77 -0.01222 -0.00013 0.00000 0.04931 0.05034 0.03812 D78 -0.09000 0.00013 0.00000 0.11093 0.11109 0.02109 D79 -2.16314 0.00064 0.00000 0.12875 0.12896 -2.03419 D80 2.08174 -0.00015 0.00000 0.10890 0.10855 2.19029 D81 -2.27368 0.00046 0.00000 0.13771 0.13843 -2.13525 D82 1.93636 0.00096 0.00000 0.15554 0.15630 2.09266 D83 -0.10194 0.00017 0.00000 0.13568 0.13589 0.03395 D84 1.97076 -0.00050 0.00000 0.12384 0.12393 2.09470 D85 -0.10238 0.00000 0.00000 0.14167 0.14181 0.03942 D86 -2.14068 -0.00079 0.00000 0.12181 0.12140 -2.01929 Item Value Threshold Converged? Maximum Force 0.007072 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.249414 0.001800 NO RMS Displacement 0.065267 0.001200 NO Predicted change in Energy=-3.842918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352968 1.108290 0.142862 2 6 0 0.308943 0.744644 -0.850259 3 6 0 0.261090 -0.626552 -0.936087 4 6 0 1.295252 -1.190632 -0.045063 5 8 0 1.851071 -0.095286 0.636776 6 1 0 0.029949 1.437641 -1.612170 7 1 0 -0.124793 -1.192633 -1.751972 8 8 0 1.738971 2.167474 0.528895 9 8 0 1.675248 -2.304878 0.136198 10 6 0 -1.384951 -1.323601 0.538775 11 6 0 -1.413056 1.400257 0.418427 12 6 0 -1.016716 0.778975 1.549540 13 6 0 -1.031404 -0.619990 1.612325 14 1 0 -1.196115 -2.379557 0.515957 15 1 0 -1.302612 2.464978 0.331035 16 1 0 -0.541264 1.339408 2.328145 17 1 0 -0.598212 -1.118221 2.455428 18 6 0 -2.457590 -0.808236 -0.392137 19 1 0 -2.327655 -1.241082 -1.373710 20 1 0 -3.407044 -1.180880 -0.020394 21 6 0 -2.482881 0.776939 -0.447253 22 1 0 -3.428416 1.147252 -0.064309 23 1 0 -2.399412 1.144005 -1.462349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486107 0.000000 3 C 2.316464 1.374713 0.000000 4 C 2.307312 2.316558 1.477024 0.000000 5 O 1.393073 2.301068 2.298734 1.404856 0.000000 6 H 2.222383 1.067047 2.184356 3.311289 3.274768 7 H 3.326923 2.180426 1.065374 2.220376 3.288514 8 O 1.191592 2.443664 3.483804 3.435578 2.268103 9 O 3.428356 3.484174 2.442625 1.191132 2.272397 10 C 3.683347 3.012695 2.317443 2.746276 3.462687 11 C 2.795008 2.237113 2.957267 3.776568 3.597062 12 C 2.775354 2.741821 3.128359 3.430351 3.133954 13 C 3.291124 3.118185 2.857443 2.913055 3.087988 14 H 4.336139 3.727248 2.702758 2.816948 3.810227 15 H 2.987995 2.636686 3.688945 4.500425 4.073591 16 H 2.901205 3.343479 3.894095 3.925049 3.262260 17 H 3.756650 3.901380 3.533059 3.137340 3.217589 18 C 4.298796 3.205467 2.778509 3.788207 4.486816 19 H 4.622394 3.341969 2.696435 3.859184 4.776678 20 H 5.284379 4.266718 3.821123 4.702371 5.409081 21 C 3.895094 2.820946 3.120596 4.278712 4.551816 22 H 4.786029 3.840269 4.185550 5.270590 5.468858 23 H 4.081462 2.805233 3.238841 4.594537 4.899874 6 7 8 9 10 6 H 0.000000 7 H 2.638529 0.000000 8 O 2.835061 4.468366 0.000000 9 O 4.446375 2.835916 4.490012 0.000000 10 C 3.775310 2.617761 4.684719 3.238795 0.000000 11 C 2.491382 3.618471 3.245936 4.831698 2.726661 12 C 3.394960 3.947499 3.250147 4.330630 2.361794 13 C 3.969595 3.531056 4.076611 3.513369 1.331380 14 H 4.539071 2.774891 5.412060 2.897330 1.072950 15 H 2.570444 4.370846 3.062496 5.626467 3.795163 16 H 3.982714 4.819962 3.020342 4.795662 3.317419 17 H 4.844829 4.234605 4.468752 3.457688 2.081994 18 C 3.566553 2.727427 5.226307 4.427124 1.510878 19 H 3.576412 2.235628 5.636986 4.408482 2.133799 20 H 4.604707 3.711021 6.163982 5.207455 2.102832 21 C 2.847433 3.337976 4.550877 5.208459 2.567094 22 H 3.800065 4.386023 5.300438 6.164803 3.262603 23 H 2.451625 3.273782 4.705184 5.572522 3.335072 11 12 13 14 15 11 C 0.000000 12 C 1.349998 0.000000 13 C 2.377488 1.400451 0.000000 14 H 3.787291 3.328184 2.079718 0.000000 15 H 1.073995 2.099784 3.351460 4.849232 0.000000 16 H 2.100178 1.070684 2.142866 4.188503 2.415575 17 H 3.340071 2.143626 1.070847 2.389562 4.224753 18 C 2.574006 2.892312 2.467248 2.210204 3.545544 19 H 3.320379 3.787424 3.313974 2.479384 4.206156 20 H 3.291021 3.466900 2.936671 2.571518 4.224265 21 C 1.510778 2.477262 2.880982 3.542175 2.201872 22 H 2.087755 2.925139 3.417589 4.214055 2.532142 23 H 2.139130 3.334152 3.799571 4.216290 2.482774 16 17 18 19 20 16 H 0.000000 17 H 2.461581 0.000000 18 C 3.960381 3.414968 0.000000 19 H 4.853231 4.203376 1.080613 0.000000 20 H 4.481092 3.744751 1.085596 1.732099 0.000000 21 C 3.433523 3.945778 1.586335 2.225944 2.206658 22 H 3.754519 4.414918 2.207693 2.937745 2.328644 23 H 4.225960 4.869390 2.227102 2.387812 2.915415 21 22 23 21 C 0.000000 22 H 1.085272 0.000000 23 H 1.082647 1.735908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.438967 1.152016 -0.212427 2 6 0 0.370577 0.674257 -1.128289 3 6 0 0.372539 -0.700267 -1.105614 4 6 0 1.462958 -1.155162 -0.219240 5 8 0 2.002942 0.009638 0.351095 6 1 0 0.034354 1.294604 -1.928736 7 1 0 -0.023727 -1.342331 -1.857777 8 8 0 1.798856 2.251408 0.073420 9 8 0 1.892916 -2.237418 0.031063 10 6 0 -1.184295 -1.336765 0.488651 11 6 0 -1.322914 1.366372 0.159244 12 6 0 -0.857398 0.850783 1.316808 13 6 0 -0.815241 -0.538499 1.488223 14 1 0 -0.955702 -2.383851 0.539447 15 1 0 -1.257488 2.424123 -0.014966 16 1 0 -0.372989 1.487458 2.028396 17 1 0 -0.329341 -0.952923 2.347796 18 6 0 -2.312851 -0.934919 -0.432019 19 1 0 -2.205972 -1.439000 -1.381863 20 1 0 -3.231338 -1.310552 0.008207 21 6 0 -2.401839 0.639058 -0.608471 22 1 0 -3.344791 1.004617 -0.214742 23 1 0 -2.373747 0.927589 -1.651584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265904 0.9000777 0.6746350 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3918900062 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.016311 0.005642 -0.012129 Ang= 2.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.605801883 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0018 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 0.001014996 -0.004647286 0.002625901 2 6 0.005131036 -0.014398313 -0.005738111 3 6 0.009022810 0.013780846 -0.001907348 4 6 0.003143680 0.006846663 0.002003148 5 8 -0.002739248 -0.000715768 -0.000098765 6 1 -0.004475184 0.000293841 0.002834204 7 1 -0.002753460 -0.001003895 0.003061659 8 8 0.000754234 -0.000061217 -0.002628293 9 8 -0.001198191 -0.000452473 -0.000673999 10 6 -0.015078232 -0.018690965 -0.022752453 11 6 -0.007093933 0.007704272 -0.005430123 12 6 -0.002356242 0.000941457 0.015890751 13 6 0.011275094 0.010775386 0.027656721 14 1 -0.000853361 -0.001252386 -0.000799156 15 1 0.002820697 -0.000052436 -0.000501280 16 1 0.002466650 -0.000461486 0.000456173 17 1 0.006008577 0.001687878 -0.000231744 18 6 -0.000617983 0.009745151 -0.006973863 19 1 -0.002146317 0.003031165 -0.001928018 20 1 -0.000338840 0.003248073 0.001238500 21 6 -0.000067862 -0.009555791 -0.004867590 22 1 -0.001308025 -0.003735827 -0.000191238 23 1 -0.000610893 -0.003026887 -0.001045078 ------------------------------------------------------------------- Cartesian Forces: Max 0.027656721 RMS 0.007190831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032391556 RMS 0.003685098 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 --- -0.08275 -0.00225 0.00370 0.01119 0.01485 Eigenvalues --- 0.01696 0.01887 0.02248 0.02310 0.02697 Eigenvalues --- 0.02936 0.03040 0.03433 0.04066 0.04474 Eigenvalues --- 0.04715 0.04888 0.05231 0.06068 0.06897 Eigenvalues --- 0.07154 0.07403 0.07727 0.07872 0.08310 Eigenvalues --- 0.08964 0.09103 0.09897 0.11136 0.11868 Eigenvalues --- 0.12727 0.13012 0.13820 0.14863 0.15732 Eigenvalues --- 0.15813 0.18705 0.20223 0.24081 0.24120 Eigenvalues --- 0.25003 0.25953 0.27237 0.28935 0.29412 Eigenvalues --- 0.30307 0.34044 0.35513 0.35537 0.35784 Eigenvalues --- 0.35803 0.35811 0.35837 0.36025 0.36044 Eigenvalues --- 0.37071 0.37123 0.38216 0.43702 0.58588 Eigenvalues --- 0.65385 1.10362 1.146481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53131 0.48639 0.27994 -0.18862 -0.16726 D49 D63 D10 D29 D48 1 0.15385 -0.13963 -0.12528 0.12404 0.12243 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00351 -0.00539 0.00562 -0.08275 2 R2 0.07058 0.02739 0.00111 -0.00225 3 R3 -0.00036 0.00460 0.00164 0.00370 4 R4 0.01055 -0.18862 -0.00005 0.01119 5 R5 0.00239 -0.00264 -0.00211 0.01485 6 R6 -0.32828 0.53131 0.00266 0.01696 7 R7 0.00115 -0.00318 0.00175 0.01887 8 R8 0.00266 -0.00298 0.00437 0.02248 9 R9 -0.33194 0.48639 0.00047 0.02310 10 R10 0.06604 0.02003 -0.00002 0.02697 11 R11 -0.00029 0.00534 -0.00147 0.02936 12 R12 0.02957 -0.10410 -0.00561 0.03040 13 R13 0.00110 -0.00471 0.00042 0.03433 14 R14 0.00668 0.00774 0.00121 0.04066 15 R15 0.02474 -0.10873 -0.00069 0.04474 16 R16 0.00094 -0.00391 0.00060 0.04715 17 R17 0.01097 0.00519 -0.00037 0.04888 18 R18 -0.25708 0.27994 0.00070 0.05231 19 R19 0.00005 0.00590 0.00344 0.06068 20 R20 0.00002 0.00590 0.00070 0.06897 21 R21 0.00056 0.00258 -0.00023 0.07154 22 R22 -0.00065 0.00304 0.00094 0.07403 23 R23 -0.27005 0.00503 -0.00185 0.07727 24 R24 -0.00060 0.00359 -0.00002 0.07872 25 R25 0.00023 0.00231 0.00021 0.08310 26 A1 -0.06836 -0.01304 0.00359 0.08964 27 A2 0.00477 0.00745 -0.00098 0.09103 28 A3 0.06104 0.00480 0.00197 0.09897 29 A4 0.02972 0.03288 -0.00097 0.11136 30 A5 -0.14107 -0.00974 -0.00023 0.11868 31 A6 0.06847 -0.04200 0.00608 0.12727 32 A7 0.05432 0.03110 0.00292 0.13012 33 A8 0.01925 0.00372 -0.00148 0.13820 34 A9 0.02227 -0.08025 0.00061 0.14863 35 A10 0.03632 0.03153 0.00059 0.15732 36 A11 0.05310 0.02926 0.00049 0.15813 37 A12 0.03195 0.01267 -0.00851 0.18705 38 A13 -0.14275 -0.01262 -0.00256 0.20223 39 A14 0.06762 -0.04662 0.00017 0.24081 40 A15 0.01242 -0.08164 -0.00489 0.24120 41 A16 -0.07195 -0.01119 0.00036 0.25003 42 A17 0.00778 0.00288 0.00124 0.25953 43 A18 0.06531 0.00858 0.00569 0.27237 44 A19 0.04990 -0.03943 -0.00530 0.28935 45 A20 0.00182 -0.04426 -0.00090 0.29412 46 A21 0.04584 -0.03331 0.00127 0.30307 47 A22 0.03634 -0.06731 -0.03007 0.34044 48 A23 0.05350 0.00453 -0.00032 0.35513 49 A24 -0.15755 0.02400 -0.00337 0.35537 50 A25 0.07045 0.02713 -0.00025 0.35784 51 A26 0.01792 -0.05594 0.00094 0.35803 52 A27 0.03428 -0.02031 -0.00017 0.35811 53 A28 0.03185 -0.07613 -0.00446 0.35837 54 A29 0.05445 0.00699 0.00091 0.36025 55 A30 -0.15759 0.03033 -0.00011 0.36044 56 A31 0.06546 0.02804 -0.00212 0.37071 57 A32 0.05608 0.00120 -0.00049 0.37123 58 A33 -0.00961 0.00862 -0.01820 0.38216 59 A34 -0.04737 -0.01393 0.02168 0.43702 60 A35 0.05782 0.00400 -0.00127 0.58588 61 A36 -0.01016 0.00721 -0.00813 0.65385 62 A37 -0.04863 -0.01609 0.00050 1.10362 63 A38 -0.00192 0.00815 -0.00196 1.14648 64 A39 0.00178 -0.01137 0.000001000.00000 65 A40 0.05157 0.03343 0.000001000.00000 66 A41 0.00190 -0.00758 0.000001000.00000 67 A42 -0.04072 -0.01367 0.000001000.00000 68 A43 -0.01359 -0.01119 0.000001000.00000 69 A44 0.05580 0.03342 0.000001000.00000 70 A45 -0.00041 -0.01479 0.000001000.00000 71 A46 -0.00151 0.01222 0.000001000.00000 72 A47 -0.01239 -0.01337 0.000001000.00000 73 A48 -0.04445 -0.01086 0.000001000.00000 74 A49 0.00237 -0.00937 0.000001000.00000 75 D1 -0.12778 0.00776 0.000001000.00000 76 D2 -0.02672 -0.11645 0.000001000.00000 77 D3 -0.07452 0.00288 0.000001000.00000 78 D4 -0.01388 0.04298 0.000001000.00000 79 D5 0.08717 -0.08123 0.000001000.00000 80 D6 0.03937 0.03810 0.000001000.00000 81 D7 0.21225 -0.01078 0.000001000.00000 82 D8 0.11018 -0.04201 0.000001000.00000 83 D9 0.00246 -0.00523 0.000001000.00000 84 D10 0.17473 -0.12528 0.000001000.00000 85 D11 0.10105 -0.04167 0.000001000.00000 86 D12 -0.16792 0.11642 0.000001000.00000 87 D13 0.00435 -0.00362 0.000001000.00000 88 D14 -0.06933 0.07998 0.000001000.00000 89 D15 -0.09359 0.02759 0.000001000.00000 90 D16 0.07868 -0.09246 0.000001000.00000 91 D17 0.00500 -0.00885 0.000001000.00000 92 D18 -0.15095 0.01325 0.000001000.00000 93 D19 -0.08128 0.00074 0.000001000.00000 94 D20 0.00084 0.00736 0.000001000.00000 95 D21 -0.08949 0.03364 0.000001000.00000 96 D22 -0.01982 0.02113 0.000001000.00000 97 D23 0.06230 0.02776 0.000001000.00000 98 D24 -0.01617 0.03496 0.000001000.00000 99 D25 0.05350 0.02245 0.000001000.00000 100 D26 0.13562 0.02908 0.000001000.00000 101 D27 0.11948 0.00066 0.000001000.00000 102 D28 0.00516 -0.02667 0.000001000.00000 103 D29 0.00973 0.12404 0.000001000.00000 104 D30 -0.10459 0.09671 0.000001000.00000 105 D31 0.05800 0.00036 0.000001000.00000 106 D32 -0.05632 -0.02697 0.000001000.00000 107 D33 0.06679 0.00012 0.000001000.00000 108 D34 -0.00387 0.01824 0.000001000.00000 109 D35 -0.08641 0.00611 0.000001000.00000 110 D36 0.12944 0.01981 0.000001000.00000 111 D37 0.05878 0.03793 0.000001000.00000 112 D38 -0.02376 0.02579 0.000001000.00000 113 D39 -0.00778 0.00005 0.000001000.00000 114 D40 -0.07844 0.01817 0.000001000.00000 115 D41 -0.16098 0.00604 0.000001000.00000 116 D42 -0.20907 0.00926 0.000001000.00000 117 D43 -0.10970 0.03308 0.000001000.00000 118 D44 -0.06153 0.02161 0.000001000.00000 119 D45 -0.05042 0.05302 0.000001000.00000 120 D46 0.01251 -0.04479 0.000001000.00000 121 D47 0.02363 -0.01338 0.000001000.00000 122 D48 -0.06882 0.12243 0.000001000.00000 123 D49 -0.05770 0.15385 0.000001000.00000 124 D50 0.03844 -0.00791 0.000001000.00000 125 D51 0.04066 -0.01882 0.000001000.00000 126 D52 0.05566 -0.02013 0.000001000.00000 127 D53 0.04222 -0.09674 0.000001000.00000 128 D54 0.04444 -0.10766 0.000001000.00000 129 D55 0.05944 -0.10897 0.000001000.00000 130 D56 -0.03875 0.06111 0.000001000.00000 131 D57 -0.03653 0.05020 0.000001000.00000 132 D58 -0.02153 0.04888 0.000001000.00000 133 D59 0.06127 -0.02310 0.000001000.00000 134 D60 0.05067 -0.05073 0.000001000.00000 135 D61 -0.00503 0.03362 0.000001000.00000 136 D62 -0.01563 0.00599 0.000001000.00000 137 D63 0.07441 -0.13963 0.000001000.00000 138 D64 0.06381 -0.16726 0.000001000.00000 139 D65 -0.05198 0.01094 0.000001000.00000 140 D66 -0.03562 0.00413 0.000001000.00000 141 D67 -0.03379 -0.00881 0.000001000.00000 142 D68 -0.05874 0.11611 0.000001000.00000 143 D69 -0.04238 0.10929 0.000001000.00000 144 D70 -0.04056 0.09636 0.000001000.00000 145 D71 0.01770 -0.04559 0.000001000.00000 146 D72 0.03406 -0.05240 0.000001000.00000 147 D73 0.03589 -0.06533 0.000001000.00000 148 D74 -0.00374 0.01397 0.000001000.00000 149 D75 -0.01070 -0.01491 0.000001000.00000 150 D76 0.00296 0.03920 0.000001000.00000 151 D77 -0.00399 0.01032 0.000001000.00000 152 D78 -0.00381 -0.00105 0.000001000.00000 153 D79 -0.03025 0.00522 0.000001000.00000 154 D80 0.00253 0.03227 0.000001000.00000 155 D81 -0.00931 -0.02645 0.000001000.00000 156 D82 -0.03575 -0.02018 0.000001000.00000 157 D83 -0.00297 0.00688 0.000001000.00000 158 D84 0.02222 -0.00141 0.000001000.00000 159 D85 -0.00422 0.00486 0.000001000.00000 160 D86 0.02856 0.03191 0.000001000.00000 RFO step: Lambda0=3.800760271D-04 Lambda=-8.70910184D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06055428 RMS(Int)= 0.00271050 Iteration 2 RMS(Cart)= 0.00314656 RMS(Int)= 0.00073716 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00073715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80834 0.00027 0.00000 0.00422 0.00419 2.81253 R2 2.63253 -0.00289 0.00000 -0.01111 -0.01099 2.62153 R3 2.25178 -0.00066 0.00000 0.00031 0.00031 2.25209 R4 2.59783 -0.01227 0.00000 0.00005 -0.00054 2.59729 R5 2.01643 -0.00066 0.00000 -0.00057 -0.00057 2.01586 R6 4.22753 0.00474 0.00000 -0.06088 -0.06153 4.16600 R7 2.79117 -0.00025 0.00000 -0.00092 -0.00097 2.79020 R8 2.01327 -0.00081 0.00000 -0.00280 -0.00280 2.01046 R9 4.37933 0.00326 0.00000 -0.05639 -0.05601 4.32333 R10 2.65479 -0.00377 0.00000 -0.01119 -0.01111 2.64368 R11 2.25091 -0.00006 0.00000 0.00027 0.00027 2.25118 R12 2.51594 0.03239 0.00000 0.13589 0.13581 2.65176 R13 2.02758 0.00110 0.00000 0.00434 0.00434 2.03192 R14 2.85515 0.00671 0.00000 0.01821 0.01827 2.87341 R15 2.55113 0.01437 0.00000 0.06049 0.06101 2.61214 R16 2.02956 0.00028 0.00000 0.00075 0.00075 2.03031 R17 2.85496 0.00846 0.00000 0.02616 0.02597 2.88093 R18 2.64647 -0.00018 0.00000 -0.02067 -0.02020 2.62627 R19 2.02330 0.00119 0.00000 0.00368 0.00368 2.02698 R20 2.02361 0.00146 0.00000 0.00360 0.00360 2.02721 R21 2.04206 0.00028 0.00000 0.00095 0.00095 2.04301 R22 2.05148 -0.00039 0.00000 -0.00075 -0.00075 2.05073 R23 2.99774 -0.01171 0.00000 -0.06695 -0.06686 2.93088 R24 2.05087 -0.00020 0.00000 -0.00115 -0.00115 2.04972 R25 2.04591 -0.00009 0.00000 0.00188 0.00188 2.04778 A1 1.85117 0.00077 0.00000 0.00280 0.00267 1.85384 A2 2.29372 -0.00161 0.00000 -0.00934 -0.00931 2.28441 A3 2.13801 0.00086 0.00000 0.00682 0.00685 2.14486 A4 1.88625 0.00046 0.00000 -0.00587 -0.00580 1.88045 A5 2.09663 0.00086 0.00000 0.00011 0.00021 2.09684 A6 1.66099 0.00019 0.00000 0.01519 0.01564 1.67663 A7 2.20696 -0.00119 0.00000 0.00781 0.00774 2.21469 A8 1.87646 0.00214 0.00000 0.01744 0.01651 1.89297 A9 1.58414 -0.00227 0.00000 -0.03308 -0.03276 1.55138 A10 1.89536 0.00040 0.00000 -0.00080 -0.00057 1.89478 A11 2.20236 -0.00065 0.00000 0.00934 0.00773 2.21009 A12 1.85981 0.00189 0.00000 -0.01356 -0.01393 1.84587 A13 2.10908 0.00063 0.00000 0.00672 0.00730 2.11639 A14 1.56932 0.00132 0.00000 0.04525 0.04547 1.61478 A15 1.64115 -0.00349 0.00000 -0.05787 -0.05778 1.58337 A16 1.84631 0.00127 0.00000 0.00190 0.00169 1.84800 A17 2.30827 -0.00220 0.00000 -0.00908 -0.00908 2.29919 A18 2.12855 0.00093 0.00000 0.00740 0.00740 2.13595 A19 1.93915 -0.00301 0.00000 0.00122 0.00123 1.94039 A20 1.73716 -0.00141 0.00000 0.00094 0.00137 1.73853 A21 1.72893 0.00098 0.00000 0.01893 0.01858 1.74751 A22 1.58034 -0.00135 0.00000 -0.01838 -0.01828 1.56206 A23 2.08349 -0.00100 0.00000 -0.01952 -0.01922 2.06427 A24 2.10027 0.00117 0.00000 0.02460 0.02339 2.12366 A25 2.03481 0.00057 0.00000 -0.00509 -0.00412 2.03070 A26 1.68535 0.00169 0.00000 0.02817 0.02946 1.71481 A27 1.73679 0.00058 0.00000 -0.01584 -0.01570 1.72108 A28 1.67017 -0.00394 0.00000 0.03668 0.03540 1.70557 A29 2.08774 -0.00338 0.00000 -0.01774 -0.01785 2.06988 A30 2.09223 0.00316 0.00000 -0.00834 -0.01054 2.08168 A31 2.02107 0.00095 0.00000 0.00507 0.00596 2.02703 A32 2.08772 -0.00264 0.00000 -0.03236 -0.03275 2.05496 A33 2.09299 0.00197 0.00000 0.01706 0.01635 2.10934 A34 2.08856 0.00031 0.00000 0.00618 0.00585 2.09441 A35 2.08812 -0.00505 0.00000 -0.01507 -0.01568 2.07245 A36 2.09023 0.00458 0.00000 0.01253 0.01259 2.10282 A37 2.08959 0.00029 0.00000 -0.00271 -0.00253 2.08705 A38 1.91524 0.00201 0.00000 0.01076 0.01108 1.92632 A39 1.86799 0.00090 0.00000 0.01483 0.01636 1.88435 A40 1.95366 0.00095 0.00000 -0.00647 -0.01003 1.94364 A41 1.85325 0.00088 0.00000 0.01598 0.01513 1.86838 A42 1.95047 -0.00302 0.00000 -0.02292 -0.02163 1.92884 A43 1.91874 -0.00158 0.00000 -0.00944 -0.00858 1.91016 A44 1.96176 0.00354 0.00000 0.01253 0.00843 1.97019 A45 1.84833 0.00002 0.00000 -0.00133 -0.00078 1.84755 A46 1.92066 0.00160 0.00000 0.02483 0.02677 1.94743 A47 1.92048 -0.00205 0.00000 -0.03697 -0.03538 1.88510 A48 1.94996 -0.00426 0.00000 -0.01481 -0.01447 1.93550 A49 1.85701 0.00124 0.00000 0.01619 0.01512 1.87213 D1 -0.03323 -0.00110 0.00000 -0.00186 -0.00173 -0.03495 D2 -2.75205 -0.00105 0.00000 -0.00815 -0.00821 -2.76026 D3 1.89231 0.00137 0.00000 0.02139 0.02070 1.91302 D4 3.13453 -0.00171 0.00000 -0.01424 -0.01394 3.12059 D5 0.41571 -0.00166 0.00000 -0.02053 -0.02042 0.39529 D6 -1.22312 0.00076 0.00000 0.00901 0.00849 -1.21462 D7 0.09182 0.00114 0.00000 0.00546 0.00537 0.09718 D8 -3.07304 0.00164 0.00000 0.01618 0.01607 -3.05697 D9 -0.03392 0.00054 0.00000 -0.00192 -0.00203 -0.03596 D10 -2.76347 -0.00062 0.00000 -0.04216 -0.04254 -2.80601 D11 1.63545 0.00283 0.00000 0.04288 0.04286 1.67831 D12 2.65078 0.00116 0.00000 0.00215 0.00232 2.65310 D13 -0.07877 0.00000 0.00000 -0.03809 -0.03819 -0.11695 D14 -1.96304 0.00346 0.00000 0.04695 0.04722 -1.91582 D15 -1.80846 -0.00071 0.00000 -0.02363 -0.02393 -1.83238 D16 1.74519 -0.00187 0.00000 -0.06386 -0.06444 1.68075 D17 -0.13909 0.00159 0.00000 0.02118 0.02097 -0.11812 D18 -0.83529 0.00301 0.00000 0.00968 0.00960 -0.82569 D19 1.28668 0.00007 0.00000 -0.00503 -0.00511 1.28157 D20 -2.94752 0.00022 0.00000 0.00587 0.00623 -2.94129 D21 1.09862 0.00403 0.00000 0.01282 0.01317 1.11179 D22 -3.06259 0.00110 0.00000 -0.00189 -0.00154 -3.06413 D23 -1.01361 0.00125 0.00000 0.00901 0.00980 -1.00381 D24 -2.93574 0.00238 0.00000 0.01225 0.01222 -2.92353 D25 -0.81377 -0.00055 0.00000 -0.00246 -0.00249 -0.81626 D26 1.23521 -0.00040 0.00000 0.00844 0.00884 1.24406 D27 0.08805 0.00034 0.00000 0.00518 0.00523 0.09328 D28 -3.04162 0.00018 0.00000 -0.01722 -0.01706 -3.05867 D29 2.84365 0.00107 0.00000 0.04374 0.04341 2.88706 D30 -0.28601 0.00091 0.00000 0.02133 0.02113 -0.26489 D31 -1.78766 -0.00218 0.00000 0.00370 0.00378 -1.78388 D32 1.36586 -0.00233 0.00000 -0.01871 -0.01850 1.34736 D33 -0.83578 -0.00309 0.00000 -0.03009 -0.02958 -0.86536 D34 -2.96571 -0.00191 0.00000 -0.01540 -0.01527 -2.98098 D35 1.27460 -0.00232 0.00000 -0.00859 -0.00921 1.26539 D36 1.07371 -0.00205 0.00000 -0.01808 -0.01760 1.05611 D37 -1.05623 -0.00087 0.00000 -0.00340 -0.00329 -1.05951 D38 -3.09910 -0.00129 0.00000 0.00341 0.00277 -3.09633 D39 -3.09904 -0.00146 0.00000 -0.01001 -0.01037 -3.10941 D40 1.05422 -0.00028 0.00000 0.00468 0.00394 1.05816 D41 -0.98866 -0.00070 0.00000 0.01149 0.01000 -0.97866 D42 -0.11169 -0.00080 0.00000 -0.00664 -0.00660 -0.11829 D43 3.01949 -0.00069 0.00000 0.01277 0.01295 3.03245 D44 1.06092 0.00066 0.00000 0.02741 0.02812 1.08904 D45 -1.89347 0.00175 0.00000 0.05965 0.05985 -1.83363 D46 2.91318 0.00059 0.00000 0.04406 0.04457 2.95775 D47 -0.04121 0.00168 0.00000 0.07630 0.07630 0.03508 D48 -0.61957 0.00284 0.00000 0.04281 0.04361 -0.57596 D49 2.70922 0.00394 0.00000 0.07506 0.07534 2.78456 D50 0.95164 -0.00003 0.00000 -0.12372 -0.12435 0.82729 D51 2.95539 0.00250 0.00000 -0.09156 -0.09143 2.86396 D52 -1.22440 0.00170 0.00000 -0.09740 -0.09744 -1.32184 D53 2.72120 -0.00234 0.00000 -0.13049 -0.13115 2.59006 D54 -1.55823 0.00019 0.00000 -0.09833 -0.09823 -1.65646 D55 0.54517 -0.00061 0.00000 -0.10416 -0.10424 0.44093 D56 -0.80104 -0.00050 0.00000 -0.13508 -0.13552 -0.93656 D57 1.20271 0.00203 0.00000 -0.10292 -0.10260 1.10011 D58 -2.97708 0.00124 0.00000 -0.10875 -0.10861 -3.08569 D59 -1.19653 0.00218 0.00000 0.02836 0.02784 -1.16868 D60 1.76595 -0.00007 0.00000 -0.02913 -0.02894 1.73701 D61 -3.02696 0.00137 0.00000 0.03444 0.03340 -2.99356 D62 -0.06448 -0.00088 0.00000 -0.02306 -0.02339 -0.08787 D63 0.55654 -0.00072 0.00000 0.08664 0.08478 0.64133 D64 -2.76416 -0.00297 0.00000 0.02914 0.02800 -2.73616 D65 1.21180 -0.00100 0.00000 -0.11010 -0.11075 1.10105 D66 -2.97384 -0.00149 0.00000 -0.14901 -0.14965 -3.12349 D67 -0.97352 0.00074 0.00000 -0.11888 -0.11896 -1.09248 D68 -0.54991 -0.00127 0.00000 -0.16353 -0.16431 -0.71421 D69 1.54764 -0.00175 0.00000 -0.20243 -0.20321 1.34443 D70 -2.73523 0.00048 0.00000 -0.17230 -0.17252 -2.90775 D71 3.01737 -0.00219 0.00000 -0.10782 -0.10846 2.90891 D72 -1.16826 -0.00268 0.00000 -0.14672 -0.14736 -1.31563 D73 0.83205 -0.00045 0.00000 -0.11659 -0.11667 0.71538 D74 0.04659 -0.00186 0.00000 -0.03491 -0.03495 0.01164 D75 3.00106 -0.00249 0.00000 -0.06549 -0.06473 2.93633 D76 -2.91635 0.00022 0.00000 0.02130 0.02019 -2.89615 D77 0.03812 -0.00042 0.00000 -0.00928 -0.00959 0.02853 D78 0.02109 -0.00084 0.00000 0.14754 0.14661 0.16770 D79 -2.03419 -0.00174 0.00000 0.16563 0.16537 -1.86881 D80 2.19029 0.00069 0.00000 0.17856 0.17736 2.36765 D81 -2.13525 -0.00193 0.00000 0.15539 0.15526 -1.97999 D82 2.09266 -0.00283 0.00000 0.17349 0.17402 2.26669 D83 0.03395 -0.00040 0.00000 0.18641 0.18601 0.21996 D84 2.09470 -0.00015 0.00000 0.15577 0.15509 2.24979 D85 0.03942 -0.00105 0.00000 0.17386 0.17385 0.21328 D86 -2.01929 0.00139 0.00000 0.18679 0.18584 -1.83345 Item Value Threshold Converged? Maximum Force 0.032392 0.000450 NO RMS Force 0.003685 0.000300 NO Maximum Displacement 0.322597 0.001800 NO RMS Displacement 0.060431 0.001200 NO Predicted change in Energy=-6.005559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362415 1.088316 0.135327 2 6 0 0.299688 0.716170 -0.837932 3 6 0 0.261391 -0.655725 -0.912024 4 6 0 1.318264 -1.203322 -0.038388 5 8 0 1.872996 -0.104445 0.626351 6 1 0 -0.000477 1.406917 -1.593393 7 1 0 -0.164775 -1.237505 -1.694185 8 8 0 1.752691 2.155723 0.493948 9 8 0 1.694315 -2.318192 0.148112 10 6 0 -1.400185 -1.309162 0.518447 11 6 0 -1.395343 1.396110 0.396811 12 6 0 -1.019930 0.808145 1.590154 13 6 0 -1.028309 -0.579927 1.658199 14 1 0 -1.241059 -2.372569 0.519830 15 1 0 -1.263105 2.456115 0.281832 16 1 0 -0.531939 1.379699 2.355484 17 1 0 -0.567548 -1.071988 2.492689 18 6 0 -2.434594 -0.782806 -0.463899 19 1 0 -2.212080 -1.126081 -1.464630 20 1 0 -3.398276 -1.200604 -0.191105 21 6 0 -2.513638 0.765657 -0.425449 22 1 0 -3.437964 1.042032 0.070271 23 1 0 -2.551167 1.175753 -1.427791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.313196 1.374428 0.000000 4 C 2.298636 2.315430 1.476510 0.000000 5 O 1.387255 2.300616 2.295163 1.398976 0.000000 6 H 2.224287 1.066747 2.187997 3.312169 3.274351 7 H 3.329995 2.183058 1.063890 2.223115 3.289562 8 O 1.191756 2.440786 3.479220 3.428599 2.267237 9 O 3.422663 3.482043 2.437408 1.191274 2.271853 10 C 3.677857 2.971751 2.287807 2.776910 3.489512 11 C 2.787174 2.204550 2.944121 3.782870 3.603664 12 C 2.805456 2.765041 3.169478 3.487878 3.182884 13 C 3.289032 3.110324 2.876651 2.961998 3.115825 14 H 4.347832 3.709141 2.693532 2.868602 3.853968 15 H 2.964067 2.592991 3.665096 4.489709 4.063286 16 H 2.933015 3.365974 3.930512 3.978174 3.313049 17 H 3.734812 3.878485 3.528807 3.159095 3.221119 18 C 4.275213 3.140562 2.735928 3.800242 4.494902 19 H 4.498936 3.177360 2.577725 3.808341 4.701466 20 H 5.292437 4.215133 3.769586 4.719012 5.445742 21 C 3.929677 2.843835 3.155610 4.325525 4.594118 22 H 4.801043 3.860189 4.187184 5.260715 5.461678 23 H 4.215104 2.947291 3.395705 4.750045 5.042977 6 7 8 9 10 6 H 0.000000 7 H 2.651437 0.000000 8 O 2.826889 4.469743 0.000000 9 O 4.447651 2.831636 4.487642 0.000000 10 C 3.714314 2.535175 4.684725 3.275854 0.000000 11 C 2.430367 3.580851 3.239840 4.837756 2.708009 12 C 3.395995 3.962683 3.271858 4.384130 2.403359 13 C 3.946750 3.523717 4.071022 3.565756 1.403250 14 H 4.504360 2.710834 5.428502 2.959317 1.075247 15 H 2.492291 4.330566 3.038133 5.617672 3.775194 16 H 3.984573 4.835740 3.047468 4.847999 3.370241 17 H 4.812754 4.209458 4.449336 3.487992 2.155729 18 C 3.463462 2.621533 5.204400 4.447456 1.520544 19 H 3.365092 2.063145 5.506875 4.391126 2.150647 20 H 4.506730 3.565970 6.186008 5.224802 2.123115 21 C 2.844519 3.337590 4.580299 5.248426 2.536847 22 H 3.836305 4.361578 5.325665 6.134938 3.143488 23 H 2.566491 3.404357 4.814209 5.719724 3.359673 11 12 13 14 15 11 C 0.000000 12 C 1.382282 0.000000 13 C 2.372875 1.389764 0.000000 14 H 3.773841 3.363247 2.134177 0.000000 15 H 1.074392 2.118171 3.341717 4.834596 0.000000 16 H 2.140592 1.072631 2.138392 4.236978 2.448123 17 H 3.342074 2.134038 1.072753 2.457092 4.221280 18 C 2.562916 2.958299 2.553839 2.218015 3.524076 19 H 3.239362 3.807119 3.384030 2.536670 4.096683 20 H 3.331713 3.586710 3.069513 2.555878 4.260777 21 C 1.524522 2.509108 2.891088 3.515888 2.218497 22 H 2.098642 2.865596 3.310394 4.085094 2.602768 23 H 2.171096 3.404088 3.863269 4.254433 2.494242 16 17 18 19 20 16 H 0.000000 17 H 2.455781 0.000000 18 C 4.030563 3.508689 0.000000 19 H 4.867758 4.285765 1.081117 0.000000 20 H 4.621576 3.902860 1.085198 1.741976 0.000000 21 C 3.469548 3.959764 1.550956 2.179337 2.168798 22 H 3.712304 4.310044 2.149912 2.925650 2.258165 23 H 4.293255 4.935306 2.186009 2.326968 2.809637 21 22 23 21 C 0.000000 22 H 1.084665 0.000000 23 H 1.083641 1.745990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.419456 1.160381 -0.238423 2 6 0 0.339641 0.642232 -1.121959 3 6 0 0.379715 -0.730679 -1.071313 4 6 0 1.504005 -1.136449 -0.204477 5 8 0 2.020708 0.047829 0.331841 6 1 0 -0.033378 1.242974 -1.920655 7 1 0 -0.044552 -1.404537 -1.776845 8 8 0 1.760789 2.276150 0.004134 9 8 0 1.953306 -2.206982 0.062397 10 6 0 -1.176754 -1.340599 0.490564 11 6 0 -1.337832 1.338159 0.127764 12 6 0 -0.876948 0.884013 1.349256 13 6 0 -0.799936 -0.490262 1.541299 14 1 0 -0.954849 -2.388960 0.579188 15 1 0 -1.273868 2.388784 -0.087673 16 1 0 -0.391145 1.549571 2.035963 17 1 0 -0.275137 -0.877332 2.393098 18 6 0 -2.282078 -0.964700 -0.483611 19 1 0 -2.083024 -1.385702 -1.459289 20 1 0 -3.206558 -1.408225 -0.128258 21 6 0 -2.451201 0.574004 -0.579797 22 1 0 -3.368021 0.843315 -0.066561 23 1 0 -2.556296 0.887522 -1.611756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268040 0.8889295 0.6716389 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.3700573403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.008841 -0.002138 -0.008853 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606161176 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566261 0.000038085 -0.003297176 2 6 -0.003887618 0.000211667 0.001169266 3 6 -0.001240192 0.001738292 0.006563234 4 6 -0.001521512 0.002314658 0.000258998 5 8 0.000537907 -0.001010104 0.002604149 6 1 -0.000934114 -0.000520694 0.000285122 7 1 0.002319281 -0.000712612 0.000350304 8 8 0.000997175 -0.000187068 -0.000301526 9 8 0.000823581 -0.000386987 0.000080789 10 6 0.009883419 0.009328639 0.017581945 11 6 0.001078300 0.002206717 0.003692563 12 6 -0.001770624 -0.000144555 -0.009285411 13 6 -0.009209026 -0.015353721 -0.021351053 14 1 0.000966776 0.000995534 -0.000686468 15 1 0.000608097 -0.000160645 -0.000315398 16 1 -0.000073742 0.000402219 -0.001458785 17 1 0.000333342 -0.001627624 -0.002319695 18 6 0.002321789 -0.000582689 0.001966984 19 1 -0.002825817 -0.002046062 0.001355719 20 1 0.000155145 0.000827159 0.000608466 21 6 0.000642558 0.002014195 0.001733989 22 1 -0.000321223 0.002093796 -0.000939155 23 1 0.001682759 0.000561800 0.001703139 ------------------------------------------------------------------- Cartesian Forces: Max 0.021351053 RMS 0.004719014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027431788 RMS 0.002678414 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 25 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 --- -0.08262 -0.00225 0.00506 0.01089 0.01496 Eigenvalues --- 0.01672 0.01863 0.02221 0.02298 0.02729 Eigenvalues --- 0.02901 0.03097 0.03444 0.04085 0.04484 Eigenvalues --- 0.04759 0.04926 0.05315 0.06054 0.06854 Eigenvalues --- 0.07133 0.07383 0.07711 0.07857 0.08249 Eigenvalues --- 0.08941 0.09035 0.09724 0.11141 0.11766 Eigenvalues --- 0.12727 0.13001 0.13972 0.14610 0.15620 Eigenvalues --- 0.15696 0.18823 0.20263 0.24070 0.24230 Eigenvalues --- 0.25010 0.25882 0.27218 0.29148 0.29403 Eigenvalues --- 0.30317 0.34789 0.35513 0.35540 0.35785 Eigenvalues --- 0.35803 0.35811 0.35845 0.36027 0.36045 Eigenvalues --- 0.37072 0.37124 0.38379 0.44430 0.58577 Eigenvalues --- 0.65405 1.10363 1.146491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53248 0.48628 0.27812 -0.18771 -0.16731 D49 D63 D10 D29 D48 1 0.15642 -0.13905 -0.12461 0.12357 0.12122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00331 -0.00549 0.00090 -0.08262 2 R2 0.07119 0.02716 -0.00097 -0.00225 3 R3 -0.00041 0.00470 0.00285 0.00506 4 R4 0.01256 -0.18771 0.00091 0.01089 5 R5 0.00254 -0.00270 0.00012 0.01496 6 R6 -0.32939 0.53248 0.00196 0.01672 7 R7 0.00167 -0.00305 0.00173 0.01863 8 R8 0.00302 -0.00296 0.00126 0.02221 9 R9 -0.32773 0.48628 -0.00115 0.02298 10 R10 0.06648 0.02033 -0.00095 0.02729 11 R11 -0.00032 0.00536 -0.00070 0.02901 12 R12 0.01964 -0.10115 -0.00086 0.03097 13 R13 0.00076 -0.00457 0.00010 0.03444 14 R14 0.00791 0.00697 -0.00019 0.04085 15 R15 0.01816 -0.10782 -0.00052 0.04484 16 R16 0.00091 -0.00388 -0.00033 0.04759 17 R17 0.00653 0.00651 0.00019 0.04926 18 R18 -0.25606 0.27812 -0.00186 0.05315 19 R19 -0.00028 0.00598 0.00210 0.06054 20 R20 -0.00030 0.00600 0.00043 0.06854 21 R21 0.00049 0.00273 -0.00020 0.07133 22 R22 -0.00061 0.00308 -0.00124 0.07383 23 R23 -0.26184 0.00371 -0.00039 0.07711 24 R24 -0.00052 0.00347 0.00219 0.07857 25 R25 0.00007 0.00249 -0.00022 0.08249 26 A1 -0.06781 -0.01378 -0.00280 0.08941 27 A2 0.00598 0.00758 -0.00162 0.09035 28 A3 0.06044 0.00578 -0.00051 0.09724 29 A4 0.02909 0.03332 -0.00218 0.11141 30 A5 -0.13922 -0.01041 0.00049 0.11766 31 A6 0.06648 -0.04203 -0.00382 0.12727 32 A7 0.05305 0.03044 0.00516 0.13001 33 A8 0.01656 0.00483 -0.00161 0.13972 34 A9 0.02691 -0.08099 -0.00132 0.14610 35 A10 0.03584 0.03120 0.00028 0.15620 36 A11 0.05499 0.02651 -0.00188 0.15696 37 A12 0.03543 0.01263 0.00538 0.18823 38 A13 -0.14112 -0.01446 0.00291 0.20263 39 A14 0.06347 -0.04582 0.00231 0.24070 40 A15 0.01976 -0.08154 0.00931 0.24230 41 A16 -0.07188 -0.01146 -0.00129 0.25010 42 A17 0.00718 0.00259 -0.00204 0.25882 43 A18 0.06373 0.00863 0.00062 0.27218 44 A19 0.04915 -0.03869 0.00903 0.29148 45 A20 0.00178 -0.04415 -0.00148 0.29403 46 A21 0.04414 -0.03238 -0.00029 0.30317 47 A22 0.04185 -0.06684 0.01626 0.34789 48 A23 0.05511 0.00458 -0.00059 0.35513 49 A24 -0.16126 0.02333 0.00097 0.35540 50 A25 0.07039 0.02740 -0.00065 0.35785 51 A26 0.01932 -0.05583 -0.00049 0.35803 52 A27 0.03684 -0.02114 0.00047 0.35811 53 A28 0.02763 -0.07812 0.00156 0.35845 54 A29 0.05285 0.00768 -0.00099 0.36027 55 A30 -0.15552 0.03763 0.00076 0.36045 56 A31 0.06250 0.02927 0.00116 0.37072 57 A32 0.05507 0.00185 0.00025 0.37124 58 A33 -0.01081 0.00728 0.00944 0.38379 59 A34 -0.04444 -0.01467 -0.02155 0.44430 60 A35 0.05879 0.00260 -0.00041 0.58577 61 A36 -0.01021 0.00747 0.00010 0.65405 62 A37 -0.04836 -0.01647 0.00037 1.10363 63 A38 -0.00065 0.00983 0.00041 1.14649 64 A39 -0.00277 -0.01111 0.000001000.00000 65 A40 0.05479 0.03091 0.000001000.00000 66 A41 0.00065 -0.00731 0.000001000.00000 67 A42 -0.04111 -0.01440 0.000001000.00000 68 A43 -0.01236 -0.00961 0.000001000.00000 69 A44 0.05236 0.03728 0.000001000.00000 70 A45 0.00462 -0.01388 0.000001000.00000 71 A46 -0.00530 0.01046 0.000001000.00000 72 A47 -0.00836 -0.01510 0.000001000.00000 73 A48 -0.04312 -0.01284 0.000001000.00000 74 A49 -0.00042 -0.00937 0.000001000.00000 75 D1 -0.12651 0.00500 0.000001000.00000 76 D2 -0.02373 -0.11816 0.000001000.00000 77 D3 -0.07599 0.00200 0.000001000.00000 78 D4 -0.01181 0.03925 0.000001000.00000 79 D5 0.09097 -0.08392 0.000001000.00000 80 D6 0.03871 0.03625 0.000001000.00000 81 D7 0.21109 -0.00819 0.000001000.00000 82 D8 0.10739 -0.03899 0.000001000.00000 83 D9 0.00207 -0.00348 0.000001000.00000 84 D10 0.17875 -0.12461 0.000001000.00000 85 D11 0.09771 -0.03896 0.000001000.00000 86 D12 -0.16962 0.11791 0.000001000.00000 87 D13 0.00707 -0.00322 0.000001000.00000 88 D14 -0.07397 0.08243 0.000001000.00000 89 D15 -0.09182 0.02817 0.000001000.00000 90 D16 0.08487 -0.09296 0.000001000.00000 91 D17 0.00383 -0.00731 0.000001000.00000 92 D18 -0.15154 0.01114 0.000001000.00000 93 D19 -0.08176 -0.00096 0.000001000.00000 94 D20 -0.00150 0.00542 0.000001000.00000 95 D21 -0.08958 0.03161 0.000001000.00000 96 D22 -0.01980 0.01951 0.000001000.00000 97 D23 0.06046 0.02589 0.000001000.00000 98 D24 -0.01705 0.03231 0.000001000.00000 99 D25 0.05273 0.02020 0.000001000.00000 100 D26 0.13299 0.02659 0.000001000.00000 101 D27 0.11863 0.00053 0.000001000.00000 102 D28 0.00839 -0.02563 0.000001000.00000 103 D29 0.00011 0.12357 0.000001000.00000 104 D30 -0.11013 0.09741 0.000001000.00000 105 D31 0.05217 -0.00090 0.000001000.00000 106 D32 -0.05807 -0.02707 0.000001000.00000 107 D33 0.06882 -0.00298 0.000001000.00000 108 D34 -0.00372 0.01582 0.000001000.00000 109 D35 -0.08715 0.00357 0.000001000.00000 110 D36 0.13186 0.01716 0.000001000.00000 111 D37 0.05932 0.03597 0.000001000.00000 112 D38 -0.02412 0.02371 0.000001000.00000 113 D39 -0.00572 -0.00405 0.000001000.00000 114 D40 -0.07826 0.01476 0.000001000.00000 115 D41 -0.16169 0.00250 0.000001000.00000 116 D42 -0.20791 0.00777 0.000001000.00000 117 D43 -0.11019 0.03092 0.000001000.00000 118 D44 -0.06174 0.01848 0.000001000.00000 119 D45 -0.05688 0.05367 0.000001000.00000 120 D46 0.01056 -0.04549 0.000001000.00000 121 D47 0.01543 -0.01030 0.000001000.00000 122 D48 -0.07614 0.12122 0.000001000.00000 123 D49 -0.07128 0.15642 0.000001000.00000 124 D50 0.04933 -0.00840 0.000001000.00000 125 D51 0.04815 -0.01819 0.000001000.00000 126 D52 0.06417 -0.01852 0.000001000.00000 127 D53 0.05976 -0.09981 0.000001000.00000 128 D54 0.05859 -0.10961 0.000001000.00000 129 D55 0.07461 -0.10994 0.000001000.00000 130 D56 -0.02732 0.05906 0.000001000.00000 131 D57 -0.02850 0.04927 0.000001000.00000 132 D58 -0.01248 0.04894 0.000001000.00000 133 D59 0.06242 -0.02333 0.000001000.00000 134 D60 0.05575 -0.05159 0.000001000.00000 135 D61 -0.00790 0.03283 0.000001000.00000 136 D62 -0.01457 0.00457 0.000001000.00000 137 D63 0.06242 -0.13905 0.000001000.00000 138 D64 0.05575 -0.16731 0.000001000.00000 139 D65 -0.04674 0.01252 0.000001000.00000 140 D66 -0.02543 0.00578 0.000001000.00000 141 D67 -0.02595 -0.00810 0.000001000.00000 142 D68 -0.04295 0.11564 0.000001000.00000 143 D69 -0.02164 0.10890 0.000001000.00000 144 D70 -0.02216 0.09503 0.000001000.00000 145 D71 0.02637 -0.04611 0.000001000.00000 146 D72 0.04768 -0.05284 0.000001000.00000 147 D73 0.04716 -0.06672 0.000001000.00000 148 D74 -0.00776 0.01526 0.000001000.00000 149 D75 -0.00785 -0.01658 0.000001000.00000 150 D76 -0.00573 0.04021 0.000001000.00000 151 D77 -0.00582 0.00837 0.000001000.00000 152 D78 -0.01115 0.00219 0.000001000.00000 153 D79 -0.04167 0.00738 0.000001000.00000 154 D80 -0.01191 0.03495 0.000001000.00000 155 D81 -0.01952 -0.02186 0.000001000.00000 156 D82 -0.05005 -0.01667 0.000001000.00000 157 D83 -0.02029 0.01090 0.000001000.00000 158 D84 0.01163 0.00147 0.000001000.00000 159 D85 -0.01889 0.00666 0.000001000.00000 160 D86 0.01086 0.03423 0.000001000.00000 RFO step: Lambda0=9.822190422D-06 Lambda=-5.25172089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06388268 RMS(Int)= 0.00230708 Iteration 2 RMS(Cart)= 0.00277598 RMS(Int)= 0.00071267 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00071267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81253 -0.00039 0.00000 -0.01169 -0.01193 2.80060 R2 2.62153 0.00056 0.00000 0.01094 0.01112 2.63265 R3 2.25209 0.00007 0.00000 -0.00048 -0.00048 2.25162 R4 2.59729 -0.00148 0.00000 0.00076 0.00042 2.59771 R5 2.01586 -0.00028 0.00000 -0.00154 -0.00154 2.01432 R6 4.16600 -0.00397 0.00000 0.04794 0.04785 4.21384 R7 2.79020 -0.00005 0.00000 0.00499 0.00503 2.79523 R8 2.01046 -0.00080 0.00000 0.00255 0.00255 2.01301 R9 4.32333 -0.00345 0.00000 -0.09150 -0.09143 4.23190 R10 2.64368 -0.00077 0.00000 -0.00676 -0.00640 2.63728 R11 2.25118 0.00063 0.00000 0.00070 0.00070 2.25188 R12 2.65176 -0.02743 0.00000 -0.03281 -0.03323 2.61853 R13 2.03192 -0.00084 0.00000 -0.00192 -0.00192 2.03000 R14 2.87341 -0.00015 0.00000 -0.00392 -0.00361 2.86981 R15 2.61214 -0.00867 0.00000 -0.01558 -0.01560 2.59654 R16 2.03031 -0.00005 0.00000 -0.00081 -0.00081 2.02950 R17 2.88093 -0.00462 0.00000 -0.00808 -0.00803 2.87290 R18 2.62627 0.00443 0.00000 -0.00179 -0.00224 2.62403 R19 2.02698 -0.00086 0.00000 -0.00036 -0.00036 2.02662 R20 2.02721 -0.00091 0.00000 -0.00011 -0.00011 2.02710 R21 2.04301 -0.00119 0.00000 0.00126 0.00126 2.04427 R22 2.05073 -0.00030 0.00000 -0.00004 -0.00004 2.05069 R23 2.93088 0.00361 0.00000 0.01059 0.01108 2.94196 R24 2.04972 0.00038 0.00000 0.00134 0.00134 2.05106 R25 2.04778 -0.00142 0.00000 -0.00221 -0.00221 2.04558 A1 1.85384 0.00132 0.00000 -0.00047 -0.00134 1.85249 A2 2.28441 -0.00004 0.00000 0.00676 0.00719 2.29160 A3 2.14486 -0.00129 0.00000 -0.00635 -0.00592 2.13893 A4 1.88045 -0.00084 0.00000 0.00514 0.00534 1.88579 A5 2.09684 -0.00021 0.00000 0.00259 0.00275 2.09959 A6 1.67663 0.00071 0.00000 -0.01182 -0.01131 1.66532 A7 2.21469 0.00089 0.00000 0.00058 0.00003 2.21472 A8 1.89297 -0.00029 0.00000 -0.01530 -0.01639 1.87657 A9 1.55138 -0.00002 0.00000 0.00725 0.00788 1.55926 A10 1.89478 0.00043 0.00000 -0.00707 -0.00725 1.88753 A11 2.21009 -0.00024 0.00000 0.00178 0.00090 2.21099 A12 1.84587 0.00082 0.00000 0.03022 0.02920 1.87507 A13 2.11639 -0.00030 0.00000 -0.01078 -0.01076 2.10563 A14 1.61478 -0.00071 0.00000 0.01188 0.01284 1.62762 A15 1.58337 0.00008 0.00000 0.00058 0.00072 1.58409 A16 1.84800 0.00077 0.00000 0.00420 0.00374 1.85173 A17 2.29919 0.00015 0.00000 -0.00523 -0.00500 2.29419 A18 2.13595 -0.00092 0.00000 0.00104 0.00127 2.13722 A19 1.94039 -0.00173 0.00000 -0.00733 -0.00767 1.93271 A20 1.73853 -0.00246 0.00000 -0.01948 -0.01849 1.72005 A21 1.74751 0.00006 0.00000 -0.02747 -0.02706 1.72045 A22 1.56206 0.00276 0.00000 0.05226 0.05103 1.61308 A23 2.06427 0.00002 0.00000 0.01515 0.01453 2.07880 A24 2.12366 -0.00101 0.00000 -0.02011 -0.02070 2.10296 A25 2.03070 0.00089 0.00000 0.00253 0.00384 2.03454 A26 1.71481 -0.00433 0.00000 -0.01748 -0.01644 1.69837 A27 1.72108 -0.00037 0.00000 0.00391 0.00438 1.72546 A28 1.70557 0.00418 0.00000 -0.05568 -0.05658 1.64899 A29 2.06988 0.00331 0.00000 0.00876 0.00788 2.07777 A30 2.08168 -0.00300 0.00000 0.02181 0.01968 2.10137 A31 2.02703 -0.00002 0.00000 0.00263 0.00288 2.02991 A32 2.05496 0.00117 0.00000 0.01769 0.01749 2.07245 A33 2.10934 -0.00173 0.00000 -0.01177 -0.01175 2.09759 A34 2.09441 0.00050 0.00000 -0.00756 -0.00738 2.08703 A35 2.07245 0.00374 0.00000 0.00407 0.00330 2.07575 A36 2.10282 -0.00437 0.00000 -0.00440 -0.00423 2.09859 A37 2.08705 0.00053 0.00000 -0.00640 -0.00632 2.08074 A38 1.92632 -0.00005 0.00000 0.00174 0.00246 1.92878 A39 1.88435 -0.00016 0.00000 -0.01180 -0.01059 1.87376 A40 1.94364 0.00033 0.00000 0.01733 0.01399 1.95762 A41 1.86838 -0.00061 0.00000 -0.00558 -0.00610 1.86228 A42 1.92884 0.00033 0.00000 0.00259 0.00333 1.93217 A43 1.91016 0.00011 0.00000 -0.00567 -0.00451 1.90565 A44 1.97019 -0.00154 0.00000 0.00281 -0.00097 1.96923 A45 1.84755 0.00005 0.00000 0.01564 0.01632 1.86387 A46 1.94743 -0.00082 0.00000 -0.01622 -0.01479 1.93264 A47 1.88510 0.00124 0.00000 0.01286 0.01419 1.89929 A48 1.93550 0.00162 0.00000 -0.00354 -0.00292 1.93258 A49 1.87213 -0.00051 0.00000 -0.01024 -0.01069 1.86144 D1 -0.03495 -0.00079 0.00000 -0.04629 -0.04622 -0.08117 D2 -2.76026 -0.00066 0.00000 -0.06425 -0.06409 -2.82435 D3 1.91302 -0.00103 0.00000 -0.06610 -0.06697 1.84605 D4 3.12059 -0.00038 0.00000 -0.04091 -0.04074 3.07986 D5 0.39529 -0.00025 0.00000 -0.05887 -0.05861 0.33667 D6 -1.21462 -0.00062 0.00000 -0.06072 -0.06149 -1.27611 D7 0.09718 0.00068 0.00000 0.05662 0.05626 0.15344 D8 -3.05697 0.00033 0.00000 0.05190 0.05151 -3.00547 D9 -0.03596 0.00053 0.00000 0.01966 0.01976 -0.01620 D10 -2.80601 0.00087 0.00000 0.06856 0.06856 -2.73745 D11 1.67831 0.00020 0.00000 0.04193 0.04263 1.72094 D12 2.65310 0.00001 0.00000 0.03993 0.04013 2.69322 D13 -0.11695 0.00036 0.00000 0.08883 0.08893 -0.02803 D14 -1.91582 -0.00031 0.00000 0.06219 0.06300 -1.85282 D15 -1.83238 0.00020 0.00000 0.03707 0.03693 -1.79546 D16 1.68075 0.00054 0.00000 0.08597 0.08573 1.76648 D17 -0.11812 -0.00013 0.00000 0.05934 0.05980 -0.05832 D18 -0.82569 -0.00287 0.00000 -0.06814 -0.06743 -0.89312 D19 1.28157 -0.00065 0.00000 -0.06257 -0.06240 1.21918 D20 -2.94129 0.00027 0.00000 -0.07250 -0.07156 -3.01286 D21 1.11179 -0.00357 0.00000 -0.07099 -0.06985 1.04195 D22 -3.06413 -0.00135 0.00000 -0.06542 -0.06481 -3.12894 D23 -1.00381 -0.00043 0.00000 -0.07535 -0.07398 -1.07779 D24 -2.92353 -0.00269 0.00000 -0.07109 -0.07058 -2.99410 D25 -0.81626 -0.00047 0.00000 -0.06552 -0.06555 -0.88180 D26 1.24406 0.00045 0.00000 -0.07545 -0.07471 1.16935 D27 0.09328 -0.00002 0.00000 0.01433 0.01431 0.10758 D28 -3.05867 0.00038 0.00000 0.01494 0.01473 -3.04394 D29 2.88706 -0.00033 0.00000 -0.02832 -0.02810 2.85896 D30 -0.26489 0.00007 0.00000 -0.02771 -0.02767 -0.29256 D31 -1.78388 -0.00070 0.00000 -0.02115 -0.02035 -1.80423 D32 1.34736 -0.00030 0.00000 -0.02054 -0.01992 1.32744 D33 -0.86536 -0.00105 0.00000 -0.05759 -0.05801 -0.92337 D34 -2.98098 -0.00033 0.00000 -0.05919 -0.06019 -3.04118 D35 1.26539 -0.00178 0.00000 -0.06979 -0.07120 1.19419 D36 1.05611 -0.00070 0.00000 -0.05672 -0.05660 0.99951 D37 -1.05951 0.00002 0.00000 -0.05831 -0.05878 -1.11830 D38 -3.09633 -0.00142 0.00000 -0.06891 -0.06978 3.11707 D39 -3.10941 -0.00102 0.00000 -0.06699 -0.06676 3.10702 D40 1.05816 -0.00030 0.00000 -0.06859 -0.06894 0.98922 D41 -0.97866 -0.00175 0.00000 -0.07918 -0.07994 -1.05860 D42 -0.11829 -0.00033 0.00000 -0.04514 -0.04478 -0.16308 D43 3.03245 -0.00069 0.00000 -0.04562 -0.04511 2.98733 D44 1.08904 0.00085 0.00000 0.02470 0.02414 1.11318 D45 -1.83363 0.00126 0.00000 0.06029 0.05959 -1.77403 D46 2.95775 -0.00058 0.00000 -0.01466 -0.01461 2.94315 D47 0.03508 -0.00017 0.00000 0.02092 0.02085 0.05594 D48 -0.57596 -0.00066 0.00000 -0.02088 -0.02025 -0.59621 D49 2.78456 -0.00025 0.00000 0.01471 0.01520 2.79976 D50 0.82729 0.00256 0.00000 0.10865 0.10873 0.93602 D51 2.86396 0.00172 0.00000 0.09610 0.09669 2.96065 D52 -1.32184 0.00195 0.00000 0.09200 0.09267 -1.22916 D53 2.59006 0.00128 0.00000 0.11620 0.11570 2.70576 D54 -1.65646 0.00043 0.00000 0.10364 0.10366 -1.55280 D55 0.44093 0.00067 0.00000 0.09954 0.09965 0.54057 D56 -0.93656 0.00103 0.00000 0.11290 0.11265 -0.82391 D57 1.10011 0.00018 0.00000 0.10034 0.10060 1.20071 D58 -3.08569 0.00041 0.00000 0.09624 0.09659 -2.98910 D59 -1.16868 -0.00104 0.00000 0.01570 0.01622 -1.15246 D60 1.73701 -0.00125 0.00000 0.00700 0.00762 1.74464 D61 -2.99356 0.00103 0.00000 0.01906 0.01876 -2.97480 D62 -0.08787 0.00082 0.00000 0.01036 0.01017 -0.07770 D63 0.64133 0.00039 0.00000 -0.05455 -0.05565 0.58567 D64 -2.73616 0.00018 0.00000 -0.06325 -0.06425 -2.80041 D65 1.10105 -0.00140 0.00000 0.09339 0.09226 1.19331 D66 -3.12349 -0.00070 0.00000 0.12037 0.11954 -3.00395 D67 -1.09248 -0.00170 0.00000 0.10895 0.10857 -0.98392 D68 -0.71421 0.00199 0.00000 0.14196 0.14156 -0.57265 D69 1.34443 0.00269 0.00000 0.16895 0.16884 1.51327 D70 -2.90775 0.00169 0.00000 0.15753 0.15787 -2.74988 D71 2.90891 0.00043 0.00000 0.06860 0.06790 2.97681 D72 -1.31563 0.00112 0.00000 0.09558 0.09518 -1.22045 D73 0.71538 0.00013 0.00000 0.08416 0.08420 0.79958 D74 0.01164 0.00029 0.00000 0.00216 0.00187 0.01351 D75 2.93633 -0.00075 0.00000 -0.03286 -0.03297 2.90335 D76 -2.89615 0.00082 0.00000 0.01142 0.01105 -2.88510 D77 0.02853 -0.00022 0.00000 -0.02360 -0.02379 0.00475 D78 0.16770 0.00012 0.00000 -0.14586 -0.14622 0.02148 D79 -1.86881 0.00016 0.00000 -0.17488 -0.17505 -2.04386 D80 2.36765 -0.00088 0.00000 -0.16818 -0.16891 2.19874 D81 -1.97999 -0.00027 0.00000 -0.16208 -0.16183 -2.14181 D82 2.26669 -0.00024 0.00000 -0.19110 -0.19065 2.07603 D83 0.21996 -0.00128 0.00000 -0.18440 -0.18451 0.03545 D84 2.24979 0.00020 0.00000 -0.15336 -0.15362 2.09617 D85 0.21328 0.00024 0.00000 -0.18237 -0.18244 0.03084 D86 -1.83345 -0.00080 0.00000 -0.17568 -0.17630 -2.00975 Item Value Threshold Converged? Maximum Force 0.027432 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.278057 0.001800 NO RMS Displacement 0.063614 0.001200 NO Predicted change in Energy=-4.139200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348595 1.128941 0.097654 2 6 0 0.281687 0.714205 -0.843655 3 6 0 0.252983 -0.659758 -0.876283 4 6 0 1.312964 -1.164211 0.023670 5 8 0 1.839299 -0.043637 0.667834 6 1 0 -0.049892 1.379517 -1.607611 7 1 0 -0.127737 -1.269784 -1.662196 8 8 0 1.761240 2.206966 0.393062 9 8 0 1.706355 -2.268478 0.237811 10 6 0 -1.396579 -1.328838 0.482502 11 6 0 -1.409039 1.390569 0.443316 12 6 0 -1.018316 0.751652 1.595303 13 6 0 -1.018558 -0.636673 1.621832 14 1 0 -1.224737 -2.388102 0.433491 15 1 0 -1.265297 2.451691 0.361134 16 1 0 -0.512265 1.295804 2.368567 17 1 0 -0.514509 -1.145203 2.420586 18 6 0 -2.468088 -0.771204 -0.437914 19 1 0 -2.344568 -1.157147 -1.440933 20 1 0 -3.425047 -1.135983 -0.079059 21 6 0 -2.484052 0.785517 -0.445217 22 1 0 -3.439047 1.127715 -0.059312 23 1 0 -2.404025 1.164753 -1.455923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482012 0.000000 3 C 2.312653 1.374651 0.000000 4 C 2.294622 2.311760 1.479172 0.000000 5 O 1.393138 2.298930 2.297890 1.395587 0.000000 6 H 2.219568 1.065933 2.187514 3.314968 3.282082 7 H 3.321221 2.184915 1.065241 2.220115 3.286595 8 O 1.191504 2.438623 3.479107 3.420853 2.268657 9 O 3.419077 3.477879 2.437514 1.191644 2.269914 10 C 3.704695 2.957921 2.239423 2.753044 3.486688 11 C 2.791501 2.229870 2.950848 3.756635 3.557957 12 C 2.826229 2.764042 3.117213 3.402268 3.107836 13 C 3.323240 3.097441 2.803200 2.875485 3.070692 14 H 4.370860 3.677598 2.624183 2.847067 3.865197 15 H 2.941347 2.619835 3.676614 4.453770 3.994902 16 H 2.940695 3.359611 3.865084 3.857677 3.196317 17 H 3.746852 3.840130 3.419656 3.014170 3.134645 18 C 4.297028 3.151560 2.758408 3.829343 4.506175 19 H 4.607917 3.279621 2.704347 3.939880 4.815760 20 H 5.286659 4.212800 3.793450 4.739209 5.428113 21 C 3.886107 2.795201 3.125059 4.294022 4.540676 22 H 4.790214 3.824924 4.182533 5.276497 5.455432 23 H 4.061655 2.791222 3.274831 4.629177 4.896565 6 7 8 9 10 6 H 0.000000 7 H 2.651007 0.000000 8 O 2.822688 4.458712 0.000000 9 O 4.449478 2.823351 4.478472 0.000000 10 C 3.676591 2.492624 4.741490 3.251306 0.000000 11 C 2.460427 3.626624 3.274096 4.810045 2.719718 12 C 3.404513 3.935814 3.359949 4.288100 2.389529 13 C 3.928439 3.461103 4.162143 3.464600 1.385665 14 H 4.443119 2.616476 5.480177 2.940051 1.074230 15 H 2.550044 4.386033 3.036584 5.579061 3.784755 16 H 4.003846 4.793449 3.146690 4.708131 3.350821 17 H 4.776657 4.102953 4.530665 3.310360 2.137274 18 C 3.441142 2.687878 5.239011 4.486023 1.518635 19 H 3.424614 2.230691 5.615911 4.523628 2.151223 20 H 4.478379 3.660120 6.188359 5.264431 2.113582 21 C 2.762087 3.355223 4.554749 5.230002 2.552207 22 H 3.734568 4.391129 5.330329 6.172322 3.240354 23 H 2.368771 3.339313 4.674868 5.617031 3.315183 11 12 13 14 15 11 C 0.000000 12 C 1.374028 0.000000 13 C 2.377201 1.388578 0.000000 14 H 3.783176 3.354172 2.126539 0.000000 15 H 1.073963 2.115255 3.344881 4.840504 0.000000 16 H 2.125976 1.072440 2.132700 4.221765 2.435758 17 H 3.337652 2.129079 1.072696 2.449034 4.212206 18 C 2.563477 2.924876 2.522259 2.218023 3.531605 19 H 3.304008 3.823766 3.377829 2.506539 4.175642 20 H 3.274237 3.486977 2.988902 2.582997 4.210664 21 C 1.520274 2.512618 2.905682 3.525600 2.216236 22 H 2.107761 2.956198 3.434833 4.184135 2.579705 23 H 2.155945 3.376510 3.825864 4.193254 2.500922 16 17 18 19 20 16 H 0.000000 17 H 2.441562 0.000000 18 C 3.996761 3.482438 0.000000 19 H 4.887391 4.273241 1.081784 0.000000 20 H 4.515391 3.836606 1.085178 1.738558 0.000000 21 C 3.473574 3.977387 1.556820 2.187429 2.170646 22 H 3.806429 4.457463 2.166101 2.885715 2.263827 23 H 4.268800 4.892187 2.188235 2.322709 2.869081 21 22 23 21 C 0.000000 22 H 1.085374 0.000000 23 H 1.082474 1.738724 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.447293 1.146380 -0.231281 2 6 0 0.342532 0.673613 -1.098665 3 6 0 0.343411 -0.700886 -1.078285 4 6 0 1.460000 -1.148165 -0.217402 5 8 0 1.993545 0.007094 0.355634 6 1 0 -0.043408 1.301947 -1.868379 7 1 0 -0.063740 -1.348533 -1.819581 8 8 0 1.850143 2.243322 0.001338 9 8 0 1.889008 -2.234955 0.016812 10 6 0 -1.217538 -1.351128 0.389925 11 6 0 -1.293841 1.363902 0.249706 12 6 0 -0.829252 0.778129 1.402520 13 6 0 -0.796550 -0.607845 1.480965 14 1 0 -1.024444 -2.407702 0.371573 15 1 0 -1.178733 2.423817 0.120381 16 1 0 -0.296132 1.362076 2.127031 17 1 0 -0.240171 -1.074630 2.270415 18 6 0 -2.347910 -0.851747 -0.492758 19 1 0 -2.268033 -1.273442 -1.485758 20 1 0 -3.276350 -1.222181 -0.070395 21 6 0 -2.399619 0.702868 -0.557463 22 1 0 -3.340761 1.039817 -0.134669 23 1 0 -2.380961 1.044419 -1.584470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2333622 0.8948949 0.6737720 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3232017244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.020747 -0.002629 0.014635 Ang= -2.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609737120 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0020 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 -0.001206421 -0.000518100 0.000613144 2 6 -0.001730297 -0.001293036 -0.000173881 3 6 0.000476309 0.002353111 0.002375568 4 6 -0.000154228 0.000482108 0.000172392 5 8 0.000588843 0.000060328 -0.000517980 6 1 -0.000505439 -0.000346872 0.000319174 7 1 0.000238538 -0.000127961 0.000621089 8 8 0.000614921 0.000473742 -0.000294670 9 8 -0.000000607 -0.000447733 0.000293294 10 6 0.004827340 0.005887273 0.007129610 11 6 0.001873973 -0.000249115 -0.001008449 12 6 -0.002154967 0.003566830 -0.002428341 13 6 -0.002600895 -0.010755296 -0.009594523 14 1 -0.000023691 0.000230021 0.000466153 15 1 0.000550311 -0.000002297 -0.000229565 16 1 -0.000615886 0.000369437 -0.000286997 17 1 -0.000471964 -0.001067001 -0.001042984 18 6 0.000388210 -0.000704172 0.000926348 19 1 -0.000629068 -0.000694634 0.000675701 20 1 0.000153304 0.000483488 0.000597167 21 6 -0.000419070 0.001584206 0.000476483 22 1 0.000262325 0.000139110 0.000180307 23 1 0.000538458 0.000576563 0.000730959 ------------------------------------------------------------------- Cartesian Forces: Max 0.010755296 RMS 0.002357478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012906179 RMS 0.001249530 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 26 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08215 -0.00094 0.00586 0.01162 0.01282 Eigenvalues --- 0.01563 0.01827 0.02153 0.02282 0.02672 Eigenvalues --- 0.02850 0.03038 0.03425 0.04070 0.04463 Eigenvalues --- 0.04752 0.04904 0.05288 0.06027 0.06885 Eigenvalues --- 0.07195 0.07396 0.07693 0.07884 0.08331 Eigenvalues --- 0.08977 0.09106 0.09830 0.11189 0.11754 Eigenvalues --- 0.12785 0.12950 0.13834 0.14504 0.15557 Eigenvalues --- 0.15652 0.18880 0.20317 0.24065 0.24444 Eigenvalues --- 0.25019 0.25961 0.27234 0.29319 0.29425 Eigenvalues --- 0.30295 0.35321 0.35513 0.35554 0.35785 Eigenvalues --- 0.35803 0.35811 0.35852 0.36029 0.36048 Eigenvalues --- 0.37074 0.37124 0.38602 0.45010 0.58482 Eigenvalues --- 0.65451 1.10363 1.146471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53631 0.48402 0.27271 -0.18717 -0.17075 D49 D63 D29 D2 D48 1 0.15811 -0.14312 0.12543 -0.12318 0.12148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00403 -0.00542 0.00065 -0.08215 2 R2 0.06842 0.02772 0.00104 -0.00094 3 R3 -0.00042 0.00451 0.00182 0.00586 4 R4 0.01687 -0.18717 0.00039 0.01162 5 R5 0.00306 -0.00256 -0.00148 0.01282 6 R6 -0.34312 0.53631 -0.00115 0.01563 7 R7 0.00294 -0.00377 -0.00084 0.01827 8 R8 0.00320 -0.00269 0.00070 0.02153 9 R9 -0.33532 0.48402 -0.00036 0.02282 10 R10 0.06679 0.02012 -0.00043 0.02672 11 R11 -0.00044 0.00523 -0.00104 0.02850 12 R12 0.02372 -0.09176 -0.00013 0.03038 13 R13 0.00107 -0.00450 -0.00007 0.03425 14 R14 0.00840 0.00665 0.00010 0.04070 15 R15 0.02453 -0.10715 -0.00035 0.04463 16 R16 0.00112 -0.00398 -0.00042 0.04752 17 R17 0.00900 0.00828 -0.00018 0.04904 18 R18 -0.25341 0.27271 -0.00022 0.05288 19 R19 -0.00028 0.00609 0.00111 0.06027 20 R20 -0.00033 0.00631 -0.00008 0.06885 21 R21 0.00044 0.00296 -0.00013 0.07195 22 R22 -0.00069 0.00310 -0.00045 0.07396 23 R23 -0.25797 0.00262 0.00081 0.07693 24 R24 -0.00073 0.00365 0.00055 0.07884 25 R25 0.00030 0.00258 0.00000 0.08331 26 A1 -0.06940 -0.01345 -0.00115 0.08977 27 A2 0.00614 0.00749 0.00087 0.09106 28 A3 0.06143 0.00535 0.00030 0.09830 29 A4 0.02851 0.03227 -0.00082 0.11189 30 A5 -0.13719 -0.01056 -0.00026 0.11754 31 A6 0.06921 -0.04187 0.00025 0.12785 32 A7 0.05017 0.02989 0.00144 0.12950 33 A8 0.02082 0.00272 -0.00050 0.13834 34 A9 0.03013 -0.08011 -0.00132 0.14504 35 A10 0.03142 0.03203 0.00001 0.15557 36 A11 0.04979 0.02824 -0.00128 0.15652 37 A12 0.03101 0.01358 0.00051 0.18880 38 A13 -0.13899 -0.01279 0.00122 0.20317 39 A14 0.06706 -0.04616 0.00136 0.24065 40 A15 0.02254 -0.08009 0.00579 0.24444 41 A16 -0.07115 -0.01227 -0.00121 0.25019 42 A17 0.00735 0.00279 -0.00107 0.25961 43 A18 0.06287 0.00924 -0.00009 0.27234 44 A19 0.04483 -0.03889 0.00332 0.29319 45 A20 0.00866 -0.04316 0.00361 0.29425 46 A21 0.04892 -0.03309 0.00051 0.30295 47 A22 0.03622 -0.06943 -0.00605 0.35321 48 A23 0.05207 0.00462 -0.00038 0.35513 49 A24 -0.15689 0.02499 0.00179 0.35554 50 A25 0.06739 0.02712 -0.00039 0.35785 51 A26 0.01810 -0.05547 0.00002 0.35803 52 A27 0.03945 -0.02080 0.00013 0.35811 53 A28 0.03475 -0.07708 0.00096 0.35852 54 A29 0.05255 0.00434 -0.00052 0.36029 55 A30 -0.15646 0.03307 0.00072 0.36048 56 A31 0.06509 0.02540 0.00066 0.37074 57 A32 0.05428 0.00116 0.00019 0.37124 58 A33 -0.00940 0.00812 0.00549 0.38602 59 A34 -0.04374 -0.01483 -0.00949 0.45010 60 A35 0.05546 0.00322 -0.00003 0.58482 61 A36 -0.00984 0.00808 0.00006 0.65451 62 A37 -0.04415 -0.01892 -0.00008 1.10363 63 A38 -0.00273 0.00859 0.00072 1.14647 64 A39 0.00070 -0.01063 0.000001000.00000 65 A40 0.05130 0.03171 0.000001000.00000 66 A41 0.00124 -0.00736 0.000001000.00000 67 A42 -0.04049 -0.01497 0.000001000.00000 68 A43 -0.01134 -0.00946 0.000001000.00000 69 A44 0.05119 0.03568 0.000001000.00000 70 A45 0.00082 -0.01384 0.000001000.00000 71 A46 -0.00259 0.01210 0.000001000.00000 72 A47 -0.00987 -0.01412 0.000001000.00000 73 A48 -0.04204 -0.01319 0.000001000.00000 74 A49 0.00130 -0.00982 0.000001000.00000 75 D1 -0.11698 0.00193 0.000001000.00000 76 D2 -0.00230 -0.12318 0.000001000.00000 77 D3 -0.06174 -0.00399 0.000001000.00000 78 D4 -0.00754 0.03852 0.000001000.00000 79 D5 0.10714 -0.08660 0.000001000.00000 80 D6 0.04770 0.03259 0.000001000.00000 81 D7 0.19833 -0.00336 0.000001000.00000 82 D8 0.10021 -0.03591 0.000001000.00000 83 D9 0.00136 -0.00515 0.000001000.00000 84 D10 0.18251 -0.12146 0.000001000.00000 85 D11 0.09992 -0.03950 0.000001000.00000 86 D12 -0.17866 0.11875 0.000001000.00000 87 D13 0.00250 0.00245 0.000001000.00000 88 D14 -0.08010 0.08440 0.000001000.00000 89 D15 -0.09581 0.02811 0.000001000.00000 90 D16 0.08535 -0.08820 0.000001000.00000 91 D17 0.00275 -0.00624 0.000001000.00000 92 D18 -0.14425 0.01007 0.000001000.00000 93 D19 -0.07526 -0.00485 0.000001000.00000 94 D20 0.00575 0.00099 0.000001000.00000 95 D21 -0.08319 0.02961 0.000001000.00000 96 D22 -0.01419 0.01469 0.000001000.00000 97 D23 0.06682 0.02052 0.000001000.00000 98 D24 -0.01235 0.03072 0.000001000.00000 99 D25 0.05664 0.01580 0.000001000.00000 100 D26 0.13765 0.02163 0.000001000.00000 101 D27 0.11308 0.00664 0.000001000.00000 102 D28 0.00364 -0.02131 0.000001000.00000 103 D29 -0.00449 0.12543 0.000001000.00000 104 D30 -0.11394 0.09748 0.000001000.00000 105 D31 0.04977 0.00348 0.000001000.00000 106 D32 -0.05968 -0.02448 0.000001000.00000 107 D33 0.07150 -0.00515 0.000001000.00000 108 D34 0.00160 0.01045 0.000001000.00000 109 D35 -0.08016 0.00027 0.000001000.00000 110 D36 0.13419 0.01488 0.000001000.00000 111 D37 0.06429 0.03048 0.000001000.00000 112 D38 -0.01746 0.02030 0.000001000.00000 113 D39 -0.00021 -0.00616 0.000001000.00000 114 D40 -0.07012 0.00944 0.000001000.00000 115 D41 -0.15187 -0.00074 0.000001000.00000 116 D42 -0.19680 0.00106 0.000001000.00000 117 D43 -0.09928 0.02592 0.000001000.00000 118 D44 -0.06528 0.01857 0.000001000.00000 119 D45 -0.06546 0.05519 0.000001000.00000 120 D46 0.01376 -0.04579 0.000001000.00000 121 D47 0.01358 -0.00917 0.000001000.00000 122 D48 -0.07678 0.12148 0.000001000.00000 123 D49 -0.07696 0.15811 0.000001000.00000 124 D50 0.04319 -0.01281 0.000001000.00000 125 D51 0.04362 -0.02308 0.000001000.00000 126 D52 0.06064 -0.02277 0.000001000.00000 127 D53 0.05001 -0.10164 0.000001000.00000 128 D54 0.05044 -0.11191 0.000001000.00000 129 D55 0.06746 -0.11160 0.000001000.00000 130 D56 -0.04001 0.05662 0.000001000.00000 131 D57 -0.03958 0.04636 0.000001000.00000 132 D58 -0.02257 0.04666 0.000001000.00000 133 D59 0.06034 -0.02540 0.000001000.00000 134 D60 0.05960 -0.05303 0.000001000.00000 135 D61 -0.01150 0.03152 0.000001000.00000 136 D62 -0.01225 0.00389 0.000001000.00000 137 D63 0.07671 -0.14312 0.000001000.00000 138 D64 0.07597 -0.17075 0.000001000.00000 139 D65 -0.05172 0.01190 0.000001000.00000 140 D66 -0.03340 0.00631 0.000001000.00000 141 D67 -0.03272 -0.00692 0.000001000.00000 142 D68 -0.06368 0.11794 0.000001000.00000 143 D69 -0.04536 0.11235 0.000001000.00000 144 D70 -0.04468 0.09912 0.000001000.00000 145 D71 0.02323 -0.04716 0.000001000.00000 146 D72 0.04155 -0.05276 0.000001000.00000 147 D73 0.04222 -0.06599 0.000001000.00000 148 D74 -0.00209 0.01535 0.000001000.00000 149 D75 0.00296 -0.01694 0.000001000.00000 150 D76 -0.00615 0.03955 0.000001000.00000 151 D77 -0.00110 0.00725 0.000001000.00000 152 D78 -0.00270 -0.00063 0.000001000.00000 153 D79 -0.02864 0.00406 0.000001000.00000 154 D80 -0.00017 0.03199 0.000001000.00000 155 D81 -0.00641 -0.02381 0.000001000.00000 156 D82 -0.03234 -0.01912 0.000001000.00000 157 D83 -0.00387 0.00881 0.000001000.00000 158 D84 0.02263 -0.00037 0.000001000.00000 159 D85 -0.00330 0.00432 0.000001000.00000 160 D86 0.02516 0.03225 0.000001000.00000 RFO step: Lambda0=5.102395548D-06 Lambda=-2.29294807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10596563 RMS(Int)= 0.00453570 Iteration 2 RMS(Cart)= 0.00635634 RMS(Int)= 0.00130796 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.00130789 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80060 0.00005 0.00000 -0.01032 -0.01070 2.78990 R2 2.63265 -0.00019 0.00000 0.00547 0.00537 2.63802 R3 2.25162 0.00057 0.00000 0.00176 0.00176 2.25338 R4 2.59771 -0.00156 0.00000 -0.01125 -0.01233 2.58538 R5 2.01432 -0.00029 0.00000 -0.00291 -0.00291 2.01141 R6 4.21384 -0.00202 0.00000 0.00446 0.00447 4.21832 R7 2.79523 0.00016 0.00000 0.00859 0.00889 2.80412 R8 2.01301 -0.00047 0.00000 -0.00242 -0.00242 2.01060 R9 4.23190 -0.00114 0.00000 -0.14984 -0.15030 4.08159 R10 2.63728 -0.00031 0.00000 -0.01664 -0.01636 2.62092 R11 2.25188 0.00047 0.00000 0.00225 0.00225 2.25413 R12 2.61853 -0.01291 0.00000 -0.06969 -0.07000 2.54853 R13 2.03000 -0.00025 0.00000 -0.00109 -0.00109 2.02891 R14 2.86981 -0.00038 0.00000 0.00065 0.00170 2.87150 R15 2.59654 -0.00275 0.00000 0.00040 0.00110 2.59764 R16 2.02950 0.00009 0.00000 -0.00058 -0.00058 2.02892 R17 2.87290 -0.00228 0.00000 -0.01866 -0.01931 2.85359 R18 2.62403 0.00490 0.00000 0.04761 0.04802 2.67205 R19 2.02662 -0.00031 0.00000 0.00048 0.00048 2.02710 R20 2.02710 -0.00049 0.00000 -0.00142 -0.00142 2.02568 R21 2.04427 -0.00045 0.00000 -0.00120 -0.00120 2.04308 R22 2.05069 -0.00010 0.00000 -0.00065 -0.00065 2.05004 R23 2.94196 0.00122 0.00000 0.00272 0.00306 2.94502 R24 2.05106 -0.00012 0.00000 0.00034 0.00034 2.05140 R25 2.04558 -0.00044 0.00000 -0.00307 -0.00307 2.04251 A1 1.85249 0.00033 0.00000 0.00434 0.00347 1.85597 A2 2.29160 -0.00015 0.00000 0.00304 0.00335 2.29494 A3 2.13893 -0.00018 0.00000 -0.00698 -0.00667 2.13227 A4 1.88579 -0.00028 0.00000 0.00010 0.00157 1.88736 A5 2.09959 -0.00005 0.00000 0.00460 0.00369 2.10328 A6 1.66532 0.00028 0.00000 -0.04133 -0.04082 1.62450 A7 2.21472 0.00035 0.00000 0.01203 0.01082 2.22555 A8 1.87657 0.00004 0.00000 0.01422 0.01023 1.88681 A9 1.55926 -0.00034 0.00000 -0.01408 -0.01138 1.54788 A10 1.88753 0.00048 0.00000 -0.00215 -0.00300 1.88453 A11 2.21099 -0.00029 0.00000 0.00894 0.00849 2.21949 A12 1.87507 0.00042 0.00000 0.01491 0.00897 1.88404 A13 2.10563 -0.00018 0.00000 -0.00931 -0.00771 2.09791 A14 1.62762 -0.00026 0.00000 0.08739 0.09059 1.71821 A15 1.58409 -0.00022 0.00000 -0.08197 -0.08046 1.50363 A16 1.85173 -0.00014 0.00000 0.00343 0.00357 1.85531 A17 2.29419 0.00010 0.00000 -0.00722 -0.00740 2.28679 A18 2.13722 0.00004 0.00000 0.00357 0.00332 2.14054 A19 1.93271 -0.00036 0.00000 -0.00546 -0.00520 1.92752 A20 1.72005 -0.00039 0.00000 -0.03433 -0.03460 1.68544 A21 1.72045 0.00036 0.00000 -0.00733 -0.00612 1.71433 A22 1.61308 0.00068 0.00000 0.02292 0.02166 1.63474 A23 2.07880 -0.00063 0.00000 -0.00636 -0.00643 2.07237 A24 2.10296 0.00009 0.00000 0.00883 0.00808 2.11105 A25 2.03454 0.00031 0.00000 0.00544 0.00603 2.04057 A26 1.69837 -0.00127 0.00000 -0.00219 -0.00256 1.69582 A27 1.72546 -0.00010 0.00000 -0.03717 -0.03567 1.68979 A28 1.64899 0.00154 0.00000 0.01201 0.01020 1.65918 A29 2.07777 0.00116 0.00000 0.02786 0.02716 2.10493 A30 2.10137 -0.00125 0.00000 -0.04260 -0.04292 2.05844 A31 2.02991 0.00001 0.00000 0.02521 0.02646 2.05637 A32 2.07245 -0.00009 0.00000 -0.00114 -0.00211 2.07034 A33 2.09759 -0.00050 0.00000 -0.00978 -0.01071 2.08687 A34 2.08703 0.00052 0.00000 -0.00549 -0.00652 2.08051 A35 2.07575 0.00101 0.00000 0.01027 0.00843 2.08418 A36 2.09859 -0.00192 0.00000 -0.03271 -0.03263 2.06596 A37 2.08074 0.00094 0.00000 0.00609 0.00531 2.08605 A38 1.92878 -0.00021 0.00000 -0.00018 0.00109 1.92987 A39 1.87376 -0.00033 0.00000 0.01028 0.01069 1.88445 A40 1.95762 0.00049 0.00000 0.01299 0.01017 1.96779 A41 1.86228 0.00004 0.00000 -0.00883 -0.00928 1.85300 A42 1.93217 -0.00008 0.00000 0.00733 0.00745 1.93962 A43 1.90565 0.00007 0.00000 -0.02311 -0.02168 1.88397 A44 1.96923 -0.00079 0.00000 -0.00008 -0.00518 1.96404 A45 1.86387 0.00010 0.00000 -0.01207 -0.01041 1.85345 A46 1.93264 -0.00041 0.00000 0.01313 0.01420 1.94684 A47 1.89929 0.00039 0.00000 -0.01891 -0.01788 1.88141 A48 1.93258 0.00079 0.00000 0.01450 0.01617 1.94875 A49 1.86144 -0.00005 0.00000 0.00170 0.00110 1.86254 D1 -0.08117 0.00015 0.00000 -0.00338 -0.00301 -0.08417 D2 -2.82435 0.00000 0.00000 -0.04408 -0.04401 -2.86836 D3 1.84605 0.00023 0.00000 -0.00390 -0.00707 1.83898 D4 3.07986 -0.00028 0.00000 -0.02756 -0.02669 3.05316 D5 0.33667 -0.00043 0.00000 -0.06825 -0.06770 0.26897 D6 -1.27611 -0.00019 0.00000 -0.02807 -0.03076 -1.30687 D7 0.15344 -0.00024 0.00000 0.00047 -0.00038 0.15307 D8 -3.00547 0.00014 0.00000 0.02214 0.02071 -2.98476 D9 -0.01620 -0.00004 0.00000 0.00516 0.00531 -0.01089 D10 -2.73745 -0.00007 0.00000 0.01432 0.01335 -2.72410 D11 1.72094 0.00001 0.00000 0.10768 0.10967 1.83061 D12 2.69322 -0.00001 0.00000 0.04682 0.04770 2.74092 D13 -0.02803 -0.00004 0.00000 0.05599 0.05574 0.02771 D14 -1.85282 0.00004 0.00000 0.14935 0.15206 -1.70076 D15 -1.79546 -0.00025 0.00000 0.04582 0.04646 -1.74900 D16 1.76648 -0.00029 0.00000 0.05498 0.05450 1.82098 D17 -0.05832 -0.00020 0.00000 0.14834 0.15082 0.09250 D18 -0.89312 -0.00118 0.00000 -0.13896 -0.13810 -1.03122 D19 1.21918 -0.00032 0.00000 -0.11958 -0.11890 1.10028 D20 -3.01286 0.00001 0.00000 -0.09741 -0.09577 -3.10863 D21 1.04195 -0.00137 0.00000 -0.15115 -0.14952 0.89243 D22 -3.12894 -0.00051 0.00000 -0.13177 -0.13032 3.02392 D23 -1.07779 -0.00018 0.00000 -0.10960 -0.10720 -1.18499 D24 -2.99410 -0.00111 0.00000 -0.14038 -0.13997 -3.13407 D25 -0.88180 -0.00025 0.00000 -0.12100 -0.12077 -1.00258 D26 1.16935 0.00008 0.00000 -0.09884 -0.09765 1.07170 D27 0.10758 -0.00009 0.00000 -0.00422 -0.00487 0.10271 D28 -3.04394 0.00005 0.00000 -0.02944 -0.03042 -3.07436 D29 2.85896 -0.00011 0.00000 -0.00764 -0.00772 2.85125 D30 -0.29256 0.00003 0.00000 -0.03286 -0.03327 -0.32583 D31 -1.80423 -0.00053 0.00000 -0.05190 -0.04900 -1.85323 D32 1.32744 -0.00039 0.00000 -0.07713 -0.07455 1.25289 D33 -0.92337 -0.00095 0.00000 -0.15208 -0.15189 -1.07527 D34 -3.04118 -0.00029 0.00000 -0.13426 -0.13503 3.10698 D35 1.19419 -0.00078 0.00000 -0.14328 -0.14455 1.04964 D36 0.99951 -0.00046 0.00000 -0.12067 -0.11845 0.88106 D37 -1.11830 0.00021 0.00000 -0.10285 -0.10158 -1.21988 D38 3.11707 -0.00029 0.00000 -0.11187 -0.11111 3.00596 D39 3.10702 -0.00066 0.00000 -0.13177 -0.13189 2.97513 D40 0.98922 0.00000 0.00000 -0.11395 -0.11503 0.87419 D41 -1.05860 -0.00049 0.00000 -0.12297 -0.12455 -1.18315 D42 -0.16308 0.00027 0.00000 0.00298 0.00382 -0.15926 D43 2.98733 0.00014 0.00000 0.02546 0.02679 3.01412 D44 1.11318 0.00027 0.00000 0.06367 0.06170 1.17488 D45 -1.77403 -0.00002 0.00000 0.13530 0.13317 -1.64086 D46 2.94315 0.00027 0.00000 0.03193 0.03190 2.97504 D47 0.05594 -0.00003 0.00000 0.10356 0.10337 0.15931 D48 -0.59621 -0.00031 0.00000 0.05560 0.05573 -0.54048 D49 2.79976 -0.00061 0.00000 0.12723 0.12720 2.92696 D50 0.93602 0.00098 0.00000 -0.07150 -0.07061 0.86541 D51 2.96065 0.00072 0.00000 -0.07627 -0.07501 2.88563 D52 -1.22916 0.00088 0.00000 -0.09035 -0.08873 -1.31789 D53 2.70576 0.00095 0.00000 -0.09633 -0.09662 2.60914 D54 -1.55280 0.00070 0.00000 -0.10110 -0.10102 -1.65383 D55 0.54057 0.00085 0.00000 -0.11518 -0.11474 0.42584 D56 -0.82391 0.00017 0.00000 -0.07585 -0.07595 -0.89987 D57 1.20071 -0.00008 0.00000 -0.08063 -0.08036 1.12036 D58 -2.98910 0.00008 0.00000 -0.09471 -0.09407 -3.08317 D59 -1.15246 0.00008 0.00000 0.06415 0.06626 -1.08620 D60 1.74464 -0.00018 0.00000 -0.01210 -0.01092 1.73371 D61 -2.97480 0.00064 0.00000 0.10155 0.10281 -2.87199 D62 -0.07770 0.00038 0.00000 0.02530 0.02562 -0.05208 D63 0.58567 0.00082 0.00000 0.06723 0.06707 0.65275 D64 -2.80041 0.00057 0.00000 -0.00902 -0.01011 -2.81052 D65 1.19331 -0.00057 0.00000 -0.13125 -0.13214 1.06118 D66 -3.00395 -0.00049 0.00000 -0.16250 -0.16357 3.11567 D67 -0.98392 -0.00070 0.00000 -0.16051 -0.16089 -1.14481 D68 -0.57265 0.00022 0.00000 -0.12770 -0.12681 -0.69946 D69 1.51327 0.00030 0.00000 -0.15895 -0.15824 1.35504 D70 -2.74988 0.00009 0.00000 -0.15696 -0.15556 -2.90544 D71 2.97681 0.00012 0.00000 -0.16230 -0.16231 2.81450 D72 -1.22045 0.00021 0.00000 -0.19355 -0.19373 -1.41418 D73 0.79958 -0.00001 0.00000 -0.19156 -0.19106 0.60852 D74 0.01351 -0.00033 0.00000 -0.02868 -0.02910 -0.01559 D75 2.90335 -0.00046 0.00000 -0.10532 -0.10698 2.79637 D76 -2.88510 0.00007 0.00000 0.04771 0.04840 -2.83670 D77 0.00475 -0.00006 0.00000 -0.02892 -0.02948 -0.02474 D78 0.02148 0.00015 0.00000 0.14879 0.14963 0.17111 D79 -2.04386 0.00025 0.00000 0.17640 0.17707 -1.86679 D80 2.19874 -0.00038 0.00000 0.17730 0.17732 2.37606 D81 -2.14181 0.00013 0.00000 0.13407 0.13494 -2.00687 D82 2.07603 0.00023 0.00000 0.16168 0.16238 2.23841 D83 0.03545 -0.00040 0.00000 0.16259 0.16263 0.19808 D84 2.09617 0.00008 0.00000 0.15449 0.15488 2.25105 D85 0.03084 0.00018 0.00000 0.18210 0.18231 0.21315 D86 -2.00975 -0.00045 0.00000 0.18301 0.18257 -1.82718 Item Value Threshold Converged? Maximum Force 0.012906 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.443540 0.001800 NO RMS Displacement 0.105360 0.001200 NO Predicted change in Energy=-2.335921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313132 1.162968 0.018884 2 6 0 0.249922 0.639205 -0.861383 3 6 0 0.261743 -0.726295 -0.777495 4 6 0 1.349226 -1.118550 0.152779 5 8 0 1.849893 0.060085 0.685443 6 1 0 -0.141463 1.236760 -1.650486 7 1 0 -0.099071 -1.417892 -1.501045 8 8 0 1.715268 2.271039 0.198803 9 8 0 1.756417 -2.193171 0.472522 10 6 0 -1.423045 -1.333547 0.429918 11 6 0 -1.382824 1.401090 0.456401 12 6 0 -1.023438 0.712181 1.590332 13 6 0 -1.040250 -0.701337 1.557998 14 1 0 -1.285776 -2.396204 0.361739 15 1 0 -1.152141 2.444732 0.354735 16 1 0 -0.465809 1.211545 2.358681 17 1 0 -0.478748 -1.253042 2.285598 18 6 0 -2.443861 -0.710293 -0.507350 19 1 0 -2.257526 -1.013903 -1.528126 20 1 0 -3.420699 -1.104734 -0.248379 21 6 0 -2.505130 0.842143 -0.385193 22 1 0 -3.425992 1.098382 0.129383 23 1 0 -2.548457 1.317149 -1.355102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476352 0.000000 3 C 2.304116 1.368126 0.000000 4 C 2.285728 2.307964 1.483877 0.000000 5 O 1.395981 2.299557 2.297999 1.386932 0.000000 6 H 2.215421 1.064395 2.185926 3.319850 3.287344 7 H 3.311395 2.182341 1.063963 2.218626 3.280794 8 O 1.192437 2.436004 3.471297 3.409607 2.267876 9 O 3.415546 3.474362 2.438917 1.192833 2.265224 10 C 3.726687 2.891025 2.159887 2.794372 3.566458 11 C 2.741588 2.232237 2.958525 3.728923 3.507309 12 C 2.851704 2.763635 3.054097 3.323804 3.082221 13 C 3.373857 3.052049 2.674012 2.803266 3.113526 14 H 4.420359 3.614983 2.545833 2.935864 3.996318 15 H 2.798801 2.589334 3.651907 4.358279 3.848131 16 H 2.939667 3.347933 3.757680 3.686420 3.080269 17 H 3.766422 3.743668 3.195048 2.812205 3.115665 18 C 4.230960 3.033636 2.719104 3.871685 4.522451 19 H 4.458880 3.076460 2.644406 3.980584 4.787926 20 H 5.255765 4.109812 3.739460 4.786784 5.477953 21 C 3.852964 2.803257 3.204604 4.357727 4.552373 22 H 4.740853 3.834684 4.213225 5.264793 5.405759 23 H 4.101643 2.921350 3.522289 4.837175 5.008944 6 7 8 9 10 6 H 0.000000 7 H 2.659193 0.000000 8 O 2.817277 4.448541 0.000000 9 O 4.457975 2.817598 4.472783 0.000000 10 C 3.546407 2.342784 4.784920 3.293895 0.000000 11 C 2.450908 3.664188 3.228210 4.772191 2.735061 12 C 3.399406 3.866300 3.444837 4.173508 2.385634 13 C 3.854660 3.279789 4.274963 3.350399 1.348624 14 H 4.307775 2.415642 5.551213 3.050972 1.073653 15 H 2.549819 4.412792 2.876893 5.475740 3.788724 16 H 4.022344 4.684647 3.247260 4.481961 3.333755 17 H 4.669650 3.809199 4.646242 3.027713 2.083681 18 C 3.224718 2.643135 5.165785 4.560856 1.519533 19 H 3.091630 2.196103 5.436563 4.637349 2.152317 20 H 4.266367 3.563770 6.162303 5.339187 2.122043 21 C 2.709909 3.484538 4.493835 5.301848 2.562994 22 H 3.738343 4.478653 5.273756 6.148937 3.164869 23 H 2.426382 3.674403 4.637226 5.847606 3.388072 11 12 13 14 15 11 C 0.000000 12 C 1.374610 0.000000 13 C 2.398139 1.413988 0.000000 14 H 3.799713 3.352658 2.088993 0.000000 15 H 1.073657 2.131899 3.370179 4.842784 0.000000 16 H 2.120263 1.072695 2.151788 4.204280 2.451041 17 H 3.347795 2.154573 1.071944 2.378938 4.225544 18 C 2.551970 2.905392 2.497172 2.222335 3.516519 19 H 3.245865 3.771886 3.332210 2.535083 4.090134 20 H 3.305874 3.525464 3.015338 2.568664 4.255445 21 C 1.510057 2.472852 2.881700 3.540003 2.224042 22 H 2.091198 2.838272 3.312355 4.104466 2.652139 23 H 2.155756 3.371535 3.851639 4.281460 2.478847 16 17 18 19 20 16 H 0.000000 17 H 2.465704 0.000000 18 C 3.977472 3.457861 0.000000 19 H 4.823913 4.214942 1.081149 0.000000 20 H 4.570918 3.885628 1.084834 1.731755 0.000000 21 C 3.438623 3.953372 1.558439 2.193744 2.155764 22 H 3.707461 4.343352 2.154371 2.928207 2.235274 23 H 4.259197 4.913682 2.200033 2.355500 2.801993 21 22 23 21 C 0.000000 22 H 1.085557 0.000000 23 H 1.080848 1.738281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.402001 1.186261 -0.237606 2 6 0 0.295646 0.672249 -1.069101 3 6 0 0.346790 -0.694762 -1.048303 4 6 0 1.503335 -1.097055 -0.210177 5 8 0 2.009174 0.070578 0.341493 6 1 0 -0.162215 1.292659 -1.802853 7 1 0 -0.044337 -1.363797 -1.777296 8 8 0 1.787744 2.296115 -0.034297 9 8 0 1.957406 -2.172943 0.032999 10 6 0 -1.238075 -1.400589 0.238212 11 6 0 -1.263777 1.330343 0.386231 12 6 0 -0.812547 0.602746 1.461661 13 6 0 -0.796539 -0.807932 1.366304 14 1 0 -1.079444 -2.455045 0.112958 15 1 0 -1.066264 2.383414 0.317176 16 1 0 -0.217361 1.083293 2.213660 17 1 0 -0.174234 -1.375159 2.029671 18 6 0 -2.334299 -0.765456 -0.600764 19 1 0 -2.209106 -1.018894 -1.644306 20 1 0 -3.281613 -1.197718 -0.296446 21 6 0 -2.425625 0.777867 -0.404434 22 1 0 -3.316116 0.985793 0.180565 23 1 0 -2.545357 1.293426 -1.346823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498728 0.9006838 0.6725442 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1872116712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 -0.025965 -0.003900 -0.007002 Ang= -3.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606864235 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0018 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 0.003477197 0.003281767 -0.001760906 2 6 0.000056993 0.003155874 -0.000540371 3 6 0.002845732 -0.002271445 -0.005157566 4 6 -0.002414493 -0.004507191 0.002120681 5 8 0.000399330 0.001150292 -0.000323583 6 1 0.000567804 -0.000451097 -0.001291244 7 1 0.002810932 0.000253535 -0.002613082 8 8 -0.001479130 -0.000300141 0.000601940 9 8 -0.000252445 0.001202960 -0.001187979 10 6 -0.008320538 -0.006964396 -0.017778850 11 6 0.001141484 -0.008029096 0.005183344 12 6 0.007574465 -0.008164650 -0.002324056 13 6 0.005644778 0.024595808 0.019892499 14 1 -0.000272230 -0.000369168 -0.001802374 15 1 -0.001681690 0.000113599 0.002838292 16 1 -0.000817206 -0.001163081 0.001087620 17 1 -0.003877128 0.001813777 0.005379973 18 6 -0.004547487 -0.002122383 -0.000584395 19 1 0.000571426 -0.000262143 -0.000628178 20 1 0.000676947 -0.001028343 0.001057412 21 6 -0.003621294 -0.000061706 -0.000083805 22 1 0.000023768 0.001230625 -0.000787229 23 1 0.001492785 -0.001103395 -0.001298141 ------------------------------------------------------------------- Cartesian Forces: Max 0.024595808 RMS 0.005293475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026185170 RMS 0.002799360 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 26 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 --- -0.08157 -0.00216 0.00553 0.01157 0.01528 Eigenvalues --- 0.01663 0.01848 0.02248 0.02292 0.02623 Eigenvalues --- 0.02920 0.03033 0.03395 0.04069 0.04422 Eigenvalues --- 0.04772 0.04934 0.05314 0.06068 0.06954 Eigenvalues --- 0.07234 0.07402 0.07681 0.07866 0.08409 Eigenvalues --- 0.09009 0.09103 0.09860 0.11190 0.11767 Eigenvalues --- 0.12720 0.12979 0.13914 0.14157 0.15398 Eigenvalues --- 0.15461 0.18869 0.20225 0.24057 0.24560 Eigenvalues --- 0.25022 0.25922 0.27207 0.29339 0.29626 Eigenvalues --- 0.30300 0.35504 0.35516 0.35691 0.35785 Eigenvalues --- 0.35804 0.35812 0.35895 0.36034 0.36063 Eigenvalues --- 0.37079 0.37127 0.38890 0.45224 0.58455 Eigenvalues --- 0.65465 1.10363 1.146451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53655 0.49093 0.26934 -0.18765 -0.17089 D49 D63 D29 D10 D68 1 0.14903 -0.14617 0.12420 -0.12322 0.12110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00353 -0.00445 -0.00391 -0.08157 2 R2 0.06642 0.02758 0.00125 -0.00216 3 R3 -0.00058 0.00440 0.00075 0.00553 4 R4 0.01907 -0.18765 -0.00016 0.01157 5 R5 0.00326 -0.00246 0.00131 0.01528 6 R6 -0.34390 0.53655 -0.00171 0.01663 7 R7 0.00374 -0.00474 -0.00273 0.01848 8 R8 0.00334 -0.00265 0.00204 0.02248 9 R9 -0.31339 0.49093 -0.00510 0.02292 10 R10 0.06918 0.02084 0.00216 0.02623 11 R11 -0.00065 0.00504 0.00572 0.02920 12 R12 0.02998 -0.08744 0.00021 0.03033 13 R13 0.00115 -0.00443 0.00033 0.03395 14 R14 0.01197 0.00468 0.00127 0.04069 15 R15 0.02304 -0.10692 0.00158 0.04422 16 R16 0.00115 -0.00396 0.00224 0.04772 17 R17 0.00642 0.01137 0.00206 0.04934 18 R18 -0.25948 0.26934 0.00164 0.05314 19 R19 -0.00032 0.00595 -0.00399 0.06068 20 R20 -0.00018 0.00637 -0.00175 0.06954 21 R21 0.00054 0.00300 -0.00100 0.07234 22 R22 -0.00061 0.00306 -0.00032 0.07402 23 R23 -0.26038 0.00249 0.00157 0.07681 24 R24 -0.00074 0.00360 -0.00127 0.07866 25 R25 0.00060 0.00265 -0.00042 0.08409 26 A1 -0.07120 -0.01271 -0.00091 0.09009 27 A2 0.00784 0.00694 0.00143 0.09103 28 A3 0.06377 0.00590 -0.00151 0.09860 29 A4 0.03257 0.03027 0.00260 0.11190 30 A5 -0.13529 -0.01408 0.00032 0.11767 31 A6 0.06757 -0.03612 -0.00238 0.12720 32 A7 0.04927 0.02890 0.00805 0.12979 33 A8 0.02053 0.00169 -0.00116 0.13914 34 A9 0.03054 -0.08084 0.00114 0.14157 35 A10 0.02689 0.03452 0.00351 0.15398 36 A11 0.05348 0.02582 0.00200 0.15461 37 A12 0.03009 0.01419 0.00357 0.18869 38 A13 -0.13823 -0.01249 -0.00228 0.20225 39 A14 0.05930 -0.05447 -0.00307 0.24057 40 A15 0.03036 -0.07387 -0.01141 0.24560 41 A16 -0.06950 -0.01362 0.00326 0.25022 42 A17 0.00553 0.00336 0.00154 0.25922 43 A18 0.06064 0.00934 -0.00081 0.27207 44 A19 0.04537 -0.03857 0.00339 0.29339 45 A20 0.01377 -0.04023 -0.01389 0.29626 46 A21 0.04770 -0.03128 0.00010 0.30300 47 A22 0.03486 -0.07311 0.00450 0.35504 48 A23 0.05681 0.00282 0.00241 0.35516 49 A24 -0.15882 0.02223 0.01087 0.35691 50 A25 0.06569 0.02794 0.00097 0.35785 51 A26 0.01694 -0.05803 0.00028 0.35804 52 A27 0.04407 -0.01953 -0.00083 0.35812 53 A28 0.02859 -0.07503 -0.00694 0.35895 54 A29 0.05027 0.00124 0.00172 0.36034 55 A30 -0.14892 0.03612 -0.00487 0.36063 56 A31 0.06439 0.02008 -0.00183 0.37079 57 A32 0.05370 0.00343 -0.00121 0.37127 58 A33 -0.00857 0.00595 -0.01352 0.38890 59 A34 -0.04181 -0.01573 0.01499 0.45224 60 A35 0.05493 0.00369 0.00114 0.58455 61 A36 -0.00569 0.00869 0.00185 0.65465 62 A37 -0.04435 -0.02029 -0.00056 1.10363 63 A38 -0.00054 0.00927 -0.00098 1.14645 64 A39 -0.00430 -0.01027 0.000001000.00000 65 A40 0.05420 0.02733 0.000001000.00000 66 A41 0.00216 -0.00742 0.000001000.00000 67 A42 -0.04505 -0.01473 0.000001000.00000 68 A43 -0.00864 -0.00670 0.000001000.00000 69 A44 0.04691 0.04259 0.000001000.00000 70 A45 0.00753 -0.01524 0.000001000.00000 71 A46 -0.00576 0.00899 0.000001000.00000 72 A47 -0.00727 -0.01430 0.000001000.00000 73 A48 -0.04133 -0.01615 0.000001000.00000 74 A49 -0.00004 -0.00980 0.000001000.00000 75 D1 -0.11688 0.00404 0.000001000.00000 76 D2 0.00338 -0.11814 0.000001000.00000 77 D3 -0.06427 -0.00210 0.000001000.00000 78 D4 -0.00498 0.03903 0.000001000.00000 79 D5 0.11528 -0.08315 0.000001000.00000 80 D6 0.04763 0.03289 0.000001000.00000 81 D7 0.20018 -0.00484 0.000001000.00000 82 D8 0.10128 -0.03581 0.000001000.00000 83 D9 -0.00017 -0.00695 0.000001000.00000 84 D10 0.18050 -0.12322 0.000001000.00000 85 D11 0.09140 -0.04798 0.000001000.00000 86 D12 -0.18075 0.11493 0.000001000.00000 87 D13 -0.00008 -0.00134 0.000001000.00000 88 D14 -0.08918 0.07390 0.000001000.00000 89 D15 -0.09648 0.02119 0.000001000.00000 90 D16 0.08418 -0.09509 0.000001000.00000 91 D17 -0.00491 -0.01985 0.000001000.00000 92 D18 -0.12875 0.01664 0.000001000.00000 93 D19 -0.06332 0.00078 0.000001000.00000 94 D20 0.01508 0.00411 0.000001000.00000 95 D21 -0.06547 0.03594 0.000001000.00000 96 D22 -0.00003 0.02008 0.000001000.00000 97 D23 0.07836 0.02341 0.000001000.00000 98 D24 0.00490 0.03487 0.000001000.00000 99 D25 0.07033 0.01902 0.000001000.00000 100 D26 0.14873 0.02235 0.000001000.00000 101 D27 0.11686 0.00750 0.000001000.00000 102 D28 0.00897 -0.02275 0.000001000.00000 103 D29 0.00299 0.12420 0.000001000.00000 104 D30 -0.10490 0.09395 0.000001000.00000 105 D31 0.05185 0.00429 0.000001000.00000 106 D32 -0.05604 -0.02595 0.000001000.00000 107 D33 0.08783 0.00097 0.000001000.00000 108 D34 0.01546 0.01433 0.000001000.00000 109 D35 -0.06561 0.00489 0.000001000.00000 110 D36 0.15025 0.02043 0.000001000.00000 111 D37 0.07788 0.03380 0.000001000.00000 112 D38 -0.00319 0.02435 0.000001000.00000 113 D39 0.01499 -0.00242 0.000001000.00000 114 D40 -0.05737 0.01094 0.000001000.00000 115 D41 -0.13844 0.00150 0.000001000.00000 116 D42 -0.19975 0.00145 0.000001000.00000 117 D43 -0.10202 0.02864 0.000001000.00000 118 D44 -0.06647 0.01156 0.000001000.00000 119 D45 -0.07441 0.04196 0.000001000.00000 120 D46 0.01129 -0.04797 0.000001000.00000 121 D47 0.00335 -0.01757 0.000001000.00000 122 D48 -0.08396 0.11864 0.000001000.00000 123 D49 -0.09191 0.14903 0.000001000.00000 124 D50 0.05166 -0.01034 0.000001000.00000 125 D51 0.05150 -0.02011 0.000001000.00000 126 D52 0.07074 -0.01867 0.000001000.00000 127 D53 0.06254 -0.09931 0.000001000.00000 128 D54 0.06237 -0.10907 0.000001000.00000 129 D55 0.08161 -0.10763 0.000001000.00000 130 D56 -0.03174 0.05925 0.000001000.00000 131 D57 -0.03190 0.04948 0.000001000.00000 132 D58 -0.01267 0.05092 0.000001000.00000 133 D59 0.05692 -0.03509 0.000001000.00000 134 D60 0.06067 -0.05981 0.000001000.00000 135 D61 -0.01921 0.02456 0.000001000.00000 136 D62 -0.01546 -0.00016 0.000001000.00000 137 D63 0.06696 -0.14617 0.000001000.00000 138 D64 0.07070 -0.17089 0.000001000.00000 139 D65 -0.03992 0.01962 0.000001000.00000 140 D66 -0.01845 0.01606 0.000001000.00000 141 D67 -0.01709 0.00016 0.000001000.00000 142 D68 -0.04668 0.12110 0.000001000.00000 143 D69 -0.02520 0.11755 0.000001000.00000 144 D70 -0.02385 0.10165 0.000001000.00000 145 D71 0.03848 -0.04049 0.000001000.00000 146 D72 0.05995 -0.04404 0.000001000.00000 147 D73 0.06131 -0.05994 0.000001000.00000 148 D74 -0.00391 0.01552 0.000001000.00000 149 D75 0.01167 -0.00971 0.000001000.00000 150 D76 -0.01378 0.03611 0.000001000.00000 151 D77 0.00180 0.01087 0.000001000.00000 152 D78 -0.01067 -0.00596 0.000001000.00000 153 D79 -0.04200 -0.00258 0.000001000.00000 154 D80 -0.01433 0.02708 0.000001000.00000 155 D81 -0.01615 -0.02758 0.000001000.00000 156 D82 -0.04748 -0.02421 0.000001000.00000 157 D83 -0.01981 0.00546 0.000001000.00000 158 D84 0.01108 -0.00661 0.000001000.00000 159 D85 -0.02026 -0.00323 0.000001000.00000 160 D86 0.00742 0.02643 0.000001000.00000 RFO step: Lambda0=1.870440655D-04 Lambda=-7.21079324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08194017 RMS(Int)= 0.00308934 Iteration 2 RMS(Cart)= 0.00393323 RMS(Int)= 0.00102285 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00102283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78990 0.00073 0.00000 -0.00398 -0.00351 2.78639 R2 2.63802 0.00097 0.00000 0.00931 0.00962 2.64764 R3 2.25338 -0.00069 0.00000 -0.00277 -0.00277 2.25061 R4 2.58538 0.00237 0.00000 -0.00395 -0.00430 2.58108 R5 2.01141 0.00050 0.00000 0.00142 0.00142 2.01283 R6 4.21832 0.00341 0.00000 0.11418 0.11455 4.33286 R7 2.80412 -0.00060 0.00000 -0.00268 -0.00319 2.80093 R8 2.01060 0.00066 0.00000 0.00247 0.00247 2.01307 R9 4.08159 0.00651 0.00000 0.09106 0.09021 4.17180 R10 2.62092 0.00260 0.00000 0.00751 0.00729 2.62821 R11 2.25413 -0.00149 0.00000 -0.00396 -0.00396 2.25017 R12 2.54853 0.02619 0.00000 0.09577 0.09601 2.64454 R13 2.02891 0.00045 0.00000 0.00166 0.00166 2.03057 R14 2.87150 -0.00144 0.00000 -0.00522 -0.00601 2.86549 R15 2.59764 -0.00081 0.00000 -0.02482 -0.02483 2.57281 R16 2.02892 -0.00052 0.00000 -0.00194 -0.00194 2.02698 R17 2.85359 0.00426 0.00000 0.01454 0.01541 2.86900 R18 2.67205 -0.01457 0.00000 -0.08055 -0.08020 2.59185 R19 2.02710 -0.00019 0.00000 -0.00178 -0.00178 2.02532 R20 2.02568 0.00069 0.00000 0.00309 0.00309 2.02877 R21 2.04308 0.00077 0.00000 0.00245 0.00245 2.04553 R22 2.05004 0.00002 0.00000 -0.00013 -0.00013 2.04991 R23 2.94502 -0.00093 0.00000 0.01248 0.01283 2.95785 R24 2.05140 -0.00010 0.00000 0.00092 0.00092 2.05233 R25 2.04251 0.00062 0.00000 0.00057 0.00057 2.04308 A1 1.85597 -0.00143 0.00000 -0.00944 -0.00993 1.84604 A2 2.29494 0.00017 0.00000 0.00741 0.00581 2.30076 A3 2.13227 0.00126 0.00000 0.00237 0.00070 2.13297 A4 1.88736 0.00097 0.00000 0.00993 0.00890 1.89626 A5 2.10328 -0.00038 0.00000 0.01533 0.01597 2.11925 A6 1.62450 -0.00104 0.00000 -0.06243 -0.05979 1.56471 A7 2.22555 -0.00080 0.00000 -0.01992 -0.01949 2.20605 A8 1.88681 -0.00040 0.00000 -0.00951 -0.01228 1.87453 A9 1.54788 0.00170 0.00000 0.05037 0.05076 1.59864 A10 1.88453 -0.00007 0.00000 -0.00220 -0.00132 1.88320 A11 2.21949 0.00050 0.00000 -0.00868 -0.00906 2.21042 A12 1.88404 -0.00226 0.00000 -0.01939 -0.02202 1.86202 A13 2.09791 -0.00044 0.00000 -0.00108 -0.00184 2.09607 A14 1.71821 0.00043 0.00000 0.00983 0.00960 1.72781 A15 1.50363 0.00173 0.00000 0.03571 0.03790 1.54152 A16 1.85531 -0.00060 0.00000 0.00002 -0.00089 1.85441 A17 2.28679 -0.00010 0.00000 0.00011 0.00025 2.28704 A18 2.14054 0.00071 0.00000 0.00104 0.00119 2.14173 A19 1.92752 0.00122 0.00000 -0.00009 0.00041 1.92793 A20 1.68544 0.00069 0.00000 0.00261 0.00201 1.68745 A21 1.71433 -0.00067 0.00000 -0.00800 -0.00695 1.70738 A22 1.63474 0.00096 0.00000 -0.02144 -0.02301 1.61173 A23 2.07237 0.00179 0.00000 0.02452 0.02460 2.09697 A24 2.11105 -0.00052 0.00000 0.00693 0.00611 2.11716 A25 2.04057 -0.00166 0.00000 -0.02200 -0.02138 2.01919 A26 1.69582 0.00369 0.00000 0.00491 0.00507 1.70089 A27 1.68979 -0.00061 0.00000 -0.00847 -0.00784 1.68195 A28 1.65918 -0.00139 0.00000 -0.02076 -0.02133 1.63785 A29 2.10493 -0.00258 0.00000 -0.00953 -0.00899 2.09594 A30 2.05844 0.00262 0.00000 0.01718 0.01595 2.07439 A31 2.05637 -0.00069 0.00000 0.00148 0.00177 2.05814 A32 2.07034 0.00129 0.00000 0.01112 0.00733 2.07767 A33 2.08687 0.00134 0.00000 0.02598 0.02495 2.11182 A34 2.08051 -0.00186 0.00000 -0.00437 -0.00555 2.07496 A35 2.08418 -0.00230 0.00000 0.00139 -0.00025 2.08393 A36 2.06596 0.00503 0.00000 0.03069 0.03144 2.09740 A37 2.08605 -0.00250 0.00000 -0.02454 -0.02405 2.06200 A38 1.92987 0.00018 0.00000 -0.00901 -0.00860 1.92127 A39 1.88445 0.00028 0.00000 0.00157 0.00331 1.88776 A40 1.96779 -0.00266 0.00000 -0.02377 -0.02682 1.94096 A41 1.85300 -0.00014 0.00000 -0.00418 -0.00489 1.84811 A42 1.93962 0.00145 0.00000 0.00988 0.01011 1.94973 A43 1.88397 0.00104 0.00000 0.02752 0.02875 1.91272 A44 1.96404 0.00091 0.00000 -0.00120 -0.00358 1.96046 A45 1.85345 -0.00087 0.00000 -0.01227 -0.01224 1.84121 A46 1.94684 0.00029 0.00000 -0.00038 0.00102 1.94786 A47 1.88141 0.00042 0.00000 0.02193 0.02352 1.90493 A48 1.94875 -0.00108 0.00000 -0.00715 -0.00733 1.94142 A49 1.86254 0.00032 0.00000 -0.00010 -0.00047 1.86207 D1 -0.08417 -0.00051 0.00000 -0.04445 -0.04401 -0.12818 D2 -2.86836 0.00019 0.00000 -0.05325 -0.05350 -2.92187 D3 1.83898 -0.00115 0.00000 -0.07585 -0.07737 1.76161 D4 3.05316 0.00045 0.00000 0.04943 0.05010 3.10327 D5 0.26897 0.00116 0.00000 0.04062 0.04061 0.30958 D6 -1.30687 -0.00018 0.00000 0.01802 0.01674 -1.29013 D7 0.15307 -0.00018 0.00000 0.02569 0.02491 0.17798 D8 -2.98476 -0.00103 0.00000 -0.05741 -0.05797 -3.04273 D9 -0.01089 0.00098 0.00000 0.04473 0.04488 0.03399 D10 -2.72410 0.00115 0.00000 0.07448 0.07417 -2.64993 D11 1.83061 0.00047 0.00000 0.04667 0.04587 1.87648 D12 2.74092 0.00036 0.00000 0.06440 0.06485 2.80577 D13 0.02771 0.00053 0.00000 0.09416 0.09414 0.12185 D14 -1.70076 -0.00015 0.00000 0.06635 0.06584 -1.63493 D15 -1.74900 0.00192 0.00000 0.11456 0.11299 -1.63601 D16 1.82098 0.00209 0.00000 0.14431 0.14228 1.96326 D17 0.09250 0.00141 0.00000 0.11651 0.11398 0.20648 D18 -1.03122 0.00138 0.00000 -0.06930 -0.07098 -1.10220 D19 1.10028 -0.00060 0.00000 -0.07994 -0.08090 1.01938 D20 -3.10863 -0.00166 0.00000 -0.08370 -0.08401 3.09054 D21 0.89243 0.00196 0.00000 -0.08338 -0.08415 0.80828 D22 3.02392 -0.00002 0.00000 -0.09403 -0.09407 2.92985 D23 -1.18499 -0.00108 0.00000 -0.09778 -0.09718 -1.28217 D24 -3.13407 0.00169 0.00000 -0.08680 -0.08743 3.06168 D25 -1.00258 -0.00030 0.00000 -0.09744 -0.09734 -1.09992 D26 1.07170 -0.00136 0.00000 -0.10119 -0.10045 0.97124 D27 0.10271 -0.00116 0.00000 -0.02897 -0.02925 0.07346 D28 -3.07436 -0.00039 0.00000 0.00926 0.00854 -3.06582 D29 2.85125 -0.00105 0.00000 -0.05846 -0.05838 2.79286 D30 -0.32583 -0.00028 0.00000 -0.02022 -0.02059 -0.34641 D31 -1.85323 0.00116 0.00000 -0.01121 -0.00876 -1.86199 D32 1.25289 0.00193 0.00000 0.02702 0.02903 1.28192 D33 -1.07527 0.00205 0.00000 -0.07465 -0.07485 -1.15011 D34 3.10698 0.00019 0.00000 -0.09887 -0.09922 3.00776 D35 1.04964 0.00179 0.00000 -0.07097 -0.07227 0.97737 D36 0.88106 0.00149 0.00000 -0.07868 -0.07888 0.80218 D37 -1.21988 -0.00038 0.00000 -0.10289 -0.10325 -1.32313 D38 3.00596 0.00123 0.00000 -0.07500 -0.07630 2.92966 D39 2.97513 0.00127 0.00000 -0.07496 -0.07476 2.90037 D40 0.87419 -0.00059 0.00000 -0.09918 -0.09913 0.77506 D41 -1.18315 0.00101 0.00000 -0.07128 -0.07218 -1.25534 D42 -0.15926 0.00066 0.00000 0.00012 0.00078 -0.15848 D43 3.01412 -0.00001 0.00000 -0.03412 -0.03308 2.98104 D44 1.17488 -0.00110 0.00000 -0.05511 -0.05630 1.11858 D45 -1.64086 -0.00143 0.00000 -0.07582 -0.07719 -1.71805 D46 2.97504 -0.00103 0.00000 -0.05686 -0.05708 2.91796 D47 0.15931 -0.00136 0.00000 -0.07757 -0.07797 0.08134 D48 -0.54048 -0.00256 0.00000 -0.03277 -0.03150 -0.57198 D49 2.92696 -0.00289 0.00000 -0.05348 -0.05239 2.87458 D50 0.86541 -0.00111 0.00000 -0.11237 -0.11140 0.75401 D51 2.88563 -0.00103 0.00000 -0.12135 -0.12000 2.76563 D52 -1.31789 -0.00116 0.00000 -0.10052 -0.09855 -1.41644 D53 2.60914 0.00021 0.00000 -0.12141 -0.12238 2.48675 D54 -1.65383 0.00029 0.00000 -0.13039 -0.13098 -1.78481 D55 0.42584 0.00016 0.00000 -0.10956 -0.10953 0.31631 D56 -0.89987 -0.00059 0.00000 -0.08831 -0.08869 -0.98856 D57 1.12036 -0.00051 0.00000 -0.09729 -0.09729 1.02307 D58 -3.08317 -0.00064 0.00000 -0.07645 -0.07583 3.12418 D59 -1.08620 -0.00169 0.00000 -0.06484 -0.06520 -1.15140 D60 1.73371 0.00059 0.00000 0.04657 0.04743 1.78114 D61 -2.87199 -0.00263 0.00000 -0.05542 -0.05677 -2.92877 D62 -0.05208 -0.00035 0.00000 0.05599 0.05586 0.00378 D63 0.65275 -0.00066 0.00000 -0.08229 -0.08355 0.56919 D64 -2.81052 0.00162 0.00000 0.02912 0.02908 -2.78144 D65 1.06118 0.00208 0.00000 -0.06161 -0.06329 0.99789 D66 3.11567 0.00255 0.00000 -0.04330 -0.04436 3.07131 D67 -1.14481 0.00258 0.00000 -0.05073 -0.05145 -1.19626 D68 -0.69946 -0.00188 0.00000 -0.05899 -0.05998 -0.75944 D69 1.35504 -0.00141 0.00000 -0.04068 -0.04105 1.31399 D70 -2.90544 -0.00139 0.00000 -0.04811 -0.04814 -2.95358 D71 2.81450 0.00048 0.00000 -0.08252 -0.08369 2.73081 D72 -1.41418 0.00095 0.00000 -0.06422 -0.06476 -1.47895 D73 0.60852 0.00098 0.00000 -0.07165 -0.07185 0.53667 D74 -0.01559 0.00191 0.00000 0.12521 0.12497 0.10938 D75 2.79637 0.00366 0.00000 0.15660 0.15579 2.95216 D76 -2.83670 -0.00096 0.00000 0.00854 0.00908 -2.82762 D77 -0.02474 0.00079 0.00000 0.03993 0.03989 0.01516 D78 0.17111 -0.00076 0.00000 0.12772 0.12650 0.29761 D79 -1.86679 -0.00048 0.00000 0.12968 0.12880 -1.73799 D80 2.37606 -0.00051 0.00000 0.12048 0.11919 2.49525 D81 -2.00687 -0.00010 0.00000 0.15008 0.15022 -1.85666 D82 2.23841 0.00018 0.00000 0.15204 0.15252 2.39093 D83 0.19808 0.00015 0.00000 0.14284 0.14291 0.34099 D84 2.25105 -0.00133 0.00000 0.13349 0.13287 2.38392 D85 0.21315 -0.00106 0.00000 0.13545 0.13517 0.34832 D86 -1.82718 -0.00109 0.00000 0.12625 0.12556 -1.70162 Item Value Threshold Converged? Maximum Force 0.026185 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.334490 0.001800 NO RMS Displacement 0.082162 0.001200 NO Predicted change in Energy=-5.254388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293155 1.190873 -0.091822 2 6 0 0.243081 0.586587 -0.932252 3 6 0 0.290972 -0.770209 -0.782746 4 6 0 1.352217 -1.082647 0.203676 5 8 0 1.824048 0.140407 0.668229 6 1 0 -0.189529 1.117698 -1.747912 7 1 0 -0.001735 -1.499850 -1.501599 8 8 0 1.634716 2.321410 0.061900 9 8 0 1.783453 -2.125288 0.584190 10 6 0 -1.473217 -1.338414 0.416577 11 6 0 -1.350470 1.379916 0.512878 12 6 0 -0.962857 0.671845 1.609233 13 6 0 -1.082654 -0.694397 1.596029 14 1 0 -1.374653 -2.404556 0.325770 15 1 0 -1.088542 2.416068 0.421677 16 1 0 -0.397838 1.134473 2.393699 17 1 0 -0.614464 -1.251441 2.385377 18 6 0 -2.427456 -0.680800 -0.561326 19 1 0 -2.136200 -0.912666 -1.577742 20 1 0 -3.408687 -1.122858 -0.425383 21 6 0 -2.509685 0.863613 -0.320558 22 1 0 -3.403091 1.087280 0.255023 23 1 0 -2.599195 1.401270 -1.254258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474495 0.000000 3 C 2.308156 1.365848 0.000000 4 C 2.293404 2.303662 1.482190 0.000000 5 O 1.401072 2.293484 2.298884 1.390789 0.000000 6 H 2.224037 1.065144 2.174079 3.320722 3.293528 7 H 3.302151 2.176537 1.065272 2.217027 3.275985 8 O 1.190970 2.436102 3.475224 3.418700 2.271620 9 O 3.419694 3.467940 2.435622 1.190737 2.267616 10 C 3.782667 2.910438 2.207622 2.844963 3.622456 11 C 2.718484 2.292853 2.999335 3.669379 3.411463 12 C 2.872728 2.814374 3.061563 3.226980 2.989106 13 C 3.470958 3.129009 2.747939 2.831604 3.163326 14 H 4.496519 3.625827 2.583448 3.032848 4.101926 15 H 2.727135 2.636919 3.675058 4.271514 3.704403 16 H 3.006735 3.431166 3.767237 3.574145 2.983654 17 H 3.967419 3.888494 3.329925 2.942132 3.291227 18 C 4.191245 2.979199 2.728896 3.877195 4.501275 19 H 4.288741 2.885376 2.558022 3.920637 4.672998 20 H 5.250898 4.063808 3.733571 4.802452 5.493027 21 C 3.823742 2.833484 3.275159 4.356264 4.503550 22 H 4.710176 3.867155 4.263019 5.227253 5.328254 23 H 4.067666 2.974211 3.645642 4.889690 4.985058 6 7 8 9 10 6 H 0.000000 7 H 2.635810 0.000000 8 O 2.837642 4.441231 0.000000 9 O 4.455145 2.815775 4.479736 0.000000 10 C 3.516440 2.422957 4.814494 3.354574 0.000000 11 C 2.554939 3.764340 3.162456 4.702448 2.722803 12 C 3.473794 3.913731 3.444225 4.051776 2.392496 13 C 3.906828 3.378231 4.339671 3.359441 1.399429 14 H 4.255696 2.458185 5.608982 3.180944 1.074533 15 H 2.683488 4.496060 2.748551 5.375749 3.774140 16 H 4.146881 4.719100 3.313213 4.319536 3.343743 17 H 4.783039 3.942807 4.818985 3.123762 2.149696 18 C 3.106589 2.727468 5.089491 4.596794 1.516353 19 H 2.817953 2.215067 5.231393 4.637681 2.144322 20 H 4.139101 3.592727 6.126691 5.383533 2.121652 21 C 2.735877 3.642887 4.409932 5.308779 2.542942 22 H 3.786774 4.620410 5.190364 6.109762 3.103950 23 H 2.476004 3.901855 4.528237 5.918117 3.400792 11 12 13 14 15 11 C 0.000000 12 C 1.361471 0.000000 13 C 2.355359 1.371548 0.000000 14 H 3.789172 3.358735 2.150225 0.000000 15 H 1.072630 2.113859 3.324775 4.830059 0.000000 16 H 2.122555 1.071754 2.109506 4.213695 2.451210 17 H 3.312400 2.103047 1.073578 2.479827 4.187062 18 C 2.561320 2.947207 2.542215 2.206054 3.514196 19 H 3.200624 3.747562 3.351182 2.535557 4.021906 20 H 3.373495 3.652768 3.111288 2.518785 4.315621 21 C 1.518210 2.480634 2.852563 3.519513 2.231742 22 H 2.089349 2.821563 3.218244 4.038873 2.674058 23 H 2.163917 3.377757 3.849136 4.298873 2.473993 16 17 18 19 20 16 H 0.000000 17 H 2.395742 0.000000 18 C 4.018301 3.506513 0.000000 19 H 4.794270 4.258727 1.082448 0.000000 20 H 4.701913 3.965424 1.084763 1.729548 0.000000 21 C 3.449703 3.922677 1.565229 2.207979 2.182948 22 H 3.688863 4.217163 2.178163 2.993965 2.312509 23 H 4.269045 4.921684 2.201059 2.381870 2.777325 21 22 23 21 C 0.000000 22 H 1.086046 0.000000 23 H 1.081149 1.738611 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.405625 1.193099 -0.273211 2 6 0 0.314439 0.655137 -1.106305 3 6 0 0.379125 -0.708981 -1.083134 4 6 0 1.495356 -1.096982 -0.188499 5 8 0 1.984456 0.084511 0.358446 6 1 0 -0.166058 1.252636 -1.845664 7 1 0 0.051657 -1.374166 -1.848050 8 8 0 1.748019 2.308984 -0.036617 9 8 0 1.953605 -2.164716 0.071901 10 6 0 -1.312263 -1.402829 0.154354 11 6 0 -1.201573 1.296989 0.489599 12 6 0 -0.749329 0.497467 1.494509 13 6 0 -0.861027 -0.863298 1.364187 14 1 0 -1.212138 -2.455274 -0.037884 15 1 0 -0.951662 2.340040 0.478445 16 1 0 -0.144647 0.893911 2.285616 17 1 0 -0.346299 -1.483850 2.073088 18 6 0 -2.323368 -0.670634 -0.706392 19 1 0 -2.087420 -0.806691 -1.754014 20 1 0 -3.292741 -1.134212 -0.557657 21 6 0 -2.401899 0.844782 -0.322612 22 1 0 -3.263436 1.005572 0.318791 23 1 0 -2.546412 1.463313 -1.197493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348895 0.9000652 0.6791337 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9829877111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013054 0.002832 0.004420 Ang= -1.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606208944 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0019 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 -0.008131449 -0.001189459 0.010482744 2 6 0.001661612 0.003502653 -0.003167081 3 6 0.000577716 -0.002215774 -0.000609854 4 6 0.001468486 0.000259013 -0.001192530 5 8 0.002587330 0.000269598 -0.003273924 6 1 0.000771716 0.001025999 0.000516415 7 1 -0.001242094 -0.000661579 0.000869657 8 8 0.004207671 0.001855316 -0.003361039 9 8 0.000108636 -0.001531736 0.001483306 10 6 0.009966918 0.008382144 0.016005283 11 6 0.001239695 0.003029363 -0.010511512 12 6 -0.000694110 0.018838809 0.005437765 13 6 -0.004297100 -0.033765233 -0.017328393 14 1 -0.000052867 0.000254790 0.003912919 15 1 -0.001828593 0.000738225 0.001154438 16 1 0.000528644 0.001583378 -0.001071776 17 1 -0.002434884 -0.003475380 -0.002009906 18 6 -0.001884413 0.004518313 0.001673947 19 1 -0.000754662 0.001607714 -0.000178951 20 1 -0.000923976 0.002212722 0.002262910 21 6 -0.001539552 -0.002462281 0.000609096 22 1 -0.001199975 -0.002134577 -0.001041659 23 1 0.001865249 -0.000642021 -0.000661854 ------------------------------------------------------------------- Cartesian Forces: Max 0.033765233 RMS 0.006335157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023706572 RMS 0.002998149 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08248 -0.00401 0.00594 0.01168 0.01527 Eigenvalues --- 0.01639 0.01864 0.02259 0.02269 0.02622 Eigenvalues --- 0.03019 0.03189 0.03465 0.04064 0.04482 Eigenvalues --- 0.04830 0.05059 0.05321 0.06216 0.07037 Eigenvalues --- 0.07263 0.07359 0.07672 0.07888 0.08220 Eigenvalues --- 0.08972 0.09103 0.09885 0.11131 0.11826 Eigenvalues --- 0.12853 0.13167 0.13827 0.14495 0.15456 Eigenvalues --- 0.15816 0.19071 0.20263 0.24032 0.24882 Eigenvalues --- 0.25116 0.25751 0.27221 0.29347 0.29959 Eigenvalues --- 0.30294 0.35512 0.35524 0.35784 0.35796 Eigenvalues --- 0.35804 0.35813 0.36004 0.36041 0.36270 Eigenvalues --- 0.37086 0.37132 0.39404 0.45389 0.58440 Eigenvalues --- 0.65423 1.10363 1.146611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.54109 0.49363 0.26796 -0.18458 -0.16560 D63 D49 D2 D48 D54 1 -0.14995 0.14444 -0.12230 0.11979 -0.11812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00170 -0.00384 0.00586 -0.08248 2 R2 0.06725 0.02808 0.00049 -0.00401 3 R3 -0.00025 0.00441 -0.00081 0.00594 4 R4 0.01174 -0.18458 -0.00082 0.01168 5 R5 0.00259 -0.00241 0.00080 0.01527 6 R6 -0.33823 0.54109 -0.00304 0.01639 7 R7 0.00360 -0.00515 -0.00047 0.01864 8 R8 0.00257 -0.00244 -0.00047 0.02259 9 R9 -0.30622 0.49363 -0.00066 0.02269 10 R10 0.07120 0.02055 -0.00014 0.02622 11 R11 -0.00022 0.00492 -0.00004 0.03019 12 R12 0.01525 -0.08610 -0.00332 0.03189 13 R13 0.00081 -0.00439 0.00003 0.03465 14 R14 0.01400 0.00469 0.00065 0.04064 15 R15 0.02251 -0.10768 -0.00116 0.04482 16 R16 0.00111 -0.00400 0.00208 0.04830 17 R17 0.00190 0.01346 -0.00418 0.05059 18 R18 -0.25640 0.26796 0.00087 0.05321 19 R19 -0.00012 0.00584 0.00317 0.06216 20 R20 -0.00041 0.00635 -0.00170 0.07037 21 R21 0.00025 0.00305 0.00024 0.07263 22 R22 -0.00049 0.00308 -0.00026 0.07359 23 R23 -0.26787 0.00073 -0.00512 0.07672 24 R24 -0.00069 0.00367 -0.00128 0.07888 25 R25 0.00045 0.00263 -0.00007 0.08220 26 A1 -0.07681 -0.01231 0.00006 0.08972 27 A2 0.00483 0.00611 0.00133 0.09103 28 A3 0.06383 0.00317 0.00114 0.09885 29 A4 0.03669 0.02937 -0.00258 0.11131 30 A5 -0.13963 -0.01258 -0.00241 0.11826 31 A6 0.06724 -0.03999 0.00586 0.12853 32 A7 0.05459 0.02705 -0.00129 0.13167 33 A8 0.02232 0.00003 -0.00233 0.13827 34 A9 0.01998 -0.07653 0.00239 0.14495 35 A10 0.02656 0.03492 -0.00268 0.15456 36 A11 0.05887 0.02452 -0.00482 0.15816 37 A12 0.03215 0.01488 -0.01162 0.19071 38 A13 -0.14221 -0.01031 -0.00003 0.20263 39 A14 0.05921 -0.05446 0.00325 0.24032 40 A15 0.02083 -0.06968 0.00625 0.24882 41 A16 -0.07117 -0.01381 0.00984 0.25116 42 A17 0.00815 0.00389 0.00069 0.25751 43 A18 0.06325 0.00998 0.00528 0.27221 44 A19 0.04461 -0.03795 0.00205 0.29347 45 A20 0.00581 -0.03539 0.01263 0.29959 46 A21 0.04572 -0.03087 0.00248 0.30294 47 A22 0.03797 -0.07804 0.00066 0.35512 48 A23 0.05822 0.00158 -0.00143 0.35524 49 A24 -0.15946 0.02035 0.00099 0.35784 50 A25 0.07016 0.02659 -0.00313 0.35796 51 A26 0.01511 -0.06132 -0.00107 0.35804 52 A27 0.04230 -0.01946 0.00107 0.35813 53 A28 0.02437 -0.07182 -0.00382 0.36004 54 A29 0.05316 0.00061 -0.00146 0.36041 55 A30 -0.15086 0.03492 -0.01275 0.36270 56 A31 0.06871 0.01813 0.00206 0.37086 57 A32 0.05878 -0.00038 0.00169 0.37132 58 A33 -0.01252 0.01137 0.01974 0.39404 59 A34 -0.04719 -0.01353 -0.01116 0.45389 60 A35 0.05760 0.00491 0.00041 0.58440 61 A36 -0.00980 0.00917 0.00373 0.65423 62 A37 -0.04572 -0.01977 -0.00049 1.10363 63 A38 -0.00026 0.01059 0.00346 1.14661 64 A39 -0.00759 -0.00935 0.000001000.00000 65 A40 0.06208 0.02204 0.000001000.00000 66 A41 0.00345 -0.00695 0.000001000.00000 67 A42 -0.04658 -0.01486 0.000001000.00000 68 A43 -0.01338 -0.00299 0.000001000.00000 69 A44 0.04916 0.04455 0.000001000.00000 70 A45 0.00804 -0.01509 0.000001000.00000 71 A46 -0.00605 0.00750 0.000001000.00000 72 A47 -0.01081 -0.01479 0.000001000.00000 73 A48 -0.04036 -0.01651 0.000001000.00000 74 A49 0.00000 -0.00911 0.000001000.00000 75 D1 -0.11643 0.00299 0.000001000.00000 76 D2 -0.00226 -0.12230 0.000001000.00000 77 D3 -0.06515 -0.00802 0.000001000.00000 78 D4 -0.01214 0.04281 0.000001000.00000 79 D5 0.10203 -0.08248 0.000001000.00000 80 D6 0.03915 0.03180 0.000001000.00000 81 D7 0.20563 -0.00573 0.000001000.00000 82 D8 0.11101 -0.04049 0.000001000.00000 83 D9 -0.00375 -0.00534 0.000001000.00000 84 D10 0.16688 -0.11555 0.000001000.00000 85 D11 0.08696 -0.04635 0.000001000.00000 86 D12 -0.17446 0.11788 0.000001000.00000 87 D13 -0.00383 0.00767 0.000001000.00000 88 D14 -0.08375 0.07686 0.000001000.00000 89 D15 -0.09955 0.02886 0.000001000.00000 90 D16 0.07108 -0.08135 0.000001000.00000 91 D17 -0.00883 -0.01215 0.000001000.00000 92 D18 -0.12386 0.00781 0.000001000.00000 93 D19 -0.05649 -0.00884 0.000001000.00000 94 D20 0.02310 -0.00489 0.000001000.00000 95 D21 -0.06069 0.02554 0.000001000.00000 96 D22 0.00668 0.00888 0.000001000.00000 97 D23 0.08627 0.01284 0.000001000.00000 98 D24 0.01369 0.02231 0.000001000.00000 99 D25 0.08106 0.00566 0.000001000.00000 100 D26 0.16065 0.00961 0.000001000.00000 101 D27 0.12687 0.00642 0.000001000.00000 102 D28 0.00985 -0.02115 0.000001000.00000 103 D29 0.02796 0.11781 0.000001000.00000 104 D30 -0.08906 0.09024 0.000001000.00000 105 D31 0.05997 0.00208 0.000001000.00000 106 D32 -0.05704 -0.02549 0.000001000.00000 107 D33 0.09549 -0.01101 0.000001000.00000 108 D34 0.02376 0.00253 0.000001000.00000 109 D35 -0.05930 -0.00742 0.000001000.00000 110 D36 0.15651 0.01011 0.000001000.00000 111 D37 0.08477 0.02365 0.000001000.00000 112 D38 0.00171 0.01370 0.000001000.00000 113 D39 0.01920 -0.01510 0.000001000.00000 114 D40 -0.05253 -0.00156 0.000001000.00000 115 D41 -0.13559 -0.01151 0.000001000.00000 116 D42 -0.21033 0.00122 0.000001000.00000 117 D43 -0.10550 0.02592 0.000001000.00000 118 D44 -0.05871 0.00897 0.000001000.00000 119 D45 -0.05860 0.03362 0.000001000.00000 120 D46 0.01392 -0.04925 0.000001000.00000 121 D47 0.01403 -0.02460 0.000001000.00000 122 D48 -0.07689 0.11979 0.000001000.00000 123 D49 -0.07678 0.14444 0.000001000.00000 124 D50 0.05720 -0.02282 0.000001000.00000 125 D51 0.05694 -0.03067 0.000001000.00000 126 D52 0.07330 -0.02696 0.000001000.00000 127 D53 0.06524 -0.11028 0.000001000.00000 128 D54 0.06498 -0.11812 0.000001000.00000 129 D55 0.08134 -0.11442 0.000001000.00000 130 D56 -0.02143 0.04698 0.000001000.00000 131 D57 -0.02169 0.03914 0.000001000.00000 132 D58 -0.00533 0.04284 0.000001000.00000 133 D59 0.06240 -0.03864 0.000001000.00000 134 D60 0.05180 -0.05430 0.000001000.00000 135 D61 -0.01059 0.02222 0.000001000.00000 136 D62 -0.02119 0.00657 0.000001000.00000 137 D63 0.06693 -0.14995 0.000001000.00000 138 D64 0.05632 -0.16560 0.000001000.00000 139 D65 -0.03257 0.01132 0.000001000.00000 140 D66 -0.01400 0.00822 0.000001000.00000 141 D67 -0.01241 -0.00746 0.000001000.00000 142 D68 -0.03799 0.11729 0.000001000.00000 143 D69 -0.01942 0.11419 0.000001000.00000 144 D70 -0.01783 0.09851 0.000001000.00000 145 D71 0.03974 -0.04747 0.000001000.00000 146 D72 0.05831 -0.05057 0.000001000.00000 147 D73 0.05990 -0.06625 0.000001000.00000 148 D74 -0.01375 0.02502 0.000001000.00000 149 D75 -0.00808 0.00579 0.000001000.00000 150 D76 -0.00722 0.03736 0.000001000.00000 151 D77 -0.00155 0.01814 0.000001000.00000 152 D78 -0.01601 0.01179 0.000001000.00000 153 D79 -0.04830 0.01329 0.000001000.00000 154 D80 -0.01769 0.04339 0.000001000.00000 155 D81 -0.02729 -0.00732 0.000001000.00000 156 D82 -0.05958 -0.00582 0.000001000.00000 157 D83 -0.02897 0.02428 0.000001000.00000 158 D84 0.00493 0.01209 0.000001000.00000 159 D85 -0.02735 0.01359 0.000001000.00000 160 D86 0.00326 0.04369 0.000001000.00000 RFO step: Lambda0=4.143760249D-04 Lambda=-6.30883198D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07108685 RMS(Int)= 0.00270479 Iteration 2 RMS(Cart)= 0.00331205 RMS(Int)= 0.00073600 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00073599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78639 0.00122 0.00000 0.00566 0.00603 2.79242 R2 2.64764 0.00035 0.00000 -0.00494 -0.00452 2.64312 R3 2.25061 0.00253 0.00000 0.00380 0.00380 2.25440 R4 2.58108 0.00431 0.00000 0.04995 0.04924 2.63032 R5 2.01283 -0.00020 0.00000 0.00007 0.00007 2.01290 R6 4.33286 -0.00080 0.00000 -0.04836 -0.04894 4.28393 R7 2.80093 0.00103 0.00000 0.00801 0.00751 2.80844 R8 2.01307 0.00021 0.00000 0.00145 0.00145 2.01453 R9 4.17180 0.00148 0.00000 -0.02491 -0.02454 4.14727 R10 2.62821 0.00115 0.00000 -0.00081 -0.00089 2.62733 R11 2.25017 0.00185 0.00000 0.00223 0.00223 2.25240 R12 2.64454 -0.02371 0.00000 -0.07555 -0.07511 2.56943 R13 2.03057 -0.00059 0.00000 -0.00070 -0.00070 2.02987 R14 2.86549 0.00455 0.00000 0.02389 0.02435 2.88984 R15 2.57281 0.00352 0.00000 0.03960 0.03967 2.61248 R16 2.02698 0.00017 0.00000 0.00112 0.00112 2.02810 R17 2.86900 -0.00059 0.00000 0.00178 0.00124 2.87024 R18 2.59185 0.02256 0.00000 0.08649 0.08701 2.67886 R19 2.02532 0.00018 0.00000 0.00008 0.00008 2.02541 R20 2.02877 -0.00074 0.00000 -0.00334 -0.00334 2.02543 R21 2.04553 -0.00038 0.00000 -0.00114 -0.00114 2.04439 R22 2.04991 0.00022 0.00000 0.00029 0.00029 2.05019 R23 2.95785 -0.00456 0.00000 -0.07003 -0.07011 2.88774 R24 2.05233 0.00000 0.00000 0.00003 0.00003 2.05236 R25 2.04308 0.00010 0.00000 -0.00005 -0.00005 2.04302 A1 1.84604 0.00004 0.00000 0.00519 0.00354 1.84958 A2 2.30076 0.00024 0.00000 0.00279 0.00042 2.30118 A3 2.13297 0.00004 0.00000 0.00136 -0.00098 2.13198 A4 1.89626 -0.00077 0.00000 -0.00642 -0.00601 1.89025 A5 2.11925 0.00048 0.00000 0.00175 0.00181 2.12106 A6 1.56471 0.00157 0.00000 -0.01826 -0.01766 1.54705 A7 2.20605 0.00035 0.00000 -0.00160 -0.00223 2.20382 A8 1.87453 -0.00006 0.00000 -0.00035 -0.00146 1.87307 A9 1.59864 -0.00136 0.00000 0.03080 0.03121 1.62985 A10 1.88320 0.00024 0.00000 -0.00664 -0.00660 1.87661 A11 2.21042 -0.00063 0.00000 0.00156 0.00116 2.21159 A12 1.86202 0.00089 0.00000 -0.01457 -0.01520 1.84681 A13 2.09607 0.00016 0.00000 -0.01332 -0.01389 2.08218 A14 1.72781 0.00000 0.00000 0.03838 0.03892 1.76673 A15 1.54152 -0.00038 0.00000 0.01734 0.01780 1.55932 A16 1.85441 -0.00077 0.00000 0.00289 0.00189 1.85630 A17 2.28704 0.00064 0.00000 0.00180 0.00209 2.28913 A18 2.14173 0.00013 0.00000 -0.00463 -0.00436 2.13737 A19 1.92793 0.00156 0.00000 0.01630 0.01647 1.94440 A20 1.68745 0.00176 0.00000 -0.00849 -0.00857 1.67888 A21 1.70738 0.00105 0.00000 0.03720 0.03714 1.74452 A22 1.61173 -0.00122 0.00000 -0.01064 -0.01020 1.60153 A23 2.09697 -0.00341 0.00000 -0.02505 -0.02476 2.07221 A24 2.11716 0.00079 0.00000 0.01055 0.00959 2.12674 A25 2.01919 0.00213 0.00000 0.00913 0.00965 2.02884 A26 1.70089 -0.00149 0.00000 0.00197 0.00323 1.70412 A27 1.68195 0.00063 0.00000 0.01136 0.01121 1.69316 A28 1.63785 0.00157 0.00000 0.03900 0.03783 1.67568 A29 2.09594 0.00063 0.00000 0.00331 0.00307 2.09901 A30 2.07439 -0.00191 0.00000 -0.03773 -0.03892 2.03547 A31 2.05814 0.00104 0.00000 0.01625 0.01620 2.07434 A32 2.07767 -0.00260 0.00000 -0.01515 -0.01573 2.06194 A33 2.11182 -0.00067 0.00000 -0.00371 -0.00347 2.10835 A34 2.07496 0.00305 0.00000 0.01544 0.01556 2.09052 A35 2.08393 -0.00006 0.00000 -0.01139 -0.01247 2.07146 A36 2.09740 -0.00413 0.00000 -0.01672 -0.01770 2.07971 A37 2.06200 0.00446 0.00000 0.04885 0.04829 2.11029 A38 1.92127 -0.00012 0.00000 0.00313 0.00424 1.92550 A39 1.88776 -0.00085 0.00000 0.01511 0.01600 1.90376 A40 1.94096 0.00409 0.00000 0.01562 0.01262 1.95358 A41 1.84811 0.00148 0.00000 0.01443 0.01354 1.86165 A42 1.94973 -0.00283 0.00000 -0.02822 -0.02731 1.92242 A43 1.91272 -0.00189 0.00000 -0.01912 -0.01848 1.89424 A44 1.96046 -0.00063 0.00000 -0.01307 -0.01680 1.94367 A45 1.84121 0.00212 0.00000 0.02163 0.02245 1.86366 A46 1.94786 -0.00048 0.00000 0.00878 0.00967 1.95752 A47 1.90493 -0.00203 0.00000 -0.02276 -0.02205 1.88288 A48 1.94142 0.00062 0.00000 -0.01046 -0.00884 1.93257 A49 1.86207 0.00047 0.00000 0.01834 0.01741 1.87949 D1 -0.12818 0.00186 0.00000 0.03231 0.03223 -0.09595 D2 -2.92187 0.00164 0.00000 0.04977 0.04981 -2.87206 D3 1.76161 0.00227 0.00000 0.02481 0.02401 1.78561 D4 3.10327 -0.00230 0.00000 -0.09011 -0.09008 3.01319 D5 0.30958 -0.00252 0.00000 -0.07266 -0.07250 0.23708 D6 -1.29013 -0.00189 0.00000 -0.09762 -0.09830 -1.38843 D7 0.17798 -0.00160 0.00000 -0.05641 -0.05685 0.12113 D8 -3.04273 0.00208 0.00000 0.05145 0.05082 -2.99191 D9 0.03399 -0.00120 0.00000 0.00394 0.00395 0.03794 D10 -2.64993 -0.00079 0.00000 0.05014 0.05030 -2.59963 D11 1.87648 -0.00073 0.00000 0.03834 0.03864 1.91512 D12 2.80577 -0.00095 0.00000 -0.01385 -0.01373 2.79204 D13 0.12185 -0.00054 0.00000 0.03235 0.03262 0.15447 D14 -1.63493 -0.00049 0.00000 0.02055 0.02096 -1.61396 D15 -1.63601 -0.00265 0.00000 0.02661 0.02612 -1.60989 D16 1.96326 -0.00224 0.00000 0.07280 0.07247 2.03573 D17 0.20648 -0.00219 0.00000 0.06101 0.06082 0.26729 D18 -1.10220 0.00037 0.00000 -0.04323 -0.04340 -1.14560 D19 1.01938 0.00084 0.00000 -0.03687 -0.03696 0.98242 D20 3.09054 0.00224 0.00000 -0.01242 -0.01165 3.07889 D21 0.80828 0.00007 0.00000 -0.05606 -0.05561 0.75267 D22 2.92985 0.00055 0.00000 -0.04971 -0.04916 2.88069 D23 -1.28217 0.00195 0.00000 -0.02526 -0.02385 -1.30602 D24 3.06168 -0.00014 0.00000 -0.04476 -0.04476 3.01693 D25 -1.09992 0.00033 0.00000 -0.03841 -0.03831 -1.13824 D26 0.97124 0.00173 0.00000 -0.01395 -0.01300 0.95824 D27 0.07346 0.00006 0.00000 -0.03939 -0.03918 0.03428 D28 -3.06582 0.00022 0.00000 -0.07149 -0.07162 -3.13744 D29 2.79286 -0.00056 0.00000 -0.07753 -0.07698 2.71588 D30 -0.34641 -0.00041 0.00000 -0.10963 -0.10943 -0.45584 D31 -1.86199 -0.00097 0.00000 -0.03713 -0.03640 -1.89839 D32 1.28192 -0.00082 0.00000 -0.06924 -0.06884 1.21308 D33 -1.15011 -0.00279 0.00000 -0.08635 -0.08642 -1.23653 D34 3.00776 0.00009 0.00000 -0.06676 -0.06699 2.94077 D35 0.97737 -0.00198 0.00000 -0.07841 -0.07927 0.89810 D36 0.80218 -0.00227 0.00000 -0.08295 -0.08326 0.71892 D37 -1.32313 0.00061 0.00000 -0.06336 -0.06384 -1.38697 D38 2.92966 -0.00146 0.00000 -0.07502 -0.07611 2.85355 D39 2.90037 -0.00217 0.00000 -0.09133 -0.09088 2.80949 D40 0.77506 0.00071 0.00000 -0.07175 -0.07145 0.70361 D41 -1.25534 -0.00136 0.00000 -0.08340 -0.08373 -1.33907 D42 -0.15848 0.00098 0.00000 0.05942 0.05979 -0.09869 D43 2.98104 0.00084 0.00000 0.08821 0.08875 3.06979 D44 1.11858 0.00036 0.00000 0.01567 0.01516 1.13374 D45 -1.71805 -0.00142 0.00000 -0.07012 -0.06948 -1.78752 D46 2.91796 0.00183 0.00000 0.04804 0.04726 2.96522 D47 0.08134 0.00005 0.00000 -0.03775 -0.03737 0.04396 D48 -0.57198 0.00056 0.00000 0.03159 0.03094 -0.54105 D49 2.87458 -0.00122 0.00000 -0.05421 -0.05370 2.82088 D50 0.75401 -0.00009 0.00000 -0.10422 -0.10435 0.64966 D51 2.76563 0.00113 0.00000 -0.07690 -0.07654 2.68910 D52 -1.41644 0.00074 0.00000 -0.08127 -0.08118 -1.49762 D53 2.48675 0.00133 0.00000 -0.11937 -0.11961 2.36714 D54 -1.78481 0.00255 0.00000 -0.09205 -0.09180 -1.87661 D55 0.31631 0.00216 0.00000 -0.09641 -0.09644 0.21987 D56 -0.98856 -0.00092 0.00000 -0.14164 -0.14207 -1.13063 D57 1.02307 0.00030 0.00000 -0.11432 -0.11426 0.90881 D58 3.12418 -0.00010 0.00000 -0.11868 -0.11890 3.00529 D59 -1.15140 0.00039 0.00000 0.00331 0.00438 -1.14703 D60 1.78114 -0.00043 0.00000 -0.01369 -0.01279 1.76835 D61 -2.92877 0.00041 0.00000 -0.01220 -0.01174 -2.94051 D62 0.00378 -0.00042 0.00000 -0.02920 -0.02891 -0.02513 D63 0.56919 0.00094 0.00000 0.04163 0.04105 0.61025 D64 -2.78144 0.00012 0.00000 0.02463 0.02388 -2.75756 D65 0.99789 -0.00001 0.00000 -0.10206 -0.10195 0.89593 D66 3.07131 -0.00150 0.00000 -0.12323 -0.12398 2.94733 D67 -1.19626 0.00003 0.00000 -0.08480 -0.08469 -1.28095 D68 -0.75944 0.00114 0.00000 -0.12019 -0.11912 -0.87856 D69 1.31399 -0.00035 0.00000 -0.14137 -0.14115 1.17283 D70 -2.95358 0.00118 0.00000 -0.10294 -0.10186 -3.05544 D71 2.73081 0.00173 0.00000 -0.06520 -0.06464 2.66617 D72 -1.47895 0.00024 0.00000 -0.08637 -0.08667 -1.56562 D73 0.53667 0.00177 0.00000 -0.04794 -0.04738 0.48929 D74 0.10938 -0.00097 0.00000 0.00109 0.00016 0.10954 D75 2.95216 -0.00071 0.00000 0.07400 0.07464 3.02680 D76 -2.82762 0.00027 0.00000 0.01994 0.01940 -2.80822 D77 0.01516 0.00053 0.00000 0.09286 0.09388 0.10904 D78 0.29761 0.00046 0.00000 0.14824 0.14831 0.44592 D79 -1.73799 -0.00049 0.00000 0.14373 0.14418 -1.59381 D80 2.49525 -0.00018 0.00000 0.14152 0.14148 2.63673 D81 -1.85666 -0.00032 0.00000 0.15325 0.15356 -1.70310 D82 2.39093 -0.00127 0.00000 0.14875 0.14942 2.54035 D83 0.34099 -0.00096 0.00000 0.14654 0.14673 0.48771 D84 2.38392 0.00075 0.00000 0.16447 0.16402 2.54794 D85 0.34832 -0.00020 0.00000 0.15997 0.15989 0.50821 D86 -1.70162 0.00011 0.00000 0.15776 0.15719 -1.54443 Item Value Threshold Converged? Maximum Force 0.023707 0.000450 NO RMS Force 0.002998 0.000300 NO Maximum Displacement 0.293868 0.001800 NO RMS Displacement 0.071239 0.001200 NO Predicted change in Energy=-4.634854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271786 1.216476 -0.132217 2 6 0 0.224613 0.567845 -0.948464 3 6 0 0.299848 -0.806887 -0.743904 4 6 0 1.371890 -1.052509 0.255635 5 8 0 1.851727 0.197426 0.630350 6 1 0 -0.208637 1.056981 -1.789687 7 1 0 0.058001 -1.570127 -1.447763 8 8 0 1.652153 2.345833 -0.076783 9 8 0 1.786734 -2.065049 0.728219 10 6 0 -1.489830 -1.338755 0.409616 11 6 0 -1.325705 1.380635 0.492016 12 6 0 -0.940586 0.656008 1.604585 13 6 0 -1.095094 -0.752744 1.571304 14 1 0 -1.449581 -2.409330 0.331679 15 1 0 -1.058290 2.416081 0.401728 16 1 0 -0.352975 1.108928 2.378104 17 1 0 -0.716252 -1.367063 2.363688 18 6 0 -2.402426 -0.622068 -0.586426 19 1 0 -2.036718 -0.757158 -1.595583 20 1 0 -3.389145 -1.071646 -0.550286 21 6 0 -2.535234 0.866954 -0.269642 22 1 0 -3.393891 0.993707 0.383178 23 1 0 -2.721018 1.434773 -1.170690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477686 0.000000 3 C 2.326548 1.391903 0.000000 4 C 2.304071 2.321992 1.486163 0.000000 5 O 1.398679 2.297252 2.303378 1.390321 0.000000 6 H 2.228071 1.065183 2.196867 3.336369 3.292494 7 H 3.311962 2.201814 1.066041 2.212645 3.265004 8 O 1.192979 2.441094 3.494771 3.426044 2.270577 9 O 3.431316 3.490505 2.441505 1.191918 2.265523 10 C 3.801225 2.901521 2.194638 2.880119 3.684369 11 C 2.676485 2.266957 2.992519 3.640478 3.393405 12 C 2.867960 2.807761 3.032184 3.175884 2.992732 13 C 3.518797 3.136051 2.703512 2.811912 3.236042 14 H 4.557138 3.647638 2.604842 3.131684 4.216992 15 H 2.674584 2.623897 3.680290 4.237715 3.666456 16 H 2.992177 3.419420 3.720679 3.485948 2.957395 17 H 4.105669 3.949614 3.317135 2.983818 3.470822 18 C 4.133568 2.906596 2.713161 3.890991 4.499993 19 H 4.121028 2.699632 2.487443 3.890096 4.581050 20 H 5.209084 3.988197 3.703546 4.828801 5.520071 21 C 3.825500 2.857799 3.326312 4.384731 4.528099 22 H 4.699340 3.879200 4.261004 5.188056 5.311465 23 H 4.131412 3.078586 3.785871 4.997286 5.068015 6 7 8 9 10 6 H 0.000000 7 H 2.662651 0.000000 8 O 2.838612 4.444733 0.000000 9 O 4.479780 2.822829 4.485758 0.000000 10 C 3.495417 2.428821 4.866707 3.371183 0.000000 11 C 2.561007 3.792675 3.181632 4.649280 2.725585 12 C 3.495370 3.907645 3.522046 3.951005 2.389289 13 C 3.918823 3.333543 4.456988 3.276868 1.359685 14 H 4.249170 2.478604 5.692027 3.278645 1.074162 15 H 2.715025 4.533936 2.753255 5.318015 3.779561 16 H 4.170612 4.688656 3.402490 4.168285 3.340439 17 H 4.835720 3.894594 5.034962 3.070323 2.101814 18 C 3.013263 2.773882 5.050524 4.621639 1.529240 19 H 2.582762 2.251804 5.054016 4.661483 2.158279 20 H 4.022785 3.596771 6.108850 5.423204 2.144798 21 C 2.785623 3.748627 4.445052 5.317121 2.533657 22 H 3.856317 4.673451 5.244270 6.026103 3.011068 23 H 2.614946 4.102334 4.599054 6.014519 3.421353 11 12 13 14 15 11 C 0.000000 12 C 1.382466 0.000000 13 C 2.401948 1.417591 0.000000 14 H 3.795377 3.357926 2.099192 0.000000 15 H 1.073224 2.135082 3.377975 4.841756 0.000000 16 H 2.139476 1.071799 2.160437 4.215275 2.472282 17 H 3.380006 2.172414 1.071812 2.398574 4.275331 18 C 2.516582 2.927625 2.526260 2.223766 3.466049 19 H 3.071444 3.666009 3.303914 2.605521 3.875050 20 H 3.370142 3.691029 3.140941 2.515783 4.301564 21 C 1.518865 2.469844 2.843679 3.503465 2.243189 22 H 2.106882 2.761264 3.121891 3.919649 2.734688 23 H 2.171271 3.388003 3.866186 4.318656 2.490006 16 17 18 19 20 16 H 0.000000 17 H 2.502541 0.000000 18 C 3.998129 3.478703 0.000000 19 H 4.701856 4.217991 1.081846 0.000000 20 H 4.748546 3.965207 1.084914 1.737989 0.000000 21 C 3.439675 3.903070 1.528128 2.155081 2.136842 22 H 3.638705 4.082329 2.129286 2.970343 2.266508 23 H 4.278755 4.935707 2.161819 2.335243 2.667101 21 22 23 21 C 0.000000 22 H 1.086062 0.000000 23 H 1.081120 1.749800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.404636 1.199180 -0.227793 2 6 0 0.306779 0.693463 -1.077803 3 6 0 0.371659 -0.696829 -1.094359 4 6 0 1.490291 -1.103178 -0.204289 5 8 0 2.007847 0.069405 0.334389 6 1 0 -0.162081 1.311159 -1.808033 7 1 0 0.082046 -1.338863 -1.894583 8 8 0 1.804464 2.303312 -0.017487 9 8 0 1.913693 -2.180017 0.081750 10 6 0 -1.363591 -1.390303 0.056482 11 6 0 -1.154158 1.281511 0.552827 12 6 0 -0.722847 0.389107 1.516568 13 6 0 -0.900236 -0.995993 1.272445 14 1 0 -1.343695 -2.435750 -0.189421 15 1 0 -0.876107 2.316467 0.610827 16 1 0 -0.089068 0.711373 2.318580 17 1 0 -0.490139 -1.729312 1.937911 18 6 0 -2.315680 -0.520343 -0.765266 19 1 0 -2.004943 -0.498391 -1.801293 20 1 0 -3.305901 -0.963242 -0.746766 21 6 0 -2.409250 0.901655 -0.213595 22 1 0 -3.230839 0.930611 0.496113 23 1 0 -2.632919 1.604722 -1.003843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378609 0.8989887 0.6754974 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4924209808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.022777 0.000133 0.008435 Ang= -2.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.604103739 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0020 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 0.005331729 -0.004272274 -0.006055222 2 6 0.001731957 -0.017370602 0.006085113 3 6 0.003657568 0.017747359 -0.005483297 4 6 -0.001980612 0.001880321 0.001048035 5 8 -0.000368296 0.000814972 0.002651187 6 1 0.000570402 0.001256326 0.000572113 7 1 -0.003068034 0.000147892 0.000626787 8 8 -0.002839675 -0.000790129 0.001669175 9 8 0.000598818 0.000739925 -0.001823933 10 6 -0.003582238 -0.005186678 -0.016704239 11 6 0.002470084 -0.009127176 0.010214700 12 6 -0.004337875 -0.007982464 -0.006663205 13 6 0.000413772 0.024415819 0.012297060 14 1 -0.000640680 -0.000023611 -0.000574784 15 1 -0.001495265 -0.000095113 0.001709764 16 1 -0.000131109 -0.000632356 0.000125740 17 1 0.003085124 0.002732980 0.000458873 18 6 -0.000553129 -0.009429327 -0.003771838 19 1 -0.001659295 -0.002960090 0.000073095 20 1 0.000996851 -0.001953308 0.001902121 21 6 -0.000262758 0.005890646 0.002001147 22 1 0.000795098 0.003273467 -0.000355260 23 1 0.001267564 0.000923421 -0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.024415819 RMS 0.005915203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016544676 RMS 0.002877518 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08277 -0.00276 0.00608 0.01166 0.01528 Eigenvalues --- 0.01702 0.01875 0.02303 0.02329 0.02651 Eigenvalues --- 0.03065 0.03201 0.03547 0.04084 0.04466 Eigenvalues --- 0.04869 0.05207 0.05398 0.06180 0.06962 Eigenvalues --- 0.07167 0.07306 0.07676 0.07824 0.08158 Eigenvalues --- 0.08907 0.09108 0.09808 0.11077 0.11818 Eigenvalues --- 0.12773 0.13239 0.13943 0.14563 0.15595 Eigenvalues --- 0.15910 0.19674 0.20043 0.24229 0.24887 Eigenvalues --- 0.25150 0.25583 0.27171 0.29392 0.30190 Eigenvalues --- 0.30324 0.35513 0.35527 0.35784 0.35801 Eigenvalues --- 0.35807 0.35817 0.36014 0.36042 0.36504 Eigenvalues --- 0.37098 0.37136 0.40423 0.45402 0.58591 Eigenvalues --- 0.65535 1.10363 1.146791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.54103 0.49241 0.27067 -0.18078 -0.16537 D63 D49 D2 D68 D48 1 -0.15005 0.14383 -0.12131 0.11920 0.11844 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00054 -0.00391 -0.00048 -0.08277 2 R2 0.06659 0.02855 -0.00167 -0.00276 3 R3 -0.00050 0.00448 -0.00163 0.00608 4 R4 0.00643 -0.18078 -0.00060 0.01166 5 R5 0.00231 -0.00239 -0.00065 0.01528 6 R6 -0.32709 0.54103 0.00109 0.01702 7 R7 0.00463 -0.00534 -0.00014 0.01875 8 R8 0.00219 -0.00248 -0.00045 0.02303 9 R9 -0.29295 0.49241 0.00270 0.02329 10 R10 0.07192 0.02102 -0.00088 0.02651 11 R11 -0.00036 0.00498 -0.00156 0.03065 12 R12 0.01899 -0.08970 0.00077 0.03201 13 R13 0.00078 -0.00438 -0.00069 0.03547 14 R14 0.01380 0.00521 0.00107 0.04084 15 R15 0.01635 -0.10518 -0.00120 0.04466 16 R16 0.00091 -0.00387 0.00133 0.04869 17 R17 -0.00043 0.01435 0.00358 0.05207 18 R18 -0.26602 0.27067 -0.00052 0.05398 19 R19 -0.00011 0.00588 0.00081 0.06180 20 R20 -0.00012 0.00644 0.00011 0.06962 21 R21 0.00031 0.00315 0.00175 0.07167 22 R22 -0.00046 0.00308 0.00009 0.07306 23 R23 -0.26603 -0.00237 0.00202 0.07676 24 R24 -0.00062 0.00378 0.00202 0.07824 25 R25 0.00041 0.00258 0.00060 0.08158 26 A1 -0.07431 -0.01193 -0.00180 0.08907 27 A2 0.01047 0.00758 0.00248 0.09108 28 A3 0.06700 0.00540 -0.00170 0.09808 29 A4 0.04001 0.02815 -0.00214 0.11077 30 A5 -0.14323 -0.01024 -0.00002 0.11818 31 A6 0.06476 -0.03952 -0.00276 0.12773 32 A7 0.05502 0.02861 0.00345 0.13239 33 A8 0.02154 0.00030 -0.00160 0.13943 34 A9 0.01641 -0.07784 0.00129 0.14563 35 A10 0.02716 0.03569 -0.00071 0.15595 36 A11 0.05962 0.02534 0.00262 0.15910 37 A12 0.03355 0.01587 0.01552 0.19674 38 A13 -0.14531 -0.00719 0.00157 0.20043 39 A14 0.05733 -0.05640 -0.00772 0.24229 40 A15 0.01772 -0.06888 -0.00028 0.24887 41 A16 -0.06806 -0.01465 -0.00066 0.25150 42 A17 0.00421 0.00423 -0.00146 0.25583 43 A18 0.06083 0.00971 -0.00555 0.27171 44 A19 0.04835 -0.03699 -0.00193 0.29392 45 A20 0.00511 -0.03466 -0.00956 0.30190 46 A21 0.03965 -0.03136 -0.00083 0.30324 47 A22 0.03879 -0.07796 -0.00068 0.35513 48 A23 0.06149 0.00186 0.00103 0.35527 49 A24 -0.16115 0.01965 -0.00010 0.35784 50 A25 0.06749 0.02966 0.00063 0.35801 51 A26 0.01528 -0.06424 0.00077 0.35807 52 A27 0.03850 -0.01974 -0.00130 0.35817 53 A28 0.01854 -0.07357 0.00146 0.36014 54 A29 0.05152 0.00369 0.00053 0.36042 55 A30 -0.14639 0.03953 0.00892 0.36504 56 A31 0.06485 0.02063 -0.00229 0.37098 57 A32 0.06069 0.00024 -0.00149 0.37136 58 A33 -0.01295 0.01059 -0.02385 0.40423 59 A34 -0.04905 -0.01354 0.00357 0.45402 60 A35 0.06034 0.00419 -0.00039 0.58591 61 A36 -0.00866 0.01022 -0.01037 0.65535 62 A37 -0.05175 -0.01900 0.00032 1.10363 63 A38 0.00270 0.01173 -0.00353 1.14679 64 A39 -0.01183 -0.00894 0.000001000.00000 65 A40 0.06404 0.02146 0.000001000.00000 66 A41 0.00163 -0.00694 0.000001000.00000 67 A42 -0.04734 -0.01557 0.000001000.00000 68 A43 -0.01223 -0.00337 0.000001000.00000 69 A44 0.04926 0.04862 0.000001000.00000 70 A45 0.01020 -0.01424 0.000001000.00000 71 A46 -0.00841 0.00670 0.000001000.00000 72 A47 -0.01000 -0.01688 0.000001000.00000 73 A48 -0.03862 -0.01793 0.000001000.00000 74 A49 -0.00242 -0.00924 0.000001000.00000 75 D1 -0.12058 0.00517 0.000001000.00000 76 D2 -0.01502 -0.12131 0.000001000.00000 77 D3 -0.07256 -0.00566 0.000001000.00000 78 D4 -0.00434 0.04335 0.000001000.00000 79 D5 0.10122 -0.08314 0.000001000.00000 80 D6 0.04367 0.03252 0.000001000.00000 81 D7 0.21444 -0.00467 0.000001000.00000 82 D8 0.11312 -0.03836 0.000001000.00000 83 D9 -0.00452 -0.00764 0.000001000.00000 84 D10 0.16165 -0.11704 0.000001000.00000 85 D11 0.08467 -0.05004 0.000001000.00000 86 D12 -0.16943 0.11612 0.000001000.00000 87 D13 -0.00326 0.00672 0.000001000.00000 88 D14 -0.08025 0.07372 0.000001000.00000 89 D15 -0.09736 0.02645 0.000001000.00000 90 D16 0.06881 -0.08294 0.000001000.00000 91 D17 -0.00817 -0.01595 0.000001000.00000 92 D18 -0.12166 0.00892 0.000001000.00000 93 D19 -0.05584 -0.00656 0.000001000.00000 94 D20 0.02189 -0.00416 0.000001000.00000 95 D21 -0.05708 0.02582 0.000001000.00000 96 D22 0.00874 0.01033 0.000001000.00000 97 D23 0.08647 0.01274 0.000001000.00000 98 D24 0.01814 0.02200 0.000001000.00000 99 D25 0.08397 0.00652 0.000001000.00000 100 D26 0.16169 0.00892 0.000001000.00000 101 D27 0.13250 0.00798 0.000001000.00000 102 D28 0.01600 -0.01943 0.000001000.00000 103 D29 0.04566 0.11761 0.000001000.00000 104 D30 -0.07083 0.09020 0.000001000.00000 105 D31 0.06292 0.00196 0.000001000.00000 106 D32 -0.05357 -0.02545 0.000001000.00000 107 D33 0.10174 -0.01243 0.000001000.00000 108 D34 0.02723 0.00215 0.000001000.00000 109 D35 -0.05496 -0.00772 0.000001000.00000 110 D36 0.16451 0.00992 0.000001000.00000 111 D37 0.09000 0.02451 0.000001000.00000 112 D38 0.00780 0.01464 0.000001000.00000 113 D39 0.02534 -0.01840 0.000001000.00000 114 D40 -0.04917 -0.00381 0.000001000.00000 115 D41 -0.13137 -0.01368 0.000001000.00000 116 D42 -0.21966 -0.00146 0.000001000.00000 117 D43 -0.11477 0.02307 0.000001000.00000 118 D44 -0.05520 0.00703 0.000001000.00000 119 D45 -0.04827 0.03242 0.000001000.00000 120 D46 0.01010 -0.04982 0.000001000.00000 121 D47 0.01703 -0.02443 0.000001000.00000 122 D48 -0.07658 0.11844 0.000001000.00000 123 D49 -0.06965 0.14383 0.000001000.00000 124 D50 0.06274 -0.02110 0.000001000.00000 125 D51 0.05928 -0.02804 0.000001000.00000 126 D52 0.07668 -0.02461 0.000001000.00000 127 D53 0.07352 -0.10903 0.000001000.00000 128 D54 0.07006 -0.11597 0.000001000.00000 129 D55 0.08747 -0.11255 0.000001000.00000 130 D56 -0.01080 0.04988 0.000001000.00000 131 D57 -0.01426 0.04295 0.000001000.00000 132 D58 0.00315 0.04637 0.000001000.00000 133 D59 0.06234 -0.04076 0.000001000.00000 134 D60 0.04964 -0.05607 0.000001000.00000 135 D61 -0.00693 0.02209 0.000001000.00000 136 D62 -0.01964 0.00678 0.000001000.00000 137 D63 0.05787 -0.15005 0.000001000.00000 138 D64 0.04517 -0.16537 0.000001000.00000 139 D65 -0.02890 0.01515 0.000001000.00000 140 D66 -0.00804 0.01276 0.000001000.00000 141 D67 -0.00934 -0.00355 0.000001000.00000 142 D68 -0.02530 0.11920 0.000001000.00000 143 D69 -0.00444 0.11680 0.000001000.00000 144 D70 -0.00573 0.10049 0.000001000.00000 145 D71 0.04086 -0.04619 0.000001000.00000 146 D72 0.06172 -0.04859 0.000001000.00000 147 D73 0.06042 -0.06490 0.000001000.00000 148 D74 -0.01641 0.02446 0.000001000.00000 149 D75 -0.01750 0.00249 0.000001000.00000 150 D76 -0.00847 0.03641 0.000001000.00000 151 D77 -0.00957 0.01444 0.000001000.00000 152 D78 -0.01872 0.00926 0.000001000.00000 153 D79 -0.05263 0.00945 0.000001000.00000 154 D80 -0.02204 0.04075 0.000001000.00000 155 D81 -0.03297 -0.00964 0.000001000.00000 156 D82 -0.06688 -0.00946 0.000001000.00000 157 D83 -0.03629 0.02184 0.000001000.00000 158 D84 -0.00152 0.00931 0.000001000.00000 159 D85 -0.03543 0.00950 0.000001000.00000 160 D86 -0.00484 0.04079 0.000001000.00000 RFO step: Lambda0=2.826860643D-06 Lambda=-6.08018319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07695909 RMS(Int)= 0.00277593 Iteration 2 RMS(Cart)= 0.00362807 RMS(Int)= 0.00071142 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00071141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79242 -0.00098 0.00000 -0.00025 -0.00019 2.79223 R2 2.64312 -0.00343 0.00000 -0.00192 -0.00162 2.64150 R3 2.25440 -0.00158 0.00000 -0.00147 -0.00147 2.25293 R4 2.63032 -0.01526 0.00000 -0.02541 -0.02619 2.60413 R5 2.01290 -0.00011 0.00000 -0.00007 -0.00007 2.01283 R6 4.28393 0.00345 0.00000 -0.00736 -0.00761 4.27631 R7 2.80844 0.00035 0.00000 -0.00392 -0.00415 2.80429 R8 2.01453 0.00018 0.00000 -0.00087 -0.00087 2.01366 R9 4.14727 0.00104 0.00000 0.01734 0.01729 4.16456 R10 2.62733 -0.00295 0.00000 0.00143 0.00157 2.62889 R11 2.25240 -0.00114 0.00000 -0.00049 -0.00049 2.25191 R12 2.56943 0.01613 0.00000 0.02350 0.02370 2.59313 R13 2.02987 0.00004 0.00000 0.00001 0.00001 2.02989 R14 2.88984 -0.00524 0.00000 -0.01241 -0.01229 2.87756 R15 2.61248 -0.01033 0.00000 -0.01765 -0.01749 2.59500 R16 2.02810 -0.00061 0.00000 -0.00001 -0.00001 2.02809 R17 2.87024 -0.00013 0.00000 -0.00105 -0.00110 2.86913 R18 2.67886 -0.01654 0.00000 -0.03341 -0.03303 2.64583 R19 2.02541 -0.00025 0.00000 0.00023 0.00023 2.02564 R20 2.02543 -0.00014 0.00000 0.00078 0.00078 2.02622 R21 2.04439 -0.00026 0.00000 0.00000 0.00000 2.04439 R22 2.05019 -0.00003 0.00000 0.00000 0.00000 2.05020 R23 2.88774 0.00768 0.00000 0.03670 0.03684 2.92458 R24 2.05236 -0.00046 0.00000 -0.00068 -0.00068 2.05168 R25 2.04302 0.00027 0.00000 0.00048 0.00048 2.04350 A1 1.84958 0.00215 0.00000 0.00120 0.00086 1.85044 A2 2.30118 -0.00165 0.00000 -0.00224 -0.00238 2.29880 A3 2.13198 -0.00043 0.00000 0.00210 0.00195 2.13394 A4 1.89025 0.00109 0.00000 0.00059 0.00055 1.89080 A5 2.12106 -0.00153 0.00000 -0.00915 -0.00882 2.11224 A6 1.54705 -0.00050 0.00000 0.03416 0.03530 1.58235 A7 2.20382 0.00028 0.00000 0.00635 0.00614 2.20997 A8 1.87307 0.00090 0.00000 0.00769 0.00569 1.87877 A9 1.62985 -0.00024 0.00000 -0.03133 -0.03065 1.59920 A10 1.87661 -0.00031 0.00000 0.00488 0.00537 1.88198 A11 2.21159 0.00133 0.00000 0.00207 0.00172 2.21330 A12 1.84681 0.00015 0.00000 0.01815 0.01628 1.86310 A13 2.08218 -0.00047 0.00000 0.00813 0.00758 2.08976 A14 1.76673 0.00035 0.00000 -0.04251 -0.04172 1.72501 A15 1.55932 -0.00147 0.00000 -0.00857 -0.00763 1.55169 A16 1.85630 0.00232 0.00000 -0.00086 -0.00144 1.85486 A17 2.28913 -0.00142 0.00000 0.00015 0.00043 2.28955 A18 2.13737 -0.00089 0.00000 0.00098 0.00123 2.13861 A19 1.94440 -0.00540 0.00000 -0.00839 -0.00829 1.93610 A20 1.67888 -0.00262 0.00000 0.01103 0.01086 1.68974 A21 1.74452 0.00048 0.00000 -0.01698 -0.01651 1.72801 A22 1.60153 0.00243 0.00000 0.01216 0.01185 1.61338 A23 2.07221 0.00254 0.00000 0.00576 0.00602 2.07823 A24 2.12674 -0.00048 0.00000 -0.00672 -0.00787 2.11887 A25 2.02884 -0.00218 0.00000 -0.00164 -0.00076 2.02808 A26 1.70412 0.00044 0.00000 -0.00112 -0.00073 1.70339 A27 1.69316 0.00075 0.00000 0.00261 0.00307 1.69623 A28 1.67568 0.00004 0.00000 -0.01282 -0.01407 1.66161 A29 2.09901 -0.00145 0.00000 -0.00652 -0.00644 2.09257 A30 2.03547 0.00242 0.00000 0.02647 0.02569 2.06117 A31 2.07434 -0.00146 0.00000 -0.01541 -0.01461 2.05973 A32 2.06194 0.00162 0.00000 0.00855 0.00779 2.06973 A33 2.10835 -0.00026 0.00000 -0.00430 -0.00398 2.10437 A34 2.09052 -0.00141 0.00000 -0.00621 -0.00588 2.08464 A35 2.07146 0.00081 0.00000 0.00734 0.00642 2.07788 A36 2.07971 0.00267 0.00000 0.00639 0.00661 2.08632 A37 2.11029 -0.00373 0.00000 -0.02030 -0.02012 2.09017 A38 1.92550 -0.00005 0.00000 -0.00083 0.00014 1.92564 A39 1.90376 0.00061 0.00000 -0.01637 -0.01538 1.88838 A40 1.95358 -0.00507 0.00000 0.00632 0.00287 1.95645 A41 1.86165 -0.00117 0.00000 -0.00383 -0.00443 1.85722 A42 1.92242 0.00297 0.00000 0.01061 0.01153 1.93395 A43 1.89424 0.00293 0.00000 0.00334 0.00446 1.89870 A44 1.94367 0.00028 0.00000 0.01772 0.01397 1.95763 A45 1.86366 -0.00281 0.00000 -0.00767 -0.00683 1.85684 A46 1.95752 0.00045 0.00000 -0.01109 -0.00993 1.94759 A47 1.88288 0.00279 0.00000 0.00772 0.00870 1.89158 A48 1.93257 -0.00047 0.00000 0.00196 0.00325 1.93582 A49 1.87949 -0.00022 0.00000 -0.00923 -0.00990 1.86959 D1 -0.09595 -0.00160 0.00000 -0.00443 -0.00425 -0.10020 D2 -2.87206 -0.00133 0.00000 -0.00055 -0.00054 -2.87260 D3 1.78561 -0.00074 0.00000 0.01535 0.01407 1.79969 D4 3.01319 0.00091 0.00000 0.03403 0.03438 3.04756 D5 0.23708 0.00118 0.00000 0.03791 0.03809 0.27517 D6 -1.38843 0.00178 0.00000 0.05381 0.05270 -1.33573 D7 0.12113 0.00093 0.00000 0.02057 0.02016 0.14129 D8 -2.99191 -0.00125 0.00000 -0.01318 -0.01385 -3.00575 D9 0.03794 0.00103 0.00000 -0.01269 -0.01270 0.02524 D10 -2.59963 0.00013 0.00000 -0.04639 -0.04656 -2.64619 D11 1.91512 0.00137 0.00000 -0.05079 -0.05058 1.86453 D12 2.79204 0.00028 0.00000 -0.02103 -0.02076 2.77128 D13 0.15447 -0.00062 0.00000 -0.05472 -0.05462 0.09986 D14 -1.61396 0.00062 0.00000 -0.05912 -0.05865 -1.67261 D15 -1.60989 0.00090 0.00000 -0.05342 -0.05413 -1.66402 D16 2.03573 0.00000 0.00000 -0.08711 -0.08799 1.94774 D17 0.26729 0.00123 0.00000 -0.09152 -0.09202 0.17528 D18 -1.14560 0.00012 0.00000 0.06746 0.06715 -1.07845 D19 0.98242 -0.00111 0.00000 0.06107 0.06104 1.04346 D20 3.07889 -0.00246 0.00000 0.04315 0.04383 3.12273 D21 0.75267 0.00118 0.00000 0.07968 0.08001 0.83268 D22 2.88069 -0.00005 0.00000 0.07329 0.07389 2.95458 D23 -1.30602 -0.00140 0.00000 0.05537 0.05669 -1.24933 D24 3.01693 0.00168 0.00000 0.07501 0.07491 3.09183 D25 -1.13824 0.00045 0.00000 0.06862 0.06879 -1.06945 D26 0.95824 -0.00090 0.00000 0.05071 0.05159 1.00982 D27 0.03428 -0.00026 0.00000 0.02516 0.02500 0.05928 D28 -3.13744 0.00030 0.00000 0.03586 0.03544 -3.10200 D29 2.71588 0.00117 0.00000 0.05393 0.05408 2.76996 D30 -0.45584 0.00173 0.00000 0.06463 0.06453 -0.39132 D31 -1.89839 -0.00047 0.00000 0.02112 0.02253 -1.87585 D32 1.21308 0.00009 0.00000 0.03183 0.03298 1.24606 D33 -1.23653 0.00344 0.00000 0.09596 0.09587 -1.14066 D34 2.94077 0.00138 0.00000 0.09092 0.09059 3.03136 D35 0.89810 0.00304 0.00000 0.09212 0.09101 0.98911 D36 0.71892 0.00329 0.00000 0.09084 0.09062 0.80953 D37 -1.38697 0.00123 0.00000 0.08580 0.08534 -1.30163 D38 2.85355 0.00289 0.00000 0.08700 0.08576 2.93931 D39 2.80949 0.00251 0.00000 0.09300 0.09335 2.90284 D40 0.70361 0.00046 0.00000 0.08796 0.08807 0.79168 D41 -1.33907 0.00211 0.00000 0.08916 0.08849 -1.25057 D42 -0.09869 -0.00038 0.00000 -0.02829 -0.02780 -0.12649 D43 3.06979 -0.00086 0.00000 -0.03782 -0.03711 3.03268 D44 1.13374 -0.00025 0.00000 -0.00084 -0.00169 1.13204 D45 -1.78752 0.00146 0.00000 0.03457 0.03410 -1.75343 D46 2.96522 -0.00060 0.00000 -0.01264 -0.01295 2.95227 D47 0.04396 0.00111 0.00000 0.02278 0.02284 0.06680 D48 -0.54105 -0.00140 0.00000 -0.02117 -0.02120 -0.56225 D49 2.82088 0.00031 0.00000 0.01425 0.01459 2.83547 D50 0.64966 0.00201 0.00000 0.10908 0.10923 0.75888 D51 2.68910 0.00092 0.00000 0.09429 0.09502 2.78412 D52 -1.49762 0.00178 0.00000 0.09157 0.09218 -1.40543 D53 2.36714 0.00039 0.00000 0.12901 0.12846 2.49560 D54 -1.87661 -0.00070 0.00000 0.11422 0.11426 -1.76235 D55 0.21987 0.00016 0.00000 0.11150 0.11142 0.33128 D56 -1.13063 0.00053 0.00000 0.12216 0.12182 -1.00880 D57 0.90881 -0.00056 0.00000 0.10738 0.10762 1.01643 D58 3.00529 0.00030 0.00000 0.10466 0.10478 3.11007 D59 -1.14703 0.00037 0.00000 0.00394 0.00498 -1.14205 D60 1.76835 -0.00008 0.00000 -0.00659 -0.00583 1.76252 D61 -2.94051 -0.00040 0.00000 0.00330 0.00352 -2.93698 D62 -0.02513 -0.00086 0.00000 -0.00723 -0.00728 -0.03241 D63 0.61025 0.00121 0.00000 -0.00519 -0.00567 0.60457 D64 -2.75756 0.00076 0.00000 -0.01572 -0.01648 -2.77404 D65 0.89593 -0.00072 0.00000 0.10244 0.10209 0.99803 D66 2.94733 0.00110 0.00000 0.11678 0.11611 3.06344 D67 -1.28095 -0.00066 0.00000 0.09467 0.09469 -1.18626 D68 -0.87856 -0.00175 0.00000 0.10497 0.10535 -0.77322 D69 1.17283 0.00007 0.00000 0.11931 0.11936 1.29220 D70 -3.05544 -0.00169 0.00000 0.09720 0.09794 -2.95750 D71 2.66617 -0.00015 0.00000 0.09462 0.09457 2.76074 D72 -1.56562 0.00168 0.00000 0.10896 0.10858 -1.45703 D73 0.48929 -0.00008 0.00000 0.08685 0.08716 0.57645 D74 0.10954 -0.00009 0.00000 -0.03260 -0.03292 0.07662 D75 3.02680 -0.00098 0.00000 -0.06509 -0.06529 2.96151 D76 -2.80822 0.00021 0.00000 -0.02241 -0.02247 -2.83069 D77 0.10904 -0.00067 0.00000 -0.05490 -0.05483 0.05420 D78 0.44592 -0.00229 0.00000 -0.14951 -0.14959 0.29633 D79 -1.59381 -0.00071 0.00000 -0.15478 -0.15459 -1.74841 D80 2.63673 -0.00184 0.00000 -0.14933 -0.14966 2.48707 D81 -1.70310 -0.00082 0.00000 -0.16051 -0.16024 -1.86335 D82 2.54035 0.00076 0.00000 -0.16579 -0.16525 2.37511 D83 0.48771 -0.00037 0.00000 -0.16033 -0.16031 0.32740 D84 2.54794 -0.00275 0.00000 -0.16374 -0.16401 2.38393 D85 0.50821 -0.00117 0.00000 -0.16902 -0.16901 0.33920 D86 -1.54443 -0.00231 0.00000 -0.16357 -0.16407 -1.70850 Item Value Threshold Converged? Maximum Force 0.016545 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.305686 0.001800 NO RMS Displacement 0.076749 0.001200 NO Predicted change in Energy=-4.841831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300855 1.192910 -0.063543 2 6 0 0.245174 0.609084 -0.916741 3 6 0 0.288749 -0.761795 -0.783322 4 6 0 1.357867 -1.089608 0.192222 5 8 0 1.850795 0.126649 0.653787 6 1 0 -0.164333 1.155200 -1.734419 7 1 0 -0.002070 -1.483713 -1.511142 8 8 0 1.682241 2.314430 0.070917 9 8 0 1.768864 -2.137579 0.583235 10 6 0 -1.461209 -1.338092 0.425899 11 6 0 -1.353136 1.384255 0.485171 12 6 0 -0.970531 0.683055 1.602151 13 6 0 -1.071844 -0.713271 1.583913 14 1 0 -1.371403 -2.406043 0.353395 15 1 0 -1.112711 2.426690 0.399601 16 1 0 -0.406654 1.160309 2.378867 17 1 0 -0.628383 -1.289374 2.372023 18 6 0 -2.431004 -0.677536 -0.544613 19 1 0 -2.155191 -0.905973 -1.565464 20 1 0 -3.413702 -1.109954 -0.388524 21 6 0 -2.519555 0.852332 -0.328278 22 1 0 -3.415981 1.065553 0.245927 23 1 0 -2.615469 1.370783 -1.272405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477587 0.000000 3 C 2.315883 1.378045 0.000000 4 C 2.297511 2.313750 1.483968 0.000000 5 O 1.397823 2.297242 2.301000 1.391151 0.000000 6 H 2.222617 1.065146 2.187404 3.326890 3.289709 7 H 3.310207 2.189576 1.065581 2.214993 3.273117 8 O 1.192201 2.439023 3.483491 3.421610 2.270361 9 O 3.424837 3.480764 2.439467 1.191660 2.266808 10 C 3.778164 2.916492 2.203789 2.839637 3.628604 11 C 2.716867 2.262928 2.985028 3.681759 3.446038 12 C 2.862461 2.797897 3.060042 3.248333 3.028012 13 C 3.460829 3.120326 2.730818 2.825231 3.180003 14 H 4.501918 3.649323 2.598419 3.034451 4.109419 15 H 2.749912 2.623033 3.678292 4.302454 3.759942 16 H 2.980271 3.404374 3.765303 3.599594 3.023315 17 H 3.976893 3.896565 3.328014 2.955779 3.332233 18 C 4.201996 2.992624 2.731508 3.881787 4.518482 19 H 4.313390 2.911699 2.570092 3.932525 4.694604 20 H 5.256981 4.076945 3.739682 4.806823 5.507316 21 C 3.844686 2.837109 3.270939 4.367659 4.537734 22 H 4.728692 3.868361 4.257179 5.238055 5.365335 23 H 4.102509 2.981604 3.636148 4.897555 5.020518 6 7 8 9 10 6 H 0.000000 7 H 2.653307 0.000000 8 O 2.830705 4.445864 0.000000 9 O 4.466672 2.819604 4.482227 0.000000 10 C 3.544766 2.429490 4.831999 3.331262 0.000000 11 C 2.528300 3.746449 3.201616 4.707421 2.725136 12 C 3.464907 3.914766 3.470341 4.061828 2.389428 13 C 3.914855 3.364129 4.363613 3.331611 1.372226 14 H 4.300981 2.490435 5.629157 3.160092 1.074169 15 H 2.658976 4.491739 2.816450 5.400903 3.780970 16 H 4.120421 4.720881 3.319957 4.339728 3.341883 17 H 4.801474 3.938148 4.860194 3.109021 2.117397 18 C 3.148390 2.735657 5.123429 4.587228 1.522738 19 H 2.870626 2.229947 5.270164 4.640255 2.152641 20 H 4.183390 3.610983 6.156796 5.372087 2.127807 21 C 2.759716 3.632355 4.466786 5.306690 2.546927 22 H 3.808283 4.608778 5.251875 6.103806 3.103391 23 H 2.503598 3.877498 4.600576 5.913914 3.399199 11 12 13 14 15 11 C 0.000000 12 C 1.373213 0.000000 13 C 2.384528 1.400115 0.000000 14 H 3.792632 3.355981 2.114092 0.000000 15 H 1.073219 2.122877 3.356132 4.839872 0.000000 16 H 2.128865 1.071922 2.141199 4.213329 2.453514 17 H 3.351682 2.144818 1.072227 2.423610 4.234874 18 C 2.544256 2.931345 2.525711 2.217410 3.502236 19 H 3.177033 3.736605 3.336068 2.558623 4.006856 20 H 3.351172 3.625845 3.087420 2.530074 4.292267 21 C 1.518280 2.480864 2.864167 3.521354 2.233299 22 H 2.100985 2.822388 3.232553 4.030363 2.679807 23 H 2.163964 3.382583 3.858058 4.295967 2.483713 16 17 18 19 20 16 H 0.000000 17 H 2.459707 0.000000 18 C 4.002800 3.482895 0.000000 19 H 4.783791 4.240512 1.081847 0.000000 20 H 4.674921 3.925661 1.084917 1.735121 0.000000 21 C 3.447874 3.931293 1.547623 2.180602 2.157242 22 H 3.689778 4.223348 2.152555 2.959331 2.266134 23 H 4.272582 4.930193 2.181586 2.341229 2.751813 21 22 23 21 C 0.000000 22 H 1.085704 0.000000 23 H 1.081373 1.743363 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.418848 1.184401 -0.239975 2 6 0 0.317418 0.679451 -1.085634 3 6 0 0.366524 -0.697719 -1.084694 4 6 0 1.486928 -1.111821 -0.204141 5 8 0 2.005834 0.057444 0.342539 6 1 0 -0.135468 1.298592 -1.824616 7 1 0 0.035491 -1.348960 -1.860430 8 8 0 1.808393 2.289745 -0.021311 9 8 0 1.917378 -2.190359 0.063295 10 6 0 -1.315478 -1.392288 0.158339 11 6 0 -1.200969 1.312756 0.468157 12 6 0 -0.758786 0.510907 1.491497 13 6 0 -0.862668 -0.877871 1.347179 14 1 0 -1.231085 -2.448290 -0.019364 15 1 0 -0.964291 2.359552 0.468323 16 1 0 -0.152735 0.915039 2.277879 17 1 0 -0.377530 -1.523946 2.052089 18 6 0 -2.336023 -0.647012 -0.691238 19 1 0 -2.116668 -0.777129 -1.742592 20 1 0 -3.309261 -1.096071 -0.523312 21 6 0 -2.410737 0.855296 -0.327058 22 1 0 -3.274194 1.009927 0.312694 23 1 0 -2.557440 1.460045 -1.211436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376950 0.8962654 0.6739058 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0515319921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.020169 -0.000168 -0.003185 Ang= 2.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608544897 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0020 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 0.001030859 -0.001672449 -0.000308547 2 6 0.000463686 -0.006417103 0.001399741 3 6 0.002187593 0.006681057 -0.002299981 4 6 -0.000776147 0.000649728 0.000685187 5 8 -0.000001673 0.000521113 0.000419955 6 1 0.000069116 0.000566114 0.000264732 7 1 -0.001607113 0.000061927 0.000520846 8 8 -0.000633552 -0.000092702 -0.000048307 9 8 0.000338628 0.000093756 -0.000718346 10 6 0.000824632 0.000248459 -0.003356666 11 6 0.001387636 -0.003785300 0.001759387 12 6 -0.001040578 -0.000723685 -0.001883975 13 6 -0.001321752 0.004166870 0.001258532 14 1 -0.000217463 0.000008801 0.000381922 15 1 -0.001155803 0.000184473 0.000968785 16 1 -0.000096525 0.000037748 0.000023771 17 1 0.000446391 0.000472559 -0.000040886 18 6 -0.000761940 -0.003336578 -0.000897918 19 1 -0.000649842 -0.001001962 0.000039247 20 1 0.000356014 -0.000241437 0.001396244 21 6 -0.000330159 0.002256119 0.000921806 22 1 0.000268829 0.001160468 -0.000365136 23 1 0.001219161 0.000162023 -0.000120394 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681057 RMS 0.001675150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005520090 RMS 0.000788176 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 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 --- -0.08312 0.00062 0.00439 0.01089 0.01439 Eigenvalues --- 0.01531 0.01869 0.02282 0.02335 0.02645 Eigenvalues --- 0.02984 0.03158 0.03469 0.04061 0.04486 Eigenvalues --- 0.04862 0.05180 0.05331 0.06116 0.06947 Eigenvalues --- 0.07224 0.07352 0.07704 0.07839 0.08269 Eigenvalues --- 0.08988 0.09096 0.09853 0.11203 0.11789 Eigenvalues --- 0.12877 0.13259 0.13879 0.14530 0.15557 Eigenvalues --- 0.15842 0.20180 0.20487 0.24374 0.24791 Eigenvalues --- 0.25076 0.25780 0.27431 0.29383 0.30307 Eigenvalues --- 0.30337 0.35513 0.35529 0.35785 0.35802 Eigenvalues --- 0.35807 0.35820 0.36017 0.36043 0.36629 Eigenvalues --- 0.37105 0.37138 0.41661 0.45358 0.58528 Eigenvalues --- 0.65756 1.10363 1.146941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 D64 R4 1 0.53945 0.48877 0.27583 -0.16815 -0.16773 D63 D49 D68 D2 D69 1 -0.15678 0.14674 0.12562 -0.12170 0.12126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00144 -0.00389 0.00017 -0.08312 2 R2 0.06655 0.02982 -0.00101 0.00062 3 R3 -0.00047 0.00451 -0.00217 0.00439 4 R4 0.01237 -0.16773 0.00040 0.01089 5 R5 0.00274 -0.00252 0.00013 0.01439 6 R6 -0.33835 0.53945 -0.00016 0.01531 7 R7 0.00415 -0.00564 0.00001 0.01869 8 R8 0.00267 -0.00256 -0.00018 0.02282 9 R9 -0.30939 0.48877 0.00067 0.02335 10 R10 0.07021 0.02142 -0.00042 0.02645 11 R11 -0.00038 0.00495 -0.00068 0.02984 12 R12 0.02140 -0.09205 -0.00029 0.03158 13 R13 0.00092 -0.00431 -0.00019 0.03469 14 R14 0.01286 0.00887 -0.00055 0.04061 15 R15 0.02126 -0.09735 -0.00034 0.04486 16 R16 0.00108 -0.00365 -0.00028 0.04862 17 R17 0.00253 0.01461 0.00059 0.05180 18 R18 -0.25947 0.27583 0.00033 0.05331 19 R19 -0.00016 0.00580 0.00068 0.06116 20 R20 -0.00021 0.00679 -0.00015 0.06947 21 R21 0.00036 0.00316 0.00063 0.07224 22 R22 -0.00055 0.00314 -0.00030 0.07352 23 R23 -0.26283 -0.01106 -0.00008 0.07704 24 R24 -0.00068 0.00424 0.00002 0.07839 25 R25 0.00044 0.00239 -0.00011 0.08269 26 A1 -0.07305 -0.01401 -0.00094 0.08988 27 A2 0.00787 0.01015 0.00074 0.09096 28 A3 0.06459 0.00364 -0.00032 0.09853 29 A4 0.03595 0.02831 -0.00046 0.11203 30 A5 -0.13980 -0.00670 -0.00038 0.11789 31 A6 0.06780 -0.04180 0.00013 0.12877 32 A7 0.05207 0.02595 0.00154 0.13259 33 A8 0.02119 -0.00123 0.00008 0.13879 34 A9 0.02207 -0.07524 0.00029 0.14530 35 A10 0.02744 0.03323 0.00014 0.15557 36 A11 0.05577 0.02335 0.00011 0.15842 37 A12 0.03198 0.01467 0.00071 0.20180 38 A13 -0.14206 -0.00761 0.00384 0.20487 39 A14 0.05993 -0.05443 -0.00296 0.24374 40 A15 0.02183 -0.06673 0.00102 0.24791 41 A16 -0.06882 -0.01463 0.00041 0.25076 42 A17 0.00558 0.00509 -0.00060 0.25780 43 A18 0.06131 0.00910 -0.00219 0.27431 44 A19 0.04675 -0.03316 -0.00039 0.29383 45 A20 0.00789 -0.03455 0.00062 0.30307 46 A21 0.04406 -0.03576 -0.00128 0.30337 47 A22 0.03816 -0.07801 -0.00006 0.35513 48 A23 0.05811 0.00280 0.00023 0.35529 49 A24 -0.16007 0.02156 -0.00005 0.35785 50 A25 0.06763 0.02942 0.00004 0.35802 51 A26 0.01657 -0.06278 0.00003 0.35807 52 A27 0.04086 -0.02295 0.00028 0.35820 53 A28 0.02453 -0.07678 0.00020 0.36017 54 A29 0.05153 0.00461 0.00009 0.36043 55 A30 -0.14965 0.03688 0.00144 0.36629 56 A31 0.06525 0.02264 -0.00040 0.37105 57 A32 0.05759 0.00161 -0.00022 0.37138 58 A33 -0.01161 0.01052 -0.00595 0.41661 59 A34 -0.04625 -0.01411 -0.00163 0.45358 60 A35 0.05741 0.00163 0.00044 0.58528 61 A36 -0.00863 0.00969 -0.00343 0.65756 62 A37 -0.04761 -0.01714 0.00007 1.10363 63 A38 0.00040 0.01058 -0.00088 1.14694 64 A39 -0.00735 -0.00908 0.000001000.00000 65 A40 0.05959 0.02878 0.000001000.00000 66 A41 0.00219 -0.00722 0.000001000.00000 67 A42 -0.04565 -0.01809 0.000001000.00000 68 A43 -0.01156 -0.00701 0.000001000.00000 69 A44 0.04853 0.04542 0.000001000.00000 70 A45 0.00772 -0.01154 0.000001000.00000 71 A46 -0.00636 0.00847 0.000001000.00000 72 A47 -0.00967 -0.01840 0.000001000.00000 73 A48 -0.03962 -0.01723 0.000001000.00000 74 A49 -0.00089 -0.01006 0.000001000.00000 75 D1 -0.11728 0.00411 0.000001000.00000 76 D2 -0.00467 -0.12170 0.000001000.00000 77 D3 -0.06628 -0.00844 0.000001000.00000 78 D4 -0.00571 0.04675 0.000001000.00000 79 D5 0.10690 -0.07906 0.000001000.00000 80 D6 0.04529 0.03420 0.000001000.00000 81 D7 0.20627 -0.00229 0.000001000.00000 82 D8 0.10759 -0.03990 0.000001000.00000 83 D9 -0.00333 -0.00840 0.000001000.00000 84 D10 0.16948 -0.11615 0.000001000.00000 85 D11 0.08836 -0.05018 0.000001000.00000 86 D12 -0.17612 0.11763 0.000001000.00000 87 D13 -0.00331 0.00988 0.000001000.00000 88 D14 -0.08443 0.07585 0.000001000.00000 89 D15 -0.09961 0.02840 0.000001000.00000 90 D16 0.07320 -0.07935 0.000001000.00000 91 D17 -0.00793 -0.01338 0.000001000.00000 92 D18 -0.12525 0.01072 0.000001000.00000 93 D19 -0.05855 -0.00432 0.000001000.00000 94 D20 0.02012 -0.00015 0.000001000.00000 95 D21 -0.06146 0.02621 0.000001000.00000 96 D22 0.00524 0.01118 0.000001000.00000 97 D23 0.08391 0.01534 0.000001000.00000 98 D24 0.01128 0.02141 0.000001000.00000 99 D25 0.07798 0.00637 0.000001000.00000 100 D26 0.15665 0.01054 0.000001000.00000 101 D27 0.12576 0.01031 0.000001000.00000 102 D28 0.01201 -0.01591 0.000001000.00000 103 D29 0.02592 0.11782 0.000001000.00000 104 D30 -0.08782 0.09159 0.000001000.00000 105 D31 0.05880 0.00669 0.000001000.00000 106 D32 -0.05494 -0.01953 0.000001000.00000 107 D33 0.09478 -0.01255 0.000001000.00000 108 D34 0.02203 0.00178 0.000001000.00000 109 D35 -0.06028 -0.00807 0.000001000.00000 110 D36 0.15682 0.00664 0.000001000.00000 111 D37 0.08407 0.02097 0.000001000.00000 112 D38 0.00176 0.01113 0.000001000.00000 113 D39 0.02046 -0.01598 0.000001000.00000 114 D40 -0.05229 -0.00165 0.000001000.00000 115 D41 -0.13460 -0.01150 0.000001000.00000 116 D42 -0.20985 -0.00371 0.000001000.00000 117 D43 -0.10772 0.01972 0.000001000.00000 118 D44 -0.05972 0.00863 0.000001000.00000 119 D45 -0.05777 0.03653 0.000001000.00000 120 D46 0.01220 -0.05350 0.000001000.00000 121 D47 0.01414 -0.02559 0.000001000.00000 122 D48 -0.07862 0.11883 0.000001000.00000 123 D49 -0.07667 0.14674 0.000001000.00000 124 D50 0.05838 -0.02011 0.000001000.00000 125 D51 0.05701 -0.02818 0.000001000.00000 126 D52 0.07437 -0.02521 0.000001000.00000 127 D53 0.06831 -0.10660 0.000001000.00000 128 D54 0.06694 -0.11467 0.000001000.00000 129 D55 0.08430 -0.11170 0.000001000.00000 130 D56 -0.02017 0.05570 0.000001000.00000 131 D57 -0.02155 0.04763 0.000001000.00000 132 D58 -0.00418 0.05061 0.000001000.00000 133 D59 0.06202 -0.04093 0.000001000.00000 134 D60 0.05458 -0.05230 0.000001000.00000 135 D61 -0.01045 0.02393 0.000001000.00000 136 D62 -0.01789 0.01257 0.000001000.00000 137 D63 0.06530 -0.15678 0.000001000.00000 138 D64 0.05787 -0.16815 0.000001000.00000 139 D65 -0.03416 0.01752 0.000001000.00000 140 D66 -0.01421 0.01316 0.000001000.00000 141 D67 -0.01407 -0.00121 0.000001000.00000 142 D68 -0.03692 0.12562 0.000001000.00000 143 D69 -0.01697 0.12126 0.000001000.00000 144 D70 -0.01683 0.10689 0.000001000.00000 145 D71 0.03934 -0.04739 0.000001000.00000 146 D72 0.05930 -0.05175 0.000001000.00000 147 D73 0.05943 -0.06612 0.000001000.00000 148 D74 -0.01230 0.02690 0.000001000.00000 149 D75 -0.00839 0.00294 0.000001000.00000 150 D76 -0.00955 0.03475 0.000001000.00000 151 D77 -0.00564 0.01079 0.000001000.00000 152 D78 -0.01683 0.00497 0.000001000.00000 153 D79 -0.04850 0.00424 0.000001000.00000 154 D80 -0.01896 0.03737 0.000001000.00000 155 D81 -0.02687 -0.01634 0.000001000.00000 156 D82 -0.05854 -0.01707 0.000001000.00000 157 D83 -0.02900 0.01605 0.000001000.00000 158 D84 0.00345 0.00693 0.000001000.00000 159 D85 -0.02822 0.00620 0.000001000.00000 160 D86 0.00132 0.03933 0.000001000.00000 RFO step: Lambda0=3.450314262D-07 Lambda=-1.62649670D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05316838 RMS(Int)= 0.00150805 Iteration 2 RMS(Cart)= 0.00192822 RMS(Int)= 0.00037513 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00037512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79223 -0.00011 0.00000 0.00075 0.00073 2.79297 R2 2.64150 -0.00146 0.00000 -0.00257 -0.00241 2.63910 R3 2.25293 -0.00030 0.00000 -0.00077 -0.00077 2.25216 R4 2.60413 -0.00552 0.00000 -0.01352 -0.01394 2.59019 R5 2.01283 0.00006 0.00000 0.00035 0.00035 2.01318 R6 4.27631 0.00065 0.00000 -0.01654 -0.01667 4.25965 R7 2.80429 0.00024 0.00000 -0.00197 -0.00207 2.80222 R8 2.01366 0.00004 0.00000 -0.00054 -0.00054 2.01312 R9 4.16456 0.00062 0.00000 0.00699 0.00697 4.17153 R10 2.62889 -0.00086 0.00000 0.00071 0.00083 2.62972 R11 2.25191 -0.00020 0.00000 -0.00020 -0.00020 2.25171 R12 2.59313 0.00164 0.00000 -0.00278 -0.00275 2.59038 R13 2.02989 -0.00005 0.00000 0.00011 0.00011 2.02999 R14 2.87756 -0.00153 0.00000 -0.00574 -0.00567 2.87188 R15 2.59500 -0.00339 0.00000 -0.00366 -0.00358 2.59141 R16 2.02809 -0.00016 0.00000 0.00072 0.00072 2.02881 R17 2.86913 -0.00085 0.00000 -0.00522 -0.00519 2.86394 R18 2.64583 -0.00326 0.00000 -0.01003 -0.00992 2.63591 R19 2.02564 -0.00002 0.00000 0.00054 0.00054 2.02618 R20 2.02622 -0.00010 0.00000 0.00035 0.00035 2.02656 R21 2.04439 0.00001 0.00000 0.00080 0.00080 2.04519 R22 2.05020 -0.00003 0.00000 -0.00014 -0.00014 2.05006 R23 2.92458 0.00216 0.00000 0.01680 0.01694 2.94152 R24 2.05168 -0.00019 0.00000 -0.00063 -0.00063 2.05105 R25 2.04350 0.00007 0.00000 0.00010 0.00010 2.04360 A1 1.85044 0.00080 0.00000 0.00137 0.00118 1.85162 A2 2.29880 -0.00088 0.00000 -0.00307 -0.00302 2.29578 A3 2.13394 0.00008 0.00000 0.00162 0.00167 2.13561 A4 1.89080 0.00032 0.00000 -0.00049 -0.00044 1.89036 A5 2.11224 -0.00048 0.00000 -0.00135 -0.00121 2.11103 A6 1.58235 -0.00018 0.00000 0.01822 0.01876 1.60111 A7 2.20997 0.00015 0.00000 0.00300 0.00283 2.21279 A8 1.87877 0.00041 0.00000 0.00196 0.00107 1.87984 A9 1.59920 -0.00029 0.00000 -0.01972 -0.01942 1.57978 A10 1.88198 -0.00001 0.00000 0.00263 0.00280 1.88477 A11 2.21330 0.00035 0.00000 -0.00008 -0.00028 2.21302 A12 1.86310 0.00006 0.00000 0.00958 0.00873 1.87183 A13 2.08976 -0.00012 0.00000 0.00701 0.00685 2.09661 A14 1.72501 0.00005 0.00000 -0.02667 -0.02624 1.69877 A15 1.55169 -0.00054 0.00000 -0.00480 -0.00437 1.54732 A16 1.85486 0.00070 0.00000 -0.00071 -0.00099 1.85387 A17 2.28955 -0.00052 0.00000 0.00041 0.00055 2.29010 A18 2.13861 -0.00017 0.00000 0.00037 0.00050 2.13911 A19 1.93610 -0.00183 0.00000 -0.00486 -0.00482 1.93128 A20 1.68974 -0.00056 0.00000 0.01085 0.01093 1.70066 A21 1.72801 0.00035 0.00000 -0.00808 -0.00789 1.72012 A22 1.61338 0.00071 0.00000 0.00849 0.00825 1.62163 A23 2.07823 0.00036 0.00000 0.00007 0.00018 2.07841 A24 2.11887 0.00004 0.00000 -0.00551 -0.00621 2.11266 A25 2.02808 -0.00058 0.00000 0.00117 0.00169 2.02977 A26 1.70339 0.00012 0.00000 0.00178 0.00208 1.70547 A27 1.69623 0.00040 0.00000 0.00761 0.00780 1.70403 A28 1.66161 0.00014 0.00000 -0.01368 -0.01434 1.64727 A29 2.09257 -0.00040 0.00000 -0.00427 -0.00427 2.08830 A30 2.06117 0.00074 0.00000 0.01763 0.01720 2.07837 A31 2.05973 -0.00060 0.00000 -0.01176 -0.01125 2.04848 A32 2.06973 0.00005 0.00000 0.00341 0.00300 2.07273 A33 2.10437 -0.00007 0.00000 -0.00327 -0.00310 2.10127 A34 2.08464 -0.00001 0.00000 -0.00108 -0.00087 2.08378 A35 2.07788 0.00038 0.00000 0.00121 0.00075 2.07862 A36 2.08632 0.00027 0.00000 0.00209 0.00233 2.08864 A37 2.09017 -0.00072 0.00000 -0.00483 -0.00463 2.08554 A38 1.92564 -0.00004 0.00000 -0.00047 0.00014 1.92578 A39 1.88838 0.00010 0.00000 -0.01063 -0.01007 1.87831 A40 1.95645 -0.00147 0.00000 0.00486 0.00291 1.95936 A41 1.85722 -0.00017 0.00000 0.00311 0.00280 1.86002 A42 1.93395 0.00085 0.00000 0.00421 0.00473 1.93868 A43 1.89870 0.00079 0.00000 -0.00161 -0.00098 1.89772 A44 1.95763 -0.00007 0.00000 0.00613 0.00406 1.96170 A45 1.85684 -0.00082 0.00000 -0.00039 0.00014 1.85697 A46 1.94759 -0.00005 0.00000 -0.01016 -0.00948 1.93811 A47 1.89158 0.00085 0.00000 0.00651 0.00708 1.89866 A48 1.93582 0.00005 0.00000 0.00036 0.00099 1.93681 A49 1.86959 0.00004 0.00000 -0.00234 -0.00267 1.86691 D1 -0.10020 -0.00032 0.00000 0.00245 0.00254 -0.09767 D2 -2.87260 -0.00036 0.00000 -0.00117 -0.00111 -2.87371 D3 1.79969 0.00009 0.00000 0.01092 0.01032 1.81001 D4 3.04756 0.00002 0.00000 0.01686 0.01701 3.06458 D5 0.27517 -0.00002 0.00000 0.01324 0.01336 0.28853 D6 -1.33573 0.00043 0.00000 0.02533 0.02480 -1.31093 D7 0.14129 0.00008 0.00000 0.01136 0.01118 0.15247 D8 -3.00575 -0.00022 0.00000 -0.00138 -0.00167 -3.00742 D9 0.02524 0.00019 0.00000 -0.01475 -0.01475 0.01048 D10 -2.64619 -0.00024 0.00000 -0.03820 -0.03828 -2.68446 D11 1.86453 0.00027 0.00000 -0.03968 -0.03953 1.82501 D12 2.77128 0.00007 0.00000 -0.01212 -0.01198 2.75929 D13 0.09986 -0.00036 0.00000 -0.03557 -0.03551 0.06434 D14 -1.67261 0.00015 0.00000 -0.03706 -0.03676 -1.70937 D15 -1.66402 0.00012 0.00000 -0.03559 -0.03590 -1.69992 D16 1.94774 -0.00031 0.00000 -0.05904 -0.05943 1.88831 D17 0.17528 0.00019 0.00000 -0.06053 -0.06068 0.11460 D18 -1.07845 0.00000 0.00000 0.04316 0.04309 -1.03536 D19 1.04346 -0.00029 0.00000 0.04094 0.04101 1.08447 D20 3.12273 -0.00081 0.00000 0.02757 0.02803 -3.13243 D21 0.83268 0.00033 0.00000 0.04912 0.04926 0.88194 D22 2.95458 0.00004 0.00000 0.04689 0.04718 3.00176 D23 -1.24933 -0.00048 0.00000 0.03352 0.03420 -1.21513 D24 3.09183 0.00050 0.00000 0.04439 0.04435 3.13618 D25 -1.06945 0.00021 0.00000 0.04217 0.04226 -1.02718 D26 1.00982 -0.00031 0.00000 0.02879 0.02928 1.03911 D27 0.05928 -0.00005 0.00000 0.02161 0.02154 0.08082 D28 -3.10200 0.00021 0.00000 0.02569 0.02551 -3.07649 D29 2.76996 0.00049 0.00000 0.04096 0.04104 2.81100 D30 -0.39132 0.00075 0.00000 0.04504 0.04501 -0.34631 D31 -1.87585 -0.00013 0.00000 0.02117 0.02179 -1.85407 D32 1.24606 0.00013 0.00000 0.02525 0.02576 1.27181 D33 -1.14066 0.00082 0.00000 0.05787 0.05779 -1.08287 D34 3.03136 0.00051 0.00000 0.05691 0.05670 3.08806 D35 0.98911 0.00091 0.00000 0.05506 0.05439 1.04350 D36 0.80953 0.00084 0.00000 0.05318 0.05310 0.86263 D37 -1.30163 0.00053 0.00000 0.05222 0.05201 -1.24962 D38 2.93931 0.00093 0.00000 0.05037 0.04969 2.98900 D39 2.90284 0.00063 0.00000 0.05768 0.05785 2.96069 D40 0.79168 0.00032 0.00000 0.05672 0.05676 0.84844 D41 -1.25057 0.00072 0.00000 0.05487 0.05445 -1.19612 D42 -0.12649 0.00002 0.00000 -0.02007 -0.01985 -0.14633 D43 3.03268 -0.00021 0.00000 -0.02372 -0.02339 3.00928 D44 1.13204 -0.00021 0.00000 -0.00273 -0.00302 1.12902 D45 -1.75343 0.00019 0.00000 0.00468 0.00439 -1.74904 D46 2.95227 -0.00004 0.00000 -0.00565 -0.00563 2.94664 D47 0.06680 0.00037 0.00000 0.00176 0.00178 0.06858 D48 -0.56225 -0.00071 0.00000 -0.01858 -0.01840 -0.58065 D49 2.83547 -0.00030 0.00000 -0.01117 -0.01099 2.82448 D50 0.75888 0.00072 0.00000 0.07990 0.07992 0.83880 D51 2.78412 0.00054 0.00000 0.07728 0.07760 2.86172 D52 -1.40543 0.00069 0.00000 0.07127 0.07155 -1.33388 D53 2.49560 0.00051 0.00000 0.09723 0.09700 2.59260 D54 -1.76235 0.00034 0.00000 0.09461 0.09468 -1.66768 D55 0.33128 0.00049 0.00000 0.08860 0.08863 0.41991 D56 -1.00880 0.00004 0.00000 0.08448 0.08433 -0.92447 D57 1.01643 -0.00013 0.00000 0.08185 0.08201 1.09844 D58 3.11007 0.00002 0.00000 0.07585 0.07596 -3.09716 D59 -1.14205 0.00022 0.00000 0.00531 0.00569 -1.13636 D60 1.76252 0.00006 0.00000 0.00071 0.00103 1.76356 D61 -2.93698 -0.00022 0.00000 -0.00366 -0.00367 -2.94066 D62 -0.03241 -0.00038 0.00000 -0.00827 -0.00833 -0.04074 D63 0.60457 0.00062 0.00000 -0.00544 -0.00582 0.59875 D64 -2.77404 0.00046 0.00000 -0.01005 -0.01047 -2.78451 D65 0.99803 -0.00005 0.00000 0.07941 0.07916 1.07719 D66 3.06344 0.00044 0.00000 0.09047 0.09013 -3.12961 D67 -1.18626 -0.00003 0.00000 0.08210 0.08209 -1.10417 D68 -0.77322 -0.00042 0.00000 0.08151 0.08161 -0.69160 D69 1.29220 0.00007 0.00000 0.09257 0.09258 1.38478 D70 -2.95750 -0.00040 0.00000 0.08420 0.08454 -2.87297 D71 2.76074 0.00037 0.00000 0.07820 0.07809 2.83883 D72 -1.45703 0.00085 0.00000 0.08926 0.08906 -1.36797 D73 0.57645 0.00039 0.00000 0.08089 0.08102 0.65747 D74 0.07662 -0.00006 0.00000 -0.02293 -0.02306 0.05356 D75 2.96151 -0.00032 0.00000 -0.02932 -0.02942 2.93209 D76 -2.83069 0.00010 0.00000 -0.01807 -0.01814 -2.84883 D77 0.05420 -0.00015 0.00000 -0.02445 -0.02450 0.02971 D78 0.29633 -0.00076 0.00000 -0.11292 -0.11293 0.18340 D79 -1.74841 -0.00025 0.00000 -0.12011 -0.11999 -1.86840 D80 2.48707 -0.00084 0.00000 -0.12140 -0.12160 2.36548 D81 -1.86335 -0.00027 0.00000 -0.11898 -0.11878 -1.98213 D82 2.37511 0.00023 0.00000 -0.12616 -0.12585 2.24926 D83 0.32740 -0.00035 0.00000 -0.12745 -0.12746 0.19994 D84 2.38393 -0.00103 0.00000 -0.12420 -0.12431 2.25963 D85 0.33920 -0.00052 0.00000 -0.13138 -0.13137 0.20783 D86 -1.70850 -0.00111 0.00000 -0.13267 -0.13298 -1.84148 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.235705 0.001800 NO RMS Displacement 0.053089 0.001200 NO Predicted change in Energy=-1.084844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310995 1.179196 -0.017927 2 6 0 0.253851 0.637280 -0.897236 3 6 0 0.279065 -0.730279 -0.808490 4 6 0 1.348992 -1.107601 0.146389 5 8 0 1.844710 0.084538 0.665612 6 1 0 -0.144193 1.217394 -1.697207 7 1 0 -0.045733 -1.423861 -1.548968 8 8 0 1.693155 2.293228 0.164420 9 8 0 1.761560 -2.173902 0.481935 10 6 0 -1.438374 -1.337029 0.438596 11 6 0 -1.368426 1.383761 0.478261 12 6 0 -0.988678 0.695049 1.601637 13 6 0 -1.056443 -0.698119 1.589653 14 1 0 -1.318544 -2.402230 0.368245 15 1 0 -1.151176 2.432177 0.399231 16 1 0 -0.444543 1.188719 2.382560 17 1 0 -0.587192 -1.256310 2.375966 18 6 0 -2.447306 -0.708987 -0.508618 19 1 0 -2.238564 -1.002595 -1.529169 20 1 0 -3.423643 -1.113602 -0.263794 21 6 0 -2.499708 0.840662 -0.371494 22 1 0 -3.420784 1.116006 0.132323 23 1 0 -2.517653 1.314817 -1.343266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477975 0.000000 3 C 2.309970 1.370667 0.000000 4 C 2.293007 2.309350 1.482872 0.000000 5 O 1.396550 2.297575 2.299597 1.391591 0.000000 6 H 2.222389 1.065329 2.182291 3.321754 3.289683 7 H 3.310695 2.182386 1.065297 2.217998 3.279239 8 O 1.191791 2.437391 3.476751 3.418247 2.269906 9 O 3.419962 3.475348 2.438654 1.191555 2.267423 10 C 3.754841 2.923348 2.207479 2.812015 3.584834 11 C 2.732645 2.254109 2.973066 3.701538 3.470926 12 C 2.854099 2.791340 3.073669 3.291199 3.045809 13 C 3.422482 3.112037 2.745124 2.834926 3.143739 14 H 4.459845 3.648629 2.594703 2.973388 4.034678 15 H 2.793970 2.622323 3.674957 4.341059 3.815455 16 H 2.973944 3.398367 3.793278 3.672916 3.067215 17 H 3.907113 3.873873 3.341837 2.956677 3.261493 18 C 4.234483 3.042977 2.742896 3.872959 4.519945 19 H 4.432091 3.049698 2.632867 3.960944 4.761518 20 H 5.266324 4.121989 3.762138 4.790233 5.482234 21 C 3.842015 2.810668 3.221863 4.344701 4.530043 22 H 4.734585 3.846051 4.240611 5.262641 5.392008 23 H 4.053821 2.887773 3.505715 4.799804 4.957760 6 7 8 9 10 6 H 0.000000 7 H 2.647243 0.000000 8 O 2.828237 4.447042 0.000000 9 O 4.458861 2.820183 4.478923 0.000000 10 C 3.572343 2.428455 4.802126 3.307840 0.000000 11 C 2.501816 3.707009 3.209191 4.738544 2.721979 12 C 3.445050 3.912190 3.436859 4.128973 2.384163 13 C 3.912139 3.376266 4.305779 3.368399 1.370770 14 H 4.329766 2.500592 5.582043 3.090647 1.074226 15 H 2.623883 4.459429 2.857387 5.450398 3.780337 16 H 4.090908 4.737249 3.272589 4.448201 3.338578 17 H 4.786042 3.965647 4.763417 3.153723 2.117647 18 C 3.229244 2.713102 5.158459 4.565274 1.519736 19 H 3.056628 2.233017 5.402695 4.627903 2.150407 20 H 4.271183 3.627424 6.162101 5.344780 2.117680 21 C 2.729082 3.540692 4.469592 5.289078 2.554412 22 H 3.754131 4.546276 5.247785 6.148367 3.168775 23 H 2.401682 3.695004 4.578352 5.814996 3.372264 11 12 13 14 15 11 C 0.000000 12 C 1.371316 0.000000 13 C 2.380494 1.394866 0.000000 14 H 3.787918 3.350105 2.112943 0.000000 15 H 1.073601 2.118915 3.350348 4.837403 0.000000 16 H 2.125549 1.072210 2.136184 4.209069 2.445222 17 H 3.343889 2.137423 1.072410 2.424655 4.222618 18 C 2.552941 2.924396 2.517412 2.215867 3.517252 19 H 3.237532 3.774408 3.349204 2.530928 4.086417 20 H 3.318341 3.560914 3.035050 2.547838 4.263363 21 C 1.515533 2.489511 2.880445 3.529691 2.223843 22 H 2.098461 2.872495 3.317374 4.105248 2.637170 23 H 2.154863 3.375549 3.845655 4.264220 2.480333 16 17 18 19 20 16 H 0.000000 17 H 2.449196 0.000000 18 C 3.996406 3.475689 0.000000 19 H 4.829285 4.247527 1.082268 0.000000 20 H 4.602055 3.877390 1.084844 1.737213 0.000000 21 C 3.453934 3.950133 1.556587 2.192260 2.164348 22 H 3.731871 4.323317 2.165425 2.940522 2.264524 23 H 4.265614 4.916306 2.190290 2.341548 2.807721 21 22 23 21 C 0.000000 22 H 1.085369 0.000000 23 H 1.081427 1.741417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.422262 1.176035 -0.239257 2 6 0 0.321859 0.675003 -1.089251 3 6 0 0.360649 -0.695088 -1.080587 4 6 0 1.483841 -1.115940 -0.208675 5 8 0 1.999730 0.049381 0.350262 6 1 0 -0.123260 1.295889 -1.831743 7 1 0 0.000070 -1.348464 -1.840811 8 8 0 1.806745 2.281472 -0.014429 9 8 0 1.921034 -2.195635 0.042174 10 6 0 -1.281722 -1.388154 0.221428 11 6 0 -1.227080 1.326512 0.413190 12 6 0 -0.781757 0.578627 1.472842 13 6 0 -0.841178 -0.812182 1.384693 14 1 0 -1.159140 -2.446435 0.083676 15 1 0 -1.021204 2.379747 0.382690 16 1 0 -0.198677 1.032210 2.249962 17 1 0 -0.325853 -1.409728 2.110945 18 6 0 -2.345194 -0.716855 -0.631791 19 1 0 -2.191002 -0.949903 -1.677361 20 1 0 -3.303991 -1.144024 -0.357709 21 6 0 -2.399876 0.821910 -0.403369 22 1 0 -3.293600 1.059352 0.164877 23 1 0 -2.474245 1.350410 -1.343922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378308 0.8975860 0.6746034 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4161133184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011150 0.000046 -0.001985 Ang= 1.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609713418 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0019 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 -0.000469902 0.000047589 0.001275822 2 6 0.000198896 -0.000389449 0.000097369 3 6 0.001579738 0.000591615 -0.001668314 4 6 -0.000618482 -0.000476538 0.000616154 5 8 0.000315636 0.000374267 -0.000724251 6 1 0.000353825 0.000276816 0.000334328 7 1 -0.000424188 -0.000079159 0.000295066 8 8 0.000451398 0.000396958 -0.000463064 9 8 0.000131935 -0.000206630 -0.000234287 10 6 0.000160215 -0.000606468 -0.002160256 11 6 0.001825674 -0.001693768 0.001028442 12 6 -0.000802609 0.002764019 -0.000728582 13 6 0.000143334 -0.000557709 0.001399617 14 1 -0.000324916 -0.000014840 0.000301104 15 1 -0.000590322 0.000032496 0.000655985 16 1 -0.000192256 0.000164306 -0.000171012 17 1 -0.000080239 0.000068684 -0.000008359 18 6 -0.000984737 -0.000932172 -0.000123179 19 1 -0.000694003 -0.000121076 0.000278187 20 1 0.000170834 -0.000048020 0.000670715 21 6 -0.000425764 0.000442804 -0.000105343 22 1 -0.000173007 0.000033449 -0.000429325 23 1 0.000448939 -0.000067173 -0.000136819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764019 RMS 0.000751374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921579 RMS 0.000332984 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 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 --- -0.08465 0.00137 0.00259 0.01090 0.01414 Eigenvalues --- 0.01526 0.01834 0.02261 0.02292 0.02684 Eigenvalues --- 0.02993 0.03152 0.03441 0.04039 0.04498 Eigenvalues --- 0.04855 0.05140 0.05291 0.06192 0.06887 Eigenvalues --- 0.07217 0.07373 0.07658 0.07874 0.08313 Eigenvalues --- 0.08991 0.09103 0.09860 0.11238 0.11767 Eigenvalues --- 0.12680 0.13183 0.13819 0.14525 0.15545 Eigenvalues --- 0.15852 0.20200 0.20569 0.24393 0.24903 Eigenvalues --- 0.25148 0.25892 0.27509 0.29373 0.30274 Eigenvalues --- 0.30380 0.35513 0.35529 0.35785 0.35802 Eigenvalues --- 0.35808 0.35821 0.36018 0.36043 0.36615 Eigenvalues --- 0.37105 0.37138 0.41764 0.45575 0.58480 Eigenvalues --- 0.65778 1.10363 1.146951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.54036 0.50073 0.27545 -0.16936 -0.16674 D64 D69 D68 D49 D2 1 -0.16282 0.12921 0.12890 0.12352 -0.12248 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00258 -0.00331 0.00055 -0.08465 2 R2 0.06687 0.02891 -0.00078 0.00137 3 R3 -0.00044 0.00458 -0.00125 0.00259 4 R4 0.01582 -0.16936 0.00040 0.01090 5 R5 0.00297 -0.00248 0.00035 0.01414 6 R6 -0.34365 0.54036 -0.00017 0.01526 7 R7 0.00379 -0.00544 -0.00015 0.01834 8 R8 0.00297 -0.00232 -0.00013 0.02261 9 R9 -0.31976 0.50073 0.00000 0.02292 10 R10 0.06924 0.02235 -0.00005 0.02684 11 R11 -0.00040 0.00483 -0.00016 0.02993 12 R12 0.02403 -0.09357 0.00029 0.03152 13 R13 0.00100 -0.00426 -0.00023 0.03441 14 R14 0.01189 0.01003 0.00047 0.04039 15 R15 0.02397 -0.09925 0.00004 0.04498 16 R16 0.00111 -0.00352 -0.00003 0.04855 17 R17 0.00529 0.01408 0.00023 0.05140 18 R18 -0.25628 0.27545 -0.00012 0.05291 19 R19 -0.00022 0.00562 0.00052 0.06192 20 R20 -0.00026 0.00660 -0.00074 0.06887 21 R21 0.00032 0.00307 0.00022 0.07217 22 R22 -0.00059 0.00310 -0.00033 0.07373 23 R23 -0.26099 -0.00976 -0.00091 0.07658 24 R24 -0.00068 0.00405 -0.00027 0.07874 25 R25 0.00047 0.00245 0.00012 0.08313 26 A1 -0.07226 -0.01448 -0.00035 0.08991 27 A2 0.00699 0.00947 0.00037 0.09103 28 A3 0.06334 0.00419 -0.00035 0.09860 29 A4 0.03358 0.02926 -0.00003 0.11238 30 A5 -0.13763 -0.00557 -0.00047 0.11767 31 A6 0.06936 -0.04645 0.00131 0.12680 32 A7 0.05078 0.02280 0.00028 0.13183 33 A8 0.02137 -0.00167 -0.00027 0.13819 34 A9 0.02578 -0.06925 0.00011 0.14525 35 A10 0.02769 0.03248 0.00014 0.15545 36 A11 0.05375 0.02177 -0.00049 0.15852 37 A12 0.03071 0.01267 -0.00053 0.20200 38 A13 -0.14007 -0.00916 0.00058 0.20569 39 A14 0.06221 -0.05658 -0.00037 0.24393 40 A15 0.02453 -0.05984 0.00071 0.24903 41 A16 -0.06948 -0.01409 0.00103 0.25148 42 A17 0.00633 0.00515 0.00002 0.25892 43 A18 0.06164 0.00866 0.00088 0.27509 44 A19 0.04582 -0.03347 0.00010 0.29373 45 A20 0.00937 -0.03300 0.00128 0.30274 46 A21 0.04670 -0.03332 -0.00171 0.30380 47 A22 0.03729 -0.07882 -0.00039 0.35513 48 A23 0.05583 0.00361 0.00001 0.35529 49 A24 -0.15919 0.02334 0.00012 0.35785 50 A25 0.06718 0.02752 -0.00012 0.35802 51 A26 0.01650 -0.05974 0.00005 0.35808 52 A27 0.04157 -0.01825 -0.00008 0.35821 53 A28 0.02971 -0.07901 0.00000 0.36018 54 A29 0.05149 0.00159 -0.00014 0.36043 55 A30 -0.15227 0.03827 0.00071 0.36615 56 A31 0.06583 0.02159 -0.00019 0.37105 57 A32 0.05594 0.00145 -0.00031 0.37138 58 A33 -0.01058 0.01158 -0.00047 0.41764 59 A34 -0.04493 -0.01184 0.00073 0.45575 60 A35 0.05566 0.00092 0.00040 0.58480 61 A36 -0.00861 0.01134 0.00030 0.65778 62 A37 -0.04541 -0.01503 -0.00020 1.10363 63 A38 -0.00092 0.00850 0.00048 1.14695 64 A39 -0.00377 -0.01070 0.000001000.00000 65 A40 0.05616 0.03024 0.000001000.00000 66 A41 0.00186 -0.00545 0.000001000.00000 67 A42 -0.04428 -0.01911 0.000001000.00000 68 A43 -0.01077 -0.00539 0.000001000.00000 69 A44 0.04860 0.04174 0.000001000.00000 70 A45 0.00553 -0.01050 0.000001000.00000 71 A46 -0.00453 0.00732 0.000001000.00000 72 A47 -0.00987 -0.01360 0.000001000.00000 73 A48 -0.04016 -0.01850 0.000001000.00000 74 A49 -0.00003 -0.00920 0.000001000.00000 75 D1 -0.11590 0.00074 0.000001000.00000 76 D2 0.00207 -0.12248 0.000001000.00000 77 D3 -0.06315 -0.01348 0.000001000.00000 78 D4 -0.00673 0.04730 0.000001000.00000 79 D5 0.11124 -0.07593 0.000001000.00000 80 D6 0.04602 0.03307 0.000001000.00000 81 D7 0.20135 -0.00222 0.000001000.00000 82 D8 0.10400 -0.04336 0.000001000.00000 83 D9 -0.00191 -0.00373 0.000001000.00000 84 D10 0.17527 -0.10829 0.000001000.00000 85 D11 0.09182 -0.04917 0.000001000.00000 86 D12 -0.17954 0.12120 0.000001000.00000 87 D13 -0.00235 0.01665 0.000001000.00000 88 D14 -0.08581 0.07577 0.000001000.00000 89 D15 -0.09981 0.03795 0.000001000.00000 90 D16 0.07738 -0.06661 0.000001000.00000 91 D17 -0.00608 -0.00748 0.000001000.00000 92 D18 -0.12862 0.00966 0.000001000.00000 93 D19 -0.06124 -0.00743 0.000001000.00000 94 D20 0.01840 -0.00360 0.000001000.00000 95 D21 -0.06557 0.02415 0.000001000.00000 96 D22 0.00181 0.00706 0.000001000.00000 97 D23 0.08145 0.01089 0.000001000.00000 98 D24 0.00609 0.01939 0.000001000.00000 99 D25 0.07347 0.00231 0.000001000.00000 100 D26 0.15311 0.00614 0.000001000.00000 101 D27 0.12047 0.00579 0.000001000.00000 102 D28 0.00864 -0.01516 0.000001000.00000 103 D29 0.01205 0.11047 0.000001000.00000 104 D30 -0.09978 0.08952 0.000001000.00000 105 D31 0.05529 0.00600 0.000001000.00000 106 D32 -0.05654 -0.01494 0.000001000.00000 107 D33 0.08933 -0.01323 0.000001000.00000 108 D34 0.01754 -0.00050 0.000001000.00000 109 D35 -0.06454 -0.00872 0.000001000.00000 110 D36 0.15110 0.00338 0.000001000.00000 111 D37 0.07932 0.01610 0.000001000.00000 112 D38 -0.00277 0.00789 0.000001000.00000 113 D39 0.01600 -0.01667 0.000001000.00000 114 D40 -0.05578 -0.00394 0.000001000.00000 115 D41 -0.13787 -0.01216 0.000001000.00000 116 D42 -0.20323 -0.00043 0.000001000.00000 117 D43 -0.10294 0.01828 0.000001000.00000 118 D44 -0.06258 0.00027 0.000001000.00000 119 D45 -0.06267 0.01433 0.000001000.00000 120 D46 0.01340 -0.05798 0.000001000.00000 121 D47 0.01331 -0.04391 0.000001000.00000 122 D48 -0.07833 0.10945 0.000001000.00000 123 D49 -0.07842 0.12352 0.000001000.00000 124 D50 0.05305 -0.02151 0.000001000.00000 125 D51 0.05264 -0.02954 0.000001000.00000 126 D52 0.07046 -0.02508 0.000001000.00000 127 D53 0.06130 -0.10560 0.000001000.00000 128 D54 0.06089 -0.11362 0.000001000.00000 129 D55 0.07871 -0.10917 0.000001000.00000 130 D56 -0.02859 0.05237 0.000001000.00000 131 D57 -0.02900 0.04435 0.000001000.00000 132 D58 -0.01118 0.04880 0.000001000.00000 133 D59 0.06135 -0.04830 0.000001000.00000 134 D60 0.05724 -0.04438 0.000001000.00000 135 D61 -0.01216 0.00973 0.000001000.00000 136 D62 -0.01627 0.01365 0.000001000.00000 137 D63 0.07074 -0.16674 0.000001000.00000 138 D64 0.06662 -0.16282 0.000001000.00000 139 D65 -0.03992 0.02084 0.000001000.00000 140 D66 -0.02101 0.02114 0.000001000.00000 141 D67 -0.02022 0.00797 0.000001000.00000 142 D68 -0.04747 0.12890 0.000001000.00000 143 D69 -0.02857 0.12921 0.000001000.00000 144 D70 -0.02777 0.11604 0.000001000.00000 145 D71 0.03531 -0.03895 0.000001000.00000 146 D72 0.05421 -0.03864 0.000001000.00000 147 D73 0.05500 -0.05181 0.000001000.00000 148 D74 -0.00826 0.03922 0.000001000.00000 149 D75 -0.00258 0.02921 0.000001000.00000 150 D76 -0.00885 0.03206 0.000001000.00000 151 D77 -0.00316 0.02205 0.000001000.00000 152 D78 -0.01219 0.00217 0.000001000.00000 153 D79 -0.04179 -0.00110 0.000001000.00000 154 D80 -0.01238 0.02915 0.000001000.00000 155 D81 -0.01924 -0.01700 0.000001000.00000 156 D82 -0.04884 -0.02027 0.000001000.00000 157 D83 -0.01942 0.00998 0.000001000.00000 158 D84 0.01055 0.00391 0.000001000.00000 159 D85 -0.01905 0.00064 0.000001000.00000 160 D86 0.01036 0.03089 0.000001000.00000 RFO step: Lambda0=3.561810768D-06 Lambda=-8.48072921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05255931 RMS(Int)= 0.00116212 Iteration 2 RMS(Cart)= 0.00163006 RMS(Int)= 0.00032652 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00032652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79297 0.00033 0.00000 0.00485 0.00484 2.79781 R2 2.63910 -0.00014 0.00000 -0.00381 -0.00376 2.63534 R3 2.25216 0.00044 0.00000 0.00030 0.00030 2.25246 R4 2.59019 0.00016 0.00000 -0.00427 -0.00460 2.58559 R5 2.01318 -0.00023 0.00000 -0.00069 -0.00069 2.01249 R6 4.25965 0.00049 0.00000 -0.02396 -0.02400 4.23565 R7 2.80222 0.00000 0.00000 -0.00280 -0.00283 2.79939 R8 2.01312 -0.00002 0.00000 -0.00110 -0.00110 2.01202 R9 4.17153 0.00110 0.00000 0.03849 0.03837 4.20990 R10 2.62972 0.00043 0.00000 0.00444 0.00448 2.63420 R11 2.25171 0.00016 0.00000 0.00026 0.00026 2.25197 R12 2.59038 0.00148 0.00000 0.00374 0.00370 2.59408 R13 2.02999 -0.00004 0.00000 0.00003 0.00003 2.03003 R14 2.87188 -0.00005 0.00000 -0.00357 -0.00351 2.86837 R15 2.59141 -0.00192 0.00000 -0.01187 -0.01176 2.57966 R16 2.02881 -0.00014 0.00000 0.00039 0.00039 2.02920 R17 2.86394 0.00091 0.00000 0.00349 0.00358 2.86752 R18 2.63591 0.00112 0.00000 0.00531 0.00538 2.64129 R19 2.02618 -0.00015 0.00000 -0.00035 -0.00035 2.02583 R20 2.02656 -0.00008 0.00000 -0.00034 -0.00034 2.02622 R21 2.04519 -0.00036 0.00000 -0.00173 -0.00173 2.04346 R22 2.05006 0.00002 0.00000 -0.00002 -0.00002 2.05003 R23 2.94152 0.00051 0.00000 0.00907 0.00927 2.95079 R24 2.05105 -0.00004 0.00000 -0.00063 -0.00063 2.05042 R25 2.04360 0.00009 0.00000 0.00044 0.00044 2.04404 A1 1.85162 -0.00026 0.00000 -0.00106 -0.00119 1.85043 A2 2.29578 -0.00002 0.00000 -0.00220 -0.00219 2.29359 A3 2.13561 0.00029 0.00000 0.00354 0.00355 2.13916 A4 1.89036 0.00021 0.00000 -0.00049 -0.00042 1.88994 A5 2.11103 -0.00021 0.00000 -0.01105 -0.01100 2.10003 A6 1.60111 0.00008 0.00000 0.03005 0.03056 1.63166 A7 2.21279 -0.00003 0.00000 0.00525 0.00506 2.21785 A8 1.87984 0.00010 0.00000 0.00408 0.00288 1.88271 A9 1.57978 -0.00008 0.00000 -0.01569 -0.01511 1.56467 A10 1.88477 -0.00007 0.00000 0.00348 0.00359 1.88836 A11 2.21302 0.00024 0.00000 0.00475 0.00455 2.21757 A12 1.87183 -0.00015 0.00000 0.00245 0.00120 1.87303 A13 2.09661 -0.00009 0.00000 0.00323 0.00301 2.09961 A14 1.69877 0.00018 0.00000 -0.03554 -0.03497 1.66380 A15 1.54732 -0.00020 0.00000 0.00407 0.00458 1.55190 A16 1.85387 -0.00009 0.00000 -0.00242 -0.00254 1.85132 A17 2.29010 -0.00012 0.00000 0.00238 0.00244 2.29255 A18 2.13911 0.00022 0.00000 0.00007 0.00012 2.13923 A19 1.93128 0.00026 0.00000 0.00252 0.00256 1.93384 A20 1.70066 -0.00028 0.00000 0.00678 0.00668 1.70734 A21 1.72012 0.00018 0.00000 0.00219 0.00253 1.72264 A22 1.62163 0.00054 0.00000 0.00630 0.00600 1.62762 A23 2.07841 0.00013 0.00000 -0.00051 -0.00049 2.07792 A24 2.11266 -0.00017 0.00000 -0.00701 -0.00743 2.10522 A25 2.02977 -0.00013 0.00000 0.00173 0.00204 2.03180 A26 1.70547 0.00034 0.00000 0.00522 0.00522 1.71069 A27 1.70403 0.00008 0.00000 0.01056 0.01094 1.71497 A28 1.64727 0.00012 0.00000 0.00286 0.00231 1.64958 A29 2.08830 -0.00042 0.00000 -0.00728 -0.00738 2.08092 A30 2.07837 0.00018 0.00000 0.00921 0.00891 2.08728 A31 2.04848 0.00003 0.00000 -0.00916 -0.00886 2.03962 A32 2.07273 0.00001 0.00000 -0.00091 -0.00121 2.07152 A33 2.10127 -0.00028 0.00000 -0.00418 -0.00405 2.09722 A34 2.08378 0.00025 0.00000 0.00283 0.00291 2.08669 A35 2.07862 -0.00021 0.00000 0.00029 -0.00016 2.07847 A36 2.08864 0.00018 0.00000 0.00290 0.00312 2.09176 A37 2.08554 0.00004 0.00000 -0.00167 -0.00150 2.08404 A38 1.92578 0.00009 0.00000 0.00370 0.00413 1.92991 A39 1.87831 -0.00002 0.00000 -0.00753 -0.00718 1.87113 A40 1.95936 -0.00033 0.00000 -0.00024 -0.00152 1.95784 A41 1.86002 -0.00006 0.00000 0.00028 0.00008 1.86010 A42 1.93868 0.00003 0.00000 0.00177 0.00207 1.94075 A43 1.89772 0.00029 0.00000 0.00171 0.00213 1.89985 A44 1.96170 0.00022 0.00000 0.00462 0.00336 1.96505 A45 1.85697 -0.00013 0.00000 0.00066 0.00103 1.85801 A46 1.93811 0.00006 0.00000 -0.00246 -0.00206 1.93605 A47 1.89866 -0.00008 0.00000 -0.00143 -0.00105 1.89760 A48 1.93681 -0.00013 0.00000 0.00099 0.00135 1.93816 A49 1.86691 0.00005 0.00000 -0.00278 -0.00298 1.86394 D1 -0.09767 0.00007 0.00000 0.00919 0.00933 -0.08834 D2 -2.87371 0.00017 0.00000 0.02353 0.02343 -2.85028 D3 1.81001 0.00023 0.00000 0.02432 0.02356 1.83357 D4 3.06458 -0.00038 0.00000 -0.00676 -0.00648 3.05810 D5 0.28853 -0.00028 0.00000 0.00758 0.00762 0.29615 D6 -1.31093 -0.00022 0.00000 0.00836 0.00775 -1.30318 D7 0.15247 -0.00026 0.00000 -0.01247 -0.01272 0.13975 D8 -3.00742 0.00014 0.00000 0.00159 0.00127 -3.00615 D9 0.01048 0.00013 0.00000 -0.00281 -0.00278 0.00770 D10 -2.68446 -0.00003 0.00000 -0.03069 -0.03087 -2.71533 D11 1.82501 0.00025 0.00000 -0.04039 -0.04017 1.78484 D12 2.75929 -0.00002 0.00000 -0.02271 -0.02254 2.73675 D13 0.06434 -0.00018 0.00000 -0.05059 -0.05062 0.01372 D14 -1.70937 0.00010 0.00000 -0.06028 -0.05992 -1.76929 D15 -1.69992 -0.00007 0.00000 -0.03771 -0.03792 -1.73784 D16 1.88831 -0.00023 0.00000 -0.06560 -0.06600 1.82231 D17 0.11460 0.00005 0.00000 -0.07529 -0.07530 0.03930 D18 -1.03536 0.00025 0.00000 0.05728 0.05717 -0.97819 D19 1.08447 -0.00009 0.00000 0.05352 0.05349 1.13796 D20 -3.13243 -0.00002 0.00000 0.04640 0.04667 -3.08576 D21 0.88194 0.00051 0.00000 0.06788 0.06815 0.95009 D22 3.00176 0.00017 0.00000 0.06413 0.06448 3.06624 D23 -1.21513 0.00024 0.00000 0.05701 0.05766 -1.15748 D24 3.13618 0.00046 0.00000 0.06811 0.06812 -3.07889 D25 -1.02718 0.00013 0.00000 0.06436 0.06444 -0.96274 D26 1.03911 0.00020 0.00000 0.05724 0.05762 1.09673 D27 0.08082 -0.00030 0.00000 -0.00490 -0.00506 0.07576 D28 -3.07649 0.00003 0.00000 -0.00276 -0.00302 -3.07951 D29 2.81100 -0.00005 0.00000 0.02123 0.02123 2.83223 D30 -0.34631 0.00028 0.00000 0.02337 0.02327 -0.32304 D31 -1.85407 -0.00020 0.00000 0.00562 0.00643 -1.84763 D32 1.27181 0.00014 0.00000 0.00777 0.00847 1.28028 D33 -1.08287 0.00031 0.00000 0.07077 0.07062 -1.01225 D34 3.08806 0.00020 0.00000 0.06904 0.06878 -3.12635 D35 1.04350 0.00020 0.00000 0.06576 0.06516 1.10865 D36 0.86263 0.00027 0.00000 0.06151 0.06159 0.92422 D37 -1.24962 0.00016 0.00000 0.05979 0.05974 -1.18988 D38 2.98900 0.00016 0.00000 0.05650 0.05613 3.04513 D39 2.96069 0.00016 0.00000 0.06363 0.06374 3.02443 D40 0.84844 0.00005 0.00000 0.06191 0.06190 0.91034 D41 -1.19612 0.00005 0.00000 0.05862 0.05828 -1.13785 D42 -0.14633 0.00032 0.00000 0.01080 0.01107 -0.13526 D43 3.00928 0.00002 0.00000 0.00886 0.00923 3.01851 D44 1.12902 0.00011 0.00000 0.00076 0.00025 1.12927 D45 -1.74904 0.00004 0.00000 -0.00544 -0.00580 -1.75483 D46 2.94664 0.00020 0.00000 0.00732 0.00715 2.95379 D47 0.06858 0.00012 0.00000 0.00111 0.00110 0.06968 D48 -0.58065 -0.00032 0.00000 -0.00944 -0.00937 -0.59002 D49 2.82448 -0.00040 0.00000 -0.01565 -0.01542 2.80906 D50 0.83880 0.00033 0.00000 0.06643 0.06662 0.90543 D51 2.86172 0.00029 0.00000 0.06447 0.06484 2.92656 D52 -1.33388 0.00045 0.00000 0.06153 0.06192 -1.27197 D53 2.59260 0.00031 0.00000 0.07719 0.07694 2.66954 D54 -1.66768 0.00028 0.00000 0.07523 0.07516 -1.59252 D55 0.41991 0.00044 0.00000 0.07229 0.07223 0.49214 D56 -0.92447 -0.00014 0.00000 0.06048 0.06037 -0.86410 D57 1.09844 -0.00017 0.00000 0.05851 0.05859 1.15703 D58 -3.09716 -0.00001 0.00000 0.05557 0.05567 -3.04149 D59 -1.13636 -0.00002 0.00000 0.00328 0.00380 -1.13256 D60 1.76356 -0.00005 0.00000 -0.00688 -0.00650 1.75705 D61 -2.94066 -0.00021 0.00000 -0.01043 -0.01027 -2.95093 D62 -0.04074 -0.00024 0.00000 -0.02059 -0.02058 -0.06131 D63 0.59875 0.00036 0.00000 0.01179 0.01171 0.61046 D64 -2.78451 0.00033 0.00000 0.00163 0.00140 -2.78311 D65 1.07719 0.00020 0.00000 0.06326 0.06302 1.14021 D66 -3.12961 0.00014 0.00000 0.06454 0.06430 -3.06532 D67 -1.10417 0.00014 0.00000 0.06034 0.06028 -1.04389 D68 -0.69160 -0.00030 0.00000 0.05379 0.05385 -0.63775 D69 1.38478 -0.00036 0.00000 0.05508 0.05512 1.43990 D70 -2.87297 -0.00035 0.00000 0.05088 0.05111 -2.82185 D71 2.83883 0.00036 0.00000 0.07521 0.07510 2.91394 D72 -1.36797 0.00030 0.00000 0.07650 0.07638 -1.29159 D73 0.65747 0.00031 0.00000 0.07230 0.07237 0.72984 D74 0.05356 -0.00023 0.00000 -0.03412 -0.03413 0.01943 D75 2.93209 -0.00013 0.00000 -0.02723 -0.02741 2.90469 D76 -2.84883 -0.00012 0.00000 -0.02308 -0.02291 -2.87173 D77 0.02971 -0.00003 0.00000 -0.01619 -0.01619 0.01352 D78 0.18340 -0.00044 0.00000 -0.08962 -0.08961 0.09379 D79 -1.86840 -0.00036 0.00000 -0.09229 -0.09222 -1.96062 D80 2.36548 -0.00029 0.00000 -0.08861 -0.08874 2.27674 D81 -1.98213 -0.00035 0.00000 -0.09563 -0.09547 -2.07760 D82 2.24926 -0.00026 0.00000 -0.09830 -0.09808 2.15118 D83 0.19994 -0.00019 0.00000 -0.09461 -0.09459 0.10535 D84 2.25963 -0.00047 0.00000 -0.09801 -0.09806 2.16156 D85 0.20783 -0.00039 0.00000 -0.10068 -0.10068 0.10715 D86 -1.84148 -0.00032 0.00000 -0.09699 -0.09719 -1.93868 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.204769 0.001800 NO RMS Displacement 0.052512 0.001200 NO Predicted change in Energy=-5.285359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334084 1.162582 0.035073 2 6 0 0.270986 0.673488 -0.871900 3 6 0 0.276853 -0.694405 -0.841886 4 6 0 1.337973 -1.131989 0.094600 5 8 0 1.856105 0.031293 0.661557 6 1 0 -0.099190 1.296952 -1.651910 7 1 0 -0.077265 -1.354303 -1.598689 8 8 0 1.733506 2.262717 0.260703 9 8 0 1.732325 -2.218218 0.385679 10 6 0 -1.418957 -1.336553 0.452294 11 6 0 -1.384018 1.383691 0.462446 12 6 0 -1.012539 0.720143 1.596109 13 6 0 -1.041518 -0.677269 1.595653 14 1 0 -1.276151 -2.399537 0.391702 15 1 0 -1.199810 2.438983 0.388401 16 1 0 -0.492308 1.238052 2.377368 17 1 0 -0.552930 -1.214240 2.384715 18 6 0 -2.464203 -0.741809 -0.473824 19 1 0 -2.315155 -1.088138 -1.487316 20 1 0 -3.428907 -1.122383 -0.155435 21 6 0 -2.490546 0.818085 -0.408341 22 1 0 -3.426635 1.132063 0.041612 23 1 0 -2.460329 1.249107 -1.399951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480537 0.000000 3 C 2.309805 1.368235 0.000000 4 C 2.295347 2.309184 1.481372 0.000000 5 O 1.394562 2.297064 2.298046 1.393961 0.000000 6 H 2.217711 1.064966 2.182441 3.318959 3.282864 7 H 3.315991 2.182072 1.064713 2.218006 3.281236 8 O 1.191950 2.438730 3.475934 3.421706 2.270455 9 O 3.422182 3.475482 2.438713 1.191693 2.269743 10 C 3.741522 2.941031 2.227785 2.787554 3.555394 11 C 2.760365 2.241407 2.962812 3.724674 3.516678 12 C 2.852933 2.782208 3.099564 3.348109 3.094676 13 C 3.385845 3.104196 2.771280 2.849896 3.125830 14 H 4.430486 3.665216 2.615538 2.920376 3.974014 15 H 2.859136 2.620796 3.675903 4.390730 3.900026 16 H 2.971153 3.385129 3.832701 3.765376 3.148860 17 H 3.838089 3.853297 3.371902 2.971011 3.213110 18 C 4.279331 3.105285 2.766063 3.864181 4.533414 19 H 4.549765 3.189074 2.700020 3.981172 4.823919 20 H 5.286156 4.174648 3.793024 4.773443 5.470813 21 C 3.865630 2.803901 3.183408 4.325888 4.545008 22 H 4.760821 3.836300 4.222839 5.275437 5.431700 23 H 4.057629 2.840821 3.403063 4.725506 4.936040 6 7 8 9 10 6 H 0.000000 7 H 2.651879 0.000000 8 O 2.819498 4.451861 0.000000 9 O 4.456751 2.821113 4.482678 0.000000 10 C 3.620056 2.450914 4.788474 3.272972 0.000000 11 C 2.475642 3.667763 3.245358 4.763531 2.720487 12 C 3.422943 3.922346 3.421054 4.199212 2.388198 13 C 3.915634 3.404699 4.257507 3.395992 1.372729 14 H 4.384703 2.547842 5.550839 3.013941 1.074244 15 H 2.584273 4.426923 2.941381 5.503358 3.782431 16 H 4.048838 4.764619 3.237971 4.567453 3.345622 17 H 4.775594 4.014147 4.672093 3.197891 2.121135 18 C 3.337322 2.708864 5.214161 4.530935 1.517878 19 H 3.259793 2.256413 5.538544 4.600792 2.151039 20 H 4.379455 3.656538 6.187292 5.303958 2.110711 21 C 2.737583 3.458341 4.514112 5.261392 2.555673 22 H 3.737257 4.482285 5.287101 6.160976 3.208348 23 H 2.375027 3.535001 4.623142 5.726182 3.346776 11 12 13 14 15 11 C 0.000000 12 C 1.365095 0.000000 13 C 2.376767 1.397713 0.000000 14 H 3.785427 3.354474 2.114416 0.000000 15 H 1.073805 2.109038 3.345675 4.839124 0.000000 16 H 2.117377 1.072024 2.140366 4.217741 2.428742 17 H 3.336925 2.138920 1.072229 2.429007 4.213047 18 C 2.561474 2.920489 2.512157 2.215551 3.529810 19 H 3.283066 3.804497 3.360902 2.515951 4.147637 20 H 3.292985 3.507370 2.994004 2.562194 4.236503 21 C 1.517427 2.492372 2.889941 3.530994 2.219934 22 H 2.100643 2.900689 3.373056 4.149620 2.605197 23 H 2.155245 3.369314 3.833745 4.233782 2.490566 16 17 18 19 20 16 H 0.000000 17 H 2.453053 0.000000 18 C 3.992182 3.470936 0.000000 19 H 4.865153 4.256050 1.081353 0.000000 20 H 4.539863 3.838234 1.084832 1.736525 0.000000 21 C 3.453912 3.960538 1.561490 2.197416 2.170230 22 H 3.751968 4.387875 2.168720 2.915870 2.263042 23 H 4.259269 4.902035 2.195786 2.343379 2.847969 21 22 23 21 C 0.000000 22 H 1.085035 0.000000 23 H 1.081658 1.739411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.446796 1.156500 -0.228092 2 6 0 0.340314 0.677212 -1.087145 3 6 0 0.356094 -0.690928 -1.083998 4 6 0 1.467808 -1.138703 -0.213336 5 8 0 2.008039 0.017232 0.347995 6 1 0 -0.074305 1.312761 -1.834353 7 1 0 -0.033442 -1.338803 -1.833754 8 8 0 1.850856 2.254953 -0.002525 9 8 0 1.883585 -2.227444 0.035470 10 6 0 -1.265104 -1.369631 0.284981 11 6 0 -1.246260 1.350107 0.345999 12 6 0 -0.811430 0.667760 1.445458 13 6 0 -0.831875 -0.729561 1.419445 14 1 0 -1.119218 -2.430227 0.196365 15 1 0 -1.072653 2.407900 0.282825 16 1 0 -0.253859 1.174391 2.208135 17 1 0 -0.299060 -1.277966 2.171133 18 6 0 -2.361377 -0.764813 -0.573119 19 1 0 -2.263917 -1.090722 -1.599575 20 1 0 -3.305594 -1.158226 -0.211817 21 6 0 -2.393735 0.793325 -0.476121 22 1 0 -3.306668 1.092020 0.028494 23 1 0 -2.418521 1.243346 -1.459406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361140 0.8940606 0.6718236 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4685500094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.011809 0.001027 0.003509 Ang= 1.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610176723 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0019 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 0.000391566 -0.000657760 -0.000542213 2 6 0.000747493 0.001416202 -0.000733671 3 6 0.000708792 -0.000479042 -0.000173107 4 6 -0.000172065 0.000573124 0.000554509 5 8 0.000148718 -0.000079180 0.000814159 6 1 -0.000569575 -0.000100983 -0.000125227 7 1 -0.000385946 -0.000034153 -0.000076918 8 8 -0.000320506 -0.000443582 0.000152864 9 8 0.000168365 0.000331910 -0.000336964 10 6 -0.000025808 0.000628066 0.002371637 11 6 -0.002364177 0.002557688 -0.002620426 12 6 0.002007751 -0.002880815 0.002336653 13 6 -0.000557415 -0.001269751 -0.001177013 14 1 0.000373016 0.000132730 -0.000056728 15 1 -0.000086575 0.000107967 -0.000355473 16 1 0.000056049 -0.000244133 0.000300928 17 1 -0.000142883 -0.000176793 0.000002188 18 6 -0.000091035 0.001072247 0.000531637 19 1 -0.000119679 0.000052009 -0.000265121 20 1 -0.000039839 0.000315399 0.000443435 21 6 -0.000125136 -0.000652918 -0.000758794 22 1 -0.000134250 0.000007158 -0.000204063 23 1 0.000533141 -0.000175390 -0.000082292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880815 RMS 0.000909163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112274 RMS 0.000453065 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 25 26 36 37 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 --- -0.08296 0.00079 0.00523 0.01197 0.01553 Eigenvalues --- 0.01610 0.01827 0.02133 0.02292 0.02692 Eigenvalues --- 0.03033 0.03133 0.03438 0.03951 0.04508 Eigenvalues --- 0.04859 0.05159 0.05281 0.06169 0.06780 Eigenvalues --- 0.07148 0.07341 0.07577 0.07885 0.08342 Eigenvalues --- 0.09002 0.09115 0.09861 0.11249 0.11651 Eigenvalues --- 0.12259 0.13177 0.13765 0.14505 0.15542 Eigenvalues --- 0.15843 0.20251 0.20660 0.24447 0.24813 Eigenvalues --- 0.25095 0.25959 0.27589 0.29378 0.30270 Eigenvalues --- 0.30621 0.35513 0.35529 0.35785 0.35802 Eigenvalues --- 0.35807 0.35821 0.36018 0.36043 0.36637 Eigenvalues --- 0.37106 0.37143 0.42162 0.45539 0.58492 Eigenvalues --- 0.65846 1.10362 1.147021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.53986 0.50669 0.27138 -0.17828 -0.16539 D63 D12 D69 D68 D2 1 -0.15756 0.12230 0.12190 0.12158 -0.12012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00293 -0.00360 0.00040 -0.08296 2 R2 0.06742 0.02827 -0.00084 0.00079 3 R3 -0.00048 0.00435 -0.00050 0.00523 4 R4 0.01732 -0.17828 -0.00021 0.01197 5 R5 0.00314 -0.00239 0.00035 0.01553 6 R6 -0.34332 0.53986 -0.00006 0.01610 7 R7 0.00357 -0.00496 0.00031 0.01827 8 R8 0.00319 -0.00259 -0.00015 0.02133 9 R9 -0.32812 0.50669 0.00025 0.02292 10 R10 0.06803 0.02222 0.00022 0.02692 11 R11 -0.00044 0.00462 0.00028 0.03033 12 R12 0.02508 -0.09401 -0.00039 0.03133 13 R13 0.00103 -0.00433 -0.00026 0.03438 14 R14 0.01044 0.00985 -0.00015 0.03951 15 R15 0.02581 -0.09867 0.00007 0.04508 16 R16 0.00111 -0.00353 0.00012 0.04859 17 R17 0.00698 0.01183 0.00030 0.05159 18 R18 -0.25553 0.27138 0.00024 0.05281 19 R19 -0.00020 0.00552 -0.00054 0.06169 20 R20 -0.00023 0.00657 -0.00053 0.06780 21 R21 0.00050 0.00305 -0.00011 0.07148 22 R22 -0.00060 0.00289 0.00009 0.07341 23 R23 -0.26049 -0.00593 0.00024 0.07577 24 R24 -0.00064 0.00384 0.00031 0.07885 25 R25 0.00045 0.00227 -0.00002 0.08342 26 A1 -0.06997 -0.01410 -0.00001 0.09002 27 A2 0.00711 0.00783 -0.00026 0.09115 28 A3 0.06240 0.00610 -0.00005 0.09861 29 A4 0.03104 0.03104 0.00019 0.11249 30 A5 -0.13657 -0.00647 0.00010 0.11651 31 A6 0.06909 -0.04604 -0.00012 0.12259 32 A7 0.04984 0.02411 0.00047 0.13177 33 A8 0.02024 0.00021 0.00016 0.13765 34 A9 0.02854 -0.07235 -0.00066 0.14505 35 A10 0.02986 0.03245 0.00012 0.15542 36 A11 0.05204 0.02273 -0.00030 0.15843 37 A12 0.03060 0.01177 0.00071 0.20251 38 A13 -0.13850 -0.01134 -0.00144 0.20660 39 A14 0.06440 -0.05606 0.00007 0.24447 40 A15 0.02478 -0.06309 -0.00162 0.24813 41 A16 -0.06930 -0.01297 -0.00118 0.25095 42 A17 0.00633 0.00322 -0.00073 0.25959 43 A18 0.06167 0.00939 -0.00021 0.27589 44 A19 0.04659 -0.03597 -0.00002 0.29378 45 A20 0.01024 -0.03585 -0.00095 0.30270 46 A21 0.04723 -0.03167 0.00378 0.30621 47 A22 0.03584 -0.07733 0.00024 0.35513 48 A23 0.05410 0.00361 -0.00008 0.35529 49 A24 -0.15843 0.02590 0.00004 0.35785 50 A25 0.06664 0.02731 0.00012 0.35802 51 A26 0.01659 -0.05692 -0.00010 0.35807 52 A27 0.04033 -0.01758 0.00014 0.35821 53 A28 0.03295 -0.07594 -0.00002 0.36018 54 A29 0.05183 0.00294 -0.00011 0.36043 55 A30 -0.15465 0.03677 -0.00163 0.36637 56 A31 0.06515 0.02229 0.00020 0.37106 57 A32 0.05491 0.00149 0.00047 0.37143 58 A33 -0.00967 0.01127 0.00180 0.42162 59 A34 -0.04425 -0.01406 0.00025 0.45539 60 A35 0.05509 0.00159 -0.00020 0.58492 61 A36 -0.00885 0.01250 -0.00010 0.65846 62 A37 -0.04474 -0.01501 0.00011 1.10362 63 A38 -0.00205 0.00842 -0.00065 1.14702 64 A39 -0.00096 -0.01222 0.000001000.00000 65 A40 0.05361 0.03121 0.000001000.00000 66 A41 0.00164 -0.00581 0.000001000.00000 67 A42 -0.04305 -0.01790 0.000001000.00000 68 A43 -0.01047 -0.00572 0.000001000.00000 69 A44 0.04937 0.03797 0.000001000.00000 70 A45 0.00378 -0.01196 0.000001000.00000 71 A46 -0.00361 0.00795 0.000001000.00000 72 A47 -0.00952 -0.01115 0.000001000.00000 73 A48 -0.04122 -0.01672 0.000001000.00000 74 A49 0.00057 -0.00888 0.000001000.00000 75 D1 -0.11654 0.00264 0.000001000.00000 76 D2 -0.00019 -0.12012 0.000001000.00000 77 D3 -0.06327 -0.00859 0.000001000.00000 78 D4 -0.00556 0.04236 0.000001000.00000 79 D5 0.11079 -0.08039 0.000001000.00000 80 D6 0.04771 0.03113 0.000001000.00000 81 D7 0.20110 -0.00646 0.000001000.00000 82 D8 0.10220 -0.04180 0.000001000.00000 83 D9 -0.00116 -0.00272 0.000001000.00000 84 D10 0.17895 -0.11217 0.000001000.00000 85 D11 0.09492 -0.04831 0.000001000.00000 86 D12 -0.18021 0.12230 0.000001000.00000 87 D13 -0.00011 0.01285 0.000001000.00000 88 D14 -0.08414 0.07671 0.000001000.00000 89 D15 -0.09856 0.03686 0.000001000.00000 90 D16 0.08154 -0.07259 0.000001000.00000 91 D17 -0.00249 -0.00873 0.000001000.00000 92 D18 -0.13514 0.01150 0.000001000.00000 93 D19 -0.06673 -0.00440 0.000001000.00000 94 D20 0.01351 -0.00018 0.000001000.00000 95 D21 -0.07292 0.02777 0.000001000.00000 96 D22 -0.00450 0.01186 0.000001000.00000 97 D23 0.07573 0.01609 0.000001000.00000 98 D24 -0.00216 0.02416 0.000001000.00000 99 D25 0.06626 0.00825 0.000001000.00000 100 D26 0.14650 0.01248 0.000001000.00000 101 D27 0.11921 0.00215 0.000001000.00000 102 D28 0.00845 -0.02927 0.000001000.00000 103 D29 0.00382 0.11152 0.000001000.00000 104 D30 -0.10693 0.08011 0.000001000.00000 105 D31 0.05495 0.00389 0.000001000.00000 106 D32 -0.05580 -0.02752 0.000001000.00000 107 D33 0.08165 -0.00848 0.000001000.00000 108 D34 0.01060 0.00515 0.000001000.00000 109 D35 -0.07147 -0.00262 0.000001000.00000 110 D36 0.14412 0.00811 0.000001000.00000 111 D37 0.07307 0.02173 0.000001000.00000 112 D38 -0.00900 0.01397 0.000001000.00000 113 D39 0.00945 -0.01123 0.000001000.00000 114 D40 -0.06159 0.00239 0.000001000.00000 115 D41 -0.14367 -0.00537 0.000001000.00000 116 D42 -0.20219 0.00446 0.000001000.00000 117 D43 -0.10313 0.03248 0.000001000.00000 118 D44 -0.06472 0.00403 0.000001000.00000 119 D45 -0.06472 0.01029 0.000001000.00000 120 D46 0.01269 -0.05413 0.000001000.00000 121 D47 0.01270 -0.04788 0.000001000.00000 122 D48 -0.07746 0.11190 0.000001000.00000 123 D49 -0.07745 0.11816 0.000001000.00000 124 D50 0.04707 -0.01951 0.000001000.00000 125 D51 0.04741 -0.02893 0.000001000.00000 126 D52 0.06532 -0.02554 0.000001000.00000 127 D53 0.05358 -0.10463 0.000001000.00000 128 D54 0.05391 -0.11405 0.000001000.00000 129 D55 0.07183 -0.11066 0.000001000.00000 130 D56 -0.03529 0.05195 0.000001000.00000 131 D57 -0.03496 0.04254 0.000001000.00000 132 D58 -0.01704 0.04593 0.000001000.00000 133 D59 0.06038 -0.04301 0.000001000.00000 134 D60 0.05852 -0.05084 0.000001000.00000 135 D61 -0.01228 0.01179 0.000001000.00000 136 D62 -0.01414 0.00395 0.000001000.00000 137 D63 0.07169 -0.15756 0.000001000.00000 138 D64 0.06982 -0.16539 0.000001000.00000 139 D65 -0.04635 0.01717 0.000001000.00000 140 D66 -0.02749 0.01749 0.000001000.00000 141 D67 -0.02653 0.00423 0.000001000.00000 142 D68 -0.05444 0.12158 0.000001000.00000 143 D69 -0.03559 0.12190 0.000001000.00000 144 D70 -0.03462 0.10864 0.000001000.00000 145 D71 0.02908 -0.03918 0.000001000.00000 146 D72 0.04793 -0.03887 0.000001000.00000 147 D73 0.04890 -0.05212 0.000001000.00000 148 D74 -0.00396 0.03225 0.000001000.00000 149 D75 0.00131 0.03012 0.000001000.00000 150 D76 -0.00709 0.03632 0.000001000.00000 151 D77 -0.00183 0.03419 0.000001000.00000 152 D78 -0.00669 0.00357 0.000001000.00000 153 D79 -0.03489 0.00277 0.000001000.00000 154 D80 -0.00593 0.03004 0.000001000.00000 155 D81 -0.01146 -0.01728 0.000001000.00000 156 D82 -0.03966 -0.01808 0.000001000.00000 157 D83 -0.01070 0.00919 0.000001000.00000 158 D84 0.01800 0.00373 0.000001000.00000 159 D85 -0.01020 0.00293 0.000001000.00000 160 D86 0.01876 0.03019 0.000001000.00000 RFO step: Lambda0=1.889819770D-06 Lambda=-6.76435203D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04928691 RMS(Int)= 0.00153192 Iteration 2 RMS(Cart)= 0.00192787 RMS(Int)= 0.00042247 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00042246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79781 -0.00004 0.00000 0.00148 0.00143 2.79924 R2 2.63534 0.00006 0.00000 -0.00086 -0.00066 2.63468 R3 2.25246 -0.00049 0.00000 -0.00157 -0.00157 2.25089 R4 2.58559 0.00029 0.00000 -0.00186 -0.00221 2.58338 R5 2.01249 0.00023 0.00000 0.00076 0.00076 2.01325 R6 4.23565 0.00011 0.00000 -0.01235 -0.01243 4.22321 R7 2.79939 0.00017 0.00000 -0.00064 -0.00073 2.79866 R8 2.01202 0.00020 0.00000 0.00055 0.00055 2.01256 R9 4.20990 0.00071 0.00000 0.01561 0.01563 4.22553 R10 2.63420 -0.00019 0.00000 0.00105 0.00124 2.63544 R11 2.25197 -0.00033 0.00000 -0.00134 -0.00134 2.25064 R12 2.59408 -0.00205 0.00000 -0.01686 -0.01692 2.57717 R13 2.03003 -0.00008 0.00000 0.00009 0.00009 2.03012 R14 2.86837 0.00067 0.00000 0.00050 0.00062 2.86900 R15 2.57966 0.00411 0.00000 0.03125 0.03121 2.61087 R16 2.02920 0.00012 0.00000 0.00167 0.00167 2.03087 R17 2.86752 -0.00016 0.00000 -0.00231 -0.00227 2.86525 R18 2.64129 -0.00034 0.00000 -0.01408 -0.01418 2.62711 R19 2.02583 0.00013 0.00000 0.00006 0.00006 2.02589 R20 2.02622 0.00003 0.00000 0.00029 0.00029 2.02651 R21 2.04346 0.00022 0.00000 0.00104 0.00104 2.04450 R22 2.05003 0.00005 0.00000 -0.00012 -0.00012 2.04991 R23 2.95079 -0.00075 0.00000 0.00132 0.00154 2.95233 R24 2.05042 0.00003 0.00000 -0.00071 -0.00071 2.04971 R25 2.04404 0.00002 0.00000 -0.00013 -0.00013 2.04390 A1 1.85043 0.00058 0.00000 0.00363 0.00334 1.85376 A2 2.29359 -0.00023 0.00000 -0.00408 -0.00395 2.28964 A3 2.13916 -0.00035 0.00000 0.00041 0.00053 2.13969 A4 1.88994 -0.00041 0.00000 -0.00308 -0.00293 1.88701 A5 2.10003 0.00039 0.00000 0.01106 0.01118 2.11121 A6 1.63166 0.00036 0.00000 0.00865 0.00896 1.64062 A7 2.21785 0.00009 0.00000 -0.00214 -0.00251 2.21534 A8 1.88271 -0.00025 0.00000 -0.00873 -0.00933 1.87338 A9 1.56467 -0.00016 0.00000 -0.01061 -0.01038 1.55429 A10 1.88836 -0.00002 0.00000 0.00055 0.00054 1.88890 A11 2.21757 -0.00029 0.00000 -0.00512 -0.00532 2.21225 A12 1.87303 0.00021 0.00000 0.00626 0.00567 1.87870 A13 2.09961 0.00031 0.00000 0.01306 0.01306 2.11268 A14 1.66380 -0.00023 0.00000 -0.02059 -0.02007 1.64373 A15 1.55190 0.00005 0.00000 -0.00567 -0.00545 1.54645 A16 1.85132 0.00031 0.00000 0.00105 0.00070 1.85203 A17 2.29255 -0.00012 0.00000 -0.00227 -0.00211 2.29044 A18 2.13923 -0.00020 0.00000 0.00130 0.00146 2.14069 A19 1.93384 -0.00048 0.00000 -0.00582 -0.00584 1.92800 A20 1.70734 0.00035 0.00000 0.01447 0.01489 1.72224 A21 1.72264 0.00005 0.00000 -0.00232 -0.00217 1.72047 A22 1.62762 -0.00046 0.00000 0.01287 0.01237 1.64000 A23 2.07792 -0.00051 0.00000 -0.00660 -0.00664 2.07129 A24 2.10522 0.00034 0.00000 -0.00451 -0.00541 2.09981 A25 2.03180 0.00021 0.00000 0.00128 0.00185 2.03365 A26 1.71069 -0.00042 0.00000 0.00433 0.00475 1.71544 A27 1.71497 -0.00017 0.00000 0.00477 0.00487 1.71984 A28 1.64958 0.00026 0.00000 -0.01695 -0.01772 1.63186 A29 2.08092 0.00051 0.00000 0.00240 0.00232 2.08323 A30 2.08728 -0.00037 0.00000 0.01407 0.01359 2.10087 A31 2.03962 -0.00001 0.00000 -0.01340 -0.01278 2.02684 A32 2.07152 -0.00022 0.00000 0.00409 0.00363 2.07515 A33 2.09722 0.00048 0.00000 0.00389 0.00405 2.10126 A34 2.08669 -0.00022 0.00000 -0.00379 -0.00362 2.08307 A35 2.07847 0.00010 0.00000 -0.00806 -0.00852 2.06995 A36 2.09176 -0.00021 0.00000 0.00682 0.00697 2.09873 A37 2.08404 0.00012 0.00000 0.00502 0.00526 2.08930 A38 1.92991 -0.00009 0.00000 -0.00162 -0.00071 1.92919 A39 1.87113 -0.00026 0.00000 -0.00829 -0.00779 1.86334 A40 1.95784 0.00078 0.00000 0.00664 0.00435 1.96220 A41 1.86010 0.00025 0.00000 0.00729 0.00694 1.86704 A42 1.94075 -0.00049 0.00000 -0.00506 -0.00462 1.93614 A43 1.89985 -0.00022 0.00000 0.00102 0.00193 1.90178 A44 1.96505 -0.00044 0.00000 -0.00727 -0.00961 1.95544 A45 1.85801 0.00031 0.00000 0.00341 0.00424 1.86225 A46 1.93605 -0.00005 0.00000 -0.00675 -0.00611 1.92993 A47 1.89760 -0.00015 0.00000 0.00196 0.00269 1.90029 A48 1.93816 0.00033 0.00000 0.00621 0.00680 1.94497 A49 1.86394 0.00002 0.00000 0.00306 0.00268 1.86662 D1 -0.08834 -0.00005 0.00000 0.00165 0.00171 -0.08663 D2 -2.85028 -0.00020 0.00000 -0.01140 -0.01135 -2.86163 D3 1.83357 -0.00025 0.00000 -0.00503 -0.00548 1.82809 D4 3.05810 0.00024 0.00000 0.01162 0.01173 3.06982 D5 0.29615 0.00009 0.00000 -0.00143 -0.00133 0.29482 D6 -1.30318 0.00004 0.00000 0.00495 0.00454 -1.29865 D7 0.13975 0.00013 0.00000 0.01827 0.01810 0.15786 D8 -3.00615 -0.00013 0.00000 0.00938 0.00914 -2.99701 D9 0.00770 -0.00007 0.00000 -0.01988 -0.01987 -0.01217 D10 -2.71533 -0.00014 0.00000 -0.04508 -0.04504 -2.76037 D11 1.78484 -0.00025 0.00000 -0.04025 -0.03992 1.74492 D12 2.73675 0.00017 0.00000 -0.00203 -0.00199 2.73476 D13 0.01372 0.00009 0.00000 -0.02723 -0.02716 -0.01344 D14 -1.76929 -0.00001 0.00000 -0.02240 -0.02204 -1.79133 D15 -1.73784 -0.00021 0.00000 -0.02497 -0.02513 -1.76297 D16 1.82231 -0.00029 0.00000 -0.05017 -0.05031 1.77201 D17 0.03930 -0.00040 0.00000 -0.04534 -0.04518 -0.00588 D18 -0.97819 -0.00003 0.00000 0.03088 0.03097 -0.94722 D19 1.13796 0.00035 0.00000 0.03569 0.03588 1.17383 D20 -3.08576 0.00037 0.00000 0.01927 0.01996 -3.06579 D21 0.95009 -0.00038 0.00000 0.02915 0.02934 0.97944 D22 3.06624 -0.00001 0.00000 0.03396 0.03425 3.10049 D23 -1.15748 0.00001 0.00000 0.01754 0.01834 -1.13914 D24 -3.07889 -0.00042 0.00000 0.02026 0.02025 -3.05863 D25 -0.96274 -0.00004 0.00000 0.02507 0.02516 -0.93758 D26 1.09673 -0.00002 0.00000 0.00865 0.00925 1.10598 D27 0.07576 0.00016 0.00000 0.03082 0.03080 0.10656 D28 -3.07951 0.00023 0.00000 0.03692 0.03680 -3.04271 D29 2.83223 0.00007 0.00000 0.04912 0.04928 2.88151 D30 -0.32304 0.00014 0.00000 0.05522 0.05529 -0.26775 D31 -1.84763 0.00002 0.00000 0.03189 0.03225 -1.81539 D32 1.28028 0.00009 0.00000 0.03798 0.03825 1.31853 D33 -1.01225 -0.00058 0.00000 0.03135 0.03127 -0.98099 D34 -3.12635 -0.00014 0.00000 0.03503 0.03483 -3.09152 D35 1.10865 -0.00027 0.00000 0.03146 0.03073 1.13939 D36 0.92422 -0.00064 0.00000 0.02571 0.02563 0.94985 D37 -1.18988 -0.00021 0.00000 0.02939 0.02919 -1.16069 D38 3.04513 -0.00033 0.00000 0.02581 0.02510 3.07022 D39 3.02443 -0.00033 0.00000 0.03761 0.03780 3.06223 D40 0.91034 0.00010 0.00000 0.04129 0.04136 0.95170 D41 -1.13785 -0.00003 0.00000 0.03772 0.03727 -1.10058 D42 -0.13526 -0.00014 0.00000 -0.02982 -0.02965 -0.16491 D43 3.01851 -0.00021 0.00000 -0.03522 -0.03498 2.98354 D44 1.12927 -0.00014 0.00000 -0.00310 -0.00302 1.12625 D45 -1.75483 -0.00020 0.00000 -0.02035 -0.02055 -1.77538 D46 2.95379 -0.00001 0.00000 0.00110 0.00152 2.95530 D47 0.06968 -0.00008 0.00000 -0.01615 -0.01601 0.05368 D48 -0.59002 0.00011 0.00000 -0.02627 -0.02560 -0.61562 D49 2.80906 0.00005 0.00000 -0.04353 -0.04312 2.76594 D50 0.90543 0.00000 0.00000 0.07777 0.07777 0.98320 D51 2.92656 0.00009 0.00000 0.08090 0.08125 3.00780 D52 -1.27197 0.00012 0.00000 0.08072 0.08114 -1.19082 D53 2.66954 0.00019 0.00000 0.10190 0.10186 2.77139 D54 -1.59252 0.00028 0.00000 0.10503 0.10533 -1.48719 D55 0.49214 0.00031 0.00000 0.10484 0.10523 0.59737 D56 -0.86410 0.00015 0.00000 0.07352 0.07347 -0.79063 D57 1.15703 0.00025 0.00000 0.07665 0.07695 1.23398 D58 -3.04149 0.00027 0.00000 0.07646 0.07684 -2.96465 D59 -1.13256 -0.00027 0.00000 0.00243 0.00259 -1.12997 D60 1.75705 -0.00013 0.00000 0.02054 0.02091 1.77796 D61 -2.95093 0.00005 0.00000 -0.00654 -0.00678 -2.95770 D62 -0.06131 0.00018 0.00000 0.01156 0.01154 -0.04977 D63 0.61046 -0.00030 0.00000 -0.01148 -0.01214 0.59831 D64 -2.78311 -0.00017 0.00000 0.00662 0.00618 -2.77694 D65 1.14021 0.00024 0.00000 0.09131 0.09092 1.23113 D66 -3.06532 0.00000 0.00000 0.09176 0.09144 -2.97388 D67 -1.04389 0.00018 0.00000 0.09386 0.09388 -0.95001 D68 -0.63775 0.00064 0.00000 0.09356 0.09346 -0.54429 D69 1.43990 0.00041 0.00000 0.09401 0.09397 1.53388 D70 -2.82185 0.00059 0.00000 0.09611 0.09641 -2.72544 D71 2.91394 0.00018 0.00000 0.08521 0.08496 2.99890 D72 -1.29159 -0.00006 0.00000 0.08566 0.08547 -1.20612 D73 0.72984 0.00012 0.00000 0.08777 0.08791 0.81775 D74 0.01943 0.00012 0.00000 -0.01858 -0.01860 0.00083 D75 2.90469 0.00013 0.00000 -0.00112 -0.00090 2.90378 D76 -2.87173 -0.00012 0.00000 -0.03770 -0.03785 -2.90958 D77 0.01352 -0.00010 0.00000 -0.02024 -0.02015 -0.00663 D78 0.09379 0.00003 0.00000 -0.12221 -0.12191 -0.02811 D79 -1.96062 0.00001 0.00000 -0.12334 -0.12311 -2.08373 D80 2.27674 -0.00012 0.00000 -0.13186 -0.13203 2.14471 D81 -2.07760 -0.00007 0.00000 -0.12121 -0.12071 -2.19831 D82 2.15118 -0.00009 0.00000 -0.12234 -0.12192 2.02926 D83 0.10535 -0.00021 0.00000 -0.13085 -0.13084 -0.02549 D84 2.16156 0.00005 0.00000 -0.12778 -0.12767 2.03390 D85 0.10715 0.00002 0.00000 -0.12891 -0.12887 -0.02172 D86 -1.93868 -0.00010 0.00000 -0.13743 -0.13779 -2.07647 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.240787 0.001800 NO RMS Displacement 0.049299 0.001200 NO Predicted change in Energy=-4.515346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336852 1.157172 0.065050 2 6 0 0.279360 0.701037 -0.866550 3 6 0 0.271642 -0.666006 -0.864402 4 6 0 1.334304 -1.133771 0.054984 5 8 0 1.841664 0.008686 0.673310 6 1 0 -0.089248 1.342036 -1.633527 7 1 0 -0.115196 -1.302290 -1.625803 8 8 0 1.735847 2.249023 0.324727 9 8 0 1.739423 -2.227800 0.294617 10 6 0 -1.398577 -1.332157 0.464715 11 6 0 -1.392945 1.378508 0.452119 12 6 0 -1.022366 0.709989 1.603034 13 6 0 -1.027668 -0.680210 1.603698 14 1 0 -1.239365 -2.392775 0.402713 15 1 0 -1.231016 2.438695 0.383255 16 1 0 -0.536116 1.233999 2.401958 17 1 0 -0.541741 -1.213141 2.397336 18 6 0 -2.481126 -0.755720 -0.430137 19 1 0 -2.401293 -1.159501 -1.430686 20 1 0 -3.431024 -1.091447 -0.028016 21 6 0 -2.464180 0.806287 -0.455602 22 1 0 -3.415227 1.173665 -0.085434 23 1 0 -2.350637 1.184031 -1.462702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481293 0.000000 3 C 2.307062 1.367067 0.000000 4 C 2.290967 2.308387 1.480988 0.000000 5 O 1.394215 2.300285 2.298856 1.394615 0.000000 6 H 2.225557 1.065367 2.180374 3.317709 3.290553 7 H 3.319094 2.178407 1.065003 2.225870 3.291486 8 O 1.191120 2.436546 3.472077 3.417206 2.269762 9 O 3.416548 3.472489 2.436577 1.190985 2.270624 10 C 3.720089 2.953238 2.236055 2.770536 3.512909 11 C 2.765973 2.234828 2.946882 3.729229 3.519664 12 C 2.851540 2.791669 3.107420 3.368947 3.091744 13 C 3.366655 3.117417 2.789252 2.860619 3.094069 14 H 4.399208 3.672768 2.621155 2.886135 3.915734 15 H 2.887474 2.619676 3.667942 4.410345 3.928160 16 H 2.995838 3.410599 3.864142 3.822707 3.184878 17 H 3.819300 3.871852 3.405860 3.002075 3.185238 18 C 4.298992 3.151647 2.788255 3.864683 4.526414 19 H 4.645205 3.311457 2.776472 4.020269 4.877924 20 H 5.272342 4.205126 3.819721 4.766238 5.431702 21 C 3.852538 2.776142 3.133605 4.295696 4.522267 22 H 4.754491 3.805719 4.193350 5.282237 5.437626 23 H 3.991532 2.739628 3.264498 4.610246 4.849677 6 7 8 9 10 6 H 0.000000 7 H 2.644464 0.000000 8 O 2.826368 4.454520 0.000000 9 O 4.450338 2.825633 4.476926 0.000000 10 C 3.642564 2.453207 4.761204 3.267744 0.000000 11 C 2.459852 3.624511 3.250133 4.779330 2.710701 12 C 3.427174 3.911216 3.407409 4.239109 2.368051 13 C 3.930616 3.413103 4.225303 3.430091 1.363778 14 H 4.406570 2.562771 5.514005 2.985311 1.074292 15 H 2.563924 4.390482 2.973496 5.532408 3.775452 16 H 4.061588 4.778367 3.241447 4.647904 3.328949 17 H 4.793906 4.046670 4.633540 3.264149 2.117393 18 C 3.401443 2.706655 5.232701 4.528281 1.518207 19 H 3.412387 2.298847 5.640517 4.611233 2.151231 20 H 4.434746 3.686745 6.162769 5.303670 2.105129 21 C 2.704596 3.366480 4.508950 5.238205 2.560359 22 H 3.672476 4.403782 5.278086 6.187473 3.263233 23 H 2.273330 3.347475 4.585680 5.608686 3.309465 11 12 13 14 15 11 C 0.000000 12 C 1.381612 0.000000 13 C 2.387024 1.390209 0.000000 14 H 3.774733 3.333917 2.102394 0.000000 15 H 1.074690 2.125987 3.355354 4.831516 0.000000 16 H 2.134692 1.072056 2.131440 4.200598 2.451396 17 H 3.350383 2.135497 1.072381 2.420069 4.227000 18 C 2.552929 2.900012 2.500946 2.217106 3.525432 19 H 3.317108 3.820980 3.365123 2.496477 4.196063 20 H 3.238051 3.421568 2.933893 2.585025 4.179842 21 C 1.516226 2.515171 2.917869 3.531412 2.211138 22 H 2.102511 2.965081 3.462724 4.206205 2.567246 23 H 2.149775 3.374575 3.824716 4.184285 2.497056 16 17 18 19 20 16 H 0.000000 17 H 2.447151 0.000000 18 C 3.970240 3.459054 0.000000 19 H 4.888444 4.256121 1.081901 0.000000 20 H 4.437675 3.774268 1.084766 1.741395 0.000000 21 C 3.473617 3.989125 1.562306 2.195236 2.172328 22 H 3.805265 4.485300 2.171150 2.877747 2.265894 23 H 4.269728 4.890647 2.201330 2.344298 2.898854 21 22 23 21 C 0.000000 22 H 1.084658 0.000000 23 H 1.081588 1.740784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.449710 1.150447 -0.216403 2 6 0 0.349867 0.685734 -1.093110 3 6 0 0.351792 -0.681325 -1.089167 4 6 0 1.462620 -1.140471 -0.223967 5 8 0 1.992490 0.006316 0.366853 6 1 0 -0.061339 1.323113 -1.841216 7 1 0 -0.068441 -1.321316 -1.829471 8 8 0 1.853653 2.245385 0.021731 9 8 0 1.886902 -2.231343 -0.003907 10 6 0 -1.244722 -1.357161 0.323041 11 6 0 -1.258618 1.353458 0.307383 12 6 0 -0.825925 0.689103 1.438870 13 6 0 -0.821500 -0.701097 1.441233 14 1 0 -1.081446 -2.416739 0.254195 15 1 0 -1.107751 2.414642 0.229361 16 1 0 -0.303737 1.217561 2.211758 17 1 0 -0.292537 -1.229563 2.209948 18 6 0 -2.374934 -0.789451 -0.516767 19 1 0 -2.342757 -1.194051 -1.519650 20 1 0 -3.301023 -1.131175 -0.066986 21 6 0 -2.370175 0.772599 -0.544663 22 1 0 -3.303920 1.133910 -0.127461 23 1 0 -2.310107 1.149729 -1.556591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350559 0.8945219 0.6741018 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6987926507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004029 0.000720 -0.000141 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609936121 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0019 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 -0.000676702 0.000787303 -0.000218716 2 6 -0.000758763 0.001652497 0.002126108 3 6 -0.000950800 -0.002177548 0.000046243 4 6 -0.001216751 -0.000065243 -0.000680092 5 8 0.000015474 -0.000198493 -0.001532255 6 1 0.000793179 0.000147668 0.000465080 7 1 0.001511690 -0.000413940 -0.000182365 8 8 0.000861288 0.000897322 0.000345581 9 8 0.000490948 -0.001049557 0.000923107 10 6 -0.002912884 -0.006840769 -0.004287741 11 6 0.003534779 -0.002535169 0.008184509 12 6 -0.003980681 0.010570704 -0.006756604 13 6 0.001931864 -0.000132117 0.003363718 14 1 -0.000202090 -0.000085316 -0.001082328 15 1 0.000760740 -0.000531445 0.001010242 16 1 0.000509681 0.001185677 -0.001114623 17 1 0.000578635 0.000230168 -0.000446320 18 6 0.001146062 0.001285326 -0.001444724 19 1 -0.000484938 -0.000108535 0.000170989 20 1 -0.000086775 0.000169538 -0.000159661 21 6 0.000202567 -0.002078627 0.001772676 22 1 -0.000548948 -0.000253276 -0.000430379 23 1 -0.000517574 -0.000456170 -0.000072442 ------------------------------------------------------------------- Cartesian Forces: Max 0.010570704 RMS 0.002391262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010446834 RMS 0.001264081 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 20 22 23 33 36 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 --- -0.08358 -0.00165 0.00229 0.01037 0.01513 Eigenvalues --- 0.01621 0.01846 0.02108 0.02328 0.02733 Eigenvalues --- 0.03064 0.03138 0.03489 0.03893 0.04544 Eigenvalues --- 0.04875 0.05133 0.05299 0.06281 0.06778 Eigenvalues --- 0.07116 0.07262 0.07512 0.07902 0.08320 Eigenvalues --- 0.08930 0.09072 0.09861 0.11245 0.11663 Eigenvalues --- 0.12042 0.13285 0.13730 0.14602 0.15579 Eigenvalues --- 0.15942 0.20373 0.20732 0.24430 0.24917 Eigenvalues --- 0.25177 0.26011 0.27733 0.29361 0.30271 Eigenvalues --- 0.31595 0.35513 0.35530 0.35785 0.35803 Eigenvalues --- 0.35809 0.35821 0.36019 0.36044 0.36753 Eigenvalues --- 0.37107 0.37147 0.42294 0.45795 0.58435 Eigenvalues --- 0.65840 1.10362 1.147141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.54436 0.50493 0.26896 -0.17870 -0.15748 D64 D12 D2 D68 D69 1 -0.15579 0.13174 -0.13101 0.12552 0.12387 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00331 -0.00416 0.00132 -0.08358 2 R2 0.06856 0.02857 -0.00093 -0.00165 3 R3 -0.00033 0.00416 0.00041 0.00229 4 R4 0.01665 -0.17870 0.00038 0.01037 5 R5 0.00309 -0.00262 0.00022 0.01513 6 R6 -0.34139 0.54436 0.00015 0.01621 7 R7 0.00276 -0.00425 -0.00054 0.01846 8 R8 0.00316 -0.00250 0.00062 0.02108 9 R9 -0.33288 0.50493 0.00053 0.02328 10 R10 0.06805 0.02145 -0.00060 0.02733 11 R11 -0.00031 0.00433 -0.00014 0.03064 12 R12 0.02661 -0.09704 0.00129 0.03138 13 R13 0.00103 -0.00408 0.00082 0.03489 14 R14 0.00848 0.01115 0.00028 0.03893 15 R15 0.02343 -0.09567 -0.00041 0.04544 16 R16 0.00096 -0.00322 -0.00041 0.04875 17 R17 0.00948 0.01057 -0.00032 0.05133 18 R18 -0.25408 0.26896 -0.00106 0.05299 19 R19 -0.00020 0.00537 -0.00130 0.06281 20 R20 -0.00026 0.00652 0.00173 0.06778 21 R21 0.00040 0.00315 -0.00090 0.07116 22 R22 -0.00060 0.00276 -0.00020 0.07262 23 R23 -0.26018 -0.00402 0.00005 0.07512 24 R24 -0.00058 0.00367 -0.00075 0.07902 25 R25 0.00046 0.00201 -0.00034 0.08320 26 A1 -0.07122 -0.01405 0.00026 0.08930 27 A2 0.00737 0.00810 0.00074 0.09072 28 A3 0.06244 0.00542 -0.00074 0.09861 29 A4 0.03042 0.03130 0.00078 0.11245 30 A5 -0.13654 -0.00259 -0.00065 0.11663 31 A6 0.06898 -0.05579 -0.00133 0.12042 32 A7 0.05177 0.02143 0.00223 0.13285 33 A8 0.02196 -0.00057 -0.00146 0.13730 34 A9 0.02942 -0.07022 0.00129 0.14602 35 A10 0.03027 0.03155 0.00008 0.15579 36 A11 0.05330 0.02152 -0.00207 0.15942 37 A12 0.02922 0.01180 -0.00292 0.20373 38 A13 -0.13801 -0.00944 0.00078 0.20732 39 A14 0.06582 -0.05127 0.00043 0.24430 40 A15 0.02518 -0.07138 0.00292 0.24917 41 A16 -0.07142 -0.01240 0.00404 0.25177 42 A17 0.00791 0.00272 -0.00218 0.26011 43 A18 0.06278 0.00949 0.00310 0.27733 44 A19 0.04505 -0.03673 -0.00017 0.29361 45 A20 0.01077 -0.03527 0.00029 0.30271 46 A21 0.04793 -0.02995 -0.01233 0.31595 47 A22 0.03307 -0.07219 -0.00018 0.35513 48 A23 0.05288 0.00305 0.00018 0.35530 49 A24 -0.15790 0.02828 0.00022 0.35785 50 A25 0.06593 0.02637 -0.00004 0.35803 51 A26 0.01473 -0.05079 0.00041 0.35809 52 A27 0.03978 -0.01643 -0.00032 0.35821 53 A28 0.03813 -0.08167 -0.00030 0.36019 54 A29 0.05208 0.00321 -0.00014 0.36044 55 A30 -0.15741 0.03556 0.00348 0.36753 56 A31 0.06713 0.02145 -0.00058 0.37107 57 A32 0.05488 0.00257 -0.00101 0.37147 58 A33 -0.00959 0.01271 -0.00119 0.42294 59 A34 -0.04459 -0.01452 0.00138 0.45795 60 A35 0.05515 -0.00021 0.00011 0.58435 61 A36 -0.00982 0.01384 0.00146 0.65840 62 A37 -0.04461 -0.01297 0.00009 1.10362 63 A38 -0.00283 0.00606 0.00199 1.14714 64 A39 0.00215 -0.01342 0.000001000.00000 65 A40 0.05090 0.03440 0.000001000.00000 66 A41 0.00062 -0.00429 0.000001000.00000 67 A42 -0.04120 -0.01820 0.000001000.00000 68 A43 -0.01044 -0.00647 0.000001000.00000 69 A44 0.05222 0.03239 0.000001000.00000 70 A45 0.00109 -0.01313 0.000001000.00000 71 A46 -0.00222 0.00927 0.000001000.00000 72 A47 -0.00983 -0.00966 0.000001000.00000 73 A48 -0.04270 -0.01407 0.000001000.00000 74 A49 0.00087 -0.00703 0.000001000.00000 75 D1 -0.11746 0.00028 0.000001000.00000 76 D2 0.00204 -0.13101 0.000001000.00000 77 D3 -0.06245 -0.01512 0.000001000.00000 78 D4 -0.00739 0.04165 0.000001000.00000 79 D5 0.11211 -0.08965 0.000001000.00000 80 D6 0.04762 0.02624 0.000001000.00000 81 D7 0.19945 -0.00247 0.000001000.00000 82 D8 0.10068 -0.03937 0.000001000.00000 83 D9 0.00083 -0.00334 0.000001000.00000 84 D10 0.18146 -0.11933 0.000001000.00000 85 D11 0.09785 -0.04399 0.000001000.00000 86 D12 -0.17914 0.13174 0.000001000.00000 87 D13 0.00149 0.01575 0.000001000.00000 88 D14 -0.08212 0.09109 0.000001000.00000 89 D15 -0.09627 0.04744 0.000001000.00000 90 D16 0.08436 -0.06855 0.000001000.00000 91 D17 0.00075 0.00679 0.000001000.00000 92 D18 -0.13844 -0.00026 0.000001000.00000 93 D19 -0.06965 -0.01471 0.000001000.00000 94 D20 0.01234 -0.01151 0.000001000.00000 95 D21 -0.07710 0.01293 0.000001000.00000 96 D22 -0.00832 -0.00152 0.000001000.00000 97 D23 0.07368 0.00168 0.000001000.00000 98 D24 -0.00521 0.00863 0.000001000.00000 99 D25 0.06358 -0.00582 0.000001000.00000 100 D26 0.14557 -0.00262 0.000001000.00000 101 D27 0.11492 0.00535 0.000001000.00000 102 D28 0.00457 -0.02438 0.000001000.00000 103 D29 -0.00503 0.12103 0.000001000.00000 104 D30 -0.11538 0.09130 0.000001000.00000 105 D31 0.05276 0.00580 0.000001000.00000 106 D32 -0.05759 -0.02393 0.000001000.00000 107 D33 0.07825 -0.02124 0.000001000.00000 108 D34 0.00719 -0.00697 0.000001000.00000 109 D35 -0.07463 -0.01436 0.000001000.00000 110 D36 0.14054 -0.00405 0.000001000.00000 111 D37 0.06947 0.01022 0.000001000.00000 112 D38 -0.01235 0.00284 0.000001000.00000 113 D39 0.00494 -0.01935 0.000001000.00000 114 D40 -0.06612 -0.00508 0.000001000.00000 115 D41 -0.14794 -0.01246 0.000001000.00000 116 D42 -0.19834 0.00100 0.000001000.00000 117 D43 -0.09954 0.02759 0.000001000.00000 118 D44 -0.06691 0.00572 0.000001000.00000 119 D45 -0.06427 0.00443 0.000001000.00000 120 D46 0.01212 -0.05006 0.000001000.00000 121 D47 0.01476 -0.05135 0.000001000.00000 122 D48 -0.07242 0.10597 0.000001000.00000 123 D49 -0.06978 0.10468 0.000001000.00000 124 D50 0.03990 -0.01491 0.000001000.00000 125 D51 0.04038 -0.02442 0.000001000.00000 126 D52 0.05841 -0.02109 0.000001000.00000 127 D53 0.04127 -0.09504 0.000001000.00000 128 D54 0.04175 -0.10455 0.000001000.00000 129 D55 0.05977 -0.10122 0.000001000.00000 130 D56 -0.04307 0.05221 0.000001000.00000 131 D57 -0.04259 0.04269 0.000001000.00000 132 D58 -0.02457 0.04603 0.000001000.00000 133 D59 0.05944 -0.03804 0.000001000.00000 134 D60 0.05695 -0.03635 0.000001000.00000 135 D61 -0.01240 0.01196 0.000001000.00000 136 D62 -0.01489 0.01365 0.000001000.00000 137 D63 0.07578 -0.15748 0.000001000.00000 138 D64 0.07329 -0.15579 0.000001000.00000 139 D65 -0.05392 0.02254 0.000001000.00000 140 D66 -0.03555 0.02089 0.000001000.00000 141 D67 -0.03506 0.00994 0.000001000.00000 142 D68 -0.06553 0.12552 0.000001000.00000 143 D69 -0.04716 0.12387 0.000001000.00000 144 D70 -0.04667 0.11292 0.000001000.00000 145 D71 0.02114 -0.03436 0.000001000.00000 146 D72 0.03951 -0.03601 0.000001000.00000 147 D73 0.04001 -0.04695 0.000001000.00000 148 D74 0.00137 0.03218 0.000001000.00000 149 D75 0.00354 0.03722 0.000001000.00000 150 D76 -0.00074 0.02683 0.000001000.00000 151 D77 0.00143 0.03188 0.000001000.00000 152 D78 0.00152 -0.00699 0.000001000.00000 153 D79 -0.02487 -0.00405 0.000001000.00000 154 D80 0.00550 0.01894 0.000001000.00000 155 D81 -0.00133 -0.02674 0.000001000.00000 156 D82 -0.02772 -0.02380 0.000001000.00000 157 D83 0.00265 -0.00081 0.000001000.00000 158 D84 0.02845 -0.00688 0.000001000.00000 159 D85 0.00206 -0.00393 0.000001000.00000 160 D86 0.03243 0.01905 0.000001000.00000 RFO step: Lambda0=2.081234321D-05 Lambda=-2.36409391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05696071 RMS(Int)= 0.00219359 Iteration 2 RMS(Cart)= 0.00260222 RMS(Int)= 0.00050755 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00050754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79924 -0.00023 0.00000 -0.00531 -0.00543 2.79381 R2 2.63468 0.00044 0.00000 0.00633 0.00651 2.64119 R3 2.25089 0.00119 0.00000 0.00207 0.00207 2.25296 R4 2.58338 0.00292 0.00000 0.01780 0.01734 2.60072 R5 2.01325 -0.00052 0.00000 -0.00462 -0.00462 2.00863 R6 4.22321 0.00004 0.00000 0.00438 0.00466 4.22787 R7 2.79866 -0.00060 0.00000 0.00161 0.00157 2.80023 R8 2.01256 -0.00017 0.00000 0.00024 0.00024 2.01280 R9 4.22553 -0.00059 0.00000 -0.06164 -0.06203 4.16350 R10 2.63544 0.00045 0.00000 -0.00294 -0.00269 2.63275 R11 2.25064 0.00132 0.00000 0.00202 0.00202 2.25266 R12 2.57717 0.00577 0.00000 0.04301 0.04274 2.61991 R13 2.03012 0.00012 0.00000 0.00149 0.00149 2.03161 R14 2.86900 -0.00046 0.00000 -0.00903 -0.00887 2.86012 R15 2.61087 -0.01045 0.00000 -0.08128 -0.08112 2.52975 R16 2.03087 -0.00047 0.00000 -0.00213 -0.00213 2.02874 R17 2.86525 0.00223 0.00000 0.01255 0.01263 2.87788 R18 2.62711 0.00554 0.00000 0.04377 0.04365 2.67076 R19 2.02589 -0.00002 0.00000 -0.00062 -0.00062 2.02527 R20 2.02651 -0.00018 0.00000 -0.00118 -0.00118 2.02533 R21 2.04450 -0.00015 0.00000 0.00152 0.00152 2.04602 R22 2.04991 -0.00004 0.00000 -0.00111 -0.00111 2.04880 R23 2.95233 -0.00016 0.00000 -0.00553 -0.00523 2.94710 R24 2.04971 0.00025 0.00000 0.00035 0.00035 2.05005 R25 2.04390 -0.00015 0.00000 -0.00214 -0.00214 2.04176 A1 1.85376 -0.00124 0.00000 -0.01378 -0.01446 1.83930 A2 2.28964 0.00111 0.00000 0.01219 0.01199 2.30163 A3 2.13969 0.00014 0.00000 0.00222 0.00204 2.14173 A4 1.88701 0.00051 0.00000 0.00781 0.00785 1.89486 A5 2.11121 -0.00023 0.00000 -0.00465 -0.00464 2.10658 A6 1.64062 -0.00045 0.00000 -0.02128 -0.02065 1.61997 A7 2.21534 -0.00048 0.00000 0.00342 0.00321 2.21855 A8 1.87338 0.00072 0.00000 -0.00095 -0.00188 1.87150 A9 1.55429 0.00016 0.00000 0.00264 0.00295 1.55724 A10 1.88890 -0.00030 0.00000 -0.00621 -0.00612 1.88278 A11 2.21225 0.00061 0.00000 0.02252 0.02231 2.23456 A12 1.87870 -0.00044 0.00000 0.00406 0.00279 1.88149 A13 2.11268 -0.00033 0.00000 -0.01170 -0.01154 2.10113 A14 1.64373 0.00061 0.00000 0.01611 0.01670 1.66043 A15 1.54645 -0.00012 0.00000 -0.02989 -0.02924 1.51721 A16 1.85203 -0.00058 0.00000 -0.00460 -0.00509 1.84694 A17 2.29044 0.00087 0.00000 0.00244 0.00229 2.29272 A18 2.14069 -0.00029 0.00000 0.00244 0.00230 2.14300 A19 1.92800 0.00166 0.00000 0.01168 0.01180 1.93981 A20 1.72224 -0.00171 0.00000 -0.01739 -0.01676 1.70548 A21 1.72047 -0.00015 0.00000 -0.00943 -0.00888 1.71160 A22 1.64000 0.00115 0.00000 0.06224 0.06179 1.70179 A23 2.07129 0.00169 0.00000 0.02736 0.02698 2.09826 A24 2.09981 -0.00167 0.00000 -0.03818 -0.03847 2.06134 A25 2.03365 0.00027 0.00000 -0.00427 -0.00416 2.02950 A26 1.71544 0.00043 0.00000 0.03284 0.03354 1.74898 A27 1.71984 0.00019 0.00000 0.00619 0.00680 1.72664 A28 1.63186 -0.00058 0.00000 -0.04103 -0.04165 1.59021 A29 2.08323 -0.00140 0.00000 -0.02596 -0.02616 2.05708 A30 2.10087 0.00034 0.00000 0.01294 0.01247 2.11334 A31 2.02684 0.00106 0.00000 0.01380 0.01447 2.04131 A32 2.07515 0.00071 0.00000 -0.00230 -0.00293 2.07222 A33 2.10126 -0.00192 0.00000 -0.02003 -0.01968 2.08158 A34 2.08307 0.00113 0.00000 0.01908 0.01925 2.10232 A35 2.06995 -0.00042 0.00000 -0.00334 -0.00442 2.06552 A36 2.09873 0.00019 0.00000 0.00249 0.00290 2.10164 A37 2.08930 0.00019 0.00000 -0.00209 -0.00160 2.08771 A38 1.92919 0.00004 0.00000 0.01532 0.01567 1.94487 A39 1.86334 0.00059 0.00000 -0.02497 -0.02440 1.83894 A40 1.96220 -0.00066 0.00000 0.00065 -0.00195 1.96025 A41 1.86704 -0.00025 0.00000 0.00152 0.00145 1.86849 A42 1.93614 0.00061 0.00000 0.02247 0.02301 1.95914 A43 1.90178 -0.00033 0.00000 -0.01754 -0.01720 1.88458 A44 1.95544 0.00192 0.00000 0.00358 0.00135 1.95679 A45 1.86225 -0.00044 0.00000 0.01682 0.01730 1.87955 A46 1.92993 0.00007 0.00000 -0.00402 -0.00313 1.92680 A47 1.90029 -0.00032 0.00000 -0.00541 -0.00469 1.89560 A48 1.94497 -0.00142 0.00000 -0.00511 -0.00463 1.94033 A49 1.86662 0.00015 0.00000 -0.00536 -0.00573 1.86089 D1 -0.08663 -0.00017 0.00000 -0.04052 -0.04029 -0.12691 D2 -2.86163 0.00043 0.00000 -0.05808 -0.05782 -2.91944 D3 1.82809 0.00053 0.00000 -0.04797 -0.04858 1.77951 D4 3.06982 -0.00051 0.00000 -0.09012 -0.08998 2.97984 D5 0.29482 0.00008 0.00000 -0.10768 -0.10751 0.18731 D6 -1.29865 0.00019 0.00000 -0.09757 -0.09827 -1.39692 D7 0.15786 -0.00009 0.00000 0.03816 0.03800 0.19586 D8 -2.99701 0.00023 0.00000 0.08258 0.08211 -2.91490 D9 -0.01217 0.00048 0.00000 0.02888 0.02908 0.01691 D10 -2.76037 0.00064 0.00000 0.02038 0.02015 -2.74023 D11 1.74492 0.00088 0.00000 0.04615 0.04653 1.79145 D12 2.73476 -0.00007 0.00000 0.04570 0.04603 2.78080 D13 -0.01344 0.00009 0.00000 0.03720 0.03710 0.02366 D14 -1.79133 0.00033 0.00000 0.06296 0.06348 -1.72785 D15 -1.76297 0.00051 0.00000 0.05009 0.04997 -1.71301 D16 1.77201 0.00068 0.00000 0.04159 0.04103 1.81304 D17 -0.00588 0.00091 0.00000 0.06736 0.06742 0.06153 D18 -0.94722 0.00093 0.00000 -0.04989 -0.05017 -0.99739 D19 1.17383 -0.00037 0.00000 -0.06666 -0.06642 1.10741 D20 -3.06579 0.00062 0.00000 -0.05987 -0.05889 -3.12468 D21 0.97944 0.00144 0.00000 -0.04940 -0.04948 0.92996 D22 3.10049 0.00015 0.00000 -0.06617 -0.06573 3.03476 D23 -1.13914 0.00114 0.00000 -0.05937 -0.05820 -1.19733 D24 -3.05863 0.00116 0.00000 -0.04493 -0.04533 -3.10397 D25 -0.93758 -0.00014 0.00000 -0.06170 -0.06158 -0.99917 D26 1.10598 0.00086 0.00000 -0.05491 -0.05405 1.05193 D27 0.10656 -0.00063 0.00000 -0.00652 -0.00664 0.09991 D28 -3.04271 -0.00036 0.00000 0.03644 0.03612 -3.00658 D29 2.88151 -0.00052 0.00000 0.01051 0.01046 2.89197 D30 -0.26775 -0.00026 0.00000 0.05347 0.05323 -0.21453 D31 -1.81539 -0.00033 0.00000 -0.01571 -0.01468 -1.83006 D32 1.31853 -0.00007 0.00000 0.02725 0.02809 1.34662 D33 -0.98099 0.00127 0.00000 -0.04747 -0.04764 -1.02863 D34 -3.09152 -0.00001 0.00000 -0.06892 -0.06913 3.12253 D35 1.13939 -0.00050 0.00000 -0.07592 -0.07666 1.06273 D36 0.94985 0.00109 0.00000 -0.04738 -0.04740 0.90245 D37 -1.16069 -0.00018 0.00000 -0.06884 -0.06889 -1.22958 D38 3.07022 -0.00067 0.00000 -0.07583 -0.07642 2.99381 D39 3.06223 0.00076 0.00000 -0.06097 -0.06103 3.00120 D40 0.95170 -0.00052 0.00000 -0.08243 -0.08252 0.86918 D41 -1.10058 -0.00100 0.00000 -0.08942 -0.09004 -1.19062 D42 -0.16491 0.00030 0.00000 -0.02180 -0.02168 -0.18659 D43 2.98354 0.00006 0.00000 -0.06018 -0.05986 2.92367 D44 1.12625 0.00048 0.00000 0.03778 0.03720 1.16345 D45 -1.77538 0.00060 0.00000 0.05184 0.05158 -1.72380 D46 2.95530 -0.00022 0.00000 0.02440 0.02422 2.97952 D47 0.05368 -0.00010 0.00000 0.03846 0.03860 0.09227 D48 -0.61562 0.00060 0.00000 -0.01551 -0.01540 -0.63101 D49 2.76594 0.00073 0.00000 -0.00145 -0.00102 2.76492 D50 0.98320 0.00058 0.00000 0.12860 0.12923 1.11243 D51 3.00780 0.00064 0.00000 0.12427 0.12507 3.13288 D52 -1.19082 0.00024 0.00000 0.08705 0.08793 -1.10289 D53 2.77139 -0.00106 0.00000 0.13874 0.13766 2.90905 D54 -1.48719 -0.00099 0.00000 0.13440 0.13350 -1.35369 D55 0.59737 -0.00140 0.00000 0.09718 0.09636 0.69372 D56 -0.79063 0.00010 0.00000 0.10741 0.10745 -0.68318 D57 1.23398 0.00016 0.00000 0.10307 0.10328 1.33726 D58 -2.96465 -0.00024 0.00000 0.06586 0.06614 -2.89851 D59 -1.12997 0.00009 0.00000 0.04950 0.04965 -1.08032 D60 1.77796 -0.00012 0.00000 0.03630 0.03667 1.81464 D61 -2.95770 0.00001 0.00000 0.02954 0.02945 -2.92825 D62 -0.04977 -0.00020 0.00000 0.01635 0.01648 -0.03329 D63 0.59831 -0.00024 0.00000 0.02429 0.02415 0.62247 D64 -2.77694 -0.00045 0.00000 0.01109 0.01118 -2.76576 D65 1.23113 -0.00058 0.00000 0.07201 0.07174 1.30288 D66 -2.97388 -0.00016 0.00000 0.07805 0.07782 -2.89606 D67 -0.95001 -0.00020 0.00000 0.07909 0.07916 -0.87086 D68 -0.54429 -0.00080 0.00000 0.05617 0.05588 -0.48841 D69 1.53388 -0.00038 0.00000 0.06220 0.06196 1.59583 D70 -2.72544 -0.00042 0.00000 0.06325 0.06330 -2.66215 D71 2.99890 -0.00049 0.00000 0.06017 0.05988 3.05877 D72 -1.20612 -0.00007 0.00000 0.06621 0.06595 -1.14016 D73 0.81775 -0.00011 0.00000 0.06725 0.06729 0.88504 D74 0.00083 -0.00025 0.00000 -0.04354 -0.04320 -0.04238 D75 2.90378 -0.00037 0.00000 -0.05687 -0.05683 2.84696 D76 -2.90958 0.00038 0.00000 -0.02520 -0.02474 -2.93432 D77 -0.00663 0.00026 0.00000 -0.03853 -0.03836 -0.04499 D78 -0.02811 -0.00028 0.00000 -0.12304 -0.12331 -0.15143 D79 -2.08373 -0.00068 0.00000 -0.14250 -0.14251 -2.22624 D80 2.14471 0.00018 0.00000 -0.12952 -0.12992 2.01479 D81 -2.19831 -0.00031 0.00000 -0.16075 -0.16077 -2.35908 D82 2.02926 -0.00071 0.00000 -0.18021 -0.17996 1.84929 D83 -0.02549 0.00015 0.00000 -0.16723 -0.16738 -0.19287 D84 2.03390 -0.00016 0.00000 -0.16510 -0.16530 1.86860 D85 -0.02172 -0.00057 0.00000 -0.18455 -0.18449 -0.20621 D86 -2.07647 0.00030 0.00000 -0.17157 -0.17191 -2.24837 Item Value Threshold Converged? Maximum Force 0.010447 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.299972 0.001800 NO RMS Displacement 0.056596 0.001200 NO Predicted change in Energy=-1.756475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320394 1.192664 0.045692 2 6 0 0.269245 0.696979 -0.868150 3 6 0 0.285742 -0.679039 -0.849713 4 6 0 1.338824 -1.108599 0.100172 5 8 0 1.808168 0.058000 0.699959 6 1 0 -0.127267 1.323487 -1.629770 7 1 0 -0.073513 -1.349656 -1.595174 8 8 0 1.759756 2.284598 0.235467 9 8 0 1.787227 -2.185657 0.344869 10 6 0 -1.396573 -1.356126 0.401524 11 6 0 -1.379583 1.358208 0.491860 12 6 0 -1.048172 0.694944 1.606459 13 6 0 -1.024713 -0.717812 1.574709 14 1 0 -1.249458 -2.415421 0.291763 15 1 0 -1.202195 2.416709 0.466407 16 1 0 -0.593058 1.227689 2.417416 17 1 0 -0.512088 -1.256512 2.346517 18 6 0 -2.511876 -0.745787 -0.419638 19 1 0 -2.560032 -1.183484 -1.408756 20 1 0 -3.427753 -1.017190 0.093151 21 6 0 -2.429345 0.810872 -0.466091 22 1 0 -3.390334 1.217517 -0.169408 23 1 0 -2.242026 1.161927 -1.470606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478419 0.000000 3 C 2.318518 1.376240 0.000000 4 C 2.301982 2.311224 1.481819 0.000000 5 O 1.397660 2.288131 2.294012 1.393190 0.000000 6 H 2.218108 1.062920 2.188418 3.325231 3.282529 7 H 3.331487 2.198809 1.065130 2.219685 3.284791 8 O 1.192214 2.441337 3.483314 3.421882 2.275047 9 O 3.423521 3.476388 2.439545 1.192055 2.271678 10 C 3.742306 2.932961 2.203231 2.763056 3.515563 11 C 2.741595 2.237294 2.953557 3.691651 3.449000 12 C 2.879900 2.803441 3.114472 3.349539 3.063677 13 C 3.389298 3.105402 2.756197 2.813055 3.064684 14 H 4.436549 3.652245 2.583570 2.905804 3.953924 15 H 2.835268 2.627480 3.678285 4.361044 3.831494 16 H 3.047556 3.438046 3.883559 3.815760 3.175487 17 H 3.827565 3.841965 3.344533 2.914416 3.134116 18 C 4.319770 3.165023 2.831269 3.902528 4.534572 19 H 4.776944 3.439942 2.943709 4.181333 5.006908 20 H 5.237424 4.186917 3.846217 4.767459 5.379509 21 C 3.803712 2.730752 3.120688 4.266628 4.459036 22 H 4.715702 3.761877 4.192049 5.277161 5.396731 23 H 3.871813 2.624045 3.188145 4.521627 4.725894 6 7 8 9 10 6 H 0.000000 7 H 2.673907 0.000000 8 O 2.822002 4.463174 0.000000 9 O 4.458539 2.815141 4.471678 0.000000 10 C 3.594109 2.395273 4.821292 3.290580 0.000000 11 C 2.463902 3.659788 3.283197 4.754920 2.715890 12 C 3.422909 3.921836 3.505863 4.234260 2.404192 13 C 3.903972 3.369298 4.308283 3.402070 1.386394 14 H 4.350981 2.465610 5.581104 3.045828 1.075080 15 H 2.597029 4.439543 2.973876 5.489371 3.778396 16 H 4.075028 4.797239 3.378415 4.648885 3.374249 17 H 4.755559 3.967109 4.707151 3.186967 2.138980 18 C 3.381224 2.773473 5.278185 4.597824 1.513513 19 H 3.500300 2.499027 5.778549 4.793559 2.158831 20 H 4.397777 3.769867 6.150798 5.350205 2.082226 21 C 2.629921 3.390081 4.495844 5.236059 2.552499 22 H 3.576520 4.429953 5.275037 6.217171 3.305251 23 H 2.126885 3.320543 4.492809 5.544109 3.249654 11 12 13 14 15 11 C 0.000000 12 C 1.338687 0.000000 13 C 2.368196 1.413307 0.000000 14 H 3.781170 3.382796 2.139706 0.000000 15 H 1.073564 2.070729 3.329423 4.835516 0.000000 16 H 2.084088 1.071726 2.163666 4.268666 2.364584 17 H 3.321002 2.154820 1.071759 2.471599 4.183732 18 C 2.557285 2.884996 2.487942 2.210762 3.535777 19 H 3.386148 3.860794 3.387494 2.475285 4.280344 20 H 3.161722 3.299077 2.838881 2.596048 4.109026 21 C 1.522907 2.493299 2.911139 3.517875 2.225794 22 H 2.121365 2.985383 3.519035 4.241966 2.574931 23 H 2.152581 3.333420 3.780108 4.109569 2.531352 16 17 18 19 20 16 H 0.000000 17 H 2.486530 0.000000 18 C 3.952890 3.451319 0.000000 19 H 4.931767 4.278023 1.082706 0.000000 20 H 4.298510 3.692700 1.084179 1.742503 0.000000 21 C 3.443878 3.982551 1.559537 2.209786 2.156706 22 H 3.810055 4.553570 2.165379 2.826693 2.250390 23 H 4.223758 4.838590 2.194704 2.367680 2.932548 21 22 23 21 C 0.000000 22 H 1.084842 0.000000 23 H 1.080453 1.736323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.462300 1.143252 -0.206005 2 6 0 0.356853 0.689759 -1.076669 3 6 0 0.345548 -0.686373 -1.089670 4 6 0 1.435423 -1.158571 -0.203675 5 8 0 1.958270 -0.015707 0.397550 6 1 0 -0.063929 1.341494 -1.803293 7 1 0 -0.064280 -1.332271 -1.830858 8 8 0 1.933240 2.221606 -0.014324 9 8 0 1.872893 -2.249657 -0.005814 10 6 0 -1.286147 -1.359054 0.229155 11 6 0 -1.208078 1.351585 0.378824 12 6 0 -0.835496 0.656192 1.460348 13 6 0 -0.843114 -0.755632 1.396071 14 1 0 -1.166802 -2.418207 0.088627 15 1 0 -1.010142 2.406689 0.368020 16 1 0 -0.329564 1.160870 2.259054 17 1 0 -0.304049 -1.322125 2.128986 18 6 0 -2.427974 -0.707925 -0.521165 19 1 0 -2.534428 -1.121483 -1.516097 20 1 0 -3.322650 -0.973061 0.030834 21 6 0 -2.315412 0.847463 -0.537100 22 1 0 -3.251751 1.265973 -0.183545 23 1 0 -2.171052 1.218006 -1.541708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373121 0.8938328 0.6719547 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8589722949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.008232 0.001077 0.010368 Ang= -1.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606428111 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0019 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 0.002904367 -0.005466835 -0.005504714 2 6 0.001466839 -0.004516970 0.001026981 3 6 -0.004763301 0.006442569 0.002603529 4 6 0.004266397 0.002637928 -0.004596436 5 8 0.002929192 0.000022463 0.003257956 6 1 0.001451706 0.000073135 -0.001429822 7 1 0.001444356 0.001842422 -0.002693308 8 8 -0.003077430 -0.001079186 0.002638523 9 8 -0.002797226 0.000752763 0.002287802 10 6 0.003167870 0.006211913 0.016597760 11 6 -0.014157164 0.017569390 -0.026542012 12 6 0.009487051 -0.029856684 0.023078594 13 6 -0.002859322 0.003121754 -0.008918532 14 1 0.001505273 0.000983313 0.002514144 15 1 -0.001662670 0.001238282 -0.003536015 16 1 0.002255432 -0.003411584 0.001537115 17 1 -0.000462463 -0.000212992 0.000302490 18 6 -0.000507820 0.001623820 0.001040407 19 1 0.001404814 0.002146322 -0.000286240 20 1 -0.001441011 -0.001029071 -0.001618122 21 6 0.000179019 0.000581404 -0.002339812 22 1 0.000577820 0.000129759 0.000984124 23 1 -0.001311730 0.000196083 -0.000404412 ------------------------------------------------------------------- Cartesian Forces: Max 0.029856684 RMS 0.007119358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033135266 RMS 0.003500674 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 28 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 --- -0.08133 -0.00038 0.00360 0.00945 0.01535 Eigenvalues --- 0.01564 0.01868 0.02121 0.02316 0.02716 Eigenvalues --- 0.02985 0.03118 0.03492 0.03765 0.04558 Eigenvalues --- 0.04899 0.05111 0.05362 0.06272 0.06719 Eigenvalues --- 0.07068 0.07261 0.07524 0.07909 0.08378 Eigenvalues --- 0.08897 0.09042 0.09910 0.11226 0.11658 Eigenvalues --- 0.12016 0.13200 0.13699 0.14592 0.15555 Eigenvalues --- 0.15943 0.20407 0.20753 0.24398 0.24936 Eigenvalues --- 0.25255 0.26079 0.27764 0.29353 0.30238 Eigenvalues --- 0.34017 0.35514 0.35533 0.35785 0.35803 Eigenvalues --- 0.35810 0.35822 0.36018 0.36045 0.37035 Eigenvalues --- 0.37113 0.37280 0.42301 0.45793 0.58454 Eigenvalues --- 0.65834 1.10362 1.147151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.54529 0.50082 0.27200 -0.17347 -0.15176 D64 D2 D12 D29 D10 1 -0.14839 -0.13749 0.13388 0.12727 -0.12343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00278 -0.00396 -0.00189 -0.08133 2 R2 0.06783 0.02888 0.00103 -0.00038 3 R3 -0.00054 0.00413 -0.00110 0.00360 4 R4 0.01516 -0.17347 0.00063 0.00945 5 R5 0.00358 -0.00272 -0.00115 0.01535 6 R6 -0.34084 0.54529 -0.00003 0.01564 7 R7 0.00332 -0.00446 0.00016 0.01868 8 R8 0.00316 -0.00277 0.00175 0.02121 9 R9 -0.32928 0.50082 0.00081 0.02316 10 R10 0.06970 0.02069 -0.00034 0.02716 11 R11 -0.00051 0.00420 0.00047 0.02985 12 R12 0.02122 -0.08989 0.00013 0.03118 13 R13 0.00089 -0.00340 -0.00058 0.03492 14 R14 0.00951 0.01012 0.00021 0.03765 15 R15 0.03227 -0.10780 0.00003 0.04558 16 R16 0.00118 -0.00327 0.00035 0.04899 17 R17 0.00808 0.01284 0.00050 0.05111 18 R18 -0.25949 0.27200 -0.00023 0.05362 19 R19 -0.00014 0.00507 -0.00126 0.06272 20 R20 -0.00015 0.00655 -0.00339 0.06719 21 R21 0.00025 0.00329 0.00099 0.07068 22 R22 -0.00049 0.00235 0.00196 0.07261 23 R23 -0.25951 -0.00644 0.00083 0.07524 24 R24 -0.00062 0.00388 -0.00098 0.07909 25 R25 0.00068 0.00136 0.00006 0.08378 26 A1 -0.07093 -0.01411 0.00095 0.08897 27 A2 0.00967 0.01007 -0.00007 0.09042 28 A3 0.06458 0.00535 0.00115 0.09910 29 A4 0.02994 0.03002 0.00039 0.11226 30 A5 -0.13440 -0.00398 0.00018 0.11658 31 A6 0.06985 -0.05823 0.00060 0.12016 32 A7 0.05190 0.02175 0.00076 0.13200 33 A8 0.02319 0.00007 0.00256 0.13699 34 A9 0.02874 -0.06889 -0.00270 0.14592 35 A10 0.02877 0.03129 0.00008 0.15555 36 A11 0.05283 0.02122 0.00286 0.15943 37 A12 0.02728 0.01111 0.00680 0.20407 38 A13 -0.13443 -0.00918 -0.00178 0.20753 39 A14 0.06595 -0.05200 0.00157 0.24398 40 A15 0.02784 -0.07323 -0.00372 0.24936 41 A16 -0.07040 -0.01308 -0.00825 0.25255 42 A17 0.00995 0.00391 0.00612 0.26079 43 A18 0.06389 0.00981 -0.00170 0.27764 44 A19 0.03994 -0.03633 0.00004 0.29353 45 A20 0.01695 -0.03676 -0.00136 0.30238 46 A21 0.04791 -0.02695 0.03194 0.34017 47 A22 0.02525 -0.07665 -0.00071 0.35514 48 A23 0.04913 0.00518 -0.00182 0.35533 49 A24 -0.15353 0.02987 -0.00007 0.35785 50 A25 0.06305 0.02864 0.00053 0.35803 51 A26 0.00967 -0.05030 -0.00108 0.35810 52 A27 0.03909 -0.01637 0.00024 0.35822 53 A28 0.04516 -0.07615 0.00054 0.36018 54 A29 0.05405 0.00377 -0.00097 0.36045 55 A30 -0.16016 0.03225 -0.01351 0.37035 56 A31 0.06733 0.02188 0.00245 0.37113 57 A32 0.05558 0.00306 0.02058 0.37280 58 A33 -0.00727 0.01083 -0.00636 0.42301 59 A34 -0.04698 -0.01272 0.00256 0.45793 60 A35 0.05410 0.00274 0.00113 0.58454 61 A36 -0.00999 0.01238 -0.00546 0.65834 62 A37 -0.04312 -0.01471 0.00033 1.10362 63 A38 -0.00547 0.00540 -0.00319 1.14715 64 A39 0.00659 -0.01187 0.000001000.00000 65 A40 0.05075 0.03567 0.000001000.00000 66 A41 0.00019 -0.00529 0.000001000.00000 67 A42 -0.04417 -0.01717 0.000001000.00000 68 A43 -0.00706 -0.00908 0.000001000.00000 69 A44 0.05072 0.03571 0.000001000.00000 70 A45 -0.00112 -0.01586 0.000001000.00000 71 A46 -0.00055 0.01071 0.000001000.00000 72 A47 -0.00956 -0.01169 0.000001000.00000 73 A48 -0.04196 -0.01487 0.000001000.00000 74 A49 0.00108 -0.00674 0.000001000.00000 75 D1 -0.11067 -0.00587 0.000001000.00000 76 D2 0.01252 -0.13749 0.000001000.00000 77 D3 -0.05478 -0.02243 0.000001000.00000 78 D4 0.00204 0.03832 0.000001000.00000 79 D5 0.12523 -0.09329 0.000001000.00000 80 D6 0.05794 0.02176 0.000001000.00000 81 D7 0.19424 0.00538 0.000001000.00000 82 D8 0.09552 -0.03390 0.000001000.00000 83 D9 -0.00122 -0.00213 0.000001000.00000 84 D10 0.18072 -0.12343 0.000001000.00000 85 D11 0.09495 -0.04375 0.000001000.00000 86 D12 -0.18274 0.13388 0.000001000.00000 87 D13 -0.00081 0.01257 0.000001000.00000 88 D14 -0.08658 0.09225 0.000001000.00000 89 D15 -0.09932 0.05186 0.000001000.00000 90 D16 0.08261 -0.06945 0.000001000.00000 91 D17 -0.00315 0.01023 0.000001000.00000 92 D18 -0.13302 -0.00322 0.000001000.00000 93 D19 -0.06132 -0.01872 0.000001000.00000 94 D20 0.01971 -0.01242 0.000001000.00000 95 D21 -0.07299 0.00829 0.000001000.00000 96 D22 -0.00128 -0.00722 0.000001000.00000 97 D23 0.07975 -0.00091 0.000001000.00000 98 D24 -0.00080 0.00494 0.000001000.00000 99 D25 0.07090 -0.01056 0.000001000.00000 100 D26 0.15193 -0.00426 0.000001000.00000 101 D27 0.11461 0.00997 0.000001000.00000 102 D28 -0.00043 -0.01151 0.000001000.00000 103 D29 -0.00550 0.12727 0.000001000.00000 104 D30 -0.12054 0.10579 0.000001000.00000 105 D31 0.05415 0.01093 0.000001000.00000 106 D32 -0.06089 -0.01055 0.000001000.00000 107 D33 0.08282 -0.02449 0.000001000.00000 108 D34 0.01550 -0.01388 0.000001000.00000 109 D35 -0.06633 -0.01978 0.000001000.00000 110 D36 0.14446 -0.00813 0.000001000.00000 111 D37 0.07714 0.00249 0.000001000.00000 112 D38 -0.00469 -0.00342 0.000001000.00000 113 D39 0.01088 -0.02217 0.000001000.00000 114 D40 -0.05645 -0.01156 0.000001000.00000 115 D41 -0.13828 -0.01746 0.000001000.00000 116 D42 -0.19631 -0.00744 0.000001000.00000 117 D43 -0.09464 0.01165 0.000001000.00000 118 D44 -0.07127 0.00554 0.000001000.00000 119 D45 -0.06947 0.00586 0.000001000.00000 120 D46 0.01061 -0.04842 0.000001000.00000 121 D47 0.01242 -0.04810 0.000001000.00000 122 D48 -0.07046 0.10819 0.000001000.00000 123 D49 -0.06865 0.10851 0.000001000.00000 124 D50 0.02987 -0.02340 0.000001000.00000 125 D51 0.03114 -0.03373 0.000001000.00000 126 D52 0.05309 -0.03320 0.000001000.00000 127 D53 0.02459 -0.10276 0.000001000.00000 128 D54 0.02585 -0.11309 0.000001000.00000 129 D55 0.04781 -0.11256 0.000001000.00000 130 D56 -0.05405 0.04142 0.000001000.00000 131 D57 -0.05279 0.03109 0.000001000.00000 132 D58 -0.03083 0.03162 0.000001000.00000 133 D59 0.05572 -0.03728 0.000001000.00000 134 D60 0.05498 -0.03391 0.000001000.00000 135 D61 -0.01449 0.01099 0.000001000.00000 136 D62 -0.01522 0.01436 0.000001000.00000 137 D63 0.07395 -0.15176 0.000001000.00000 138 D64 0.07322 -0.14839 0.000001000.00000 139 D65 -0.05939 0.00917 0.000001000.00000 140 D66 -0.04171 0.00576 0.000001000.00000 141 D67 -0.04136 -0.00558 0.000001000.00000 142 D68 -0.07406 0.11079 0.000001000.00000 143 D69 -0.05637 0.10739 0.000001000.00000 144 D70 -0.05602 0.09604 0.000001000.00000 145 D71 0.01597 -0.04646 0.000001000.00000 146 D72 0.03366 -0.04987 0.000001000.00000 147 D73 0.03401 -0.06121 0.000001000.00000 148 D74 0.00872 0.03018 0.000001000.00000 149 D75 0.01174 0.03389 0.000001000.00000 150 D76 0.00346 0.02332 0.000001000.00000 151 D77 0.00648 0.02703 0.000001000.00000 152 D78 0.01202 0.00692 0.000001000.00000 153 D79 -0.01125 0.01244 0.000001000.00000 154 D80 0.01738 0.03629 0.000001000.00000 155 D81 0.01409 -0.01540 0.000001000.00000 156 D82 -0.00918 -0.00988 0.000001000.00000 157 D83 0.01945 0.01397 0.000001000.00000 158 D84 0.04405 0.00684 0.000001000.00000 159 D85 0.02078 0.01235 0.000001000.00000 160 D86 0.04941 0.03621 0.000001000.00000 RFO step: Lambda0=4.401747829D-05 Lambda=-6.43863963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07467144 RMS(Int)= 0.00522389 Iteration 2 RMS(Cart)= 0.00506139 RMS(Int)= 0.00094590 Iteration 3 RMS(Cart)= 0.00003524 RMS(Int)= 0.00094523 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79381 -0.00046 0.00000 0.00796 0.00784 2.80165 R2 2.64119 -0.00065 0.00000 -0.01135 -0.01112 2.63007 R3 2.25296 -0.00170 0.00000 -0.00076 -0.00076 2.25219 R4 2.60072 -0.00728 0.00000 -0.00651 -0.00691 2.59381 R5 2.00863 0.00053 0.00000 0.00422 0.00422 2.01285 R6 4.22787 0.00172 0.00000 -0.03580 -0.03552 4.19235 R7 2.80023 0.00086 0.00000 -0.00337 -0.00343 2.79680 R8 2.01280 0.00024 0.00000 -0.00068 -0.00068 2.01212 R9 4.16350 0.00306 0.00000 0.06565 0.06531 4.22882 R10 2.63275 -0.00159 0.00000 0.00268 0.00295 2.63569 R11 2.25266 -0.00126 0.00000 -0.00072 -0.00072 2.25194 R12 2.61991 -0.01268 0.00000 -0.02038 -0.02053 2.59938 R13 2.03161 -0.00102 0.00000 -0.00124 -0.00124 2.03037 R14 2.86012 0.00513 0.00000 0.00436 0.00437 2.86450 R15 2.52975 0.03314 0.00000 0.03419 0.03401 2.56376 R16 2.02874 0.00103 0.00000 0.00047 0.00047 2.02922 R17 2.87788 -0.00325 0.00000 -0.00781 -0.00749 2.87039 R18 2.67076 -0.01318 0.00000 -0.02373 -0.02406 2.64670 R19 2.02527 0.00043 0.00000 0.00055 0.00055 2.02582 R20 2.02533 0.00010 0.00000 0.00035 0.00035 2.02568 R21 2.04602 -0.00067 0.00000 -0.00213 -0.00213 2.04389 R22 2.04880 0.00071 0.00000 0.00097 0.00097 2.04977 R23 2.94710 -0.00108 0.00000 0.00445 0.00488 2.95198 R24 2.05005 -0.00019 0.00000 0.00019 0.00019 2.05024 R25 2.04176 0.00021 0.00000 0.00228 0.00228 2.04404 A1 1.83930 0.00357 0.00000 0.01479 0.01359 1.85290 A2 2.30163 -0.00146 0.00000 -0.01063 -0.01040 2.29123 A3 2.14173 -0.00205 0.00000 -0.00291 -0.00269 2.13904 A4 1.89486 -0.00164 0.00000 -0.00791 -0.00837 1.88650 A5 2.10658 0.00062 0.00000 -0.00586 -0.00614 2.10044 A6 1.61997 0.00234 0.00000 0.03685 0.03824 1.65820 A7 2.21855 0.00099 0.00000 -0.00432 -0.00484 2.21371 A8 1.87150 -0.00122 0.00000 0.01385 0.01189 1.88339 A9 1.55724 -0.00067 0.00000 -0.00007 0.00062 1.55786 A10 1.88278 0.00101 0.00000 0.00602 0.00625 1.88903 A11 2.23456 -0.00192 0.00000 -0.01985 -0.02045 2.21412 A12 1.88149 0.00208 0.00000 -0.00550 -0.00756 1.87394 A13 2.10113 0.00035 0.00000 0.00470 0.00488 2.10601 A14 1.66043 -0.00254 0.00000 -0.01871 -0.01786 1.64257 A15 1.51721 0.00158 0.00000 0.04323 0.04436 1.56157 A16 1.84694 0.00162 0.00000 0.00614 0.00496 1.85189 A17 2.29272 -0.00067 0.00000 0.00236 0.00250 2.29522 A18 2.14300 -0.00090 0.00000 -0.00712 -0.00698 2.13602 A19 1.93981 -0.00470 0.00000 -0.00229 -0.00308 1.93673 A20 1.70548 0.00219 0.00000 0.00267 0.00368 1.70916 A21 1.71160 0.00030 0.00000 0.00715 0.00808 1.71967 A22 1.70179 -0.00268 0.00000 -0.07441 -0.07531 1.62648 A23 2.09826 -0.00367 0.00000 -0.01455 -0.01537 2.08289 A24 2.06134 0.00339 0.00000 0.03544 0.03374 2.09507 A25 2.02950 0.00034 0.00000 0.00792 0.00824 2.03774 A26 1.74898 -0.00455 0.00000 -0.04189 -0.04086 1.70813 A27 1.72664 -0.00029 0.00000 -0.00980 -0.00901 1.71763 A28 1.59021 0.00345 0.00000 0.05839 0.05678 1.64699 A29 2.05708 0.00394 0.00000 0.01726 0.01679 2.07386 A30 2.11334 -0.00216 0.00000 -0.01606 -0.01661 2.09673 A31 2.04131 -0.00130 0.00000 -0.00400 -0.00292 2.03839 A32 2.07222 -0.00157 0.00000 0.00247 0.00133 2.07354 A33 2.08158 0.00471 0.00000 0.00737 0.00805 2.08963 A34 2.10232 -0.00319 0.00000 -0.01002 -0.00953 2.09279 A35 2.06552 0.00187 0.00000 0.01455 0.01330 2.07883 A36 2.10164 -0.00105 0.00000 -0.00793 -0.00764 2.09399 A37 2.08771 -0.00075 0.00000 -0.00018 0.00035 2.08806 A38 1.94487 0.00063 0.00000 -0.01874 -0.01736 1.92751 A39 1.83894 -0.00154 0.00000 0.03119 0.03226 1.87121 A40 1.96025 0.00321 0.00000 0.00298 -0.00211 1.95813 A41 1.86849 0.00042 0.00000 -0.00432 -0.00473 1.86376 A42 1.95914 -0.00338 0.00000 -0.02158 -0.02090 1.93824 A43 1.88458 0.00065 0.00000 0.01503 0.01651 1.90109 A44 1.95679 -0.00413 0.00000 0.01634 0.01195 1.96874 A45 1.87955 0.00184 0.00000 -0.01873 -0.01745 1.86210 A46 1.92680 0.00065 0.00000 0.00237 0.00377 1.93057 A47 1.89560 0.00065 0.00000 0.00217 0.00383 1.89944 A48 1.94033 0.00190 0.00000 -0.00680 -0.00585 1.93448 A49 1.86089 -0.00073 0.00000 0.00356 0.00288 1.86377 D1 -0.12691 -0.00012 0.00000 0.06030 0.06078 -0.06614 D2 -2.91944 -0.00019 0.00000 0.10899 0.10916 -2.81029 D3 1.77951 -0.00083 0.00000 0.08750 0.08633 1.86584 D4 2.97984 0.00198 0.00000 0.10225 0.10270 3.08253 D5 0.18731 0.00191 0.00000 0.15094 0.15108 0.33838 D6 -1.39692 0.00127 0.00000 0.12945 0.12825 -1.26868 D7 0.19586 0.00037 0.00000 -0.08038 -0.08083 0.11503 D8 -2.91490 -0.00149 0.00000 -0.11726 -0.11798 -3.03288 D9 0.01691 -0.00068 0.00000 -0.02088 -0.02070 -0.00379 D10 -2.74023 0.00071 0.00000 0.00282 0.00231 -2.73792 D11 1.79145 -0.00230 0.00000 -0.04168 -0.04128 1.75018 D12 2.78080 -0.00075 0.00000 -0.07404 -0.07353 2.70727 D13 0.02366 0.00063 0.00000 -0.05034 -0.05052 -0.02686 D14 -1.72785 -0.00238 0.00000 -0.09484 -0.09410 -1.82195 D15 -1.71301 -0.00221 0.00000 -0.06454 -0.06505 -1.77806 D16 1.81304 -0.00082 0.00000 -0.04084 -0.04204 1.77100 D17 0.06153 -0.00383 0.00000 -0.08534 -0.08563 -0.02409 D18 -0.99739 -0.00115 0.00000 0.07313 0.07264 -0.92475 D19 1.10741 0.00161 0.00000 0.07630 0.07665 1.18406 D20 -3.12468 0.00090 0.00000 0.08215 0.08367 -3.04102 D21 0.92996 -0.00228 0.00000 0.07994 0.07993 1.00988 D22 3.03476 0.00048 0.00000 0.08310 0.08394 3.11869 D23 -1.19733 -0.00023 0.00000 0.08896 0.09096 -1.10638 D24 -3.10397 -0.00177 0.00000 0.07850 0.07780 -3.02617 D25 -0.99917 0.00099 0.00000 0.08167 0.08181 -0.91736 D26 1.05193 0.00028 0.00000 0.08752 0.08883 1.14075 D27 0.09991 0.00114 0.00000 -0.02748 -0.02772 0.07219 D28 -3.00658 -0.00055 0.00000 -0.07317 -0.07372 -3.08031 D29 2.89197 -0.00073 0.00000 -0.05549 -0.05571 2.83626 D30 -0.21453 -0.00242 0.00000 -0.10118 -0.10171 -0.31623 D31 -1.83006 -0.00035 0.00000 -0.01581 -0.01418 -1.84424 D32 1.34662 -0.00204 0.00000 -0.06149 -0.06018 1.28645 D33 -1.02863 -0.00296 0.00000 0.07928 0.07854 -0.95009 D34 3.12253 0.00023 0.00000 0.09196 0.09157 -3.06909 D35 1.06273 0.00043 0.00000 0.09933 0.09777 1.16050 D36 0.90245 -0.00238 0.00000 0.07748 0.07708 0.97953 D37 -1.22958 0.00081 0.00000 0.09017 0.09011 -1.13947 D38 2.99381 0.00101 0.00000 0.09753 0.09631 3.09012 D39 3.00120 -0.00189 0.00000 0.08552 0.08512 3.08632 D40 0.86918 0.00130 0.00000 0.09821 0.09815 0.96733 D41 -1.19062 0.00149 0.00000 0.10557 0.10436 -1.08627 D42 -0.18659 -0.00053 0.00000 0.06906 0.06933 -0.11726 D43 2.92367 0.00098 0.00000 0.11005 0.11033 3.03400 D44 1.16345 -0.00047 0.00000 -0.04441 -0.04538 1.11807 D45 -1.72380 -0.00064 0.00000 -0.07283 -0.07362 -1.79742 D46 2.97952 0.00023 0.00000 -0.03835 -0.03791 2.94162 D47 0.09227 0.00005 0.00000 -0.06677 -0.06615 0.02613 D48 -0.63101 0.00050 0.00000 0.03137 0.03234 -0.59868 D49 2.76492 0.00032 0.00000 0.00295 0.00410 2.76902 D50 1.11243 -0.00112 0.00000 -0.15859 -0.15770 0.95473 D51 3.13288 -0.00118 0.00000 -0.15522 -0.15389 2.97899 D52 -1.10289 0.00034 0.00000 -0.11680 -0.11489 -1.21778 D53 2.90905 0.00075 0.00000 -0.18937 -0.19053 2.71852 D54 -1.35369 0.00069 0.00000 -0.18601 -0.18672 -1.54041 D55 0.69372 0.00221 0.00000 -0.14759 -0.14772 0.54601 D56 -0.68318 -0.00011 0.00000 -0.12878 -0.12860 -0.81178 D57 1.33726 -0.00017 0.00000 -0.12542 -0.12478 1.21248 D58 -2.89851 0.00135 0.00000 -0.08700 -0.08578 -2.98429 D59 -1.08032 -0.00108 0.00000 -0.06239 -0.06165 -1.14197 D60 1.81464 -0.00171 0.00000 -0.06467 -0.06373 1.75091 D61 -2.92825 0.00066 0.00000 -0.03148 -0.03166 -2.95991 D62 -0.03329 0.00003 0.00000 -0.03376 -0.03374 -0.06703 D63 0.62247 -0.00040 0.00000 -0.02320 -0.02376 0.59871 D64 -2.76576 -0.00103 0.00000 -0.02547 -0.02584 -2.79160 D65 1.30288 -0.00102 0.00000 -0.10683 -0.10773 1.19514 D66 -2.89606 -0.00149 0.00000 -0.10653 -0.10731 -3.00337 D67 -0.87086 -0.00096 0.00000 -0.11168 -0.11178 -0.98263 D68 -0.48841 0.00253 0.00000 -0.09133 -0.09173 -0.58014 D69 1.59583 0.00206 0.00000 -0.09103 -0.09130 1.50453 D70 -2.66215 0.00259 0.00000 -0.09617 -0.09577 -2.75792 D71 3.05877 0.00030 0.00000 -0.08791 -0.08849 2.97028 D72 -1.14016 -0.00017 0.00000 -0.08761 -0.08807 -1.22823 D73 0.88504 0.00036 0.00000 -0.09276 -0.09254 0.79251 D74 -0.04238 0.00061 0.00000 0.04818 0.04880 0.00642 D75 2.84696 0.00073 0.00000 0.07518 0.07574 2.92269 D76 -2.93432 0.00009 0.00000 0.04793 0.04832 -2.88600 D77 -0.04499 0.00022 0.00000 0.07493 0.07526 0.03027 D78 -0.15143 0.00180 0.00000 0.17008 0.17011 0.01868 D79 -2.22624 0.00162 0.00000 0.18194 0.18199 -2.04425 D80 2.01479 0.00101 0.00000 0.18020 0.17954 2.19433 D81 -2.35908 0.00109 0.00000 0.21055 0.21121 -2.14787 D82 1.84929 0.00090 0.00000 0.22240 0.22309 2.07238 D83 -0.19287 0.00030 0.00000 0.22066 0.22064 0.02778 D84 1.86860 0.00213 0.00000 0.21889 0.21893 2.08753 D85 -0.20621 0.00194 0.00000 0.23075 0.23081 0.02460 D86 -2.24837 0.00134 0.00000 0.22901 0.22837 -2.02001 Item Value Threshold Converged? Maximum Force 0.033135 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 0.371816 0.001800 NO RMS Displacement 0.076182 0.001200 NO Predicted change in Energy=-4.483643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344365 1.146056 0.081470 2 6 0 0.274150 0.706674 -0.845670 3 6 0 0.263515 -0.665741 -0.864457 4 6 0 1.327320 -1.149553 0.043649 5 8 0 1.869921 -0.013485 0.643863 6 1 0 -0.074725 1.358547 -1.612416 7 1 0 -0.115712 -1.290994 -1.638395 8 8 0 1.742958 2.233280 0.363392 9 8 0 1.712342 -2.249216 0.293821 10 6 0 -1.403451 -1.339166 0.468000 11 6 0 -1.394544 1.384205 0.449761 12 6 0 -1.020605 0.742545 1.585117 13 6 0 -1.026836 -0.657911 1.602082 14 1 0 -1.235507 -2.398810 0.410210 15 1 0 -1.231088 2.442915 0.375645 16 1 0 -0.515420 1.284245 2.360080 17 1 0 -0.549007 -1.180411 2.406903 18 6 0 -2.473789 -0.767379 -0.440386 19 1 0 -2.363275 -1.154235 -1.444351 20 1 0 -3.430446 -1.121593 -0.071739 21 6 0 -2.476861 0.794737 -0.438107 22 1 0 -3.426284 1.142469 -0.044687 23 1 0 -2.395653 1.181133 -1.445127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482568 0.000000 3 C 2.312061 1.372584 0.000000 4 C 2.295985 2.312062 1.480004 0.000000 5 O 1.391773 2.298657 2.298045 1.394749 0.000000 6 H 2.219960 1.065154 2.184397 3.316451 3.279469 7 H 3.320991 2.184281 1.064770 2.220725 3.283820 8 O 1.191810 2.439212 3.478604 3.423237 2.267761 9 O 3.421751 3.479098 2.438874 1.191674 2.268447 10 C 3.725081 2.953901 2.237793 2.770042 3.536003 11 C 2.773802 2.218497 2.945947 3.740775 3.556395 12 C 2.831405 2.754342 3.103650 3.386578 3.132520 13 C 3.345019 3.089683 2.783681 2.865741 3.118440 14 H 4.396577 3.674280 2.622093 2.874559 3.922761 15 H 2.898507 2.602285 3.665437 4.422839 3.965111 16 H 2.944480 3.351693 3.847964 3.832091 3.212376 17 H 3.795385 3.849404 3.409820 3.017702 3.212668 18 C 4.302543 3.144560 2.771822 3.850815 4.540019 19 H 4.622345 3.282897 2.734031 3.979278 4.856120 20 H 5.288150 4.203042 3.805463 4.759247 5.462040 21 C 3.872358 2.782432 3.134394 4.299319 4.551747 22 H 4.772319 3.811129 4.190019 5.278060 5.464442 23 H 4.039736 2.777104 3.289269 4.637787 4.897562 6 7 8 9 10 6 H 0.000000 7 H 2.649985 0.000000 8 O 2.823641 4.458959 0.000000 9 O 4.454583 2.827266 4.483141 0.000000 10 C 3.656678 2.469310 4.761638 3.250645 0.000000 11 C 2.448500 3.626637 3.251508 4.783180 2.723446 12 C 3.390923 3.917288 3.369299 4.252891 2.393333 13 C 3.912239 3.425147 4.191073 3.427374 1.375532 14 H 4.422235 2.584179 5.507241 2.953936 1.074426 15 H 2.542718 4.386628 2.981451 5.539547 3.787133 16 H 3.997557 4.772780 3.160333 4.660226 3.354229 17 H 4.777675 4.069940 4.591549 3.274318 2.124764 18 C 3.413022 2.696280 5.237458 4.500955 1.515826 19 H 3.402907 2.260065 5.621774 4.564086 2.147684 20 H 4.448105 3.670228 6.181312 5.277636 2.108878 21 C 2.732607 3.371349 4.529755 5.229799 2.554756 22 H 3.706401 4.406987 5.298817 6.166328 3.242409 23 H 2.333702 3.368515 4.637440 5.627331 3.316086 11 12 13 14 15 11 C 0.000000 12 C 1.356684 0.000000 13 C 2.373456 1.400573 0.000000 14 H 3.786564 3.360759 2.120101 0.000000 15 H 1.073815 2.097233 3.340807 4.841851 0.000000 16 H 2.105272 1.072016 2.146644 4.229115 2.406799 17 H 3.335056 2.143712 1.071944 2.437737 4.209483 18 C 2.566407 2.914494 2.505460 2.217753 3.537824 19 H 3.312066 3.818143 3.363504 2.502044 4.187329 20 H 3.270456 3.468071 2.965471 2.584825 4.212249 21 C 1.518945 2.493359 2.893981 3.529780 2.220503 22 H 2.104967 2.933172 3.422071 4.188926 2.585870 23 H 2.152686 3.356410 3.813295 4.195737 2.502701 16 17 18 19 20 16 H 0.000000 17 H 2.465330 0.000000 18 C 3.985848 3.461566 0.000000 19 H 4.882054 4.257277 1.081581 0.000000 20 H 4.494349 3.801292 1.084694 1.738960 0.000000 21 C 3.452060 3.963826 1.562121 2.196343 2.171605 22 H 3.778378 4.436755 2.170563 2.892040 2.264227 23 H 4.245645 4.881099 2.193697 2.335593 2.873941 21 22 23 21 C 0.000000 22 H 1.084943 0.000000 23 H 1.081659 1.739232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.454920 1.143758 -0.224476 2 6 0 0.342103 0.677506 -1.086019 3 6 0 0.343980 -0.695059 -1.078989 4 6 0 1.458469 -1.152217 -0.219144 5 8 0 2.020498 -0.000269 0.330821 6 1 0 -0.052733 1.311681 -1.845280 7 1 0 -0.068996 -1.338137 -1.820363 8 8 0 1.856997 2.239592 0.016133 9 8 0 1.866816 -2.243514 0.030679 10 6 0 -1.244413 -1.357937 0.351157 11 6 0 -1.263219 1.364577 0.282413 12 6 0 -0.824200 0.747792 1.408214 13 6 0 -0.815782 -0.652096 1.451225 14 1 0 -1.069317 -2.416956 0.304135 15 1 0 -1.114264 2.423104 0.180381 16 1 0 -0.284570 1.308468 2.145547 17 1 0 -0.291456 -1.155066 2.239367 18 6 0 -2.366304 -0.812886 -0.510243 19 1 0 -2.304589 -1.217628 -1.511338 20 1 0 -3.298874 -1.168528 -0.085515 21 6 0 -2.384595 0.748906 -0.536524 22 1 0 -3.315541 1.095589 -0.100345 23 1 0 -2.359899 1.116932 -1.553349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364677 0.8957260 0.6718543 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6737907010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.015937 -0.002093 -0.009875 Ang= 2.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609883272 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0019 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 0.000658361 -0.000356564 -0.001667110 2 6 0.001009921 -0.002541802 -0.001266578 3 6 0.000122077 0.002952660 0.000735905 4 6 0.000420454 0.000610817 0.000026248 5 8 -0.000666628 -0.000271334 0.001879399 6 1 -0.000548256 0.000113514 0.000099489 7 1 0.000216177 -0.000215963 0.000065254 8 8 -0.000075027 0.000006028 -0.000106638 9 8 0.000034407 -0.000066553 -0.000507172 10 6 0.002006646 0.003789127 0.004543423 11 6 -0.004464007 0.006191511 -0.011038161 12 6 0.003290432 -0.010768293 0.010309770 13 6 -0.002615365 -0.001045557 -0.001290553 14 1 -0.000169651 0.000376901 0.000577153 15 1 -0.000386400 0.000301057 -0.001242622 16 1 0.000096633 -0.001246639 0.001094957 17 1 0.001603652 0.000173723 -0.000646077 18 6 0.000584486 0.001549275 -0.000717049 19 1 -0.000750126 0.000207785 -0.000144856 20 1 -0.000009091 0.000127809 0.000412432 21 6 -0.000298011 0.000059909 -0.001040573 22 1 -0.000043879 -0.000147348 -0.000034135 23 1 -0.000016803 0.000199937 -0.000042505 ------------------------------------------------------------------- Cartesian Forces: Max 0.011038161 RMS 0.002697786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013964460 RMS 0.001375138 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 23 26 33 36 42 43 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 --- -0.08173 0.00101 0.00468 0.00852 0.01451 Eigenvalues --- 0.01681 0.01849 0.02042 0.02347 0.02743 Eigenvalues --- 0.03021 0.03084 0.03493 0.03748 0.04504 Eigenvalues --- 0.04866 0.05079 0.05308 0.06258 0.06735 Eigenvalues --- 0.07076 0.07264 0.07527 0.07894 0.08344 Eigenvalues --- 0.08962 0.09094 0.09901 0.11290 0.11643 Eigenvalues --- 0.12115 0.13225 0.13844 0.14642 0.15574 Eigenvalues --- 0.16049 0.20596 0.20739 0.24514 0.24972 Eigenvalues --- 0.25523 0.26167 0.27765 0.29393 0.30297 Eigenvalues --- 0.35514 0.35523 0.35782 0.35798 0.35805 Eigenvalues --- 0.35822 0.35963 0.36038 0.36151 0.37098 Eigenvalues --- 0.37125 0.40105 0.42501 0.46059 0.58535 Eigenvalues --- 0.65868 1.10362 1.147321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.54500 0.49725 0.27156 -0.17277 -0.15383 D64 D2 D29 D12 D10 1 -0.15381 -0.13842 0.13381 0.12869 -0.12297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00347 -0.00494 -0.00103 -0.08173 2 R2 0.06812 0.02900 -0.00031 0.00101 3 R3 -0.00046 0.00407 0.00099 0.00468 4 R4 0.01708 -0.17277 0.00085 0.00852 5 R5 0.00314 -0.00271 -0.00014 0.01451 6 R6 -0.33859 0.54500 -0.00087 0.01681 7 R7 0.00324 -0.00435 -0.00037 0.01849 8 R8 0.00321 -0.00281 -0.00002 0.02042 9 R9 -0.33224 0.49725 0.00031 0.02347 10 R10 0.06700 0.02097 -0.00051 0.02743 11 R11 -0.00044 0.00429 0.00007 0.03021 12 R12 0.02509 -0.08844 0.00000 0.03084 13 R13 0.00101 -0.00323 0.00023 0.03493 14 R14 0.00907 0.00997 0.00053 0.03748 15 R15 0.02773 -0.11133 0.00010 0.04504 16 R16 0.00112 -0.00328 -0.00007 0.04866 17 R17 0.00836 0.01199 0.00022 0.05079 18 R18 -0.25536 0.27156 -0.00037 0.05308 19 R19 -0.00020 0.00493 0.00004 0.06258 20 R20 -0.00018 0.00649 -0.00050 0.06735 21 R21 0.00046 0.00307 0.00015 0.07076 22 R22 -0.00058 0.00249 0.00032 0.07264 23 R23 -0.26036 -0.00526 0.00008 0.07527 24 R24 -0.00063 0.00393 0.00037 0.07894 25 R25 0.00045 0.00129 0.00004 0.08344 26 A1 -0.06807 -0.01493 0.00004 0.08962 27 A2 0.00617 0.01003 0.00005 0.09094 28 A3 0.06122 0.00461 0.00018 0.09901 29 A4 0.02985 0.03141 -0.00026 0.11290 30 A5 -0.13776 -0.00057 0.00024 0.11643 31 A6 0.06790 -0.05574 0.00051 0.12115 32 A7 0.05013 0.02359 0.00033 0.13225 33 A8 0.02007 -0.00007 0.00074 0.13844 34 A9 0.02978 -0.07104 -0.00103 0.14642 35 A10 0.03193 0.02962 -0.00007 0.15574 36 A11 0.05123 0.02290 0.00081 0.16049 37 A12 0.03061 0.01102 0.00128 0.20596 38 A13 -0.13901 -0.00697 -0.00101 0.20739 39 A14 0.06506 -0.05463 0.00065 0.24514 40 A15 0.02444 -0.06886 -0.00053 0.24972 41 A16 -0.06907 -0.01222 -0.00173 0.25523 42 A17 0.00612 0.00329 0.00162 0.26167 43 A18 0.06193 0.00870 0.00005 0.27765 44 A19 0.04837 -0.03652 0.00012 0.29393 45 A20 0.00994 -0.03619 -0.00025 0.30297 46 A21 0.04817 -0.02870 0.00021 0.35514 47 A22 0.03433 -0.07265 0.00056 0.35523 48 A23 0.05288 0.00448 0.00076 0.35782 49 A24 -0.15638 0.02323 0.00094 0.35798 50 A25 0.06636 0.02590 0.00024 0.35805 51 A26 0.01664 -0.05269 0.00003 0.35822 52 A27 0.03978 -0.01429 0.00298 0.35963 53 A28 0.03521 -0.07976 0.00058 0.36038 54 A29 0.05338 0.00416 -0.00410 0.36151 55 A30 -0.15627 0.03392 -0.00054 0.37098 56 A31 0.06468 0.02202 -0.00058 0.37125 57 A32 0.05447 0.00479 0.01431 0.40105 58 A33 -0.00865 0.00956 -0.00564 0.42501 59 A34 -0.04469 -0.01390 0.00431 0.46059 60 A35 0.05483 0.00053 -0.00067 0.58535 61 A36 -0.00920 0.01337 -0.00117 0.65868 62 A37 -0.04514 -0.01478 0.00001 1.10362 63 A38 -0.00252 0.00785 -0.00022 1.14732 64 A39 0.00084 -0.01186 0.000001000.00000 65 A40 0.05168 0.03226 0.000001000.00000 66 A41 0.00105 -0.00560 0.000001000.00000 67 A42 -0.04144 -0.01662 0.000001000.00000 68 A43 -0.01071 -0.00804 0.000001000.00000 69 A44 0.05054 0.03720 0.000001000.00000 70 A45 0.00141 -0.01479 0.000001000.00000 71 A46 -0.00224 0.00852 0.000001000.00000 72 A47 -0.00978 -0.01179 0.000001000.00000 73 A48 -0.04182 -0.01509 0.000001000.00000 74 A49 0.00091 -0.00686 0.000001000.00000 75 D1 -0.11944 -0.00829 0.000001000.00000 76 D2 -0.00581 -0.13842 0.000001000.00000 77 D3 -0.06545 -0.02285 0.000001000.00000 78 D4 -0.00801 0.03909 0.000001000.00000 79 D5 0.10562 -0.09104 0.000001000.00000 80 D6 0.04598 0.02453 0.000001000.00000 81 D7 0.20352 0.01575 0.000001000.00000 82 D8 0.10395 -0.02646 0.000001000.00000 83 D9 0.00015 -0.00542 0.000001000.00000 84 D10 0.18084 -0.12297 0.000001000.00000 85 D11 0.09709 -0.05100 0.000001000.00000 86 D12 -0.17846 0.12869 0.000001000.00000 87 D13 0.00223 0.01114 0.000001000.00000 88 D14 -0.08152 0.08311 0.000001000.00000 89 D15 -0.09610 0.04481 0.000001000.00000 90 D16 0.08458 -0.07274 0.000001000.00000 91 D17 0.00083 -0.00077 0.000001000.00000 92 D18 -0.14176 0.00986 0.000001000.00000 93 D19 -0.07202 -0.00279 0.000001000.00000 94 D20 0.00810 0.00083 0.000001000.00000 95 D21 -0.07963 0.02241 0.000001000.00000 96 D22 -0.00989 0.00976 0.000001000.00000 97 D23 0.07023 0.01338 0.000001000.00000 98 D24 -0.00865 0.01914 0.000001000.00000 99 D25 0.06108 0.00649 0.000001000.00000 100 D26 0.14120 0.01010 0.000001000.00000 101 D27 0.11858 0.01737 0.000001000.00000 102 D28 0.00816 -0.00777 0.000001000.00000 103 D29 0.00050 0.13381 0.000001000.00000 104 D30 -0.10993 0.10868 0.000001000.00000 105 D31 0.05512 0.02034 0.000001000.00000 106 D32 -0.05531 -0.00480 0.000001000.00000 107 D33 0.07439 -0.00936 0.000001000.00000 108 D34 0.00439 0.00271 0.000001000.00000 109 D35 -0.07700 -0.00524 0.000001000.00000 110 D36 0.13784 0.00461 0.000001000.00000 111 D37 0.06784 0.01669 0.000001000.00000 112 D38 -0.01354 0.00873 0.000001000.00000 113 D39 0.00240 -0.00951 0.000001000.00000 114 D40 -0.06760 0.00257 0.000001000.00000 115 D41 -0.14899 -0.00539 0.000001000.00000 116 D42 -0.20319 -0.01891 0.000001000.00000 117 D43 -0.10494 0.00340 0.000001000.00000 118 D44 -0.06494 0.00895 0.000001000.00000 119 D45 -0.06159 0.01535 0.000001000.00000 120 D46 0.01345 -0.04601 0.000001000.00000 121 D47 0.01680 -0.03962 0.000001000.00000 122 D48 -0.07606 0.11111 0.000001000.00000 123 D49 -0.07271 0.11750 0.000001000.00000 124 D50 0.04193 -0.01884 0.000001000.00000 125 D51 0.04232 -0.02808 0.000001000.00000 126 D52 0.06005 -0.02666 0.000001000.00000 127 D53 0.04759 -0.10074 0.000001000.00000 128 D54 0.04798 -0.10999 0.000001000.00000 129 D55 0.06571 -0.10857 0.000001000.00000 130 D56 -0.04096 0.04769 0.000001000.00000 131 D57 -0.04057 0.03845 0.000001000.00000 132 D58 -0.02284 0.03987 0.000001000.00000 133 D59 0.05988 -0.03550 0.000001000.00000 134 D60 0.05854 -0.03548 0.000001000.00000 135 D61 -0.01194 0.01187 0.000001000.00000 136 D62 -0.01328 0.01189 0.000001000.00000 137 D63 0.07418 -0.15383 0.000001000.00000 138 D64 0.07284 -0.15381 0.000001000.00000 139 D65 -0.05185 0.01664 0.000001000.00000 140 D66 -0.03358 0.01413 0.000001000.00000 141 D67 -0.03287 0.00206 0.000001000.00000 142 D68 -0.06181 0.12027 0.000001000.00000 143 D69 -0.04354 0.11776 0.000001000.00000 144 D70 -0.04283 0.10569 0.000001000.00000 145 D71 0.02383 -0.03795 0.000001000.00000 146 D72 0.04210 -0.04046 0.000001000.00000 147 D73 0.04281 -0.05254 0.000001000.00000 148 D74 -0.00107 0.02947 0.000001000.00000 149 D75 0.00026 0.02680 0.000001000.00000 150 D76 -0.00502 0.02603 0.000001000.00000 151 D77 -0.00368 0.02335 0.000001000.00000 152 D78 -0.00198 0.00029 0.000001000.00000 153 D79 -0.02822 0.00371 0.000001000.00000 154 D80 0.00076 0.02789 0.000001000.00000 155 D81 -0.00577 -0.02138 0.000001000.00000 156 D82 -0.03201 -0.01797 0.000001000.00000 157 D83 -0.00304 0.00621 0.000001000.00000 158 D84 0.02373 0.00008 0.000001000.00000 159 D85 -0.00252 0.00350 0.000001000.00000 160 D86 0.02646 0.02768 0.000001000.00000 RFO step: Lambda0=1.297410058D-05 Lambda=-1.13370679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02243898 RMS(Int)= 0.00023639 Iteration 2 RMS(Cart)= 0.00028699 RMS(Int)= 0.00006741 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80165 -0.00011 0.00000 -0.00256 -0.00257 2.79908 R2 2.63007 0.00029 0.00000 0.00422 0.00425 2.63432 R3 2.25219 -0.00004 0.00000 -0.00006 -0.00006 2.25214 R4 2.59381 -0.00261 0.00000 -0.00897 -0.00894 2.58487 R5 2.01285 0.00018 0.00000 -0.00051 -0.00051 2.01234 R6 4.19235 0.00059 0.00000 0.02708 0.02710 4.21945 R7 2.79680 0.00006 0.00000 0.00142 0.00141 2.79821 R8 2.01212 0.00000 0.00000 0.00042 0.00042 2.01255 R9 4.22882 0.00082 0.00000 0.00395 0.00396 4.23278 R10 2.63569 -0.00028 0.00000 -0.00010 -0.00007 2.63563 R11 2.25194 -0.00003 0.00000 -0.00007 -0.00007 2.25187 R12 2.59938 -0.00424 0.00000 -0.01344 -0.01345 2.58592 R13 2.03037 -0.00043 0.00000 -0.00113 -0.00113 2.02924 R14 2.86450 0.00208 0.00000 0.00510 0.00510 2.86960 R15 2.56376 0.01396 0.00000 0.03556 0.03546 2.59922 R16 2.02922 0.00032 0.00000 0.00059 0.00059 2.02981 R17 2.87039 -0.00099 0.00000 -0.00105 -0.00101 2.86938 R18 2.64670 -0.00427 0.00000 -0.00862 -0.00873 2.63797 R19 2.02582 0.00021 0.00000 0.00041 0.00041 2.02623 R20 2.02568 0.00015 0.00000 0.00038 0.00038 2.02606 R21 2.04389 -0.00002 0.00000 0.00032 0.00032 2.04421 R22 2.04977 0.00011 0.00000 0.00042 0.00042 2.05020 R23 2.95198 -0.00117 0.00000 -0.00516 -0.00511 2.94687 R24 2.05024 -0.00002 0.00000 -0.00006 -0.00006 2.05018 R25 2.04404 0.00011 0.00000 -0.00023 -0.00023 2.04381 A1 1.85290 0.00056 0.00000 -0.00110 -0.00113 1.85177 A2 2.29123 -0.00041 0.00000 0.00070 0.00072 2.29195 A3 2.13904 -0.00015 0.00000 0.00037 0.00038 2.13942 A4 1.88650 -0.00025 0.00000 0.00246 0.00244 1.88893 A5 2.10044 -0.00005 0.00000 -0.00094 -0.00095 2.09949 A6 1.65820 0.00076 0.00000 -0.00631 -0.00621 1.65199 A7 2.21371 0.00038 0.00000 0.00300 0.00297 2.21669 A8 1.88339 -0.00056 0.00000 -0.00541 -0.00553 1.87786 A9 1.55786 -0.00029 0.00000 0.00037 0.00040 1.55826 A10 1.88903 0.00062 0.00000 0.00086 0.00088 1.88991 A11 2.21412 -0.00063 0.00000 0.00373 0.00369 2.21781 A12 1.87394 0.00076 0.00000 0.00441 0.00430 1.87824 A13 2.10601 -0.00008 0.00000 -0.00318 -0.00317 2.10284 A14 1.64257 -0.00091 0.00000 0.00294 0.00297 1.64554 A15 1.56157 0.00024 0.00000 -0.01017 -0.01011 1.55147 A16 1.85189 0.00011 0.00000 -0.00047 -0.00051 1.85138 A17 2.29522 -0.00042 0.00000 -0.00251 -0.00249 2.29273 A18 2.13602 0.00031 0.00000 0.00299 0.00301 2.13903 A19 1.93673 -0.00111 0.00000 -0.00264 -0.00263 1.93410 A20 1.70916 0.00121 0.00000 -0.00048 -0.00046 1.70870 A21 1.71967 0.00014 0.00000 -0.00582 -0.00572 1.71395 A22 1.62648 -0.00103 0.00000 0.01580 0.01561 1.64209 A23 2.08289 -0.00165 0.00000 -0.00339 -0.00347 2.07941 A24 2.09507 0.00159 0.00000 0.00020 0.00016 2.09524 A25 2.03774 -0.00005 0.00000 -0.00039 -0.00030 2.03744 A26 1.70813 -0.00108 0.00000 0.00248 0.00248 1.71061 A27 1.71763 -0.00014 0.00000 -0.00147 -0.00139 1.71624 A28 1.64699 0.00099 0.00000 -0.01019 -0.01033 1.63666 A29 2.07386 0.00148 0.00000 0.00523 0.00520 2.07906 A30 2.09673 -0.00078 0.00000 0.00074 0.00071 2.09744 A31 2.03839 -0.00062 0.00000 -0.00235 -0.00233 2.03606 A32 2.07354 -0.00107 0.00000 0.00118 0.00108 2.07462 A33 2.08963 0.00207 0.00000 0.00703 0.00708 2.09671 A34 2.09279 -0.00105 0.00000 -0.00782 -0.00778 2.08500 A35 2.07883 0.00036 0.00000 -0.00419 -0.00424 2.07459 A36 2.09399 -0.00015 0.00000 0.00266 0.00262 2.09661 A37 2.08806 -0.00030 0.00000 -0.00143 -0.00144 2.08662 A38 1.92751 0.00039 0.00000 0.00753 0.00760 1.93510 A39 1.87121 -0.00087 0.00000 -0.01241 -0.01234 1.85886 A40 1.95813 0.00132 0.00000 0.00702 0.00673 1.96486 A41 1.86376 0.00018 0.00000 -0.00034 -0.00035 1.86341 A42 1.93824 -0.00109 0.00000 0.00176 0.00165 1.93989 A43 1.90109 0.00003 0.00000 -0.00468 -0.00450 1.89659 A44 1.96874 -0.00152 0.00000 -0.00723 -0.00742 1.96132 A45 1.86210 0.00071 0.00000 0.00465 0.00472 1.86681 A46 1.93057 0.00023 0.00000 0.00156 0.00161 1.93218 A47 1.89944 0.00010 0.00000 -0.00103 -0.00091 1.89853 A48 1.93448 0.00079 0.00000 0.00439 0.00439 1.93887 A49 1.86377 -0.00025 0.00000 -0.00214 -0.00217 1.86160 D1 -0.06614 -0.00034 0.00000 -0.01044 -0.01043 -0.07656 D2 -2.81029 -0.00059 0.00000 -0.02152 -0.02151 -2.83179 D3 1.86584 -0.00070 0.00000 -0.01813 -0.01821 1.84762 D4 3.08253 0.00022 0.00000 -0.00610 -0.00608 3.07645 D5 0.33838 -0.00004 0.00000 -0.01719 -0.01716 0.32122 D6 -1.26868 -0.00015 0.00000 -0.01379 -0.01387 -1.28255 D7 0.11503 0.00058 0.00000 0.00906 0.00902 0.12405 D8 -3.03288 0.00008 0.00000 0.00520 0.00515 -3.02772 D9 -0.00379 -0.00008 0.00000 0.00768 0.00768 0.00389 D10 -2.73792 0.00010 0.00000 0.00491 0.00489 -2.73303 D11 1.75018 -0.00056 0.00000 0.01303 0.01304 1.76322 D12 2.70727 0.00006 0.00000 0.01852 0.01855 2.72582 D13 -0.02686 0.00023 0.00000 0.01576 0.01576 -0.01110 D14 -1.82195 -0.00042 0.00000 0.02387 0.02392 -1.79803 D15 -1.77806 -0.00061 0.00000 0.01597 0.01591 -1.76215 D16 1.77100 -0.00044 0.00000 0.01320 0.01312 1.78412 D17 -0.02409 -0.00109 0.00000 0.02132 0.02127 -0.00282 D18 -0.92475 -0.00103 0.00000 -0.02718 -0.02717 -0.95192 D19 1.18406 0.00020 0.00000 -0.02147 -0.02147 1.16259 D20 -3.04102 -0.00025 0.00000 -0.02624 -0.02618 -3.06720 D21 1.00988 -0.00114 0.00000 -0.02811 -0.02806 0.98183 D22 3.11869 0.00010 0.00000 -0.02240 -0.02236 3.09633 D23 -1.10638 -0.00035 0.00000 -0.02717 -0.02707 -1.13345 D24 -3.02617 -0.00098 0.00000 -0.02604 -0.02603 -3.05220 D25 -0.91736 0.00025 0.00000 -0.02033 -0.02033 -0.93769 D26 1.14075 -0.00020 0.00000 -0.02510 -0.02504 1.11571 D27 0.07219 0.00047 0.00000 -0.00206 -0.00206 0.07014 D28 -3.08031 0.00038 0.00000 -0.00096 -0.00098 -3.08128 D29 2.83626 0.00015 0.00000 0.00234 0.00234 2.83860 D30 -0.31623 0.00006 0.00000 0.00344 0.00342 -0.31282 D31 -1.84424 -0.00012 0.00000 -0.00806 -0.00796 -1.85220 D32 1.28645 -0.00021 0.00000 -0.00696 -0.00688 1.27957 D33 -0.95009 -0.00177 0.00000 -0.03104 -0.03113 -0.98123 D34 -3.06909 -0.00040 0.00000 -0.02589 -0.02595 -3.09504 D35 1.16050 -0.00017 0.00000 -0.02781 -0.02791 1.13259 D36 0.97953 -0.00129 0.00000 -0.02820 -0.02826 0.95126 D37 -1.13947 0.00008 0.00000 -0.02306 -0.02309 -1.16255 D38 3.09012 0.00031 0.00000 -0.02498 -0.02504 3.06508 D39 3.08632 -0.00138 0.00000 -0.03210 -0.03214 3.05418 D40 0.96733 -0.00001 0.00000 -0.02695 -0.02696 0.94037 D41 -1.08627 0.00023 0.00000 -0.02887 -0.02891 -1.11518 D42 -0.11726 -0.00058 0.00000 -0.00450 -0.00448 -0.12174 D43 3.03400 -0.00050 0.00000 -0.00544 -0.00540 3.02860 D44 1.11807 -0.00009 0.00000 0.01411 0.01404 1.13210 D45 -1.79742 0.00041 0.00000 0.02911 0.02903 -1.76839 D46 2.94162 0.00034 0.00000 0.00595 0.00601 2.94763 D47 0.02613 0.00083 0.00000 0.02095 0.02100 0.04713 D48 -0.59868 0.00003 0.00000 -0.00424 -0.00411 -0.60279 D49 2.76902 0.00052 0.00000 0.01076 0.01088 2.77990 D50 0.95473 -0.00012 0.00000 0.03962 0.03971 0.99444 D51 2.97899 -0.00020 0.00000 0.03617 0.03626 3.01525 D52 -1.21778 0.00004 0.00000 0.02654 0.02671 -1.19108 D53 2.71852 0.00094 0.00000 0.04857 0.04861 2.76713 D54 -1.54041 0.00086 0.00000 0.04512 0.04516 -1.49525 D55 0.54601 0.00111 0.00000 0.03549 0.03561 0.58161 D56 -0.81178 0.00027 0.00000 0.03797 0.03801 -0.77377 D57 1.21248 0.00019 0.00000 0.03452 0.03456 1.24704 D58 -2.98429 0.00043 0.00000 0.02488 0.02501 -2.95928 D59 -1.14197 -0.00002 0.00000 0.01198 0.01207 -1.12990 D60 1.75091 -0.00039 0.00000 0.01256 0.01267 1.76358 D61 -2.95991 0.00038 0.00000 0.01075 0.01073 -2.94918 D62 -0.06703 0.00001 0.00000 0.01133 0.01133 -0.05571 D63 0.59871 0.00030 0.00000 0.00165 0.00157 0.60028 D64 -2.79160 -0.00007 0.00000 0.00223 0.00217 -2.78943 D65 1.19514 -0.00012 0.00000 0.02642 0.02626 1.22140 D66 -3.00337 -0.00042 0.00000 0.02397 0.02388 -2.97949 D67 -0.98263 -0.00019 0.00000 0.02485 0.02480 -0.95784 D68 -0.58014 0.00070 0.00000 0.02957 0.02949 -0.55065 D69 1.50453 0.00040 0.00000 0.02712 0.02711 1.53164 D70 -2.75792 0.00063 0.00000 0.02800 0.02803 -2.72989 D71 2.97028 0.00013 0.00000 0.01891 0.01882 2.98910 D72 -1.22823 -0.00016 0.00000 0.01646 0.01644 -1.21179 D73 0.79251 0.00006 0.00000 0.01734 0.01736 0.80986 D74 0.00642 -0.00011 0.00000 -0.01166 -0.01164 -0.00522 D75 2.92269 -0.00058 0.00000 -0.02607 -0.02601 2.89668 D76 -2.88600 -0.00020 0.00000 -0.01441 -0.01439 -2.90039 D77 0.03027 -0.00067 0.00000 -0.02881 -0.02876 0.00151 D78 0.01868 0.00053 0.00000 -0.03809 -0.03805 -0.01936 D79 -2.04425 0.00051 0.00000 -0.03877 -0.03879 -2.08304 D80 2.19433 0.00029 0.00000 -0.03809 -0.03813 2.15620 D81 -2.14787 -0.00014 0.00000 -0.05449 -0.05439 -2.20226 D82 2.07238 -0.00016 0.00000 -0.05517 -0.05513 2.01725 D83 0.02778 -0.00038 0.00000 -0.05449 -0.05448 -0.02670 D84 2.08753 0.00027 0.00000 -0.05225 -0.05219 2.03535 D85 0.02460 0.00025 0.00000 -0.05293 -0.05293 -0.02833 D86 -2.02001 0.00003 0.00000 -0.05224 -0.05228 -2.07228 Item Value Threshold Converged? Maximum Force 0.013964 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.098246 0.001800 NO RMS Displacement 0.022435 0.001200 NO Predicted change in Energy=-5.969017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344934 1.161448 0.062509 2 6 0 0.278557 0.702564 -0.857407 3 6 0 0.274599 -0.665282 -0.859414 4 6 0 1.334035 -1.134255 0.062693 5 8 0 1.868837 0.011551 0.651199 6 1 0 -0.081092 1.345700 -1.626179 7 1 0 -0.097005 -1.305071 -1.625438 8 8 0 1.740454 2.254418 0.325792 9 8 0 1.719074 -2.230477 0.327345 10 6 0 -1.405575 -1.340196 0.459151 11 6 0 -1.396320 1.380392 0.454422 12 6 0 -1.024860 0.714351 1.599091 13 6 0 -1.027536 -0.681599 1.597522 14 1 0 -1.240287 -2.398846 0.388144 15 1 0 -1.227724 2.439099 0.387609 16 1 0 -0.527136 1.239883 2.390149 17 1 0 -0.533526 -1.212269 2.387356 18 6 0 -2.485582 -0.755934 -0.434238 19 1 0 -2.415264 -1.156774 -1.436516 20 1 0 -3.434886 -1.090434 -0.029296 21 6 0 -2.471161 0.803341 -0.449622 22 1 0 -3.424386 1.165075 -0.078759 23 1 0 -2.366777 1.181627 -1.457454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481209 0.000000 3 C 2.309221 1.367853 0.000000 4 C 2.295729 2.309658 1.480750 0.000000 5 O 1.394020 2.298343 2.298184 1.394713 0.000000 6 H 2.217919 1.064886 2.181397 3.317386 3.281558 7 H 3.318444 2.182090 1.064994 2.219649 3.283460 8 O 1.191779 2.438310 3.475356 3.423084 2.269983 9 O 3.422759 3.475839 2.438184 1.191637 2.270243 10 C 3.739097 2.956771 2.239890 2.775798 3.547658 11 C 2.777770 2.232837 2.950072 3.732525 3.545941 12 C 2.859528 2.780902 3.104228 3.367825 3.125045 13 C 3.373677 3.106198 2.780712 2.852650 3.124893 14 H 4.411927 3.671107 2.618497 2.886562 3.942824 15 H 2.890787 2.614289 3.667319 4.408746 3.943496 16 H 2.988094 3.388876 3.851247 3.810190 3.205220 17 H 3.816812 3.854160 3.390247 2.982940 3.206762 18 C 4.312304 3.153848 2.794207 3.870341 4.552820 19 H 4.664796 3.324031 2.794634 4.037992 4.906838 20 H 5.284513 4.205980 3.824935 4.770009 5.459571 21 C 3.866924 2.781618 3.140698 4.300728 4.546902 22 H 4.771413 3.812086 4.200253 5.286728 5.466412 23 H 4.010922 2.754515 3.278048 4.622788 4.874005 6 7 8 9 10 6 H 0.000000 7 H 2.650819 0.000000 8 O 2.820282 4.455729 0.000000 9 O 4.454873 2.822744 4.484947 0.000000 10 C 3.649232 2.461524 4.778759 3.251677 0.000000 11 C 2.461692 3.636723 3.258806 4.770766 2.720608 12 C 3.419308 3.916193 3.411753 4.221199 2.380245 13 C 3.924022 3.412049 4.230752 3.399447 1.368412 14 H 4.407137 2.560849 5.526443 2.964770 1.073826 15 H 2.562348 4.398829 2.974561 5.521974 3.784154 16 H 4.042406 4.773547 3.229987 4.619959 3.340242 17 H 4.780833 4.037534 4.630222 3.217857 2.120096 18 C 3.408688 2.725034 5.243972 4.520334 1.518526 19 H 3.427347 2.330667 5.657911 4.621342 2.155614 20 H 4.442152 3.706101 6.172379 5.290576 2.102157 21 C 2.718615 3.385936 4.521570 5.231233 2.560486 22 H 3.688461 4.423268 5.293950 6.176559 3.262105 23 H 2.297770 3.371017 4.604367 5.614459 3.310118 11 12 13 14 15 11 C 0.000000 12 C 1.375449 0.000000 13 C 2.386313 1.395953 0.000000 14 H 3.783039 3.347357 2.111113 0.000000 15 H 1.074127 2.117451 3.353017 4.837962 0.000000 16 H 2.126562 1.072235 2.137932 4.213901 2.437029 17 H 3.347020 2.138840 1.072144 2.429882 4.220591 18 C 2.557361 2.903424 2.501895 2.219513 3.530704 19 H 3.324320 3.827433 3.370011 2.500540 4.203330 20 H 3.239555 3.423027 2.934113 2.588911 4.183656 21 C 1.518409 2.509368 2.912027 3.531417 2.218737 22 H 2.108007 2.962441 3.459049 4.205927 2.581852 23 H 2.153268 3.370691 3.820741 4.182703 2.506578 16 17 18 19 20 16 H 0.000000 17 H 2.452162 0.000000 18 C 3.974414 3.461236 0.000000 19 H 4.894115 4.262161 1.081748 0.000000 20 H 4.442871 3.777954 1.084918 1.739051 0.000000 21 C 3.469020 3.983158 1.559417 2.195253 2.166062 22 H 3.807251 4.482249 2.167485 2.872771 2.256076 23 H 4.265176 4.886114 2.194363 2.338998 2.888383 21 22 23 21 C 0.000000 22 H 1.084909 0.000000 23 H 1.081537 1.737703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.466496 1.143380 -0.218023 2 6 0 0.353102 0.688855 -1.082742 3 6 0 0.347366 -0.678971 -1.089279 4 6 0 1.452804 -1.152297 -0.225224 5 8 0 2.018931 -0.009131 0.338599 6 1 0 -0.045302 1.335071 -1.829509 7 1 0 -0.064409 -1.315668 -1.837123 8 8 0 1.876530 2.235002 0.028091 9 8 0 1.849756 -2.249846 0.015218 10 6 0 -1.262696 -1.356769 0.312649 11 6 0 -1.250361 1.363808 0.316869 12 6 0 -0.820617 0.693349 1.438326 13 6 0 -0.825083 -0.702583 1.432063 14 1 0 -1.102629 -2.415335 0.229463 15 1 0 -1.084173 2.422566 0.245034 16 1 0 -0.281731 1.215571 2.204208 17 1 0 -0.291268 -1.236549 2.193256 18 6 0 -2.387041 -0.768234 -0.521256 19 1 0 -2.369501 -1.165614 -1.527219 20 1 0 -3.314380 -1.103167 -0.068588 21 6 0 -2.371526 0.791069 -0.531968 22 1 0 -3.303702 1.152490 -0.110717 23 1 0 -2.319300 1.172795 -1.542552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351808 0.8926703 0.6710036 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0243247000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008912 0.000412 0.003909 Ang= -1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610277346 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0019 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 0.000033612 -0.000527694 0.000174072 2 6 0.000430451 0.001230417 -0.000162277 3 6 -0.000517693 -0.001581114 -0.000196906 4 6 0.000219159 0.000906949 -0.000263713 5 8 -0.000551553 -0.000170987 0.000983923 6 1 -0.000495240 0.000032550 -0.000002279 7 1 -0.000029852 0.000062855 -0.000132012 8 8 0.000187275 -0.000349813 -0.000226345 9 8 0.000292983 0.000051723 -0.000120896 10 6 -0.000614143 -0.000944052 -0.001420992 11 6 0.001129184 -0.001876749 0.004028235 12 6 -0.001561153 0.002973585 -0.003774024 13 6 -0.000002911 0.000496594 0.001075854 14 1 -0.000266140 -0.000163876 -0.000133964 15 1 -0.000056970 -0.000090474 0.000070148 16 1 0.000143465 0.000313575 -0.000400807 17 1 0.000531988 0.000044052 -0.000257277 18 6 0.000118852 -0.000633588 0.000525022 19 1 0.000438062 0.000017280 0.000095656 20 1 -0.000212519 -0.000134950 -0.000265188 21 6 0.000516606 0.000225004 0.000254342 22 1 0.000067773 -0.000001521 0.000217828 23 1 0.000198764 0.000120235 -0.000068402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028235 RMS 0.000941663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004648129 RMS 0.000465464 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 20 22 23 33 36 42 43 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 --- -0.08327 0.00012 0.00349 0.00961 0.01517 Eigenvalues --- 0.01579 0.01882 0.02065 0.02364 0.02747 Eigenvalues --- 0.02877 0.03076 0.03489 0.03756 0.04520 Eigenvalues --- 0.04873 0.05093 0.05289 0.06255 0.06789 Eigenvalues --- 0.07081 0.07265 0.07529 0.07896 0.08380 Eigenvalues --- 0.08947 0.09084 0.09910 0.11289 0.11632 Eigenvalues --- 0.12052 0.13192 0.13803 0.14628 0.15562 Eigenvalues --- 0.16015 0.20605 0.20781 0.24600 0.24978 Eigenvalues --- 0.25594 0.26253 0.27832 0.29392 0.30284 Eigenvalues --- 0.35513 0.35523 0.35783 0.35800 0.35805 Eigenvalues --- 0.35827 0.35982 0.36040 0.36201 0.37099 Eigenvalues --- 0.37126 0.40721 0.42742 0.46104 0.58516 Eigenvalues --- 0.65880 1.10363 1.147411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.54634 0.49411 0.27015 -0.17290 -0.15319 D64 D2 D29 D12 D10 1 -0.14965 -0.14163 0.13898 0.13459 -0.13152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00329 -0.00497 0.00059 -0.08327 2 R2 0.06770 0.02854 -0.00012 0.00012 3 R3 -0.00045 0.00404 0.00016 0.00349 4 R4 0.01752 -0.17290 -0.00088 0.00961 5 R5 0.00316 -0.00311 -0.00045 0.01517 6 R6 -0.34017 0.54634 -0.00018 0.01579 7 R7 0.00328 -0.00439 0.00003 0.01882 8 R8 0.00314 -0.00287 0.00048 0.02065 9 R9 -0.33244 0.49411 0.00012 0.02364 10 R10 0.06749 0.02047 -0.00021 0.02747 11 R11 -0.00043 0.00411 -0.00001 0.02877 12 R12 0.02576 -0.08972 -0.00021 0.03076 13 R13 0.00111 -0.00310 -0.00014 0.03489 14 R14 0.00844 0.00968 -0.00024 0.03756 15 R15 0.02427 -0.11156 -0.00008 0.04520 16 R16 0.00106 -0.00322 0.00013 0.04873 17 R17 0.00871 0.01229 0.00009 0.05093 18 R18 -0.25492 0.27015 0.00015 0.05289 19 R19 -0.00024 0.00492 0.00026 0.06255 20 R20 -0.00022 0.00645 -0.00054 0.06789 21 R21 0.00043 0.00324 -0.00017 0.07081 22 R22 -0.00062 0.00227 0.00000 0.07265 23 R23 -0.25996 -0.00578 0.00004 0.07529 24 R24 -0.00062 0.00387 0.00008 0.07896 25 R25 0.00047 0.00112 0.00017 0.08380 26 A1 -0.06904 -0.01508 0.00002 0.08947 27 A2 0.00637 0.00972 -0.00024 0.09084 28 A3 0.06159 0.00489 -0.00012 0.09910 29 A4 0.03040 0.03135 0.00038 0.11289 30 A5 -0.13716 0.00109 -0.00020 0.11632 31 A6 0.06776 -0.05781 -0.00057 0.12052 32 A7 0.05024 0.02357 -0.00010 0.13192 33 A8 0.02107 -0.00112 -0.00056 0.13803 34 A9 0.02971 -0.07472 0.00012 0.14628 35 A10 0.03116 0.02984 -0.00004 0.15562 36 A11 0.05160 0.02281 -0.00027 0.16015 37 A12 0.02956 0.01140 -0.00029 0.20605 38 A13 -0.13800 -0.00574 -0.00012 0.20781 39 A14 0.06527 -0.05180 -0.00081 0.24600 40 A15 0.02475 -0.07564 0.00003 0.24978 41 A16 -0.06916 -0.01264 -0.00008 0.25594 42 A17 0.00648 0.00310 -0.00075 0.26253 43 A18 0.06175 0.00934 -0.00071 0.27832 44 A19 0.04805 -0.03583 -0.00005 0.29392 45 A20 0.01169 -0.03464 -0.00004 0.30284 46 A21 0.04854 -0.02683 -0.00016 0.35513 47 A22 0.03194 -0.07046 -0.00005 0.35523 48 A23 0.05323 0.00272 -0.00025 0.35783 49 A24 -0.15671 0.02403 -0.00012 0.35800 50 A25 0.06594 0.02599 -0.00005 0.35805 51 A26 0.01529 -0.05022 0.00019 0.35827 52 A27 0.03991 -0.01361 -0.00082 0.35982 53 A28 0.03689 -0.08137 -0.00023 0.36040 54 A29 0.05305 0.00330 -0.00176 0.36201 55 A30 -0.15651 0.03387 0.00023 0.37099 56 A31 0.06592 0.02089 0.00016 0.37126 57 A32 0.05474 0.00491 -0.00411 0.40721 58 A33 -0.00917 0.00968 0.00239 0.42742 59 A34 -0.04447 -0.01339 -0.00163 0.46104 60 A35 0.05487 -0.00039 -0.00001 0.58516 61 A36 -0.00957 0.01348 -0.00029 0.65880 62 A37 -0.04448 -0.01374 0.00023 1.10363 63 A38 -0.00331 0.00634 -0.00031 1.14741 64 A39 0.00247 -0.01160 0.000001000.00000 65 A40 0.05095 0.03264 0.000001000.00000 66 A41 0.00089 -0.00438 0.000001000.00000 67 A42 -0.04213 -0.01728 0.000001000.00000 68 A43 -0.00961 -0.00778 0.000001000.00000 69 A44 0.05146 0.03535 0.000001000.00000 70 A45 0.00085 -0.01588 0.000001000.00000 71 A46 -0.00243 0.00940 0.000001000.00000 72 A47 -0.00988 -0.01156 0.000001000.00000 73 A48 -0.04222 -0.01444 0.000001000.00000 74 A49 0.00115 -0.00559 0.000001000.00000 75 D1 -0.11851 -0.00424 0.000001000.00000 76 D2 -0.00322 -0.14163 0.000001000.00000 77 D3 -0.06374 -0.02094 0.000001000.00000 78 D4 -0.00779 0.04428 0.000001000.00000 79 D5 0.10749 -0.09312 0.000001000.00000 80 D6 0.04698 0.02757 0.000001000.00000 81 D7 0.20288 0.01196 0.000001000.00000 82 D8 0.10386 -0.03123 0.000001000.00000 83 D9 -0.00041 -0.00846 0.000001000.00000 84 D10 0.18016 -0.13152 0.000001000.00000 85 D11 0.09658 -0.05051 0.000001000.00000 86 D12 -0.17948 0.13459 0.000001000.00000 87 D13 0.00108 0.01152 0.000001000.00000 88 D14 -0.08249 0.09253 0.000001000.00000 89 D15 -0.09665 0.04468 0.000001000.00000 90 D16 0.08391 -0.07838 0.000001000.00000 91 D17 0.00034 0.00263 0.000001000.00000 92 D18 -0.13868 0.00568 0.000001000.00000 93 D19 -0.06939 -0.00720 0.000001000.00000 94 D20 0.01138 -0.00417 0.000001000.00000 95 D21 -0.07672 0.01758 0.000001000.00000 96 D22 -0.00743 0.00470 0.000001000.00000 97 D23 0.07334 0.00773 0.000001000.00000 98 D24 -0.00581 0.01300 0.000001000.00000 99 D25 0.06348 0.00012 0.000001000.00000 100 D26 0.14425 0.00314 0.000001000.00000 101 D27 0.11946 0.01843 0.000001000.00000 102 D28 0.00844 -0.00649 0.000001000.00000 103 D29 0.00149 0.13898 0.000001000.00000 104 D30 -0.10953 0.11406 0.000001000.00000 105 D31 0.05674 0.01987 0.000001000.00000 106 D32 -0.05428 -0.00505 0.000001000.00000 107 D33 0.07766 -0.01384 0.000001000.00000 108 D34 0.00723 -0.00126 0.000001000.00000 109 D35 -0.07420 -0.00950 0.000001000.00000 110 D36 0.14087 0.00126 0.000001000.00000 111 D37 0.07043 0.01384 0.000001000.00000 112 D38 -0.01099 0.00560 0.000001000.00000 113 D39 0.00573 -0.01133 0.000001000.00000 114 D40 -0.06471 0.00125 0.000001000.00000 115 D41 -0.14613 -0.00699 0.000001000.00000 116 D42 -0.20322 -0.01723 0.000001000.00000 117 D43 -0.10407 0.00499 0.000001000.00000 118 D44 -0.06630 0.00855 0.000001000.00000 119 D45 -0.06405 0.01354 0.000001000.00000 120 D46 0.01309 -0.04342 0.000001000.00000 121 D47 0.01534 -0.03844 0.000001000.00000 122 D48 -0.07404 0.10706 0.000001000.00000 123 D49 -0.07178 0.11205 0.000001000.00000 124 D50 0.03887 -0.01670 0.000001000.00000 125 D51 0.03963 -0.02523 0.000001000.00000 126 D52 0.05845 -0.02359 0.000001000.00000 127 D53 0.04191 -0.09531 0.000001000.00000 128 D54 0.04267 -0.10383 0.000001000.00000 129 D55 0.06149 -0.10220 0.000001000.00000 130 D56 -0.04444 0.04638 0.000001000.00000 131 D57 -0.04368 0.03786 0.000001000.00000 132 D58 -0.02486 0.03950 0.000001000.00000 133 D59 0.05877 -0.03441 0.000001000.00000 134 D60 0.05750 -0.03087 0.000001000.00000 135 D61 -0.01287 0.01136 0.000001000.00000 136 D62 -0.01414 0.01490 0.000001000.00000 137 D63 0.07473 -0.15319 0.000001000.00000 138 D64 0.07346 -0.14965 0.000001000.00000 139 D65 -0.05356 0.02052 0.000001000.00000 140 D66 -0.03525 0.01664 0.000001000.00000 141 D67 -0.03467 0.00589 0.000001000.00000 142 D68 -0.06476 0.12244 0.000001000.00000 143 D69 -0.04645 0.11856 0.000001000.00000 144 D70 -0.04587 0.10781 0.000001000.00000 145 D71 0.02200 -0.03410 0.000001000.00000 146 D72 0.04031 -0.03798 0.000001000.00000 147 D73 0.04090 -0.04873 0.000001000.00000 148 D74 0.00141 0.02857 0.000001000.00000 149 D75 0.00397 0.02743 0.000001000.00000 150 D76 -0.00231 0.02174 0.000001000.00000 151 D77 0.00025 0.02060 0.000001000.00000 152 D78 0.00122 -0.00708 0.000001000.00000 153 D79 -0.02465 -0.00134 0.000001000.00000 154 D80 0.00440 0.02086 0.000001000.00000 155 D81 -0.00050 -0.02698 0.000001000.00000 156 D82 -0.02638 -0.02123 0.000001000.00000 157 D83 0.00268 0.00097 0.000001000.00000 158 D84 0.02864 -0.00690 0.000001000.00000 159 D85 0.00277 -0.00115 0.000001000.00000 160 D86 0.03182 0.02105 0.000001000.00000 RFO step: Lambda0=4.198312995D-06 Lambda=-2.49857883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02492707 RMS(Int)= 0.00045156 Iteration 2 RMS(Cart)= 0.00054182 RMS(Int)= 0.00014025 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79908 0.00007 0.00000 -0.00212 -0.00212 2.79696 R2 2.63432 -0.00017 0.00000 0.00227 0.00234 2.63666 R3 2.25214 -0.00031 0.00000 -0.00026 -0.00026 2.25188 R4 2.58487 0.00067 0.00000 0.00872 0.00864 2.59350 R5 2.01234 0.00019 0.00000 -0.00005 -0.00005 2.01230 R6 4.21945 -0.00014 0.00000 -0.00172 -0.00171 4.21774 R7 2.79821 0.00008 0.00000 0.00104 0.00099 2.79920 R8 2.01255 0.00007 0.00000 0.00069 0.00069 2.01323 R9 4.23278 -0.00034 0.00000 -0.03316 -0.03317 4.19961 R10 2.63563 -0.00030 0.00000 -0.00117 -0.00113 2.63450 R11 2.25187 0.00002 0.00000 0.00049 0.00049 2.25236 R12 2.58592 0.00129 0.00000 0.00840 0.00840 2.59432 R13 2.02924 0.00013 0.00000 0.00048 0.00048 2.02972 R14 2.86960 -0.00087 0.00000 -0.00424 -0.00424 2.86536 R15 2.59922 -0.00465 0.00000 -0.01862 -0.01863 2.58059 R16 2.02981 -0.00010 0.00000 -0.00014 -0.00014 2.02967 R17 2.86938 -0.00029 0.00000 -0.00149 -0.00147 2.86790 R18 2.63797 0.00104 0.00000 0.00140 0.00139 2.63936 R19 2.02623 -0.00008 0.00000 -0.00042 -0.00042 2.02581 R20 2.02606 0.00003 0.00000 -0.00013 -0.00013 2.02593 R21 2.04421 -0.00007 0.00000 -0.00023 -0.00023 2.04398 R22 2.05020 0.00013 0.00000 0.00058 0.00058 2.05078 R23 2.94687 0.00067 0.00000 0.00243 0.00246 2.94933 R24 2.05018 0.00001 0.00000 0.00003 0.00003 2.05022 R25 2.04381 0.00012 0.00000 0.00005 0.00005 2.04386 A1 1.85177 0.00030 0.00000 0.00026 0.00002 1.85178 A2 2.29195 -0.00002 0.00000 0.00059 0.00069 2.29264 A3 2.13942 -0.00028 0.00000 -0.00076 -0.00065 2.13876 A4 1.88893 -0.00018 0.00000 -0.00045 -0.00051 1.88842 A5 2.09949 0.00034 0.00000 0.00807 0.00813 2.10762 A6 1.65199 -0.00028 0.00000 -0.00090 -0.00079 1.65120 A7 2.21669 -0.00014 0.00000 -0.00180 -0.00191 2.21477 A8 1.87786 0.00020 0.00000 -0.00630 -0.00638 1.87148 A9 1.55826 0.00004 0.00000 -0.00517 -0.00519 1.55307 A10 1.88991 -0.00037 0.00000 -0.00407 -0.00412 1.88579 A11 2.21781 0.00016 0.00000 -0.00219 -0.00235 2.21546 A12 1.87824 -0.00025 0.00000 0.00584 0.00577 1.88401 A13 2.10284 0.00020 0.00000 0.00009 0.00015 2.10300 A14 1.64554 0.00024 0.00000 -0.00395 -0.00385 1.64168 A15 1.55147 0.00008 0.00000 0.01206 0.01207 1.56354 A16 1.85138 0.00044 0.00000 0.00169 0.00139 1.85277 A17 2.29273 -0.00006 0.00000 -0.00200 -0.00185 2.29088 A18 2.13903 -0.00038 0.00000 0.00029 0.00044 2.13947 A19 1.93410 -0.00023 0.00000 -0.00307 -0.00337 1.93074 A20 1.70870 -0.00043 0.00000 -0.00126 -0.00107 1.70763 A21 1.71395 -0.00004 0.00000 -0.00025 -0.00024 1.71371 A22 1.64209 0.00026 0.00000 0.01948 0.01938 1.66147 A23 2.07941 0.00054 0.00000 0.00534 0.00529 2.08470 A24 2.09524 -0.00048 0.00000 -0.01057 -0.01083 2.08441 A25 2.03744 0.00002 0.00000 -0.00197 -0.00184 2.03559 A26 1.71061 0.00021 0.00000 0.00267 0.00285 1.71346 A27 1.71624 0.00007 0.00000 0.00683 0.00681 1.72305 A28 1.63666 -0.00037 0.00000 -0.01630 -0.01645 1.62021 A29 2.07906 -0.00030 0.00000 -0.00232 -0.00234 2.07672 A30 2.09744 0.00025 0.00000 0.00910 0.00889 2.10633 A31 2.03606 0.00008 0.00000 -0.00409 -0.00387 2.03218 A32 2.07462 0.00064 0.00000 0.00393 0.00378 2.07841 A33 2.09671 -0.00079 0.00000 -0.00771 -0.00766 2.08905 A34 2.08500 0.00014 0.00000 0.00138 0.00143 2.08643 A35 2.07459 -0.00024 0.00000 -0.00401 -0.00421 2.07037 A36 2.09661 0.00006 0.00000 -0.00009 -0.00012 2.09649 A37 2.08662 0.00014 0.00000 -0.00101 -0.00103 2.08559 A38 1.93510 -0.00021 0.00000 -0.00330 -0.00303 1.93207 A39 1.85886 0.00040 0.00000 0.00151 0.00173 1.86059 A40 1.96486 -0.00044 0.00000 -0.00086 -0.00168 1.96318 A41 1.86341 -0.00006 0.00000 0.00232 0.00219 1.86561 A42 1.93989 0.00039 0.00000 -0.00098 -0.00072 1.93917 A43 1.89659 -0.00005 0.00000 0.00176 0.00196 1.89855 A44 1.96132 0.00047 0.00000 -0.00134 -0.00214 1.95918 A45 1.86681 -0.00025 0.00000 0.00411 0.00435 1.87116 A46 1.93218 -0.00023 0.00000 -0.00539 -0.00514 1.92704 A47 1.89853 -0.00010 0.00000 0.00056 0.00077 1.89930 A48 1.93887 -0.00006 0.00000 0.00094 0.00118 1.94005 A49 1.86160 0.00016 0.00000 0.00152 0.00141 1.86300 D1 -0.07656 -0.00018 0.00000 -0.01835 -0.01833 -0.09489 D2 -2.83179 -0.00019 0.00000 -0.03128 -0.03129 -2.86308 D3 1.84762 -0.00011 0.00000 -0.02555 -0.02558 1.82204 D4 3.07645 -0.00012 0.00000 -0.02751 -0.02750 3.04895 D5 0.32122 -0.00013 0.00000 -0.04044 -0.04046 0.28077 D6 -1.28255 -0.00005 0.00000 -0.03471 -0.03475 -1.31730 D7 0.12405 0.00032 0.00000 0.03810 0.03805 0.16211 D8 -3.02772 0.00027 0.00000 0.04627 0.04623 -2.98149 D9 0.00389 -0.00003 0.00000 -0.00681 -0.00679 -0.00290 D10 -2.73303 -0.00003 0.00000 0.00958 0.00957 -2.72346 D11 1.76322 0.00000 0.00000 -0.01050 -0.01044 1.75278 D12 2.72582 0.00012 0.00000 0.01008 0.01008 2.73590 D13 -0.01110 0.00012 0.00000 0.02647 0.02644 0.01534 D14 -1.79803 0.00015 0.00000 0.00639 0.00643 -1.79160 D15 -1.76215 0.00027 0.00000 -0.00311 -0.00318 -1.76533 D16 1.78412 0.00028 0.00000 0.01328 0.01318 1.79729 D17 -0.00282 0.00030 0.00000 -0.00679 -0.00683 -0.00965 D18 -0.95192 0.00051 0.00000 0.00833 0.00837 -0.94355 D19 1.16259 0.00028 0.00000 0.00832 0.00843 1.17101 D20 -3.06720 0.00030 0.00000 0.00192 0.00217 -3.06503 D21 0.98183 0.00026 0.00000 0.00620 0.00623 0.98806 D22 3.09633 0.00002 0.00000 0.00620 0.00628 3.10261 D23 -1.13345 0.00005 0.00000 -0.00021 0.00003 -1.13342 D24 -3.05220 0.00018 0.00000 0.00071 0.00068 -3.05152 D25 -0.93769 -0.00006 0.00000 0.00070 0.00073 -0.93697 D26 1.11571 -0.00004 0.00000 -0.00570 -0.00553 1.11018 D27 0.07014 0.00023 0.00000 0.02963 0.02963 0.09977 D28 -3.08128 0.00003 0.00000 0.02719 0.02720 -3.05408 D29 2.83860 0.00023 0.00000 0.01397 0.01393 2.85253 D30 -0.31282 0.00003 0.00000 0.01154 0.01149 -0.30132 D31 -1.85220 0.00048 0.00000 0.02568 0.02572 -1.82649 D32 1.27957 0.00028 0.00000 0.02324 0.02329 1.30285 D33 -0.98123 0.00058 0.00000 0.00670 0.00667 -0.97456 D34 -3.09504 0.00014 0.00000 0.00152 0.00149 -3.09355 D35 1.13259 0.00007 0.00000 -0.00033 -0.00056 1.13203 D36 0.95126 0.00022 0.00000 0.00207 0.00198 0.95324 D37 -1.16255 -0.00022 0.00000 -0.00311 -0.00319 -1.16574 D38 3.06508 -0.00029 0.00000 -0.00496 -0.00525 3.05983 D39 3.05418 0.00044 0.00000 0.00299 0.00296 3.05714 D40 0.94037 -0.00001 0.00000 -0.00219 -0.00222 0.93815 D41 -1.11518 -0.00007 0.00000 -0.00405 -0.00427 -1.11945 D42 -0.12174 -0.00035 0.00000 -0.04217 -0.04216 -0.16390 D43 3.02860 -0.00017 0.00000 -0.03999 -0.03998 2.98863 D44 1.13210 0.00011 0.00000 0.01276 0.01269 1.14479 D45 -1.76839 0.00029 0.00000 0.03673 0.03665 -1.73174 D46 2.94763 -0.00004 0.00000 0.01320 0.01325 2.96087 D47 0.04713 0.00014 0.00000 0.03718 0.03721 0.08434 D48 -0.60279 0.00018 0.00000 -0.00695 -0.00686 -0.60965 D49 2.77990 0.00036 0.00000 0.01703 0.01711 2.79700 D50 0.99444 -0.00003 0.00000 0.04194 0.04190 1.03634 D51 3.01525 0.00002 0.00000 0.04384 0.04393 3.05917 D52 -1.19108 -0.00004 0.00000 0.04647 0.04647 -1.14460 D53 2.76713 -0.00046 0.00000 0.05023 0.05010 2.81723 D54 -1.49525 -0.00042 0.00000 0.05214 0.05212 -1.44312 D55 0.58161 -0.00047 0.00000 0.05476 0.05467 0.63628 D56 -0.77377 -0.00012 0.00000 0.03228 0.03225 -0.74152 D57 1.24704 -0.00008 0.00000 0.03419 0.03428 1.28132 D58 -2.95928 -0.00013 0.00000 0.03681 0.03682 -2.92246 D59 -1.12990 0.00006 0.00000 0.01319 0.01323 -1.11667 D60 1.76358 0.00002 0.00000 0.00251 0.00259 1.76617 D61 -2.94918 -0.00006 0.00000 0.00418 0.00414 -2.94504 D62 -0.05571 -0.00011 0.00000 -0.00651 -0.00650 -0.06221 D63 0.60028 -0.00019 0.00000 -0.00227 -0.00239 0.59788 D64 -2.78943 -0.00024 0.00000 -0.01296 -0.01304 -2.80247 D65 1.22140 0.00008 0.00000 0.04549 0.04547 1.26687 D66 -2.97949 0.00006 0.00000 0.04805 0.04797 -2.93152 D67 -0.95784 -0.00001 0.00000 0.04938 0.04941 -0.90842 D68 -0.55065 0.00001 0.00000 0.05057 0.05060 -0.50005 D69 1.53164 0.00000 0.00000 0.05313 0.05310 1.58474 D70 -2.72989 -0.00008 0.00000 0.05446 0.05454 -2.67535 D71 2.98910 -0.00002 0.00000 0.04397 0.04398 3.03308 D72 -1.21179 -0.00003 0.00000 0.04653 0.04648 -1.16531 D73 0.80986 -0.00011 0.00000 0.04786 0.04792 0.85779 D74 -0.00522 -0.00003 0.00000 -0.01853 -0.01854 -0.02376 D75 2.89668 -0.00023 0.00000 -0.04223 -0.04222 2.85446 D76 -2.90039 0.00015 0.00000 -0.00660 -0.00660 -2.90699 D77 0.00151 -0.00005 0.00000 -0.03030 -0.03028 -0.02876 D78 -0.01936 -0.00023 0.00000 -0.07299 -0.07296 -0.09233 D79 -2.08304 -0.00013 0.00000 -0.07764 -0.07756 -2.16060 D80 2.15620 -0.00023 0.00000 -0.08038 -0.08043 2.07577 D81 -2.20226 0.00009 0.00000 -0.06718 -0.06711 -2.26938 D82 2.01725 0.00019 0.00000 -0.07184 -0.07171 1.94554 D83 -0.02670 0.00009 0.00000 -0.07458 -0.07458 -0.10128 D84 2.03535 -0.00003 0.00000 -0.07050 -0.07056 1.96478 D85 -0.02833 0.00007 0.00000 -0.07516 -0.07516 -0.10349 D86 -2.07228 -0.00003 0.00000 -0.07790 -0.07803 -2.15031 Item Value Threshold Converged? Maximum Force 0.004648 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.120318 0.001800 NO RMS Displacement 0.024925 0.001200 NO Predicted change in Energy=-1.376255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337811 1.160094 0.077504 2 6 0 0.276071 0.711689 -0.851096 3 6 0 0.266105 -0.660668 -0.860193 4 6 0 1.325603 -1.133400 0.060765 5 8 0 1.836269 0.005495 0.681812 6 1 0 -0.089261 1.358750 -1.613836 7 1 0 -0.096691 -1.293123 -1.636959 8 8 0 1.753893 2.247408 0.331744 9 8 0 1.724329 -2.230128 0.303297 10 6 0 -1.395666 -1.342055 0.448630 11 6 0 -1.402396 1.376247 0.461393 12 6 0 -1.035028 0.713029 1.597184 13 6 0 -1.015790 -0.683516 1.591765 14 1 0 -1.229275 -2.400163 0.368790 15 1 0 -1.244073 2.437004 0.403774 16 1 0 -0.544377 1.245368 2.387807 17 1 0 -0.487839 -1.207132 2.364059 18 6 0 -2.497935 -0.760309 -0.414905 19 1 0 -2.467839 -1.183612 -1.409807 20 1 0 -3.437488 -1.069992 0.031243 21 6 0 -2.455866 0.799001 -0.466069 22 1 0 -3.416078 1.185900 -0.141463 23 1 0 -2.303108 1.152426 -1.476781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480087 0.000000 3 C 2.311495 1.372423 0.000000 4 C 2.293588 2.310272 1.481275 0.000000 5 O 1.395259 2.298420 2.299341 1.394116 0.000000 6 H 2.221853 1.064861 2.184562 3.319177 3.287699 7 H 3.318954 2.185361 1.065357 2.220518 3.286250 8 O 1.191643 2.437520 3.477231 3.418585 2.270574 9 O 3.419647 3.476257 2.437895 1.191897 2.270201 10 C 3.724297 2.949891 2.222338 2.756680 3.509369 11 C 2.775397 2.231931 2.946100 3.728379 3.523705 12 C 2.853010 2.777239 3.101402 3.367857 3.095620 13 C 3.351318 3.095653 2.766925 2.833458 3.071969 14 H 4.398888 3.665762 2.602384 2.868270 3.909314 15 H 2.898807 2.619589 3.670671 4.412332 3.934216 16 H 2.981175 3.383554 3.852189 3.817131 3.180437 17 H 3.763655 3.821341 3.356017 2.932435 3.114787 18 C 4.317796 3.170512 2.801450 3.871033 4.535920 19 H 4.710417 3.381325 2.837251 4.068821 4.930942 20 H 5.270570 4.212295 3.831293 4.763605 5.421479 21 C 3.849396 2.760316 3.113695 4.279163 4.513281 22 H 4.759000 3.789514 4.181490 5.282385 5.445942 23 H 3.958807 2.690333 3.204426 4.555940 4.807225 6 7 8 9 10 6 H 0.000000 7 H 2.651984 0.000000 8 O 2.823511 4.453741 0.000000 9 O 4.454723 2.821115 4.477724 0.000000 10 C 3.640715 2.457522 4.776780 3.247178 0.000000 11 C 2.455851 3.637785 3.276872 4.775704 2.718340 12 C 3.409117 3.919796 3.425454 4.236787 2.381723 13 C 3.912184 3.411894 4.224821 3.400060 1.372857 14 H 4.399985 2.555644 5.522733 2.959220 1.074082 15 H 2.562610 4.403967 3.004819 5.532055 3.782364 16 H 4.029036 4.779445 3.242456 4.644489 3.343629 17 H 4.750396 4.021011 4.592332 3.191699 2.123963 18 C 3.424844 2.746503 5.261358 4.528100 1.516284 19 H 3.487530 2.384519 5.712085 4.648031 2.151383 20 H 4.451483 3.740804 6.168134 5.297574 2.101730 21 C 2.689146 3.363580 4.522882 5.219347 2.558285 22 H 3.642179 4.404588 5.298993 6.187960 3.289503 23 H 2.227660 3.297672 4.574823 5.552531 3.279191 11 12 13 14 15 11 C 0.000000 12 C 1.365591 0.000000 13 C 2.381140 1.396688 0.000000 14 H 3.781510 3.352409 2.118518 0.000000 15 H 1.074054 2.107135 3.346802 4.837316 0.000000 16 H 2.112912 1.072011 2.139278 4.223199 2.417842 17 H 3.336225 2.138815 1.072075 2.440112 4.206464 18 C 2.555968 2.891249 2.495871 2.216482 3.530611 19 H 3.345061 3.833039 3.371642 2.485446 4.230312 20 H 3.211030 3.376855 2.906753 2.599903 4.153176 21 C 1.517629 2.506628 2.916566 3.526495 2.215428 22 H 2.110588 2.985950 3.501453 4.231112 2.565180 23 H 2.148929 3.354155 3.800506 4.144893 2.511609 16 17 18 19 20 16 H 0.000000 17 H 2.453267 0.000000 18 C 3.961606 3.458724 0.000000 19 H 4.901175 4.261809 1.081629 0.000000 20 H 4.391398 3.763146 1.085225 1.740619 0.000000 21 C 3.463761 3.988399 1.560716 2.195800 2.168879 22 H 3.827193 4.536389 2.169214 2.849990 2.262595 23 H 4.246976 4.859502 2.196382 2.342797 2.915493 21 22 23 21 C 0.000000 22 H 1.084927 0.000000 23 H 1.081565 1.738648 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.463209 1.139823 -0.214712 2 6 0 0.351144 0.692275 -1.082855 3 6 0 0.337018 -0.680066 -1.088043 4 6 0 1.443958 -1.153660 -0.225160 5 8 0 1.990828 -0.014785 0.364294 6 1 0 -0.053560 1.338611 -1.826086 7 1 0 -0.069349 -1.313277 -1.842294 8 8 0 1.895467 2.226543 0.013774 9 8 0 1.852392 -2.250946 -0.002084 10 6 0 -1.252619 -1.353780 0.311225 11 6 0 -1.251356 1.364553 0.317699 12 6 0 -0.824290 0.702910 1.433352 13 6 0 -0.809121 -0.693693 1.430300 14 1 0 -1.093674 -2.412531 0.225002 15 1 0 -1.093574 2.424726 0.248931 16 1 0 -0.289771 1.235679 2.194702 17 1 0 -0.241188 -1.217019 2.173890 18 6 0 -2.398837 -0.770919 -0.492253 19 1 0 -2.424252 -1.196584 -1.486277 20 1 0 -3.313451 -1.076938 0.005288 21 6 0 -2.355446 0.788145 -0.549444 22 1 0 -3.295458 1.178484 -0.173837 23 1 0 -2.257163 1.138823 -1.567849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377927 0.8960891 0.6731913 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0795990051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001454 -0.000730 0.000860 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610099192 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0019 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 0.000399098 -0.000202849 -0.001102438 2 6 -0.000281395 -0.001792016 0.000857774 3 6 -0.000145182 0.001911369 0.000013435 4 6 -0.000063921 -0.000410347 0.000057652 5 8 0.000133593 0.000032766 -0.000744751 6 1 0.000943780 0.000082351 -0.000045202 7 1 -0.000093340 0.000125015 -0.000122962 8 8 -0.000345183 0.000048527 0.000729719 9 8 -0.000093717 0.000271398 0.000175759 10 6 0.000211665 0.000556637 0.002522967 11 6 -0.002084965 0.002717232 -0.004586579 12 6 0.002180421 -0.002894148 0.004381194 13 6 0.000426139 -0.000423252 -0.001866776 14 1 0.000442168 0.000184326 0.000397402 15 1 0.000014390 0.000111074 -0.000390266 16 1 0.000281995 -0.000367577 0.000432245 17 1 -0.000908148 -0.000107244 0.000601506 18 6 0.000014877 0.000644795 -0.000706745 19 1 0.000139595 0.000299873 -0.000286070 20 1 0.000077214 -0.000012720 -0.000322494 21 6 -0.000474239 -0.000521720 -0.000186351 22 1 0.000030139 -0.000173545 0.000223211 23 1 -0.000804984 -0.000079944 -0.000032229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586579 RMS 0.001153866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005430832 RMS 0.000545883 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 20 21 22 23 33 43 44 45 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 --- -0.08470 0.00134 0.00572 0.01056 0.01579 Eigenvalues --- 0.01651 0.01918 0.02047 0.02361 0.02743 Eigenvalues --- 0.02827 0.03113 0.03514 0.03720 0.04513 Eigenvalues --- 0.04875 0.05101 0.05296 0.06219 0.06694 Eigenvalues --- 0.07084 0.07232 0.07512 0.07880 0.08349 Eigenvalues --- 0.08921 0.09120 0.09902 0.11269 0.11634 Eigenvalues --- 0.11962 0.13164 0.13717 0.14537 0.15511 Eigenvalues --- 0.15963 0.20587 0.20836 0.24612 0.24982 Eigenvalues --- 0.25640 0.26417 0.27856 0.29368 0.30266 Eigenvalues --- 0.35515 0.35524 0.35785 0.35801 0.35805 Eigenvalues --- 0.35829 0.35993 0.36040 0.36202 0.37101 Eigenvalues --- 0.37126 0.41584 0.43082 0.46178 0.58451 Eigenvalues --- 0.65929 1.10364 1.147421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.55896 0.48352 0.26618 -0.17361 -0.15335 D64 D2 D12 D29 D10 1 -0.15059 -0.14257 0.14196 0.12693 -0.12462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00353 -0.00740 -0.00024 -0.08470 2 R2 0.06757 0.03115 0.00057 0.00134 3 R3 -0.00044 0.00342 -0.00088 0.00572 4 R4 0.01713 -0.17361 -0.00029 0.01056 5 R5 0.00327 -0.00357 -0.00042 0.01579 6 R6 -0.34203 0.55896 -0.00064 0.01651 7 R7 0.00324 -0.00468 0.00025 0.01918 8 R8 0.00317 -0.00266 -0.00011 0.02047 9 R9 -0.33348 0.48352 -0.00013 0.02361 10 R10 0.06791 0.02055 0.00044 0.02743 11 R11 -0.00049 0.00366 -0.00032 0.02827 12 R12 0.02521 -0.09129 0.00037 0.03113 13 R13 0.00110 -0.00314 0.00026 0.03514 14 R14 0.00848 0.00875 -0.00025 0.03720 15 R15 0.02707 -0.11804 -0.00001 0.04513 16 R16 0.00110 -0.00349 -0.00020 0.04875 17 R17 0.00990 0.01181 -0.00011 0.05101 18 R18 -0.25512 0.26618 -0.00024 0.05296 19 R19 -0.00020 0.00488 0.00033 0.06219 20 R20 -0.00021 0.00634 -0.00011 0.06694 21 R21 0.00047 0.00332 -0.00008 0.07084 22 R22 -0.00070 0.00221 0.00025 0.07232 23 R23 -0.25880 -0.00957 0.00018 0.07512 24 R24 -0.00064 0.00400 -0.00016 0.07880 25 R25 0.00048 0.00101 -0.00019 0.08349 26 A1 -0.07033 -0.01542 0.00024 0.08921 27 A2 0.00752 0.01030 0.00017 0.09120 28 A3 0.06260 0.00503 0.00016 0.09902 29 A4 0.02967 0.03250 0.00024 0.11269 30 A5 -0.13662 0.00278 -0.00001 0.11634 31 A6 0.06890 -0.06220 0.00018 0.11962 32 A7 0.05114 0.02176 0.00036 0.13164 33 A8 0.02254 -0.00426 0.00062 0.13717 34 A9 0.03064 -0.07460 -0.00007 0.14537 35 A10 0.03007 0.03017 -0.00008 0.15511 36 A11 0.05032 0.02173 0.00042 0.15963 37 A12 0.02840 0.01313 0.00034 0.20587 38 A13 -0.13790 -0.00600 0.00019 0.20836 39 A14 0.06678 -0.04997 0.00098 0.24612 40 A15 0.02437 -0.07233 -0.00002 0.24982 41 A16 -0.07076 -0.01310 -0.00028 0.25640 42 A17 0.00730 0.00239 -0.00056 0.26417 43 A18 0.06230 0.01039 0.00097 0.27856 44 A19 0.04447 -0.03544 -0.00008 0.29368 45 A20 0.01398 -0.03708 -0.00019 0.30266 46 A21 0.04895 -0.02445 0.00020 0.35515 47 A22 0.02926 -0.06588 0.00002 0.35524 48 A23 0.05118 0.00271 0.00026 0.35785 49 A24 -0.15512 0.02570 0.00001 0.35801 50 A25 0.06477 0.02494 -0.00006 0.35805 51 A26 0.01429 -0.05129 -0.00019 0.35829 52 A27 0.03979 -0.00991 0.00052 0.35993 53 A28 0.04023 -0.08208 0.00017 0.36040 54 A29 0.05297 0.00319 0.00118 0.36202 55 A30 -0.15775 0.03362 -0.00009 0.37101 56 A31 0.06671 0.01960 0.00001 0.37126 57 A32 0.05444 0.00535 -0.00378 0.41584 58 A33 -0.00816 0.00865 -0.00424 0.43082 59 A34 -0.04451 -0.01292 0.00252 0.46178 60 A35 0.05468 -0.00001 0.00024 0.58451 61 A36 -0.00969 0.01175 -0.00088 0.65929 62 A37 -0.04336 -0.01381 -0.00023 1.10364 63 A38 -0.00368 0.00358 -0.00024 1.14742 64 A39 0.00345 -0.01015 0.000001000.00000 65 A40 0.04998 0.03319 0.000001000.00000 66 A41 0.00067 -0.00413 0.000001000.00000 67 A42 -0.04131 -0.01748 0.000001000.00000 68 A43 -0.00974 -0.00682 0.000001000.00000 69 A44 0.05192 0.03376 0.000001000.00000 70 A45 -0.00063 -0.01772 0.000001000.00000 71 A46 -0.00132 0.01067 0.000001000.00000 72 A47 -0.00988 -0.01066 0.000001000.00000 73 A48 -0.04248 -0.01380 0.000001000.00000 74 A49 0.00125 -0.00479 0.000001000.00000 75 D1 -0.11523 0.00292 0.000001000.00000 76 D2 0.00479 -0.14257 0.000001000.00000 77 D3 -0.05893 -0.01856 0.000001000.00000 78 D4 -0.00503 0.05031 0.000001000.00000 79 D5 0.11499 -0.09517 0.000001000.00000 80 D6 0.05128 0.02884 0.000001000.00000 81 D7 0.19731 0.00045 0.000001000.00000 82 D8 0.09911 -0.04175 0.000001000.00000 83 D9 0.00032 -0.01001 0.000001000.00000 84 D10 0.18111 -0.12462 0.000001000.00000 85 D11 0.09811 -0.04914 0.000001000.00000 86 D12 -0.18121 0.14196 0.000001000.00000 87 D13 -0.00042 0.02735 0.000001000.00000 88 D14 -0.08342 0.10283 0.000001000.00000 89 D15 -0.09695 0.04894 0.000001000.00000 90 D16 0.08384 -0.06567 0.000001000.00000 91 D17 0.00084 0.00981 0.000001000.00000 92 D18 -0.13903 0.00096 0.000001000.00000 93 D19 -0.06951 -0.01194 0.000001000.00000 94 D20 0.01191 -0.00953 0.000001000.00000 95 D21 -0.07787 0.01226 0.000001000.00000 96 D22 -0.00836 -0.00064 0.000001000.00000 97 D23 0.07307 0.00176 0.000001000.00000 98 D24 -0.00635 0.00608 0.000001000.00000 99 D25 0.06317 -0.00682 0.000001000.00000 100 D26 0.14459 -0.00441 0.000001000.00000 101 D27 0.11454 0.01394 0.000001000.00000 102 D28 0.00444 -0.01668 0.000001000.00000 103 D29 -0.00209 0.12693 0.000001000.00000 104 D30 -0.11219 0.09631 0.000001000.00000 105 D31 0.05327 0.01264 0.000001000.00000 106 D32 -0.05682 -0.01798 0.000001000.00000 107 D33 0.07665 -0.02083 0.000001000.00000 108 D34 0.00766 -0.00818 0.000001000.00000 109 D35 -0.07373 -0.01550 0.000001000.00000 110 D36 0.13923 -0.00457 0.000001000.00000 111 D37 0.07024 0.00807 0.000001000.00000 112 D38 -0.01115 0.00075 0.000001000.00000 113 D39 0.00505 -0.01792 0.000001000.00000 114 D40 -0.06394 -0.00528 0.000001000.00000 115 D41 -0.14533 -0.01260 0.000001000.00000 116 D42 -0.19707 -0.00635 0.000001000.00000 117 D43 -0.09848 0.02102 0.000001000.00000 118 D44 -0.06884 0.01504 0.000001000.00000 119 D45 -0.06921 0.02590 0.000001000.00000 120 D46 0.01217 -0.03596 0.000001000.00000 121 D47 0.01180 -0.02510 0.000001000.00000 122 D48 -0.07359 0.10832 0.000001000.00000 123 D49 -0.07395 0.11918 0.000001000.00000 124 D50 0.03533 -0.02093 0.000001000.00000 125 D51 0.03617 -0.02972 0.000001000.00000 126 D52 0.05505 -0.02558 0.000001000.00000 127 D53 0.03601 -0.09804 0.000001000.00000 128 D54 0.03685 -0.10682 0.000001000.00000 129 D55 0.05573 -0.10268 0.000001000.00000 130 D56 -0.04868 0.03691 0.000001000.00000 131 D57 -0.04784 0.02813 0.000001000.00000 132 D58 -0.02896 0.03227 0.000001000.00000 133 D59 0.05731 -0.03200 0.000001000.00000 134 D60 0.05835 -0.02924 0.000001000.00000 135 D61 -0.01399 0.01009 0.000001000.00000 136 D62 -0.01294 0.01285 0.000001000.00000 137 D63 0.07742 -0.15335 0.000001000.00000 138 D64 0.07847 -0.15059 0.000001000.00000 139 D65 -0.05740 0.01844 0.000001000.00000 140 D66 -0.03949 0.01371 0.000001000.00000 141 D67 -0.03905 0.00362 0.000001000.00000 142 D68 -0.07237 0.12350 0.000001000.00000 143 D69 -0.05446 0.11877 0.000001000.00000 144 D70 -0.05402 0.10868 0.000001000.00000 145 D71 0.01814 -0.03221 0.000001000.00000 146 D72 0.03605 -0.03694 0.000001000.00000 147 D73 0.03649 -0.04703 0.000001000.00000 148 D74 0.00505 0.02661 0.000001000.00000 149 D75 0.01051 0.01976 0.000001000.00000 150 D76 -0.00143 0.02062 0.000001000.00000 151 D77 0.00403 0.01377 0.000001000.00000 152 D78 0.00674 -0.00920 0.000001000.00000 153 D79 -0.01772 -0.00086 0.000001000.00000 154 D80 0.01155 0.01955 0.000001000.00000 155 D81 0.00564 -0.02556 0.000001000.00000 156 D82 -0.01883 -0.01723 0.000001000.00000 157 D83 0.01045 0.00318 0.000001000.00000 158 D84 0.03487 -0.00616 0.000001000.00000 159 D85 0.01040 0.00217 0.000001000.00000 160 D86 0.03968 0.02258 0.000001000.00000 RFO step: Lambda0=6.878530203D-07 Lambda=-4.88726015D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02522902 RMS(Int)= 0.00051323 Iteration 2 RMS(Cart)= 0.00060689 RMS(Int)= 0.00014724 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79696 -0.00028 0.00000 0.00223 0.00221 2.79917 R2 2.63666 -0.00032 0.00000 -0.00252 -0.00245 2.63421 R3 2.25188 0.00008 0.00000 0.00025 0.00025 2.25213 R4 2.59350 -0.00123 0.00000 -0.00342 -0.00350 2.59000 R5 2.01230 -0.00024 0.00000 0.00063 0.00063 2.01292 R6 4.21774 0.00036 0.00000 -0.00476 -0.00475 4.21299 R7 2.79920 -0.00009 0.00000 -0.00087 -0.00090 2.79830 R8 2.01323 0.00005 0.00000 -0.00062 -0.00062 2.01261 R9 4.19961 0.00032 0.00000 0.01923 0.01922 4.21883 R10 2.63450 -0.00040 0.00000 0.00034 0.00040 2.63490 R11 2.25236 -0.00025 0.00000 -0.00018 -0.00018 2.25218 R12 2.59432 -0.00143 0.00000 -0.00319 -0.00321 2.59111 R13 2.02972 -0.00014 0.00000 -0.00011 -0.00011 2.02961 R14 2.86536 0.00112 0.00000 0.00248 0.00249 2.86785 R15 2.58059 0.00543 0.00000 0.00897 0.00896 2.58956 R16 2.02967 0.00013 0.00000 -0.00004 -0.00004 2.02963 R17 2.86790 0.00044 0.00000 0.00012 0.00014 2.86805 R18 2.63936 -0.00085 0.00000 -0.00049 -0.00053 2.63883 R19 2.02581 0.00027 0.00000 0.00022 0.00022 2.02603 R20 2.02593 0.00004 0.00000 0.00019 0.00019 2.02612 R21 2.04398 0.00015 0.00000 -0.00005 -0.00005 2.04394 R22 2.05078 -0.00020 0.00000 -0.00034 -0.00034 2.05044 R23 2.94933 -0.00073 0.00000 -0.00133 -0.00129 2.94803 R24 2.05022 -0.00002 0.00000 0.00009 0.00009 2.05030 R25 2.04386 -0.00011 0.00000 0.00026 0.00026 2.04412 A1 1.85178 -0.00008 0.00000 0.00090 0.00080 1.85259 A2 2.29264 0.00030 0.00000 -0.00085 -0.00082 2.29182 A3 2.13876 -0.00022 0.00000 -0.00006 -0.00003 2.13874 A4 1.88842 0.00006 0.00000 -0.00102 -0.00100 1.88742 A5 2.10762 -0.00025 0.00000 -0.00488 -0.00485 2.10277 A6 1.65120 0.00035 0.00000 0.00063 0.00071 1.65191 A7 2.21477 0.00014 0.00000 0.00068 0.00053 2.21530 A8 1.87148 -0.00014 0.00000 0.00635 0.00627 1.87775 A9 1.55307 -0.00008 0.00000 0.00494 0.00495 1.55802 A10 1.88579 0.00025 0.00000 0.00223 0.00227 1.88805 A11 2.21546 -0.00023 0.00000 0.00004 -0.00008 2.21539 A12 1.88401 0.00042 0.00000 -0.00540 -0.00548 1.87853 A13 2.10300 -0.00006 0.00000 0.00072 0.00077 2.10377 A14 1.64168 -0.00039 0.00000 0.00335 0.00342 1.64511 A15 1.56354 0.00003 0.00000 -0.00425 -0.00423 1.55931 A16 1.85277 -0.00025 0.00000 -0.00032 -0.00043 1.85234 A17 2.29088 0.00030 0.00000 0.00135 0.00140 2.29228 A18 2.13947 -0.00005 0.00000 -0.00101 -0.00096 2.13851 A19 1.93074 0.00004 0.00000 0.00133 0.00131 1.93204 A20 1.70763 0.00042 0.00000 0.00160 0.00181 1.70944 A21 1.71371 0.00010 0.00000 0.00216 0.00217 1.71589 A22 1.66147 -0.00053 0.00000 -0.02110 -0.02123 1.64023 A23 2.08470 -0.00063 0.00000 -0.00440 -0.00444 2.08026 A24 2.08441 0.00059 0.00000 0.01093 0.01064 2.09505 A25 2.03559 0.00004 0.00000 0.00067 0.00083 2.03643 A26 1.71346 -0.00051 0.00000 -0.00404 -0.00384 1.70962 A27 1.72305 0.00004 0.00000 -0.00576 -0.00575 1.71730 A28 1.62021 0.00040 0.00000 0.01691 0.01672 1.63693 A29 2.07672 0.00030 0.00000 0.00307 0.00304 2.07975 A30 2.10633 -0.00025 0.00000 -0.00796 -0.00818 2.09815 A31 2.03218 -0.00002 0.00000 0.00211 0.00234 2.03452 A32 2.07841 -0.00075 0.00000 -0.00274 -0.00291 2.07550 A33 2.08905 0.00099 0.00000 0.00463 0.00471 2.09376 A34 2.08643 -0.00021 0.00000 -0.00073 -0.00064 2.08579 A35 2.07037 0.00032 0.00000 0.00402 0.00382 2.07419 A36 2.09649 -0.00003 0.00000 -0.00131 -0.00125 2.09524 A37 2.08559 -0.00022 0.00000 0.00032 0.00040 2.08599 A38 1.93207 0.00027 0.00000 -0.00116 -0.00085 1.93122 A39 1.86059 -0.00042 0.00000 0.00412 0.00436 1.86495 A40 1.96318 0.00059 0.00000 0.00083 -0.00008 1.96310 A41 1.86561 0.00010 0.00000 -0.00203 -0.00216 1.86344 A42 1.93917 -0.00055 0.00000 -0.00166 -0.00140 1.93777 A43 1.89855 -0.00002 0.00000 0.00001 0.00028 1.89883 A44 1.95918 -0.00048 0.00000 0.00474 0.00385 1.96304 A45 1.87116 0.00030 0.00000 -0.00582 -0.00555 1.86562 A46 1.92704 0.00033 0.00000 0.00299 0.00326 1.93031 A47 1.89930 0.00011 0.00000 -0.00131 -0.00105 1.89825 A48 1.94005 -0.00006 0.00000 -0.00149 -0.00125 1.93880 A49 1.86300 -0.00017 0.00000 0.00042 0.00029 1.86329 D1 -0.09489 0.00006 0.00000 0.00852 0.00853 -0.08637 D2 -2.86308 0.00016 0.00000 0.02103 0.02103 -2.84205 D3 1.82204 0.00006 0.00000 0.01536 0.01532 1.83736 D4 3.04895 0.00031 0.00000 0.01610 0.01611 3.06506 D5 0.28077 0.00041 0.00000 0.02861 0.02861 0.30938 D6 -1.31730 0.00031 0.00000 0.02294 0.02290 -1.29440 D7 0.16211 -0.00009 0.00000 -0.01598 -0.01600 0.14611 D8 -2.98149 -0.00031 0.00000 -0.02273 -0.02276 -3.00425 D9 -0.00290 -0.00001 0.00000 0.00155 0.00155 -0.00135 D10 -2.72346 0.00009 0.00000 -0.00628 -0.00629 -2.72975 D11 1.75278 -0.00019 0.00000 0.00405 0.00411 1.75690 D12 2.73590 -0.00022 0.00000 -0.01351 -0.01350 2.72240 D13 0.01534 -0.00013 0.00000 -0.02134 -0.02135 -0.00601 D14 -1.79160 -0.00040 0.00000 -0.01100 -0.01094 -1.80254 D15 -1.76533 -0.00037 0.00000 -0.00128 -0.00134 -1.76667 D16 1.79729 -0.00027 0.00000 -0.00910 -0.00919 1.78811 D17 -0.00965 -0.00055 0.00000 0.00123 0.00122 -0.00843 D18 -0.94355 -0.00023 0.00000 0.00000 0.00001 -0.94353 D19 1.17101 -0.00004 0.00000 0.00063 0.00070 1.17171 D20 -3.06503 0.00002 0.00000 0.00536 0.00560 -3.05943 D21 0.98806 -0.00007 0.00000 0.00043 0.00049 0.98855 D22 3.10261 0.00012 0.00000 0.00106 0.00118 3.10379 D23 -1.13342 0.00018 0.00000 0.00579 0.00608 -1.12735 D24 -3.05152 0.00002 0.00000 0.00447 0.00444 -3.04709 D25 -0.93697 0.00021 0.00000 0.00510 0.00512 -0.93184 D26 1.11018 0.00027 0.00000 0.00982 0.01002 1.12020 D27 0.09977 -0.00005 0.00000 -0.01121 -0.01121 0.08855 D28 -3.05408 0.00007 0.00000 -0.01016 -0.01016 -3.06425 D29 2.85253 -0.00020 0.00000 -0.00421 -0.00424 2.84829 D30 -0.30132 -0.00008 0.00000 -0.00316 -0.00319 -0.30451 D31 -1.82649 -0.00040 0.00000 -0.00712 -0.00707 -1.83356 D32 1.30285 -0.00028 0.00000 -0.00607 -0.00602 1.29683 D33 -0.97456 -0.00048 0.00000 0.00063 0.00056 -0.97399 D34 -3.09355 0.00004 0.00000 0.00426 0.00418 -3.08937 D35 1.13203 0.00009 0.00000 0.00764 0.00734 1.13937 D36 0.95324 -0.00028 0.00000 0.00320 0.00317 0.95641 D37 -1.16574 0.00024 0.00000 0.00683 0.00678 -1.15896 D38 3.05983 0.00029 0.00000 0.01020 0.00995 3.06978 D39 3.05714 -0.00035 0.00000 0.00370 0.00372 3.06086 D40 0.93815 0.00017 0.00000 0.00734 0.00733 0.94548 D41 -1.11945 0.00022 0.00000 0.01071 0.01049 -1.10896 D42 -0.16390 0.00010 0.00000 0.01700 0.01701 -0.14689 D43 2.98863 0.00000 0.00000 0.01604 0.01605 3.00468 D44 1.14479 -0.00025 0.00000 -0.01268 -0.01271 1.13208 D45 -1.73174 -0.00053 0.00000 -0.02560 -0.02567 -1.75741 D46 2.96087 -0.00005 0.00000 -0.01038 -0.01029 2.95058 D47 0.08434 -0.00033 0.00000 -0.02330 -0.02325 0.06109 D48 -0.60965 -0.00001 0.00000 0.00845 0.00861 -0.60103 D49 2.79700 -0.00030 0.00000 -0.00446 -0.00435 2.79266 D50 1.03634 -0.00017 0.00000 -0.05322 -0.05323 0.98311 D51 3.05917 -0.00015 0.00000 -0.05389 -0.05377 3.00540 D52 -1.14460 -0.00010 0.00000 -0.05077 -0.05068 -1.19528 D53 2.81723 0.00012 0.00000 -0.06160 -0.06172 2.75551 D54 -1.44312 0.00015 0.00000 -0.06227 -0.06226 -1.50538 D55 0.63628 0.00020 0.00000 -0.05914 -0.05916 0.57712 D56 -0.74152 -0.00001 0.00000 -0.04459 -0.04462 -0.78614 D57 1.28132 0.00002 0.00000 -0.04527 -0.04516 1.23615 D58 -2.92246 0.00007 0.00000 -0.04214 -0.04207 -2.96453 D59 -1.11667 -0.00016 0.00000 -0.01298 -0.01295 -1.12961 D60 1.76617 -0.00009 0.00000 -0.00805 -0.00796 1.75821 D61 -2.94504 0.00002 0.00000 -0.00462 -0.00469 -2.94974 D62 -0.06221 0.00009 0.00000 0.00031 0.00029 -0.06192 D63 0.59788 -0.00007 0.00000 0.00273 0.00256 0.60045 D64 -2.80247 0.00001 0.00000 0.00766 0.00755 -2.79492 D65 1.26687 -0.00041 0.00000 -0.04906 -0.04911 1.21776 D66 -2.93152 -0.00036 0.00000 -0.05164 -0.05173 -2.98325 D67 -0.90842 -0.00023 0.00000 -0.05285 -0.05281 -0.96124 D68 -0.50005 -0.00001 0.00000 -0.05338 -0.05338 -0.55343 D69 1.58474 0.00003 0.00000 -0.05596 -0.05600 1.52875 D70 -2.67535 0.00017 0.00000 -0.05717 -0.05708 -2.73243 D71 3.03308 -0.00017 0.00000 -0.04650 -0.04654 2.98654 D72 -1.16531 -0.00012 0.00000 -0.04908 -0.04916 -1.21447 D73 0.85779 0.00001 0.00000 -0.05029 -0.05024 0.80755 D74 -0.02376 0.00022 0.00000 0.01840 0.01840 -0.00536 D75 2.85446 0.00053 0.00000 0.03097 0.03103 2.88550 D76 -2.90699 -0.00003 0.00000 0.01267 0.01263 -2.89436 D77 -0.02876 0.00027 0.00000 0.02524 0.02526 -0.00350 D78 -0.09233 0.00052 0.00000 0.07607 0.07609 -0.01623 D79 -2.16060 0.00037 0.00000 0.08124 0.08132 -2.07928 D80 2.07577 0.00055 0.00000 0.08240 0.08233 2.15809 D81 -2.26938 0.00015 0.00000 0.07825 0.07835 -2.19102 D82 1.94554 -0.00001 0.00000 0.08343 0.08357 2.02911 D83 -0.10128 0.00018 0.00000 0.08458 0.08459 -0.01670 D84 1.96478 0.00035 0.00000 0.08168 0.08163 2.04642 D85 -0.10349 0.00020 0.00000 0.08686 0.08686 -0.01663 D86 -2.15031 0.00038 0.00000 0.08801 0.08787 -2.06244 Item Value Threshold Converged? Maximum Force 0.005431 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.132692 0.001800 NO RMS Displacement 0.025221 0.001200 NO Predicted change in Energy=-2.747745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341256 1.155451 0.070299 2 6 0 0.275545 0.703383 -0.853830 3 6 0 0.267969 -0.667159 -0.858661 4 6 0 1.329268 -1.138228 0.060304 5 8 0 1.851148 0.003513 0.667113 6 1 0 -0.082266 1.348056 -1.622597 7 1 0 -0.101462 -1.302356 -1.629587 8 8 0 1.746941 2.245471 0.330303 9 8 0 1.723549 -2.234529 0.311429 10 6 0 -1.403417 -1.338803 0.460229 11 6 0 -1.397541 1.381677 0.454225 12 6 0 -1.025309 0.721459 1.595878 13 6 0 -1.024936 -0.674947 1.598701 14 1 0 -1.238851 -2.397965 0.392257 15 1 0 -1.231803 2.440544 0.384358 16 1 0 -0.523528 1.251237 2.381376 17 1 0 -0.520153 -1.201489 2.384520 18 6 0 -2.483203 -0.758227 -0.434255 19 1 0 -2.402357 -1.155618 -1.436958 20 1 0 -3.435103 -1.097287 -0.038974 21 6 0 -2.471532 0.801703 -0.447773 22 1 0 -3.424727 1.161055 -0.074339 23 1 0 -2.368117 1.181374 -1.455360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481257 0.000000 3 C 2.310156 1.370571 0.000000 4 C 2.293732 2.310305 1.480797 0.000000 5 O 1.393964 2.299046 2.298748 1.394328 0.000000 6 H 2.220228 1.065193 2.183428 3.317559 3.284609 7 H 3.318413 2.183328 1.065027 2.220284 3.285241 8 O 1.191774 2.438281 3.476263 3.420054 2.269509 9 O 3.419979 3.476474 2.438129 1.191804 2.269719 10 C 3.729152 2.952319 2.232511 2.769068 3.526586 11 C 2.774813 2.229419 2.948783 3.733709 3.535341 12 C 2.848924 2.773737 3.102513 3.370528 3.106776 13 C 3.359350 3.099347 2.776741 2.850188 3.098391 14 H 4.403109 3.669398 2.613616 2.879647 3.923103 15 H 2.893221 2.612075 3.667728 4.412676 3.940007 16 H 2.971140 3.377162 3.847668 3.811794 3.183489 17 H 3.791521 3.840389 3.380069 2.970916 3.166164 18 C 4.306184 3.150084 2.785203 3.863150 4.536503 19 H 4.650538 3.311658 2.775547 4.020836 4.884978 20 H 5.282080 4.204201 3.817019 4.765581 5.445620 21 C 3.864050 2.778665 3.135482 4.297389 4.534935 22 H 4.768180 3.809079 4.194464 5.282547 5.452019 23 H 4.010955 2.753046 3.274458 4.620438 4.867694 6 7 8 9 10 6 H 0.000000 7 H 2.650491 0.000000 8 O 2.822264 4.454754 0.000000 9 O 4.453801 2.822615 4.480100 0.000000 10 C 3.647303 2.462467 4.773746 3.256130 0.000000 11 C 2.458510 3.636774 3.263321 4.778969 2.720493 12 C 3.411823 3.918284 3.407295 4.236024 2.382718 13 C 3.918920 3.415888 4.221490 3.412263 1.371157 14 H 4.407947 2.565514 5.520895 2.968006 1.074023 15 H 2.557897 4.398062 2.985614 5.531341 3.784002 16 H 4.029378 4.773552 3.217209 4.635149 3.342651 17 H 4.769583 4.037144 4.608802 3.224761 2.121770 18 C 3.407797 2.719850 5.244126 4.520208 1.517600 19 H 3.418431 2.313603 5.648654 4.609123 2.151919 20 H 4.441743 3.699360 6.177700 5.294129 2.106011 21 C 2.717959 3.382452 4.526077 5.233908 2.558731 22 H 3.688376 4.419421 5.299608 6.179285 3.258949 23 H 2.298014 3.367046 4.610271 5.615307 3.309293 11 12 13 14 15 11 C 0.000000 12 C 1.370334 0.000000 13 C 2.382931 1.396409 0.000000 14 H 3.783479 3.350390 2.114251 0.000000 15 H 1.074034 2.113213 3.350180 4.838520 0.000000 16 H 2.120100 1.072127 2.138732 4.217221 2.429853 17 H 3.341945 2.138895 1.072177 2.432528 4.215626 18 C 2.558759 2.904542 2.503276 2.218169 3.531043 19 H 3.320255 3.823319 3.368020 2.498639 4.197591 20 H 3.246563 3.433320 2.944360 2.588676 4.189271 21 C 1.517704 2.504897 2.908813 3.530301 2.217018 22 H 2.106546 2.956362 3.453833 4.202664 2.580002 23 H 2.151431 3.365220 3.818030 4.183371 2.502255 16 17 18 19 20 16 H 0.000000 17 H 2.452731 0.000000 18 C 3.975682 3.463458 0.000000 19 H 4.889031 4.260104 1.081604 0.000000 20 H 4.455438 3.792244 1.085045 1.739058 0.000000 21 C 3.464229 3.980269 1.560032 2.194169 2.168352 22 H 3.802055 4.479303 2.167868 2.875577 2.258643 23 H 4.257691 4.882385 2.194982 2.337315 2.887369 21 22 23 21 C 0.000000 22 H 1.084974 0.000000 23 H 1.081700 1.738981 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.458309 1.144887 -0.220102 2 6 0 0.346605 0.686013 -1.084781 3 6 0 0.344054 -0.684556 -1.085198 4 6 0 1.454628 -1.148841 -0.222745 5 8 0 2.003712 -0.003295 0.352043 6 1 0 -0.054148 1.326960 -1.835260 7 1 0 -0.063495 -1.323514 -1.833475 8 8 0 1.873079 2.237201 0.014721 9 8 0 1.865946 -2.242892 0.010205 10 6 0 -1.252067 -1.358235 0.322873 11 6 0 -1.256982 1.362217 0.308619 12 6 0 -0.821896 0.706942 1.430728 13 6 0 -0.816002 -0.689438 1.437606 14 1 0 -1.087285 -2.416990 0.249318 15 1 0 -1.099278 2.421464 0.226924 16 1 0 -0.281004 1.241014 2.186809 17 1 0 -0.268033 -1.211661 2.196932 18 6 0 -2.380217 -0.784436 -0.514469 19 1 0 -2.351400 -1.184655 -1.518890 20 1 0 -3.308385 -1.125766 -0.068016 21 6 0 -2.375282 0.775476 -0.533146 22 1 0 -3.308595 1.132477 -0.110479 23 1 0 -2.327179 1.152378 -1.545917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365295 0.8944980 0.6722351 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5807022191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001159 0.000248 -0.002894 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610362280 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0019 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 -0.000053399 0.000170263 -0.000215834 2 6 0.000210218 -0.000400295 0.000057320 3 6 -0.000018065 0.000440096 0.000163875 4 6 -0.000135092 -0.000132007 0.000049332 5 8 -0.000126691 -0.000042956 -0.000099672 6 1 -0.000003630 -0.000025645 0.000115273 7 1 0.000067390 -0.000043211 -0.000047492 8 8 -0.000044245 -0.000128083 0.000056868 9 8 0.000004594 0.000138124 -0.000011197 10 6 0.000155257 0.000251014 0.000497328 11 6 -0.000157139 0.000178636 -0.000465261 12 6 0.000347312 -0.000373062 0.000398504 13 6 -0.000127030 -0.000079228 -0.000518132 14 1 -0.000049267 0.000021163 0.000006066 15 1 -0.000023915 0.000015080 0.000012873 16 1 0.000036386 -0.000031513 0.000102553 17 1 -0.000070755 0.000023111 0.000050144 18 6 0.000123716 -0.000040236 -0.000157853 19 1 0.000001328 -0.000056848 -0.000048902 20 1 0.000080208 -0.000002584 0.000025785 21 6 -0.000109761 0.000104362 0.000007829 22 1 0.000020063 0.000024293 0.000012672 23 1 -0.000127483 -0.000010473 0.000007921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518132 RMS 0.000173343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507802 RMS 0.000081521 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 20 22 23 33 36 42 43 45 46 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 --- -0.08585 0.00122 0.00548 0.01044 0.01392 Eigenvalues --- 0.01653 0.01927 0.02082 0.02380 0.02637 Eigenvalues --- 0.02756 0.03096 0.03500 0.03726 0.04515 Eigenvalues --- 0.04873 0.05102 0.05264 0.06211 0.06736 Eigenvalues --- 0.07052 0.07240 0.07511 0.07879 0.08368 Eigenvalues --- 0.08936 0.09100 0.09852 0.11303 0.11588 Eigenvalues --- 0.11989 0.13194 0.13616 0.14569 0.15519 Eigenvalues --- 0.16016 0.20650 0.20826 0.24666 0.24983 Eigenvalues --- 0.25746 0.26515 0.27890 0.29376 0.30273 Eigenvalues --- 0.35516 0.35526 0.35786 0.35802 0.35805 Eigenvalues --- 0.35832 0.36000 0.36044 0.36282 0.37101 Eigenvalues --- 0.37126 0.41918 0.43653 0.46577 0.58472 Eigenvalues --- 0.65952 1.10365 1.147541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.55857 0.48339 0.26499 -0.17262 -0.15385 D64 D12 D2 D10 D29 1 -0.14508 0.14142 -0.14004 -0.13744 0.13550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00347 -0.00669 -0.00004 -0.08585 2 R2 0.06772 0.03094 0.00009 0.00122 3 R3 -0.00047 0.00342 -0.00002 0.00548 4 R4 0.01768 -0.17262 0.00005 0.01044 5 R5 0.00319 -0.00346 -0.00004 0.01392 6 R6 -0.34230 0.55857 -0.00003 0.01653 7 R7 0.00330 -0.00448 0.00001 0.01927 8 R8 0.00322 -0.00300 0.00003 0.02082 9 R9 -0.33379 0.48339 -0.00004 0.02380 10 R10 0.06748 0.02110 0.00003 0.02637 11 R11 -0.00047 0.00361 0.00007 0.02756 12 R12 0.02595 -0.09057 0.00008 0.03096 13 R13 0.00111 -0.00295 0.00007 0.03500 14 R14 0.00886 0.00888 -0.00014 0.03726 15 R15 0.02579 -0.11902 -0.00002 0.04515 16 R16 0.00110 -0.00344 -0.00006 0.04873 17 R17 0.00906 0.01200 0.00001 0.05102 18 R18 -0.25477 0.26499 -0.00002 0.05264 19 R19 -0.00022 0.00456 0.00004 0.06211 20 R20 -0.00023 0.00629 -0.00002 0.06736 21 R21 0.00047 0.00302 -0.00007 0.07052 22 R22 -0.00066 0.00230 0.00001 0.07240 23 R23 -0.25893 -0.01025 0.00005 0.07511 24 R24 -0.00065 0.00404 -0.00004 0.07879 25 R25 0.00045 0.00100 0.00007 0.08368 26 A1 -0.06965 -0.01514 0.00000 0.08936 27 A2 0.00678 0.00934 -0.00011 0.09100 28 A3 0.06194 0.00538 0.00001 0.09852 29 A4 0.02977 0.03248 -0.00004 0.11303 30 A5 -0.13689 0.00556 -0.00004 0.11588 31 A6 0.06874 -0.06210 -0.00006 0.11989 32 A7 0.05005 0.02270 0.00002 0.13194 33 A8 0.02119 -0.00506 0.00003 0.13616 34 A9 0.03030 -0.07756 0.00003 0.14569 35 A10 0.03050 0.02998 0.00004 0.15519 36 A11 0.05079 0.02086 0.00010 0.16016 37 A12 0.02965 0.01269 0.00017 0.20650 38 A13 -0.13807 -0.00318 0.00036 0.20826 39 A14 0.06609 -0.05108 0.00013 0.24666 40 A15 0.02487 -0.07637 0.00001 0.24983 41 A16 -0.07002 -0.01279 -0.00019 0.25746 42 A17 0.00687 0.00186 -0.00005 0.26515 43 A18 0.06209 0.01065 0.00002 0.27890 44 A19 0.04596 -0.03523 -0.00003 0.29376 45 A20 0.01193 -0.03280 -0.00018 0.30273 46 A21 0.04879 -0.02324 0.00007 0.35516 47 A22 0.03265 -0.06574 0.00003 0.35526 48 A23 0.05251 0.00072 0.00008 0.35786 49 A24 -0.15652 0.02352 -0.00003 0.35802 50 A25 0.06582 0.02460 -0.00003 0.35805 51 A26 0.01590 -0.05112 -0.00006 0.35832 52 A27 0.04035 -0.00787 0.00006 0.36000 53 A28 0.03706 -0.08219 0.00003 0.36044 54 A29 0.05248 0.00279 0.00024 0.36282 55 A30 -0.15639 0.03527 0.00001 0.37101 56 A31 0.06582 0.01848 0.00005 0.37126 57 A32 0.05429 0.00573 -0.00032 0.41918 58 A33 -0.00883 0.00854 -0.00067 0.43653 59 A34 -0.04403 -0.01189 0.00005 0.46577 60 A35 0.05471 -0.00153 0.00007 0.58472 61 A36 -0.00937 0.01272 -0.00016 0.65952 62 A37 -0.04402 -0.01178 -0.00001 1.10365 63 A38 -0.00297 0.00360 -0.00019 1.14754 64 A39 0.00185 -0.00931 0.000001000.00000 65 A40 0.05076 0.03095 0.000001000.00000 66 A41 0.00099 -0.00317 0.000001000.00000 67 A42 -0.04158 -0.01793 0.000001000.00000 68 A43 -0.01000 -0.00575 0.000001000.00000 69 A44 0.05095 0.03514 0.000001000.00000 70 A45 0.00103 -0.01899 0.000001000.00000 71 A46 -0.00225 0.00951 0.000001000.00000 72 A47 -0.00966 -0.01101 0.000001000.00000 73 A48 -0.04209 -0.01378 0.000001000.00000 74 A49 0.00105 -0.00357 0.000001000.00000 75 D1 -0.11636 0.00871 0.000001000.00000 76 D2 0.00076 -0.14004 0.000001000.00000 77 D3 -0.06139 -0.01353 0.000001000.00000 78 D4 -0.00625 0.05805 0.000001000.00000 79 D5 0.11087 -0.09071 0.000001000.00000 80 D6 0.04871 0.03581 0.000001000.00000 81 D7 0.19917 -0.00335 0.000001000.00000 82 D8 0.10077 -0.04726 0.000001000.00000 83 D9 0.00000 -0.01501 0.000001000.00000 84 D10 0.18141 -0.13744 0.000001000.00000 85 D11 0.09755 -0.05570 0.000001000.00000 86 D12 -0.18047 0.14142 0.000001000.00000 87 D13 0.00094 0.01899 0.000001000.00000 88 D14 -0.08291 0.10073 0.000001000.00000 89 D15 -0.09703 0.04405 0.000001000.00000 90 D16 0.08438 -0.07838 0.000001000.00000 91 D17 0.00052 0.00336 0.000001000.00000 92 D18 -0.13900 0.00724 0.000001000.00000 93 D19 -0.07004 -0.00498 0.000001000.00000 94 D20 0.01082 -0.00381 0.000001000.00000 95 D21 -0.07738 0.01797 0.000001000.00000 96 D22 -0.00842 0.00575 0.000001000.00000 97 D23 0.07243 0.00692 0.000001000.00000 98 D24 -0.00649 0.01045 0.000001000.00000 99 D25 0.06247 -0.00177 0.000001000.00000 100 D26 0.14333 -0.00060 0.000001000.00000 101 D27 0.11620 0.01631 0.000001000.00000 102 D28 0.00610 -0.01252 0.000001000.00000 103 D29 -0.00192 0.13550 0.000001000.00000 104 D30 -0.11202 0.10667 0.000001000.00000 105 D31 0.05343 0.01599 0.000001000.00000 106 D32 -0.05667 -0.01284 0.000001000.00000 107 D33 0.07683 -0.01432 0.000001000.00000 108 D34 0.00682 -0.00085 0.000001000.00000 109 D35 -0.07464 -0.00915 0.000001000.00000 110 D36 0.13960 0.00145 0.000001000.00000 111 D37 0.06959 0.01491 0.000001000.00000 112 D38 -0.01188 0.00662 0.000001000.00000 113 D39 0.00509 -0.00939 0.000001000.00000 114 D40 -0.06492 0.00408 0.000001000.00000 115 D41 -0.14638 -0.00422 0.000001000.00000 116 D42 -0.19907 -0.00559 0.000001000.00000 117 D43 -0.10069 0.02014 0.000001000.00000 118 D44 -0.06668 0.01194 0.000001000.00000 119 D45 -0.06626 0.01635 0.000001000.00000 120 D46 0.01319 -0.03533 0.000001000.00000 121 D47 0.01361 -0.03093 0.000001000.00000 122 D48 -0.07549 0.10386 0.000001000.00000 123 D49 -0.07507 0.10827 0.000001000.00000 124 D50 0.03985 -0.02155 0.000001000.00000 125 D51 0.04054 -0.02872 0.000001000.00000 126 D52 0.05889 -0.02384 0.000001000.00000 127 D53 0.04394 -0.09522 0.000001000.00000 128 D54 0.04463 -0.10239 0.000001000.00000 129 D55 0.06298 -0.09751 0.000001000.00000 130 D56 -0.04391 0.03514 0.000001000.00000 131 D57 -0.04322 0.02797 0.000001000.00000 132 D58 -0.02487 0.03285 0.000001000.00000 133 D59 0.05898 -0.03379 0.000001000.00000 134 D60 0.05898 -0.02502 0.000001000.00000 135 D61 -0.01339 0.00595 0.000001000.00000 136 D62 -0.01339 0.01473 0.000001000.00000 137 D63 0.07572 -0.15385 0.000001000.00000 138 D64 0.07571 -0.14508 0.000001000.00000 139 D65 -0.05347 0.02185 0.000001000.00000 140 D66 -0.03510 0.01648 0.000001000.00000 141 D67 -0.03444 0.00646 0.000001000.00000 142 D68 -0.06556 0.12516 0.000001000.00000 143 D69 -0.04719 0.11979 0.000001000.00000 144 D70 -0.04653 0.10977 0.000001000.00000 145 D71 0.02260 -0.02696 0.000001000.00000 146 D72 0.04096 -0.03232 0.000001000.00000 147 D73 0.04162 -0.04234 0.000001000.00000 148 D74 0.00117 0.02958 0.000001000.00000 149 D75 0.00574 0.02879 0.000001000.00000 150 D76 -0.00394 0.01783 0.000001000.00000 151 D77 0.00063 0.01705 0.000001000.00000 152 D78 0.00094 -0.01139 0.000001000.00000 153 D79 -0.02498 -0.00199 0.000001000.00000 154 D80 0.00403 0.01705 0.000001000.00000 155 D81 -0.00142 -0.02565 0.000001000.00000 156 D82 -0.02734 -0.01626 0.000001000.00000 157 D83 0.00168 0.00278 0.000001000.00000 158 D84 0.02757 -0.00789 0.000001000.00000 159 D85 0.00165 0.00151 0.000001000.00000 160 D86 0.03067 0.02055 0.000001000.00000 RFO step: Lambda0=1.900056132D-08 Lambda=-1.11459923D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00663277 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79917 -0.00020 0.00000 -0.00072 -0.00072 2.79845 R2 2.63421 -0.00006 0.00000 0.00003 0.00003 2.63424 R3 2.25213 -0.00012 0.00000 -0.00011 -0.00011 2.25201 R4 2.59000 -0.00030 0.00000 -0.00096 -0.00097 2.58903 R5 2.01292 -0.00010 0.00000 -0.00020 -0.00020 2.01273 R6 4.21299 -0.00003 0.00000 0.00133 0.00132 4.21432 R7 2.79830 -0.00014 0.00000 -0.00034 -0.00034 2.79796 R8 2.01261 0.00004 0.00000 0.00010 0.00010 2.01271 R9 4.21883 -0.00006 0.00000 -0.00024 -0.00025 4.21859 R10 2.63490 -0.00013 0.00000 -0.00030 -0.00030 2.63460 R11 2.25218 -0.00013 0.00000 -0.00016 -0.00016 2.25202 R12 2.59111 -0.00044 0.00000 -0.00121 -0.00121 2.58991 R13 2.02961 -0.00003 0.00000 0.00000 0.00000 2.02961 R14 2.86785 0.00000 0.00000 -0.00009 -0.00009 2.86776 R15 2.58956 0.00051 0.00000 0.00059 0.00059 2.59015 R16 2.02963 0.00001 0.00000 -0.00002 -0.00002 2.02961 R17 2.86805 0.00005 0.00000 0.00014 0.00014 2.86819 R18 2.63883 -0.00019 0.00000 -0.00037 -0.00037 2.63846 R19 2.02603 0.00008 0.00000 0.00017 0.00017 2.02619 R20 2.02612 -0.00001 0.00000 0.00001 0.00001 2.02613 R21 2.04394 0.00007 0.00000 0.00022 0.00022 2.04416 R22 2.05044 -0.00006 0.00000 -0.00019 -0.00019 2.05025 R23 2.94803 0.00005 0.00000 0.00062 0.00062 2.94866 R24 2.05030 -0.00001 0.00000 0.00000 0.00000 2.05031 R25 2.04412 -0.00002 0.00000 -0.00005 -0.00005 2.04406 A1 1.85259 -0.00007 0.00000 -0.00047 -0.00047 1.85212 A2 2.29182 0.00010 0.00000 0.00049 0.00049 2.29231 A3 2.13874 -0.00003 0.00000 -0.00002 -0.00002 2.13872 A4 1.88742 0.00005 0.00000 0.00042 0.00042 1.88785 A5 2.10277 -0.00005 0.00000 -0.00004 -0.00004 2.10273 A6 1.65191 -0.00004 0.00000 -0.00365 -0.00364 1.64827 A7 2.21530 0.00001 0.00000 0.00005 0.00005 2.21535 A8 1.87775 0.00000 0.00000 0.00083 0.00081 1.87857 A9 1.55802 0.00000 0.00000 0.00132 0.00133 1.55935 A10 1.88805 0.00006 0.00000 0.00007 0.00008 1.88813 A11 2.21539 -0.00002 0.00000 0.00030 0.00030 2.21569 A12 1.87853 0.00005 0.00000 -0.00072 -0.00073 1.87780 A13 2.10377 -0.00003 0.00000 -0.00059 -0.00059 2.10317 A14 1.64511 -0.00012 0.00000 0.00221 0.00222 1.64732 A15 1.55931 0.00004 0.00000 -0.00078 -0.00078 1.55853 A16 1.85234 -0.00008 0.00000 -0.00025 -0.00025 1.85209 A17 2.29228 0.00010 0.00000 0.00027 0.00027 2.29255 A18 2.13851 -0.00001 0.00000 -0.00002 -0.00002 2.13849 A19 1.93204 0.00004 0.00000 0.00017 0.00017 1.93221 A20 1.70944 -0.00002 0.00000 -0.00065 -0.00065 1.70880 A21 1.71589 0.00003 0.00000 0.00124 0.00124 1.71713 A22 1.64023 0.00000 0.00000 -0.00197 -0.00198 1.63826 A23 2.08026 -0.00004 0.00000 -0.00039 -0.00039 2.07987 A24 2.09505 0.00009 0.00000 0.00204 0.00203 2.09707 A25 2.03643 -0.00005 0.00000 -0.00108 -0.00107 2.03535 A26 1.70962 -0.00013 0.00000 -0.00007 -0.00007 1.70955 A27 1.71730 0.00003 0.00000 -0.00024 -0.00024 1.71706 A28 1.63693 0.00010 0.00000 0.00180 0.00179 1.63873 A29 2.07975 0.00003 0.00000 0.00013 0.00013 2.07988 A30 2.09815 0.00000 0.00000 -0.00112 -0.00113 2.09702 A31 2.03452 -0.00003 0.00000 0.00040 0.00041 2.03493 A32 2.07550 -0.00013 0.00000 -0.00077 -0.00078 2.07473 A33 2.09376 0.00015 0.00000 0.00126 0.00126 2.09502 A34 2.08579 -0.00002 0.00000 -0.00005 -0.00005 2.08574 A35 2.07419 0.00014 0.00000 0.00089 0.00088 2.07508 A36 2.09524 -0.00003 0.00000 -0.00039 -0.00038 2.09486 A37 2.08599 -0.00010 0.00000 -0.00046 -0.00046 2.08553 A38 1.93122 0.00002 0.00000 0.00000 0.00001 1.93123 A39 1.86495 -0.00010 0.00000 -0.00046 -0.00045 1.86450 A40 1.96310 0.00006 0.00000 -0.00014 -0.00018 1.96293 A41 1.86344 0.00001 0.00000 -0.00007 -0.00007 1.86337 A42 1.93777 0.00000 0.00000 0.00095 0.00096 1.93873 A43 1.89883 0.00001 0.00000 -0.00035 -0.00034 1.89850 A44 1.96304 -0.00013 0.00000 -0.00013 -0.00016 1.96287 A45 1.86562 0.00003 0.00000 -0.00083 -0.00082 1.86480 A46 1.93031 0.00008 0.00000 0.00094 0.00095 1.93126 A47 1.89825 0.00007 0.00000 0.00025 0.00026 1.89851 A48 1.93880 0.00001 0.00000 -0.00024 -0.00023 1.93858 A49 1.86329 -0.00005 0.00000 -0.00002 -0.00003 1.86326 D1 -0.08637 -0.00001 0.00000 -0.00175 -0.00175 -0.08812 D2 -2.84205 -0.00006 0.00000 -0.00278 -0.00278 -2.84483 D3 1.83736 -0.00002 0.00000 -0.00216 -0.00217 1.83519 D4 3.06506 0.00004 0.00000 -0.00118 -0.00117 3.06388 D5 0.30938 0.00000 0.00000 -0.00221 -0.00221 0.30717 D6 -1.29440 0.00003 0.00000 -0.00159 -0.00160 -1.29599 D7 0.14611 0.00001 0.00000 0.00089 0.00089 0.14700 D8 -3.00425 -0.00004 0.00000 0.00039 0.00038 -3.00387 D9 -0.00135 0.00001 0.00000 0.00190 0.00190 0.00055 D10 -2.72975 0.00001 0.00000 0.00262 0.00261 -2.72714 D11 1.75690 -0.00008 0.00000 0.00412 0.00413 1.76102 D12 2.72240 0.00005 0.00000 0.00300 0.00300 2.72540 D13 -0.00601 0.00004 0.00000 0.00371 0.00371 -0.00229 D14 -1.80254 -0.00004 0.00000 0.00522 0.00523 -1.79731 D15 -1.76667 0.00004 0.00000 0.00550 0.00550 -1.76117 D16 1.78811 0.00004 0.00000 0.00622 0.00621 1.79432 D17 -0.00843 -0.00005 0.00000 0.00772 0.00772 -0.00070 D18 -0.94353 -0.00005 0.00000 -0.00576 -0.00576 -0.94930 D19 1.17171 -0.00004 0.00000 -0.00571 -0.00571 1.16600 D20 -3.05943 -0.00005 0.00000 -0.00497 -0.00496 -3.06439 D21 0.98855 -0.00002 0.00000 -0.00649 -0.00649 0.98206 D22 3.10379 -0.00001 0.00000 -0.00644 -0.00643 3.09736 D23 -1.12735 -0.00001 0.00000 -0.00570 -0.00569 -1.13304 D24 -3.04709 -0.00001 0.00000 -0.00571 -0.00572 -3.05280 D25 -0.93184 0.00000 0.00000 -0.00566 -0.00566 -0.93750 D26 1.12020 0.00000 0.00000 -0.00493 -0.00492 1.11529 D27 0.08855 -0.00001 0.00000 -0.00136 -0.00136 0.08720 D28 -3.06425 0.00001 0.00000 -0.00086 -0.00086 -3.06511 D29 2.84829 0.00000 0.00000 -0.00178 -0.00178 2.84651 D30 -0.30451 0.00002 0.00000 -0.00128 -0.00128 -0.30580 D31 -1.83356 -0.00003 0.00000 -0.00144 -0.00143 -1.83499 D32 1.29683 -0.00001 0.00000 -0.00094 -0.00093 1.29589 D33 -0.97399 -0.00006 0.00000 -0.00670 -0.00670 -0.98070 D34 -3.08937 -0.00002 0.00000 -0.00644 -0.00644 -3.09581 D35 1.13937 0.00003 0.00000 -0.00513 -0.00514 1.13423 D36 0.95641 -0.00003 0.00000 -0.00595 -0.00595 0.95046 D37 -1.15896 0.00001 0.00000 -0.00569 -0.00569 -1.16466 D38 3.06978 0.00006 0.00000 -0.00438 -0.00439 3.06539 D39 3.06086 -0.00006 0.00000 -0.00654 -0.00654 3.05431 D40 0.94548 -0.00002 0.00000 -0.00628 -0.00628 0.93920 D41 -1.10896 0.00003 0.00000 -0.00497 -0.00498 -1.11394 D42 -0.14689 0.00000 0.00000 0.00022 0.00022 -0.14667 D43 3.00468 -0.00002 0.00000 -0.00023 -0.00022 3.00446 D44 1.13208 -0.00001 0.00000 -0.00112 -0.00113 1.13096 D45 -1.75741 -0.00003 0.00000 -0.00126 -0.00127 -1.75868 D46 2.95058 0.00001 0.00000 -0.00016 -0.00016 2.95042 D47 0.06109 -0.00001 0.00000 -0.00031 -0.00031 0.06078 D48 -0.60103 -0.00002 0.00000 0.00111 0.00112 -0.59991 D49 2.79266 -0.00003 0.00000 0.00097 0.00098 2.79364 D50 0.98311 0.00004 0.00000 -0.00929 -0.00929 0.97382 D51 3.00540 0.00001 0.00000 -0.00963 -0.00963 2.99577 D52 -1.19528 -0.00001 0.00000 -0.01044 -0.01043 -1.20571 D53 2.75551 0.00004 0.00000 -0.01086 -0.01086 2.74465 D54 -1.50538 0.00001 0.00000 -0.01120 -0.01120 -1.51658 D55 0.57712 -0.00002 0.00000 -0.01200 -0.01200 0.56512 D56 -0.78614 0.00002 0.00000 -0.00947 -0.00948 -0.79561 D57 1.23615 -0.00001 0.00000 -0.00981 -0.00981 1.22634 D58 -2.96453 -0.00004 0.00000 -0.01062 -0.01062 -2.97514 D59 -1.12961 -0.00005 0.00000 -0.00153 -0.00153 -1.13114 D60 1.75821 -0.00002 0.00000 0.00040 0.00041 1.75862 D61 -2.94974 -0.00002 0.00000 -0.00124 -0.00124 -2.95098 D62 -0.06192 0.00001 0.00000 0.00070 0.00070 -0.06122 D63 0.60045 -0.00002 0.00000 0.00028 0.00028 0.60073 D64 -2.79492 0.00002 0.00000 0.00222 0.00221 -2.79270 D65 1.21776 -0.00009 0.00000 -0.01028 -0.01028 1.20748 D66 -2.98325 -0.00007 0.00000 -0.01058 -0.01058 -2.99383 D67 -0.96124 -0.00006 0.00000 -0.01059 -0.01059 -0.97183 D68 -0.55343 0.00000 0.00000 -0.01108 -0.01108 -0.56451 D69 1.52875 0.00003 0.00000 -0.01138 -0.01138 1.51737 D70 -2.73243 0.00003 0.00000 -0.01139 -0.01138 -2.74381 D71 2.98654 -0.00001 0.00000 -0.00955 -0.00955 2.97700 D72 -1.21447 0.00002 0.00000 -0.00984 -0.00985 -1.22431 D73 0.80755 0.00002 0.00000 -0.00985 -0.00985 0.79769 D74 -0.00536 0.00005 0.00000 0.00456 0.00456 -0.00080 D75 2.88550 0.00007 0.00000 0.00471 0.00471 2.89020 D76 -2.89436 -0.00001 0.00000 0.00244 0.00244 -2.89192 D77 -0.00350 0.00002 0.00000 0.00259 0.00259 -0.00091 D78 -0.01623 0.00008 0.00000 0.01562 0.01562 -0.00061 D79 -2.07928 0.00008 0.00000 0.01656 0.01657 -2.06272 D80 2.15809 0.00010 0.00000 0.01658 0.01657 2.17467 D81 -2.19102 0.00002 0.00000 0.01500 0.01500 -2.17603 D82 2.02911 0.00001 0.00000 0.01594 0.01594 2.04506 D83 -0.01670 0.00003 0.00000 0.01595 0.01595 -0.00075 D84 2.04642 -0.00001 0.00000 0.01474 0.01473 2.06115 D85 -0.01663 -0.00001 0.00000 0.01568 0.01568 -0.00095 D86 -2.06244 0.00001 0.00000 0.01569 0.01569 -2.04676 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.029708 0.001800 NO RMS Displacement 0.006633 0.001200 NO Predicted change in Energy=-5.590066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339341 1.157400 0.064657 2 6 0 0.274549 0.699208 -0.856900 3 6 0 0.269469 -0.670840 -0.856226 4 6 0 1.330042 -1.136327 0.066127 5 8 0 1.849917 0.008948 0.667608 6 1 0 -0.085507 1.340118 -1.627620 7 1 0 -0.097003 -1.310095 -1.625282 8 8 0 1.743852 2.249027 0.319419 9 8 0 1.725528 -2.230774 0.322976 10 6 0 -1.405952 -1.338612 0.459286 11 6 0 -1.394688 1.381625 0.455117 12 6 0 -1.021774 0.719826 1.596007 13 6 0 -1.027143 -0.676377 1.597826 14 1 0 -1.245017 -2.398381 0.392056 15 1 0 -1.226146 2.440030 0.385104 16 1 0 -0.517254 1.246965 2.381646 17 1 0 -0.525922 -1.205127 2.384450 18 6 0 -2.480558 -0.755712 -0.439831 19 1 0 -2.391125 -1.147024 -1.444322 20 1 0 -3.434121 -1.100138 -0.053578 21 6 0 -2.473888 0.804632 -0.442691 22 1 0 -3.424855 1.158639 -0.058618 23 1 0 -2.380378 1.191303 -1.448552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480874 0.000000 3 C 2.309786 1.370057 0.000000 4 C 2.293746 2.309813 1.480618 0.000000 5 O 1.393979 2.298340 2.298259 1.394168 0.000000 6 H 2.219770 1.065089 2.182889 3.317429 3.284197 7 H 3.317756 2.183062 1.065081 2.219802 3.284466 8 O 1.191714 2.438138 3.475855 3.419944 2.269458 9 O 3.419881 3.475952 2.438036 1.191719 2.269493 10 C 3.731278 2.951125 2.232381 2.771489 3.529872 11 C 2.770857 2.230120 2.949856 3.730355 3.529427 12 C 2.848046 2.774461 3.100759 3.364056 3.100626 13 C 3.363567 3.100373 2.775536 2.848504 3.100395 14 H 4.407910 3.669337 2.614628 2.886163 3.930621 15 H 2.886096 2.612493 3.668143 4.407513 3.930920 16 H 2.970421 3.378634 3.844570 3.801869 3.173974 17 H 3.800286 3.843643 3.379362 2.970514 3.172717 18 C 4.301876 3.143462 2.782667 3.862840 4.534770 19 H 4.637214 3.295369 2.766111 4.016049 4.876777 20 H 5.281703 4.199667 3.813806 4.765804 5.447131 21 C 3.862973 2.781473 3.142298 4.300709 4.534442 22 H 4.765790 3.812338 4.198952 5.281238 5.447239 23 H 4.015875 2.764208 3.292433 4.634580 4.875601 6 7 8 9 10 6 H 0.000000 7 H 2.650238 0.000000 8 O 2.821991 4.453982 0.000000 9 O 4.453755 2.822230 4.479839 0.000000 10 C 3.643397 2.461622 4.776189 3.258941 0.000000 11 C 2.460380 3.641071 3.259024 4.775210 2.720263 12 C 3.413668 3.918224 3.408346 4.227803 2.382623 13 C 3.918728 3.413969 4.227378 3.408605 1.370519 14 H 4.404535 2.563583 5.526031 2.976072 1.074026 15 H 2.561625 4.402278 2.976859 5.525635 3.783644 16 H 4.033521 4.771859 3.220173 4.621998 3.342223 17 H 4.771681 4.033973 4.620325 3.220350 2.120972 18 C 3.397001 2.719185 5.239328 4.522040 1.517552 19 H 3.396372 2.307018 5.634002 4.609196 2.151975 20 H 4.432343 3.694684 6.177980 5.295480 2.105557 21 C 2.719405 3.394138 4.522877 5.237846 2.558817 22 H 3.694042 4.429862 5.295978 6.177392 3.252761 23 H 2.306652 3.391463 4.610181 5.630931 3.315090 11 12 13 14 15 11 C 0.000000 12 C 1.370647 0.000000 13 C 2.382486 1.396214 0.000000 14 H 3.783494 3.350008 2.113445 0.000000 15 H 1.074025 2.113564 3.349968 4.838453 0.000000 16 H 2.121211 1.072214 2.138598 4.216237 2.431483 17 H 3.341910 2.138447 1.072183 2.431169 4.216024 18 C 2.558956 2.906872 2.504148 2.217422 3.530840 19 H 3.315844 3.821498 3.366989 2.500348 4.191769 20 H 3.252261 3.442792 2.949619 2.583835 4.195280 21 C 1.517779 2.504419 2.906917 3.530753 2.217347 22 H 2.105997 2.950447 3.443851 4.196092 2.583248 23 H 2.152153 3.367111 3.820980 4.190789 2.500772 16 17 18 19 20 16 H 0.000000 17 H 2.452109 0.000000 18 C 3.978192 3.463977 0.000000 19 H 4.886778 4.259325 1.081723 0.000000 20 H 4.466242 3.796396 1.084943 1.739025 0.000000 21 C 3.464239 3.978244 1.560361 2.195239 2.168318 22 H 3.796950 4.467637 2.168354 2.881814 2.258801 23 H 4.259664 4.886080 2.195091 2.338355 2.882191 21 22 23 21 C 0.000000 22 H 1.084975 0.000000 23 H 1.081672 1.738941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.456654 1.146221 -0.221229 2 6 0 0.345659 0.685251 -1.085049 3 6 0 0.345294 -0.684806 -1.085711 4 6 0 1.455268 -1.147525 -0.221954 5 8 0 2.002666 -0.001049 0.352200 6 1 0 -0.057293 1.325670 -1.834654 7 1 0 -0.059611 -1.324567 -1.834813 8 8 0 1.870490 2.238991 0.012811 9 8 0 1.867658 -2.240847 0.012088 10 6 0 -1.255071 -1.359685 0.316750 11 6 0 -1.253322 1.360577 0.315175 12 6 0 -0.817658 0.698948 1.433708 13 6 0 -0.818161 -0.697266 1.434174 14 1 0 -1.094350 -2.418823 0.239765 15 1 0 -1.092377 2.419629 0.237489 16 1 0 -0.273635 1.227056 2.191854 17 1 0 -0.273779 -1.225053 2.192241 18 6 0 -2.378217 -0.779627 -0.522916 19 1 0 -2.341311 -1.169632 -1.531210 20 1 0 -3.308572 -1.127738 -0.086615 21 6 0 -2.377029 0.780733 -0.524298 22 1 0 -3.307291 1.131061 -0.089493 23 1 0 -2.338779 1.168721 -1.533266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366005 0.8948544 0.6724659 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6673392624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001183 -0.000061 -0.000052 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367920 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0019 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 -0.000042071 0.000011428 -0.000047974 2 6 0.000140771 0.000006455 -0.000091779 3 6 -0.000037984 -0.000034291 -0.000039339 4 6 -0.000034388 -0.000010853 0.000042075 5 8 0.000047232 -0.000016669 0.000038017 6 1 -0.000055583 0.000012366 0.000029204 7 1 0.000004040 0.000007013 0.000010854 8 8 0.000005031 0.000015343 0.000038083 9 8 0.000027602 -0.000021341 0.000009913 10 6 0.000042280 -0.000095123 -0.000051483 11 6 -0.000099542 0.000133069 -0.000052810 12 6 0.000009141 0.000002214 0.000024572 13 6 0.000064569 -0.000008638 0.000096429 14 1 -0.000008854 0.000000522 -0.000014817 15 1 -0.000000803 0.000010346 0.000002603 16 1 0.000005052 -0.000008027 -0.000028413 17 1 -0.000018362 -0.000011494 0.000016402 18 6 -0.000006632 0.000085580 -0.000029678 19 1 -0.000019620 0.000024036 0.000035317 20 1 -0.000041958 0.000003349 -0.000015022 21 6 0.000017773 -0.000101114 0.000016947 22 1 0.000003082 -0.000010149 0.000006278 23 1 -0.000000775 0.000005980 0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140771 RMS 0.000044175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088917 RMS 0.000019889 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 20 22 23 26 33 36 42 43 45 46 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 --- -0.08579 0.00106 0.00529 0.01097 0.01344 Eigenvalues --- 0.01664 0.01944 0.02094 0.02399 0.02629 Eigenvalues --- 0.02726 0.03099 0.03498 0.03721 0.04517 Eigenvalues --- 0.04874 0.05095 0.05257 0.06208 0.06738 Eigenvalues --- 0.07040 0.07238 0.07506 0.07879 0.08367 Eigenvalues --- 0.08932 0.09102 0.09834 0.11305 0.11575 Eigenvalues --- 0.11989 0.13189 0.13575 0.14574 0.15518 Eigenvalues --- 0.16025 0.20668 0.20831 0.24691 0.24982 Eigenvalues --- 0.25773 0.26574 0.27903 0.29377 0.30271 Eigenvalues --- 0.35517 0.35526 0.35787 0.35802 0.35806 Eigenvalues --- 0.35832 0.36002 0.36044 0.36315 0.37101 Eigenvalues --- 0.37127 0.42046 0.43868 0.46778 0.58471 Eigenvalues --- 0.65961 1.10366 1.147571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.55953 0.48132 0.26448 -0.17326 -0.15281 D64 D12 D2 D10 D29 1 -0.14520 0.14219 -0.14215 -0.13762 0.13695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00345 -0.00685 0.00005 -0.08579 2 R2 0.06769 0.03090 0.00001 0.00106 3 R3 -0.00045 0.00339 0.00000 0.00529 4 R4 0.01775 -0.17326 0.00000 0.01097 5 R5 0.00321 -0.00347 0.00002 0.01344 6 R6 -0.34262 0.55953 0.00000 0.01664 7 R7 0.00340 -0.00435 0.00001 0.01944 8 R8 0.00321 -0.00296 0.00002 0.02094 9 R9 -0.33346 0.48132 -0.00002 0.02399 10 R10 0.06758 0.02076 0.00003 0.02629 11 R11 -0.00046 0.00359 0.00000 0.02726 12 R12 0.02606 -0.09094 0.00000 0.03099 13 R13 0.00110 -0.00291 -0.00002 0.03498 14 R14 0.00913 0.00849 -0.00002 0.03721 15 R15 0.02570 -0.11910 0.00002 0.04517 16 R16 0.00110 -0.00344 0.00001 0.04874 17 R17 0.00877 0.01168 0.00000 0.05095 18 R18 -0.25476 0.26448 -0.00002 0.05257 19 R19 -0.00024 0.00456 -0.00001 0.06208 20 R20 -0.00023 0.00627 0.00000 0.06738 21 R21 0.00045 0.00308 -0.00001 0.07040 22 R22 -0.00064 0.00229 -0.00001 0.07238 23 R23 -0.25902 -0.00973 0.00001 0.07506 24 R24 -0.00065 0.00403 -0.00002 0.07879 25 R25 0.00046 0.00102 -0.00003 0.08367 26 A1 -0.06975 -0.01493 -0.00001 0.08932 27 A2 0.00677 0.00912 0.00000 0.09102 28 A3 0.06199 0.00538 0.00003 0.09834 29 A4 0.02991 0.03240 0.00004 0.11305 30 A5 -0.13680 0.00579 -0.00004 0.11575 31 A6 0.06893 -0.06254 -0.00004 0.11989 32 A7 0.04995 0.02283 0.00008 0.13189 33 A8 0.02107 -0.00530 0.00002 0.13575 34 A9 0.03009 -0.07790 0.00000 0.14574 35 A10 0.03033 0.02992 0.00000 0.15518 36 A11 0.05088 0.02081 -0.00003 0.16025 37 A12 0.02978 0.01297 0.00002 0.20668 38 A13 -0.13803 -0.00313 -0.00006 0.20831 39 A14 0.06601 -0.05083 0.00006 0.24691 40 A15 0.02489 -0.07657 -0.00001 0.24982 41 A16 -0.06992 -0.01268 0.00007 0.25773 42 A17 0.00683 0.00153 0.00001 0.26574 43 A18 0.06207 0.01088 0.00006 0.27903 44 A19 0.04591 -0.03577 -0.00003 0.29377 45 A20 0.01176 -0.03248 0.00002 0.30271 46 A21 0.04864 -0.02278 -0.00004 0.35517 47 A22 0.03312 -0.06575 -0.00002 0.35526 48 A23 0.05269 0.00040 -0.00001 0.35787 49 A24 -0.15682 0.02355 0.00000 0.35802 50 A25 0.06597 0.02443 0.00003 0.35806 51 A26 0.01609 -0.05123 0.00000 0.35832 52 A27 0.04042 -0.00752 -0.00002 0.36002 53 A28 0.03652 -0.08212 0.00000 0.36044 54 A29 0.05232 0.00317 -0.00006 0.36315 55 A30 -0.15618 0.03532 0.00000 0.37101 56 A31 0.06574 0.01814 -0.00002 0.37127 57 A32 0.05438 0.00574 -0.00002 0.42046 58 A33 -0.00901 0.00857 0.00004 0.43868 59 A34 -0.04403 -0.01220 0.00010 0.46778 60 A35 0.05468 -0.00157 0.00002 0.58471 61 A36 -0.00930 0.01261 0.00005 0.65961 62 A37 -0.04404 -0.01182 0.00001 1.10366 63 A38 -0.00287 0.00351 0.00004 1.14757 64 A39 0.00163 -0.00918 0.000001000.00000 65 A40 0.05106 0.03058 0.000001000.00000 66 A41 0.00105 -0.00315 0.000001000.00000 67 A42 -0.04185 -0.01772 0.000001000.00000 68 A43 -0.00995 -0.00564 0.000001000.00000 69 A44 0.05072 0.03525 0.000001000.00000 70 A45 0.00140 -0.01944 0.000001000.00000 71 A46 -0.00247 0.00939 0.000001000.00000 72 A47 -0.00967 -0.01106 0.000001000.00000 73 A48 -0.04192 -0.01354 0.000001000.00000 74 A49 0.00101 -0.00333 0.000001000.00000 75 D1 -0.11607 0.00771 0.000001000.00000 76 D2 0.00124 -0.14215 0.000001000.00000 77 D3 -0.06133 -0.01502 0.000001000.00000 78 D4 -0.00608 0.05671 0.000001000.00000 79 D5 0.11122 -0.09316 0.000001000.00000 80 D6 0.04866 0.03397 0.000001000.00000 81 D7 0.19905 -0.00122 0.000001000.00000 82 D8 0.10078 -0.04481 0.000001000.00000 83 D9 -0.00022 -0.01550 0.000001000.00000 84 D10 0.18118 -0.13762 0.000001000.00000 85 D11 0.09726 -0.05581 0.000001000.00000 86 D12 -0.18067 0.14219 0.000001000.00000 87 D13 0.00073 0.02007 0.000001000.00000 88 D14 -0.08319 0.10188 0.000001000.00000 89 D15 -0.09744 0.04418 0.000001000.00000 90 D16 0.08396 -0.07793 0.000001000.00000 91 D17 0.00004 0.00387 0.000001000.00000 92 D18 -0.13827 0.00643 0.000001000.00000 93 D19 -0.06942 -0.00533 0.000001000.00000 94 D20 0.01139 -0.00452 0.000001000.00000 95 D21 -0.07659 0.01691 0.000001000.00000 96 D22 -0.00774 0.00515 0.000001000.00000 97 D23 0.07306 0.00596 0.000001000.00000 98 D24 -0.00573 0.00914 0.000001000.00000 99 D25 0.06311 -0.00262 0.000001000.00000 100 D26 0.14392 -0.00180 0.000001000.00000 101 D27 0.11646 0.01814 0.000001000.00000 102 D28 0.00624 -0.01171 0.000001000.00000 103 D29 -0.00148 0.13695 0.000001000.00000 104 D30 -0.11171 0.10709 0.000001000.00000 105 D31 0.05347 0.01741 0.000001000.00000 106 D32 -0.05676 -0.01245 0.000001000.00000 107 D33 0.07765 -0.01529 0.000001000.00000 108 D34 0.00752 -0.00165 0.000001000.00000 109 D35 -0.07408 -0.00986 0.000001000.00000 110 D36 0.14032 0.00060 0.000001000.00000 111 D37 0.07018 0.01424 0.000001000.00000 112 D38 -0.01141 0.00602 0.000001000.00000 113 D39 0.00589 -0.01038 0.000001000.00000 114 D40 -0.06424 0.00325 0.000001000.00000 115 D41 -0.14583 -0.00496 0.000001000.00000 116 D42 -0.19919 -0.00808 0.000001000.00000 117 D43 -0.10073 0.01855 0.000001000.00000 118 D44 -0.06634 0.01257 0.000001000.00000 119 D45 -0.06598 0.01780 0.000001000.00000 120 D46 0.01326 -0.03404 0.000001000.00000 121 D47 0.01362 -0.02881 0.000001000.00000 122 D48 -0.07584 0.10448 0.000001000.00000 123 D49 -0.07549 0.10971 0.000001000.00000 124 D50 0.04074 -0.02260 0.000001000.00000 125 D51 0.04141 -0.02972 0.000001000.00000 126 D52 0.05980 -0.02486 0.000001000.00000 127 D53 0.04532 -0.09613 0.000001000.00000 128 D54 0.04600 -0.10324 0.000001000.00000 129 D55 0.06439 -0.09838 0.000001000.00000 130 D56 -0.04287 0.03353 0.000001000.00000 131 D57 -0.04220 0.02641 0.000001000.00000 132 D58 -0.02381 0.03127 0.000001000.00000 133 D59 0.05933 -0.03291 0.000001000.00000 134 D60 0.05903 -0.02530 0.000001000.00000 135 D61 -0.01319 0.00640 0.000001000.00000 136 D62 -0.01349 0.01401 0.000001000.00000 137 D63 0.07543 -0.15281 0.000001000.00000 138 D64 0.07512 -0.14520 0.000001000.00000 139 D65 -0.05251 0.02077 0.000001000.00000 140 D66 -0.03411 0.01509 0.000001000.00000 141 D67 -0.03340 0.00502 0.000001000.00000 142 D68 -0.06417 0.12398 0.000001000.00000 143 D69 -0.04577 0.11830 0.000001000.00000 144 D70 -0.04506 0.10823 0.000001000.00000 145 D71 0.02354 -0.02771 0.000001000.00000 146 D72 0.04194 -0.03339 0.000001000.00000 147 D73 0.04265 -0.04346 0.000001000.00000 148 D74 0.00040 0.02905 0.000001000.00000 149 D75 0.00504 0.02742 0.000001000.00000 150 D76 -0.00434 0.01845 0.000001000.00000 151 D77 0.00030 0.01682 0.000001000.00000 152 D78 -0.00019 -0.00992 0.000001000.00000 153 D79 -0.02641 -0.00001 0.000001000.00000 154 D80 0.00257 0.01864 0.000001000.00000 155 D81 -0.00274 -0.02400 0.000001000.00000 156 D82 -0.02896 -0.01408 0.000001000.00000 157 D83 0.00002 0.00457 0.000001000.00000 158 D84 0.02633 -0.00644 0.000001000.00000 159 D85 0.00011 0.00348 0.000001000.00000 160 D86 0.02910 0.02213 0.000001000.00000 RFO step: Lambda0=3.065360214D-08 Lambda=-4.71045991D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088653 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79845 0.00000 0.00000 0.00001 0.00001 2.79845 R2 2.63424 0.00006 0.00000 0.00007 0.00007 2.63431 R3 2.25201 0.00002 0.00000 0.00002 0.00002 2.25203 R4 2.58903 0.00004 0.00000 0.00040 0.00040 2.58943 R5 2.01273 0.00001 0.00000 0.00002 0.00002 2.01275 R6 4.21432 0.00006 0.00000 -0.00010 -0.00010 4.21421 R7 2.79796 0.00005 0.00000 0.00021 0.00021 2.79817 R8 2.01271 -0.00001 0.00000 -0.00004 -0.00004 2.01267 R9 4.21859 0.00001 0.00000 -0.00085 -0.00085 4.21774 R10 2.63460 0.00003 0.00000 -0.00003 -0.00003 2.63457 R11 2.25202 0.00003 0.00000 0.00002 0.00002 2.25204 R12 2.58991 0.00009 0.00000 0.00043 0.00043 2.59034 R13 2.02961 0.00000 0.00000 0.00001 0.00001 2.02962 R14 2.86776 0.00008 0.00000 0.00025 0.00025 2.86800 R15 2.59015 0.00006 0.00000 0.00021 0.00021 2.59036 R16 2.02961 0.00001 0.00000 0.00003 0.00003 2.02964 R17 2.86819 -0.00001 0.00000 -0.00014 -0.00014 2.86805 R18 2.63846 0.00005 0.00000 -0.00006 -0.00006 2.63840 R19 2.02619 -0.00002 0.00000 -0.00008 -0.00008 2.02611 R20 2.02613 0.00001 0.00000 0.00002 0.00002 2.02616 R21 2.04416 -0.00004 0.00000 -0.00013 -0.00013 2.04403 R22 2.05025 0.00003 0.00000 0.00009 0.00009 2.05034 R23 2.94866 -0.00005 0.00000 -0.00038 -0.00038 2.94828 R24 2.05031 0.00000 0.00000 -0.00001 -0.00001 2.05029 R25 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04406 A1 1.85212 0.00001 0.00000 0.00006 0.00006 1.85217 A2 2.29231 0.00002 0.00000 0.00006 0.00006 2.29237 A3 2.13872 -0.00003 0.00000 -0.00013 -0.00013 2.13859 A4 1.88785 0.00000 0.00000 -0.00002 -0.00002 1.88783 A5 2.10273 0.00001 0.00000 0.00035 0.00035 2.10308 A6 1.64827 -0.00001 0.00000 -0.00068 -0.00068 1.64759 A7 2.21535 0.00000 0.00000 0.00007 0.00007 2.21542 A8 1.87857 0.00000 0.00000 0.00004 0.00004 1.87860 A9 1.55935 -0.00002 0.00000 -0.00031 -0.00031 1.55904 A10 1.88813 0.00000 0.00000 -0.00011 -0.00011 1.88802 A11 2.21569 -0.00001 0.00000 0.00003 0.00003 2.21572 A12 1.87780 0.00001 0.00000 -0.00002 -0.00002 1.87778 A13 2.10317 0.00001 0.00000 -0.00001 -0.00001 2.10317 A14 1.64732 -0.00002 0.00000 0.00058 0.00058 1.64791 A15 1.55853 0.00000 0.00000 -0.00029 -0.00029 1.55824 A16 1.85209 -0.00001 0.00000 0.00004 0.00004 1.85213 A17 2.29255 0.00002 0.00000 0.00002 0.00002 2.29257 A18 2.13849 -0.00001 0.00000 -0.00006 -0.00006 2.13843 A19 1.93221 0.00000 0.00000 0.00007 0.00007 1.93228 A20 1.70880 0.00000 0.00000 -0.00003 -0.00003 1.70876 A21 1.71713 0.00000 0.00000 0.00011 0.00011 1.71724 A22 1.63826 0.00001 0.00000 0.00025 0.00025 1.63851 A23 2.07987 0.00001 0.00000 0.00013 0.00013 2.08000 A24 2.09707 -0.00002 0.00000 -0.00013 -0.00013 2.09694 A25 2.03535 0.00001 0.00000 -0.00013 -0.00013 2.03522 A26 1.70955 -0.00003 0.00000 0.00005 0.00005 1.70960 A27 1.71706 0.00001 0.00000 -0.00012 -0.00012 1.71693 A28 1.63873 0.00001 0.00000 0.00035 0.00035 1.63907 A29 2.07988 0.00000 0.00000 0.00008 0.00008 2.07996 A30 2.09702 -0.00002 0.00000 -0.00042 -0.00042 2.09660 A31 2.03493 0.00002 0.00000 0.00023 0.00023 2.03516 A32 2.07473 0.00003 0.00000 0.00015 0.00015 2.07487 A33 2.09502 -0.00002 0.00000 -0.00010 -0.00010 2.09492 A34 2.08574 -0.00001 0.00000 -0.00004 -0.00004 2.08571 A35 2.07508 -0.00004 0.00000 -0.00017 -0.00017 2.07490 A36 2.09486 0.00001 0.00000 0.00001 0.00001 2.09487 A37 2.08553 0.00003 0.00000 0.00016 0.00016 2.08570 A38 1.93123 0.00001 0.00000 -0.00003 -0.00003 1.93121 A39 1.86450 0.00002 0.00000 0.00034 0.00034 1.86484 A40 1.96293 0.00001 0.00000 0.00006 0.00006 1.96299 A41 1.86337 -0.00001 0.00000 -0.00020 -0.00020 1.86317 A42 1.93873 -0.00002 0.00000 -0.00007 -0.00007 1.93866 A43 1.89850 -0.00001 0.00000 -0.00011 -0.00011 1.89839 A44 1.96287 0.00003 0.00000 0.00014 0.00014 1.96301 A45 1.86480 -0.00001 0.00000 -0.00022 -0.00022 1.86457 A46 1.93126 -0.00002 0.00000 -0.00002 -0.00002 1.93123 A47 1.89851 -0.00001 0.00000 -0.00017 -0.00017 1.89834 A48 1.93858 -0.00001 0.00000 0.00019 0.00019 1.93877 A49 1.86326 0.00001 0.00000 0.00007 0.00007 1.86333 D1 -0.08812 0.00001 0.00000 0.00029 0.00029 -0.08782 D2 -2.84483 -0.00002 0.00000 -0.00065 -0.00065 -2.84548 D3 1.83519 0.00000 0.00000 0.00007 0.00007 1.83526 D4 3.06388 0.00002 0.00000 0.00078 0.00078 3.06466 D5 0.30717 -0.00001 0.00000 -0.00017 -0.00017 0.30700 D6 -1.29599 0.00002 0.00000 0.00056 0.00056 -1.29544 D7 0.14700 -0.00001 0.00000 -0.00029 -0.00029 0.14671 D8 -3.00387 -0.00002 0.00000 -0.00071 -0.00071 -3.00458 D9 0.00055 0.00000 0.00000 -0.00018 -0.00018 0.00037 D10 -2.72714 -0.00001 0.00000 0.00004 0.00004 -2.72710 D11 1.76102 -0.00002 0.00000 0.00043 0.00043 1.76145 D12 2.72540 0.00003 0.00000 0.00092 0.00092 2.72632 D13 -0.00229 0.00002 0.00000 0.00114 0.00114 -0.00115 D14 -1.79731 0.00002 0.00000 0.00153 0.00153 -1.79579 D15 -1.76117 0.00000 0.00000 0.00058 0.00058 -1.76060 D16 1.79432 0.00000 0.00000 0.00080 0.00080 1.79511 D17 -0.00070 -0.00001 0.00000 0.00118 0.00118 0.00048 D18 -0.94930 0.00001 0.00000 -0.00083 -0.00083 -0.95013 D19 1.16600 0.00001 0.00000 -0.00077 -0.00077 1.16524 D20 -3.06439 0.00003 0.00000 -0.00048 -0.00048 -3.06487 D21 0.98206 0.00001 0.00000 -0.00109 -0.00109 0.98097 D22 3.09736 0.00001 0.00000 -0.00103 -0.00103 3.09633 D23 -1.13304 0.00003 0.00000 -0.00074 -0.00074 -1.13378 D24 -3.05280 0.00000 0.00000 -0.00113 -0.00113 -3.05393 D25 -0.93750 0.00000 0.00000 -0.00107 -0.00107 -0.93857 D26 1.11529 0.00002 0.00000 -0.00078 -0.00078 1.11450 D27 0.08720 0.00000 0.00000 0.00000 0.00000 0.08720 D28 -3.06511 0.00001 0.00000 0.00023 0.00023 -3.06488 D29 2.84651 0.00000 0.00000 -0.00019 -0.00019 2.84632 D30 -0.30580 0.00001 0.00000 0.00004 0.00004 -0.30576 D31 -1.83499 0.00000 0.00000 -0.00018 -0.00018 -1.83516 D32 1.29589 0.00000 0.00000 0.00005 0.00005 1.29595 D33 -0.98070 -0.00001 0.00000 -0.00110 -0.00110 -0.98180 D34 -3.09581 -0.00002 0.00000 -0.00125 -0.00125 -3.09706 D35 1.13423 -0.00003 0.00000 -0.00119 -0.00119 1.13304 D36 0.95046 -0.00001 0.00000 -0.00101 -0.00101 0.94945 D37 -1.16466 -0.00002 0.00000 -0.00116 -0.00116 -1.16581 D38 3.06539 -0.00003 0.00000 -0.00110 -0.00110 3.06429 D39 3.05431 0.00000 0.00000 -0.00102 -0.00102 3.05330 D40 0.93920 -0.00001 0.00000 -0.00117 -0.00117 0.93803 D41 -1.11394 -0.00002 0.00000 -0.00111 -0.00111 -1.11505 D42 -0.14667 0.00001 0.00000 0.00018 0.00018 -0.14649 D43 3.00446 0.00000 0.00000 -0.00002 -0.00002 3.00444 D44 1.13096 0.00001 0.00000 0.00000 0.00000 1.13096 D45 -1.75868 0.00000 0.00000 -0.00004 -0.00004 -1.75872 D46 2.95042 0.00001 0.00000 0.00015 0.00015 2.95057 D47 0.06078 0.00000 0.00000 0.00011 0.00011 0.06089 D48 -0.59991 0.00001 0.00000 -0.00025 -0.00025 -0.60016 D49 2.79364 -0.00001 0.00000 -0.00029 -0.00029 2.79335 D50 0.97382 0.00000 0.00000 -0.00087 -0.00087 0.97294 D51 2.99577 0.00001 0.00000 -0.00093 -0.00093 2.99484 D52 -1.20571 0.00001 0.00000 -0.00080 -0.00080 -1.20652 D53 2.74465 0.00000 0.00000 -0.00078 -0.00078 2.74387 D54 -1.51658 0.00000 0.00000 -0.00084 -0.00084 -1.51742 D55 0.56512 0.00001 0.00000 -0.00071 -0.00071 0.56441 D56 -0.79561 0.00000 0.00000 -0.00111 -0.00111 -0.79672 D57 1.22634 0.00000 0.00000 -0.00117 -0.00117 1.22518 D58 -2.97514 0.00001 0.00000 -0.00104 -0.00104 -2.97618 D59 -1.13114 0.00000 0.00000 0.00003 0.00003 -1.13111 D60 1.75862 0.00000 0.00000 0.00006 0.00006 1.75867 D61 -2.95098 0.00000 0.00000 0.00012 0.00012 -2.95086 D62 -0.06122 0.00000 0.00000 0.00015 0.00015 -0.06107 D63 0.60073 -0.00001 0.00000 0.00037 0.00037 0.60110 D64 -2.79270 -0.00001 0.00000 0.00041 0.00041 -2.79230 D65 1.20748 -0.00002 0.00000 -0.00115 -0.00115 1.20633 D66 -2.99383 -0.00002 0.00000 -0.00143 -0.00143 -2.99526 D67 -0.97183 -0.00002 0.00000 -0.00149 -0.00149 -0.97331 D68 -0.56451 0.00001 0.00000 -0.00135 -0.00135 -0.56585 D69 1.51737 0.00001 0.00000 -0.00163 -0.00163 1.51574 D70 -2.74381 0.00000 0.00000 -0.00168 -0.00168 -2.74549 D71 2.97700 0.00000 0.00000 -0.00107 -0.00107 2.97593 D72 -1.22431 0.00000 0.00000 -0.00135 -0.00135 -1.22566 D73 0.79769 0.00000 0.00000 -0.00141 -0.00141 0.79629 D74 -0.00080 0.00001 0.00000 0.00043 0.00043 -0.00036 D75 2.89020 0.00001 0.00000 0.00046 0.00046 2.89066 D76 -2.89192 0.00001 0.00000 0.00041 0.00041 -2.89150 D77 -0.00091 0.00001 0.00000 0.00044 0.00044 -0.00048 D78 -0.00061 0.00000 0.00000 0.00143 0.00143 0.00081 D79 -2.06272 -0.00001 0.00000 0.00173 0.00173 -2.06098 D80 2.17467 0.00000 0.00000 0.00165 0.00165 2.17631 D81 -2.17603 -0.00001 0.00000 0.00147 0.00147 -2.17455 D82 2.04506 -0.00001 0.00000 0.00178 0.00178 2.04683 D83 -0.00075 -0.00001 0.00000 0.00169 0.00169 0.00095 D84 2.06115 0.00002 0.00000 0.00182 0.00182 2.06297 D85 -0.00095 0.00001 0.00000 0.00213 0.00213 0.00117 D86 -2.04676 0.00002 0.00000 0.00204 0.00204 -2.04472 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004033 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-2.202561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338971 1.157692 0.064076 2 6 0 0.274501 0.698637 -0.857429 3 6 0 0.269739 -0.671622 -0.855809 4 6 0 1.330481 -1.136109 0.067034 5 8 0 1.849986 0.009743 0.667700 6 1 0 -0.086352 1.338998 -1.628246 7 1 0 -0.096351 -1.311508 -1.624492 8 8 0 1.742768 2.249615 0.318755 9 8 0 1.726454 -2.230220 0.324608 10 6 0 -1.406076 -1.338700 0.458791 11 6 0 -1.394159 1.381635 0.454929 12 6 0 -1.021359 0.719526 1.595811 13 6 0 -1.027266 -0.676641 1.597710 14 1 0 -1.245766 -2.398561 0.391430 15 1 0 -1.225099 2.439967 0.384861 16 1 0 -0.516564 1.246461 2.381351 17 1 0 -0.526551 -1.205697 2.384467 18 6 0 -2.480484 -0.755186 -0.440386 19 1 0 -2.390540 -1.145651 -1.445086 20 1 0 -3.434372 -1.099958 -0.055110 21 6 0 -2.474073 0.804962 -0.442104 22 1 0 -3.424635 1.158349 -0.056484 23 1 0 -2.381884 1.192581 -1.447718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480877 0.000000 3 C 2.309943 1.370269 0.000000 4 C 2.293818 2.309982 1.480730 0.000000 5 O 1.394017 2.298422 2.298373 1.394153 0.000000 6 H 2.219994 1.065099 2.183129 3.317762 3.284462 7 H 3.317884 2.183254 1.065058 2.219882 3.284521 8 O 1.191726 2.438185 3.476067 3.420010 2.269423 9 O 3.419937 3.476145 2.438161 1.191729 2.269451 10 C 3.731361 2.950850 2.231933 2.771869 3.530422 11 C 2.770003 2.230066 2.949993 3.730034 3.528716 12 C 2.847694 2.774541 3.100431 3.363285 3.099968 13 C 3.363909 3.100595 2.775248 2.848341 3.100745 14 H 4.408510 3.669264 2.614322 2.887225 3.931912 15 H 2.884717 2.612339 3.668214 4.406849 3.929648 16 H 2.969959 3.378696 3.844024 3.800562 3.172795 17 H 3.801315 3.844225 3.379157 2.970505 3.173722 18 C 4.301374 3.142844 2.782676 3.863422 4.534968 19 H 4.635969 3.293810 2.765689 4.016540 4.876562 20 H 5.281666 4.199334 3.813795 4.766555 5.447782 21 C 3.862634 2.781808 3.143240 4.301349 4.534481 22 H 4.765132 3.812671 4.199538 5.281185 5.446592 23 H 4.016404 2.765647 3.294953 4.636693 4.876764 6 7 8 9 10 6 H 0.000000 7 H 2.650527 0.000000 8 O 2.822360 4.454230 0.000000 9 O 4.454124 2.822346 4.479869 0.000000 10 C 3.642453 2.460932 4.776069 3.259686 0.000000 11 C 2.460040 3.641608 3.257645 4.775008 2.720363 12 C 3.413580 3.918046 3.407704 4.226989 2.382669 13 C 3.918534 3.413537 4.227504 3.408426 1.370749 14 H 4.403712 2.562573 5.526496 2.977733 1.074031 15 H 2.561538 4.402855 2.974700 5.525029 3.783720 16 H 4.033673 4.771431 3.219504 4.620458 3.342233 17 H 4.771909 4.033363 4.621273 3.220046 2.121198 18 C 3.395362 2.719501 5.238414 4.523192 1.517683 19 H 3.393568 2.307162 5.632335 4.610612 2.152019 20 H 4.430858 3.694604 6.177556 5.296773 2.105963 21 C 2.719070 3.395739 4.521911 5.238759 2.558811 22 H 3.694213 4.431288 5.294688 6.177487 3.251975 23 H 2.307270 3.394904 4.609827 5.633396 3.315775 11 12 13 14 15 11 C 0.000000 12 C 1.370759 0.000000 13 C 2.382658 1.396181 0.000000 14 H 3.783640 3.350128 2.113732 0.000000 15 H 1.074038 2.113724 3.350132 4.838577 0.000000 16 H 2.121214 1.072171 2.138511 4.216361 2.431554 17 H 3.342178 2.138527 1.072196 2.431541 4.216310 18 C 2.558846 2.906875 2.504365 2.217460 3.530726 19 H 3.315117 3.821072 3.367059 2.500616 4.190896 20 H 3.252831 3.443646 2.950453 2.583750 4.195895 21 C 1.517706 2.504152 2.906757 3.530733 2.217442 22 H 2.105762 2.949302 3.442517 4.195200 2.583658 23 H 2.152070 3.367177 3.821467 4.191603 2.500494 16 17 18 19 20 16 H 0.000000 17 H 2.452181 0.000000 18 C 3.978161 3.464189 0.000000 19 H 4.886266 4.259523 1.081653 0.000000 20 H 4.467172 3.797123 1.084993 1.738881 0.000000 21 C 3.463908 3.978077 1.560162 2.194958 2.168100 22 H 3.795745 4.466078 2.168045 2.882010 2.258328 23 H 4.259588 4.886681 2.195048 2.338249 2.881462 21 22 23 21 C 0.000000 22 H 1.084967 0.000000 23 H 1.081669 1.738975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.455915 1.146827 -0.221564 2 6 0 0.345219 0.685110 -1.085374 3 6 0 0.345535 -0.685159 -1.085692 4 6 0 1.455940 -1.146991 -0.221821 5 8 0 2.002749 -0.000058 0.351943 6 1 0 -0.058794 1.325203 -1.834701 7 1 0 -0.058936 -1.325324 -1.834652 8 8 0 1.868819 2.239887 0.012833 9 8 0 1.869138 -2.239982 0.012391 10 6 0 -1.254904 -1.360304 0.315841 11 6 0 -1.253108 1.360058 0.315694 12 6 0 -0.817232 0.697742 1.433876 13 6 0 -0.817950 -0.698438 1.433857 14 1 0 -1.094584 -2.419467 0.238283 15 1 0 -1.091901 2.419109 0.238350 16 1 0 -0.272943 1.225449 2.192048 17 1 0 -0.273827 -1.226731 2.191775 18 6 0 -2.378119 -0.779530 -0.523474 19 1 0 -2.340784 -1.168250 -1.532175 20 1 0 -3.308704 -1.128387 -0.088136 21 6 0 -2.377484 0.780631 -0.523039 22 1 0 -3.307270 1.129941 -0.086420 23 1 0 -2.340788 1.170000 -1.531530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366257 0.8948895 0.6724661 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6671179929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 -0.000046 -0.000181 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368078 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0019 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 -0.000045035 0.000012903 -0.000032121 2 6 0.000059286 -0.000109061 0.000000602 3 6 -0.000063486 0.000078432 0.000040344 4 6 -0.000015384 -0.000001039 -0.000016516 5 8 0.000010972 -0.000014605 0.000010876 6 1 0.000005001 -0.000000440 0.000010934 7 1 0.000016183 0.000002233 -0.000020878 8 8 0.000014109 0.000014646 0.000005130 9 8 -0.000005098 -0.000006761 0.000008629 10 6 0.000052501 0.000010306 0.000003139 11 6 -0.000037054 0.000029214 -0.000010601 12 6 0.000013034 0.000001273 0.000022439 13 6 0.000001299 -0.000020499 -0.000036773 14 1 -0.000001476 0.000007007 0.000001330 15 1 -0.000007480 -0.000007362 0.000010658 16 1 0.000019299 0.000004023 0.000003206 17 1 -0.000016430 0.000001643 0.000004304 18 6 -0.000000110 0.000002447 -0.000002848 19 1 0.000003999 -0.000008317 -0.000014110 20 1 0.000015200 -0.000007908 0.000007578 21 6 -0.000007213 0.000008829 0.000023335 22 1 -0.000008180 0.000013875 -0.000011853 23 1 -0.000003936 -0.000010837 -0.000006804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109061 RMS 0.000025072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071931 RMS 0.000010825 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 20 22 23 26 33 36 42 43 45 46 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 --- -0.08559 -0.00021 0.00543 0.01100 0.01464 Eigenvalues --- 0.01660 0.01944 0.02082 0.02423 0.02603 Eigenvalues --- 0.02709 0.03104 0.03509 0.03716 0.04519 Eigenvalues --- 0.04878 0.05089 0.05249 0.06209 0.06742 Eigenvalues --- 0.07032 0.07239 0.07502 0.07877 0.08379 Eigenvalues --- 0.08929 0.09102 0.09819 0.11315 0.11557 Eigenvalues --- 0.11974 0.13178 0.13565 0.14582 0.15520 Eigenvalues --- 0.16030 0.20678 0.20873 0.24708 0.24982 Eigenvalues --- 0.25829 0.26648 0.27923 0.29377 0.30273 Eigenvalues --- 0.35520 0.35529 0.35788 0.35802 0.35807 Eigenvalues --- 0.35834 0.36003 0.36045 0.36361 0.37102 Eigenvalues --- 0.37130 0.42171 0.44013 0.46989 0.58471 Eigenvalues --- 0.65986 1.10367 1.147581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.55960 0.47992 0.26367 -0.17249 -0.15143 D64 D12 D2 D10 D29 1 -0.14561 0.14394 -0.14392 -0.13814 0.13761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00345 -0.00663 0.00001 -0.08559 2 R2 0.06768 0.03069 0.00001 -0.00021 3 R3 -0.00046 0.00330 0.00000 0.00543 4 R4 0.01772 -0.17249 0.00001 0.01100 5 R5 0.00321 -0.00332 -0.00003 0.01464 6 R6 -0.34268 0.55960 0.00000 0.01660 7 R7 0.00338 -0.00376 0.00001 0.01944 8 R8 0.00322 -0.00308 0.00001 0.02082 9 R9 -0.33340 0.47992 0.00001 0.02423 10 R10 0.06759 0.02036 0.00001 0.02603 11 R11 -0.00046 0.00356 0.00001 0.02709 12 R12 0.02602 -0.09054 0.00000 0.03104 13 R13 0.00110 -0.00280 0.00001 0.03509 14 R14 0.00914 0.00859 0.00000 0.03716 15 R15 0.02569 -0.11917 0.00000 0.04519 16 R16 0.00110 -0.00330 -0.00001 0.04878 17 R17 0.00876 0.01094 0.00000 0.05089 18 R18 -0.25475 0.26367 0.00000 0.05249 19 R19 -0.00023 0.00432 0.00000 0.06209 20 R20 -0.00023 0.00635 0.00000 0.06742 21 R21 0.00046 0.00277 -0.00001 0.07032 22 R22 -0.00065 0.00251 0.00000 0.07239 23 R23 -0.25896 -0.01049 0.00000 0.07502 24 R24 -0.00065 0.00392 -0.00002 0.07877 25 R25 0.00046 0.00101 0.00001 0.08379 26 A1 -0.06977 -0.01445 0.00000 0.08929 27 A2 0.00675 0.00869 -0.00001 0.09102 28 A3 0.06199 0.00530 0.00002 0.09819 29 A4 0.02997 0.03205 -0.00001 0.11315 30 A5 -0.13676 0.00651 -0.00003 0.11557 31 A6 0.06896 -0.06309 -0.00001 0.11974 32 A7 0.04995 0.02323 0.00000 0.13178 33 A8 0.02108 -0.00538 0.00003 0.13565 34 A9 0.03012 -0.07930 0.00002 0.14582 35 A10 0.03029 0.02960 0.00002 0.15520 36 A11 0.05088 0.02119 0.00000 0.16030 37 A12 0.02977 0.01289 0.00002 0.20678 38 A13 -0.13803 -0.00324 0.00005 0.20873 39 A14 0.06599 -0.04904 0.00001 0.24708 40 A15 0.02495 -0.07784 0.00000 0.24982 41 A16 -0.06989 -0.01236 -0.00005 0.25829 42 A17 0.00683 0.00113 0.00005 0.26648 43 A18 0.06207 0.01095 0.00000 0.27923 44 A19 0.04593 -0.03594 0.00000 0.29377 45 A20 0.01180 -0.03267 -0.00002 0.30273 46 A21 0.04862 -0.02265 0.00001 0.35520 47 A22 0.03314 -0.06548 0.00001 0.35529 48 A23 0.05267 0.00040 0.00001 0.35788 49 A24 -0.15683 0.02353 0.00000 0.35802 50 A25 0.06596 0.02441 -0.00001 0.35807 51 A26 0.01613 -0.05095 -0.00001 0.35834 52 A27 0.04044 -0.00800 0.00000 0.36003 53 A28 0.03646 -0.08160 -0.00001 0.36045 54 A29 0.05229 0.00373 0.00001 0.36361 55 A30 -0.15613 0.03453 0.00000 0.37102 56 A31 0.06571 0.01827 0.00001 0.37130 57 A32 0.05435 0.00618 -0.00004 0.42171 58 A33 -0.00900 0.00825 -0.00003 0.44013 59 A34 -0.04401 -0.01271 0.00000 0.46989 60 A35 0.05467 -0.00185 0.00002 0.58471 61 A36 -0.00929 0.01252 -0.00001 0.65986 62 A37 -0.04404 -0.01169 -0.00001 1.10367 63 A38 -0.00285 0.00360 0.00002 1.14758 64 A39 0.00157 -0.00825 0.000001000.00000 65 A40 0.05107 0.03059 0.000001000.00000 66 A41 0.00107 -0.00357 0.000001000.00000 67 A42 -0.04186 -0.01777 0.000001000.00000 68 A43 -0.00994 -0.00621 0.000001000.00000 69 A44 0.05067 0.03552 0.000001000.00000 70 A45 0.00146 -0.02012 0.000001000.00000 71 A46 -0.00248 0.00924 0.000001000.00000 72 A47 -0.00963 -0.01176 0.000001000.00000 73 A48 -0.04193 -0.01270 0.000001000.00000 74 A49 0.00100 -0.00298 0.000001000.00000 75 D1 -0.11607 0.00825 0.000001000.00000 76 D2 0.00144 -0.14392 0.000001000.00000 77 D3 -0.06135 -0.01487 0.000001000.00000 78 D4 -0.00616 0.05815 0.000001000.00000 79 D5 0.11136 -0.09402 0.000001000.00000 80 D6 0.04856 0.03504 0.000001000.00000 81 D7 0.19906 -0.00123 0.000001000.00000 82 D8 0.10085 -0.04563 0.000001000.00000 83 D9 -0.00022 -0.01629 0.000001000.00000 84 D10 0.18119 -0.13814 0.000001000.00000 85 D11 0.09723 -0.05475 0.000001000.00000 86 D12 -0.18074 0.14394 0.000001000.00000 87 D13 0.00067 0.02209 0.000001000.00000 88 D14 -0.08328 0.10548 0.000001000.00000 89 D15 -0.09748 0.04418 0.000001000.00000 90 D16 0.08393 -0.07767 0.000001000.00000 91 D17 -0.00002 0.00572 0.000001000.00000 92 D18 -0.13816 0.00500 0.000001000.00000 93 D19 -0.06934 -0.00622 0.000001000.00000 94 D20 0.01145 -0.00525 0.000001000.00000 95 D21 -0.07645 0.01490 0.000001000.00000 96 D22 -0.00763 0.00368 0.000001000.00000 97 D23 0.07315 0.00465 0.000001000.00000 98 D24 -0.00560 0.00700 0.000001000.00000 99 D25 0.06322 -0.00421 0.000001000.00000 100 D26 0.14401 -0.00325 0.000001000.00000 101 D27 0.11645 0.01891 0.000001000.00000 102 D28 0.00620 -0.01198 0.000001000.00000 103 D29 -0.00147 0.13761 0.000001000.00000 104 D30 -0.11172 0.10673 0.000001000.00000 105 D31 0.05345 0.01763 0.000001000.00000 106 D32 -0.05680 -0.01325 0.000001000.00000 107 D33 0.07777 -0.01715 0.000001000.00000 108 D34 0.00765 -0.00349 0.000001000.00000 109 D35 -0.07396 -0.01173 0.000001000.00000 110 D36 0.14043 -0.00096 0.000001000.00000 111 D37 0.07031 0.01270 0.000001000.00000 112 D38 -0.01130 0.00445 0.000001000.00000 113 D39 0.00602 -0.01214 0.000001000.00000 114 D40 -0.06410 0.00152 0.000001000.00000 115 D41 -0.14571 -0.00673 0.000001000.00000 116 D42 -0.19919 -0.00851 0.000001000.00000 117 D43 -0.10072 0.01905 0.000001000.00000 118 D44 -0.06633 0.01337 0.000001000.00000 119 D45 -0.06599 0.01964 0.000001000.00000 120 D46 0.01328 -0.03322 0.000001000.00000 121 D47 0.01362 -0.02695 0.000001000.00000 122 D48 -0.07585 0.10507 0.000001000.00000 123 D49 -0.07551 0.11134 0.000001000.00000 124 D50 0.04085 -0.02413 0.000001000.00000 125 D51 0.04152 -0.03117 0.000001000.00000 126 D52 0.05991 -0.02639 0.000001000.00000 127 D53 0.04544 -0.09771 0.000001000.00000 128 D54 0.04611 -0.10475 0.000001000.00000 129 D55 0.06450 -0.09996 0.000001000.00000 130 D56 -0.04277 0.03169 0.000001000.00000 131 D57 -0.04209 0.02465 0.000001000.00000 132 D58 -0.02370 0.02944 0.000001000.00000 133 D59 0.05937 -0.03218 0.000001000.00000 134 D60 0.05906 -0.02636 0.000001000.00000 135 D61 -0.01319 0.00735 0.000001000.00000 136 D62 -0.01350 0.01318 0.000001000.00000 137 D63 0.07538 -0.15143 0.000001000.00000 138 D64 0.07508 -0.14561 0.000001000.00000 139 D65 -0.05243 0.01899 0.000001000.00000 140 D66 -0.03400 0.01216 0.000001000.00000 141 D67 -0.03327 0.00204 0.000001000.00000 142 D68 -0.06404 0.12163 0.000001000.00000 143 D69 -0.04560 0.11481 0.000001000.00000 144 D70 -0.04488 0.10469 0.000001000.00000 145 D71 0.02366 -0.02976 0.000001000.00000 146 D72 0.04210 -0.03659 0.000001000.00000 147 D73 0.04282 -0.04671 0.000001000.00000 148 D74 0.00033 0.02860 0.000001000.00000 149 D75 0.00500 0.02591 0.000001000.00000 150 D76 -0.00441 0.01975 0.000001000.00000 151 D77 0.00026 0.01706 0.000001000.00000 152 D78 -0.00029 -0.00751 0.000001000.00000 153 D79 -0.02657 0.00356 0.000001000.00000 154 D80 0.00242 0.02172 0.000001000.00000 155 D81 -0.00286 -0.02166 0.000001000.00000 156 D82 -0.02913 -0.01059 0.000001000.00000 157 D83 -0.00015 0.00756 0.000001000.00000 158 D84 0.02617 -0.00322 0.000001000.00000 159 D85 -0.00010 0.00785 0.000001000.00000 160 D86 0.02888 0.02600 0.000001000.00000 RFO step: Lambda0=2.263679334D-09 Lambda=-2.10448340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07172768 RMS(Int)= 0.00251511 Iteration 2 RMS(Cart)= 0.00333538 RMS(Int)= 0.00069197 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00069196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79845 -0.00002 0.00000 -0.00840 -0.00854 2.78991 R2 2.63431 0.00002 0.00000 0.00458 0.00486 2.63917 R3 2.25203 0.00002 0.00000 0.00154 0.00154 2.25357 R4 2.58943 -0.00007 0.00000 -0.01447 -0.01532 2.57411 R5 2.01275 -0.00001 0.00000 -0.00096 -0.00096 2.01178 R6 4.21421 0.00003 0.00000 0.02310 0.02296 4.23717 R7 2.79817 -0.00001 0.00000 0.00036 0.00027 2.79845 R8 2.01267 0.00001 0.00000 0.00225 0.00225 2.01492 R9 4.21774 -0.00004 0.00000 -0.04515 -0.04529 4.17245 R10 2.63457 0.00000 0.00000 -0.00177 -0.00145 2.63311 R11 2.25204 0.00001 0.00000 0.00044 0.00044 2.25249 R12 2.59034 -0.00003 0.00000 -0.00290 -0.00293 2.58741 R13 2.02962 -0.00001 0.00000 -0.00099 -0.00099 2.02863 R14 2.86800 -0.00001 0.00000 -0.00012 0.00006 2.86807 R15 2.59036 0.00002 0.00000 0.00266 0.00274 2.59310 R16 2.02964 -0.00001 0.00000 -0.00197 -0.00197 2.02767 R17 2.86805 0.00001 0.00000 -0.00060 -0.00044 2.86761 R18 2.63840 0.00001 0.00000 -0.00113 -0.00108 2.63731 R19 2.02611 0.00001 0.00000 0.00195 0.00195 2.02806 R20 2.02616 -0.00001 0.00000 -0.00070 -0.00070 2.02546 R21 2.04403 0.00002 0.00000 0.00297 0.00297 2.04700 R22 2.05034 -0.00001 0.00000 -0.00112 -0.00112 2.04922 R23 2.94828 0.00001 0.00000 0.00307 0.00349 2.95177 R24 2.05029 0.00001 0.00000 0.00149 0.00149 2.05178 R25 2.04406 0.00000 0.00000 0.00051 0.00051 2.04456 A1 1.85217 -0.00001 0.00000 -0.00386 -0.00432 1.84785 A2 2.29237 0.00001 0.00000 0.00574 0.00598 2.29835 A3 2.13859 0.00000 0.00000 -0.00185 -0.00162 2.13697 A4 1.88783 0.00002 0.00000 0.00713 0.00740 1.89523 A5 2.10308 -0.00001 0.00000 -0.00127 -0.00105 2.10202 A6 1.64759 -0.00001 0.00000 -0.03567 -0.03483 1.61277 A7 2.21542 -0.00001 0.00000 -0.00208 -0.00256 2.21286 A8 1.87860 0.00000 0.00000 0.00565 0.00411 1.88271 A9 1.55904 0.00000 0.00000 0.01595 0.01660 1.57564 A10 1.88802 0.00001 0.00000 -0.00175 -0.00161 1.88641 A11 2.21572 -0.00001 0.00000 -0.00246 -0.00287 2.21285 A12 1.87778 0.00002 0.00000 -0.00001 -0.00176 1.87602 A13 2.10317 0.00000 0.00000 -0.00932 -0.00955 2.09362 A14 1.64791 -0.00002 0.00000 0.02036 0.02139 1.66930 A15 1.55824 0.00001 0.00000 0.01199 0.01268 1.57092 A16 1.85213 0.00000 0.00000 0.00057 0.00018 1.85231 A17 2.29257 0.00000 0.00000 -0.00069 -0.00049 2.29208 A18 2.13843 0.00000 0.00000 0.00011 0.00030 2.13873 A19 1.93228 -0.00002 0.00000 -0.00331 -0.00319 1.92908 A20 1.70876 0.00000 0.00000 -0.00592 -0.00549 1.70328 A21 1.71724 0.00000 0.00000 0.01722 0.01762 1.73486 A22 1.63851 0.00000 0.00000 -0.01226 -0.01321 1.62530 A23 2.08000 0.00000 0.00000 -0.00341 -0.00333 2.07667 A24 2.09694 0.00000 0.00000 0.01459 0.01355 2.11049 A25 2.03522 -0.00001 0.00000 -0.01066 -0.00960 2.02563 A26 1.70960 -0.00002 0.00000 -0.00672 -0.00643 1.70317 A27 1.71693 0.00001 0.00000 0.00363 0.00392 1.72085 A28 1.63907 0.00000 0.00000 0.01432 0.01346 1.65253 A29 2.07996 0.00000 0.00000 -0.00129 -0.00125 2.07871 A30 2.09660 0.00001 0.00000 -0.01219 -0.01314 2.08347 A31 2.03516 0.00000 0.00000 0.00914 0.01006 2.04521 A32 2.07487 -0.00001 0.00000 -0.00505 -0.00588 2.06900 A33 2.09492 0.00001 0.00000 0.00433 0.00473 2.09965 A34 2.08571 0.00000 0.00000 -0.00037 0.00001 2.08571 A35 2.07490 0.00001 0.00000 0.00632 0.00538 2.08029 A36 2.09487 0.00000 0.00000 -0.00556 -0.00511 2.08976 A37 2.08570 0.00000 0.00000 -0.00064 -0.00018 2.08552 A38 1.93121 0.00000 0.00000 -0.00878 -0.00771 1.92349 A39 1.86484 -0.00001 0.00000 0.00017 0.00123 1.86608 A40 1.96299 0.00001 0.00000 -0.00017 -0.00368 1.95931 A41 1.86317 0.00000 0.00000 0.00027 -0.00028 1.86289 A42 1.93866 0.00000 0.00000 -0.00048 0.00046 1.93912 A43 1.89839 0.00001 0.00000 0.00947 0.01052 1.90891 A44 1.96301 -0.00001 0.00000 -0.00033 -0.00394 1.95907 A45 1.86457 0.00000 0.00000 0.00146 0.00240 1.86698 A46 1.93123 0.00001 0.00000 0.00278 0.00395 1.93518 A47 1.89834 0.00001 0.00000 0.01114 0.01214 1.91048 A48 1.93877 -0.00001 0.00000 -0.01268 -0.01157 1.92720 A49 1.86333 -0.00001 0.00000 -0.00159 -0.00210 1.86123 D1 -0.08782 0.00000 0.00000 -0.02596 -0.02579 -0.11361 D2 -2.84548 -0.00001 0.00000 -0.03458 -0.03444 -2.87992 D3 1.83526 0.00000 0.00000 -0.03193 -0.03310 1.80217 D4 3.06466 0.00000 0.00000 -0.03022 -0.02994 3.03472 D5 0.30700 0.00000 0.00000 -0.03885 -0.03859 0.26842 D6 -1.29544 0.00000 0.00000 -0.03620 -0.03725 -1.33268 D7 0.14671 0.00000 0.00000 0.01457 0.01412 0.16083 D8 -3.00458 0.00000 0.00000 0.01843 0.01786 -2.98672 D9 0.00037 0.00000 0.00000 0.02649 0.02654 0.02692 D10 -2.72710 0.00001 0.00000 0.06355 0.06337 -2.66373 D11 1.76145 -0.00002 0.00000 0.04864 0.04921 1.81066 D12 2.72632 0.00000 0.00000 0.03627 0.03655 2.76287 D13 -0.00115 0.00001 0.00000 0.07333 0.07337 0.07222 D14 -1.79579 -0.00001 0.00000 0.05842 0.05922 -1.73657 D15 -1.76060 0.00001 0.00000 0.06149 0.06114 -1.69946 D16 1.79511 0.00001 0.00000 0.09855 0.09796 1.89308 D17 0.00048 -0.00001 0.00000 0.08364 0.08381 0.08429 D18 -0.95013 0.00000 0.00000 -0.06598 -0.06595 -1.01608 D19 1.16524 -0.00001 0.00000 -0.06813 -0.06792 1.09731 D20 -3.06487 -0.00001 0.00000 -0.05534 -0.05416 -3.11904 D21 0.98097 0.00001 0.00000 -0.07037 -0.07000 0.91097 D22 3.09633 0.00000 0.00000 -0.07252 -0.07197 3.02436 D23 -1.13378 0.00001 0.00000 -0.05972 -0.05821 -1.19199 D24 -3.05393 0.00001 0.00000 -0.06489 -0.06493 -3.11886 D25 -0.93857 0.00000 0.00000 -0.06704 -0.06690 -1.00547 D26 1.11450 0.00000 0.00000 -0.05425 -0.05314 1.06137 D27 0.08720 0.00000 0.00000 -0.01721 -0.01738 0.06982 D28 -3.06488 0.00000 0.00000 -0.01873 -0.01913 -3.08401 D29 2.84632 0.00000 0.00000 -0.04967 -0.04953 2.79679 D30 -0.30576 -0.00001 0.00000 -0.05118 -0.05129 -0.35704 D31 -1.83516 -0.00001 0.00000 -0.02455 -0.02331 -1.85847 D32 1.29595 -0.00001 0.00000 -0.02606 -0.02506 1.27088 D33 -0.98180 0.00000 0.00000 -0.07274 -0.07301 -1.05481 D34 -3.09706 0.00000 0.00000 -0.07201 -0.07256 3.11357 D35 1.13304 0.00000 0.00000 -0.06128 -0.06263 1.07041 D36 0.94945 0.00001 0.00000 -0.06712 -0.06717 0.88228 D37 -1.16581 0.00001 0.00000 -0.06639 -0.06671 -1.23252 D38 3.06429 0.00001 0.00000 -0.05566 -0.05678 3.00751 D39 3.05330 0.00000 0.00000 -0.07485 -0.07457 2.97873 D40 0.93803 0.00000 0.00000 -0.07412 -0.07411 0.86392 D41 -1.11505 0.00001 0.00000 -0.06339 -0.06418 -1.17923 D42 -0.14649 0.00000 0.00000 0.00082 0.00117 -0.14532 D43 3.00444 0.00000 0.00000 0.00217 0.00273 3.00717 D44 1.13096 0.00000 0.00000 -0.00845 -0.00917 1.12179 D45 -1.75872 0.00000 0.00000 -0.00893 -0.00957 -1.76829 D46 2.95057 0.00000 0.00000 0.00727 0.00731 2.95788 D47 0.06089 0.00000 0.00000 0.00680 0.00691 0.06779 D48 -0.60016 0.00000 0.00000 0.00621 0.00676 -0.59340 D49 2.79335 -0.00001 0.00000 0.00573 0.00635 2.79970 D50 0.97294 0.00000 0.00000 -0.10995 -0.10994 0.86300 D51 2.99484 0.00000 0.00000 -0.11409 -0.11357 2.88127 D52 -1.20652 0.00000 0.00000 -0.10246 -0.10199 -1.30851 D53 2.74387 0.00000 0.00000 -0.12159 -0.12207 2.62179 D54 -1.51742 0.00000 0.00000 -0.12574 -0.12570 -1.64312 D55 0.56441 0.00000 0.00000 -0.11410 -0.11412 0.45029 D56 -0.79672 0.00000 0.00000 -0.12118 -0.12139 -0.91811 D57 1.22518 0.00000 0.00000 -0.12532 -0.12501 1.10016 D58 -2.97618 0.00000 0.00000 -0.11369 -0.11344 -3.08962 D59 -1.13111 0.00000 0.00000 -0.00956 -0.00889 -1.14001 D60 1.75867 0.00000 0.00000 -0.01449 -0.01394 1.74474 D61 -2.95086 0.00000 0.00000 -0.00937 -0.00924 -2.96010 D62 -0.06107 0.00000 0.00000 -0.01430 -0.01429 -0.07536 D63 0.60110 0.00000 0.00000 0.00036 -0.00002 0.60108 D64 -2.79230 -0.00001 0.00000 -0.00457 -0.00507 -2.79737 D65 1.20633 -0.00002 0.00000 -0.10962 -0.10992 1.09641 D66 -2.99526 -0.00001 0.00000 -0.09520 -0.09575 -3.09101 D67 -0.97331 -0.00001 0.00000 -0.09482 -0.09482 -1.06813 D68 -0.56585 0.00000 0.00000 -0.10814 -0.10793 -0.67379 D69 1.51574 0.00001 0.00000 -0.09372 -0.09376 1.42198 D70 -2.74549 0.00001 0.00000 -0.09334 -0.09284 -2.83833 D71 2.97593 -0.00001 0.00000 -0.09644 -0.09645 2.87948 D72 -1.22566 0.00001 0.00000 -0.08202 -0.08228 -1.30794 D73 0.79629 0.00001 0.00000 -0.08164 -0.08135 0.71494 D74 -0.00036 0.00001 0.00000 0.04966 0.04968 0.04932 D75 2.89066 0.00001 0.00000 0.04941 0.04936 2.94002 D76 -2.89150 0.00001 0.00000 0.05387 0.05398 -2.83752 D77 -0.00048 0.00001 0.00000 0.05362 0.05366 0.05318 D78 0.00081 0.00000 0.00000 0.15103 0.15082 0.15163 D79 -2.06098 0.00000 0.00000 0.14217 0.14230 -1.91868 D80 2.17631 0.00000 0.00000 0.14469 0.14429 2.32060 D81 -2.17455 0.00000 0.00000 0.16311 0.16335 -2.01120 D82 2.04683 0.00000 0.00000 0.15425 0.15484 2.20167 D83 0.00095 0.00000 0.00000 0.15677 0.15682 0.15777 D84 2.06297 0.00000 0.00000 0.15730 0.15697 2.21993 D85 0.00117 -0.00001 0.00000 0.14844 0.14845 0.14962 D86 -2.04472 0.00000 0.00000 0.15096 0.15044 -1.89428 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.302813 0.001800 NO RMS Displacement 0.071755 0.001200 NO Predicted change in Energy=-1.936696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315577 1.177045 -0.001154 2 6 0 0.256809 0.651552 -0.885744 3 6 0 0.274303 -0.709056 -0.823101 4 6 0 1.326435 -1.111459 0.138190 5 8 0 1.830728 0.070322 0.677263 6 1 0 -0.129255 1.248356 -1.678291 7 1 0 -0.039748 -1.387342 -1.583485 8 8 0 1.720391 2.283986 0.180387 9 8 0 1.724879 -2.186365 0.464684 10 6 0 -1.424866 -1.337045 0.439264 11 6 0 -1.371262 1.382005 0.471958 12 6 0 -0.986851 0.700031 1.598943 13 6 0 -1.044790 -0.694321 1.586935 14 1 0 -1.306216 -2.402085 0.375819 15 1 0 -1.174455 2.434764 0.406472 16 1 0 -0.435219 1.199435 2.372286 17 1 0 -0.579170 -1.248607 2.377363 18 6 0 -2.452483 -0.723868 -0.494267 19 1 0 -2.264225 -1.035448 -1.514488 20 1 0 -3.416744 -1.134144 -0.215351 21 6 0 -2.499721 0.833341 -0.381429 22 1 0 -3.429678 1.133725 0.091657 23 1 0 -2.493068 1.283490 -1.365253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476358 0.000000 3 C 2.305911 1.362161 0.000000 4 C 2.292768 2.302335 1.480874 0.000000 5 O 1.396591 2.293042 2.298038 1.393383 0.000000 6 H 2.214817 1.064590 2.173861 3.314719 3.282976 7 H 3.304052 2.175287 1.066248 2.215114 3.276346 8 O 1.192539 2.437939 3.472240 3.418483 2.271424 9 O 3.420096 3.468812 2.438237 1.191965 2.269147 10 C 3.744950 2.922019 2.207966 2.776903 3.554746 11 C 2.735864 2.242216 2.959324 3.688677 3.466324 12 C 2.844122 2.778977 3.072838 3.281248 3.030640 13 C 3.405197 3.101560 2.747452 2.809906 3.111396 14 H 4.452649 3.655036 2.608026 2.941604 4.005507 15 H 2.819269 2.626440 3.673467 4.347658 3.833411 16 H 2.949408 3.375476 3.788965 3.665357 3.046722 17 H 3.889884 3.867471 3.355965 2.943473 3.230715 18 C 4.249107 3.063543 2.746583 3.851032 4.511000 19 H 4.472168 3.097886 2.651165 3.953474 4.774425 20 H 5.270895 4.139218 3.764823 4.756390 5.457422 21 C 3.849577 2.808173 3.204571 4.323392 4.522810 22 H 4.746360 3.844215 4.236992 5.259622 5.398669 23 H 4.046959 2.862010 3.452899 4.752339 4.933443 6 7 8 9 10 6 H 0.000000 7 H 2.638920 0.000000 8 O 2.819291 4.437113 0.000000 9 O 4.452804 2.819103 4.479384 0.000000 10 C 3.584264 2.452060 4.803283 3.262344 0.000000 11 C 2.486768 3.696898 3.233713 4.724343 2.719775 12 C 3.431675 3.921987 3.442437 4.119625 2.384616 13 C 3.908183 3.397344 4.300571 3.340166 1.369197 14 H 4.350900 2.544115 5.581918 3.040061 1.073506 15 H 2.616533 4.456005 2.907573 5.455673 3.780255 16 H 4.062411 4.742988 3.259958 4.446191 3.339118 17 H 4.783887 3.999818 4.753303 3.137894 2.116424 18 C 3.269399 2.729081 5.187988 4.528669 1.517716 19 H 3.130604 2.253195 5.456042 4.599422 2.147704 20 H 4.315563 3.652396 6.183072 5.292061 2.106482 21 C 2.733714 3.525314 4.497705 5.261348 2.557230 22 H 3.746818 4.544612 5.277706 6.142606 3.200750 23 H 2.384709 3.633145 4.598177 5.760177 3.356269 11 12 13 14 15 11 C 0.000000 12 C 1.372208 0.000000 13 C 2.379262 1.395607 0.000000 14 H 3.785870 3.349799 2.109883 0.000000 15 H 1.072997 2.113405 3.346861 4.838741 0.000000 16 H 2.126207 1.073202 2.138847 4.208974 2.436582 17 H 3.343366 2.137599 1.071827 2.421836 4.219715 18 C 2.556821 2.925252 2.512743 2.210745 3.524436 19 H 3.253833 3.786426 3.349957 2.521655 4.113400 20 H 3.314724 3.544043 3.011287 2.532091 4.260473 21 C 1.517472 2.495680 2.885313 3.530703 2.222987 22 H 2.107925 2.902999 3.356382 4.134222 2.622564 23 H 2.154878 3.375733 3.837272 4.245399 2.490619 16 17 18 19 20 16 H 0.000000 17 H 2.452276 0.000000 18 C 3.998197 3.468561 0.000000 19 H 4.842208 4.246334 1.083224 0.000000 20 H 4.585952 3.845400 1.084398 1.739482 0.000000 21 C 3.461090 3.953980 1.562007 2.198102 2.177042 22 H 3.764621 4.361806 2.179190 2.939948 2.288592 23 H 4.267436 4.907311 2.188550 2.334976 2.832032 21 22 23 21 C 0.000000 22 H 1.085754 0.000000 23 H 1.081937 1.738464 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.444218 1.155098 -0.232318 2 6 0 0.333851 0.680884 -1.081929 3 6 0 0.345696 -0.681191 -1.091688 4 6 0 1.447515 -1.137593 -0.213804 5 8 0 1.989270 0.012266 0.357021 6 1 0 -0.092170 1.320030 -1.819052 7 1 0 -0.015190 -1.317321 -1.867564 8 8 0 1.866036 2.249418 -0.016256 9 8 0 1.856463 -2.229686 0.032922 10 6 0 -1.283944 -1.368379 0.230114 11 6 0 -1.210310 1.344959 0.402020 12 6 0 -0.767696 0.603161 1.468221 13 6 0 -0.835589 -0.788398 1.386530 14 1 0 -1.176213 -2.429041 0.104395 15 1 0 -1.010427 2.398959 0.380713 16 1 0 -0.170084 1.059084 2.234221 17 1 0 -0.329973 -1.385272 2.119269 18 6 0 -2.358309 -0.703051 -0.610446 19 1 0 -2.229846 -0.961193 -1.654588 20 1 0 -3.308087 -1.123816 -0.299322 21 6 0 -2.388655 0.846226 -0.413754 22 1 0 -3.288483 1.124778 0.126227 23 1 0 -2.434338 1.347515 -1.371465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383661 0.9017849 0.6766636 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2406817155 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.014910 -0.001315 0.002692 Ang= -1.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609663914 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0019 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 0.001815365 0.000564859 0.001730480 2 6 -0.001312582 0.009736229 -0.001910488 3 6 0.001631237 -0.009216210 -0.000718416 4 6 0.002179352 -0.000988237 0.000682780 5 8 0.000200976 0.000085475 -0.000345852 6 1 0.000092842 0.000336338 -0.000593863 7 1 -0.001460184 0.000146885 0.001317082 8 8 -0.000968690 -0.001058320 -0.000097271 9 8 -0.000047630 0.000492187 -0.000369400 10 6 -0.001046299 -0.000654335 -0.002582836 11 6 0.000028169 -0.001290422 0.002793340 12 6 -0.000423501 0.000771782 -0.002052058 13 6 0.000246228 0.001258213 0.004051331 14 1 0.000733752 -0.000507902 -0.000163190 15 1 0.000167585 0.000549528 -0.000765908 16 1 -0.001521357 -0.000248229 -0.000058783 17 1 0.000813160 -0.000107322 -0.000076946 18 6 -0.000467819 0.000697132 -0.000182859 19 1 -0.001293778 0.000538842 0.000881857 20 1 -0.000983053 0.001275595 0.000091310 21 6 0.000522980 -0.001673285 -0.002369098 22 1 0.000556599 -0.001130950 0.000485903 23 1 0.000536649 0.000422149 0.000252886 ------------------------------------------------------------------- Cartesian Forces: Max 0.009736229 RMS 0.001980667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007839567 RMS 0.000927585 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 26 37 41 42 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 --- -0.08498 0.00101 0.00231 0.01074 0.01650 Eigenvalues --- 0.01697 0.01857 0.02157 0.02370 0.02544 Eigenvalues --- 0.02809 0.03091 0.03557 0.03701 0.04505 Eigenvalues --- 0.04883 0.05122 0.05262 0.06194 0.06734 Eigenvalues --- 0.06995 0.07228 0.07480 0.07867 0.08379 Eigenvalues --- 0.08889 0.09107 0.09818 0.11265 0.11556 Eigenvalues --- 0.12145 0.13103 0.13512 0.14559 0.15508 Eigenvalues --- 0.16026 0.20688 0.20976 0.24687 0.24986 Eigenvalues --- 0.26028 0.26629 0.27913 0.29375 0.30260 Eigenvalues --- 0.35522 0.35531 0.35791 0.35802 0.35807 Eigenvalues --- 0.35835 0.36004 0.36045 0.36396 0.37103 Eigenvalues --- 0.37134 0.42243 0.44164 0.46984 0.58447 Eigenvalues --- 0.66082 1.10368 1.147581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.55578 0.48640 0.26202 -0.17464 -0.15310 D64 D2 D12 D10 D29 1 -0.14722 -0.14046 0.13960 -0.13636 0.13592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00311 -0.00531 -0.00121 -0.08498 2 R2 0.06628 0.02859 -0.00069 0.00101 3 R3 -0.00061 0.00334 -0.00073 0.00231 4 R4 0.01935 -0.17464 0.00025 0.01074 5 R5 0.00327 -0.00328 0.00014 0.01650 6 R6 -0.34575 0.55578 0.00179 0.01697 7 R7 0.00450 -0.00469 0.00015 0.01857 8 R8 0.00295 -0.00303 0.00033 0.02157 9 R9 -0.32539 0.48640 0.00053 0.02370 10 R10 0.06853 0.02006 0.00020 0.02544 11 R11 -0.00050 0.00360 -0.00084 0.02809 12 R12 0.02580 -0.09161 0.00007 0.03091 13 R13 0.00119 -0.00287 -0.00072 0.03557 14 R14 0.01182 0.00692 0.00029 0.03701 15 R15 0.02487 -0.11895 0.00007 0.04505 16 R16 0.00129 -0.00320 0.00065 0.04883 17 R17 0.00597 0.01244 -0.00044 0.05122 18 R18 -0.25544 0.26202 0.00062 0.05262 19 R19 -0.00042 0.00435 0.00002 0.06194 20 R20 -0.00016 0.00613 -0.00094 0.06734 21 R21 0.00016 0.00258 0.00071 0.06995 22 R22 -0.00053 0.00266 -0.00042 0.07228 23 R23 -0.25982 -0.00948 -0.00021 0.07480 24 R24 -0.00079 0.00388 0.00067 0.07867 25 R25 0.00040 0.00106 -0.00158 0.08379 26 A1 -0.07097 -0.01332 0.00035 0.08889 27 A2 0.00718 0.00753 0.00009 0.09107 28 A3 0.06316 0.00550 0.00007 0.09818 29 A4 0.03132 0.03064 0.00054 0.11265 30 A5 -0.13632 0.00473 0.00062 0.11556 31 A6 0.07061 -0.05827 0.00138 0.12145 32 A7 0.04940 0.02314 0.00092 0.13103 33 A8 0.02075 -0.00570 -0.00030 0.13512 34 A9 0.02781 -0.07904 0.00022 0.14559 35 A10 0.02810 0.03113 -0.00001 0.15508 36 A11 0.05068 0.02192 -0.00002 0.16026 37 A12 0.03072 0.01349 -0.00042 0.20688 38 A13 -0.13894 -0.00170 -0.00472 0.20976 39 A14 0.06549 -0.05488 0.00015 0.24687 40 A15 0.02291 -0.07333 -0.00026 0.24986 41 A16 -0.06888 -0.01278 0.00366 0.26028 42 A17 0.00623 0.00172 -0.00564 0.26629 43 A18 0.06147 0.01072 0.00192 0.27913 44 A19 0.04552 -0.03637 -0.00029 0.29375 45 A20 0.01039 -0.03104 0.00094 0.30260 46 A21 0.04616 -0.02177 0.00043 0.35522 47 A22 0.03715 -0.06923 -0.00101 0.35531 48 A23 0.05379 0.00116 -0.00065 0.35791 49 A24 -0.15883 0.02095 -0.00026 0.35802 50 A25 0.06616 0.02659 0.00052 0.35807 51 A26 0.01802 -0.05414 0.00075 0.35835 52 A27 0.04025 -0.00642 -0.00030 0.36004 53 A28 0.03087 -0.08004 0.00058 0.36045 54 A29 0.05124 0.00417 -0.00135 0.36396 55 A30 -0.15328 0.03623 0.00013 0.37103 56 A31 0.06421 0.01765 -0.00095 0.37134 57 A32 0.05527 0.00598 0.00400 0.42243 58 A33 -0.01007 0.00814 0.00395 0.44164 59 A34 -0.04400 -0.01235 0.00078 0.46984 60 A35 0.05465 -0.00012 -0.00021 0.58447 61 A36 -0.00853 0.01263 0.00307 0.66082 62 A37 -0.04466 -0.01197 0.00054 1.10368 63 A38 -0.00107 0.00501 -0.00090 1.14758 64 A39 -0.00193 -0.00856 0.000001000.00000 65 A40 0.05460 0.02732 0.000001000.00000 66 A41 0.00185 -0.00330 0.000001000.00000 67 A42 -0.04338 -0.01756 0.000001000.00000 68 A43 -0.01118 -0.00418 0.000001000.00000 69 A44 0.04861 0.04028 0.000001000.00000 70 A45 0.00358 -0.01970 0.000001000.00000 71 A46 -0.00389 0.00639 0.000001000.00000 72 A47 -0.01120 -0.01258 0.000001000.00000 73 A48 -0.03908 -0.01420 0.000001000.00000 74 A49 0.00086 -0.00288 0.000001000.00000 75 D1 -0.11251 0.00809 0.000001000.00000 76 D2 0.00687 -0.14046 0.000001000.00000 77 D3 -0.05887 -0.01462 0.000001000.00000 78 D4 -0.00315 0.05832 0.000001000.00000 79 D5 0.11623 -0.09024 0.000001000.00000 80 D6 0.05048 0.03560 0.000001000.00000 81 D7 0.19710 -0.00176 0.000001000.00000 82 D8 0.10014 -0.04619 0.000001000.00000 83 D9 -0.00293 -0.01610 0.000001000.00000 84 D10 0.17648 -0.13636 0.000001000.00000 85 D11 0.09401 -0.06007 0.000001000.00000 86 D12 -0.18333 0.13960 0.000001000.00000 87 D13 -0.00392 0.01935 0.000001000.00000 88 D14 -0.08638 0.09563 0.000001000.00000 89 D15 -0.10208 0.03983 0.000001000.00000 90 D16 0.07733 -0.08042 0.000001000.00000 91 D17 -0.00514 -0.00413 0.000001000.00000 92 D18 -0.13015 0.00936 0.000001000.00000 93 D19 -0.06225 -0.00178 0.000001000.00000 94 D20 0.01737 -0.00210 0.000001000.00000 95 D21 -0.06802 0.02006 0.000001000.00000 96 D22 -0.00012 0.00891 0.000001000.00000 97 D23 0.07949 0.00859 0.000001000.00000 98 D24 0.00278 0.01047 0.000001000.00000 99 D25 0.07068 -0.00067 0.000001000.00000 100 D26 0.15029 -0.00099 0.000001000.00000 101 D27 0.12008 0.01897 0.000001000.00000 102 D28 0.00842 -0.01434 0.000001000.00000 103 D29 0.00892 0.13592 0.000001000.00000 104 D30 -0.10274 0.10261 0.000001000.00000 105 D31 0.05538 0.01852 0.000001000.00000 106 D32 -0.05628 -0.01479 0.000001000.00000 107 D33 0.08650 -0.01143 0.000001000.00000 108 D34 0.01561 0.00144 0.000001000.00000 109 D35 -0.06682 -0.00782 0.000001000.00000 110 D36 0.14819 0.00442 0.000001000.00000 111 D37 0.07730 0.01729 0.000001000.00000 112 D38 -0.00513 0.00804 0.000001000.00000 113 D39 0.01473 -0.00882 0.000001000.00000 114 D40 -0.05615 0.00405 0.000001000.00000 115 D41 -0.13859 -0.00520 0.000001000.00000 116 D42 -0.20033 -0.00891 0.000001000.00000 117 D43 -0.10050 0.02082 0.000001000.00000 118 D44 -0.06335 0.00993 0.000001000.00000 119 D45 -0.06344 0.00931 0.000001000.00000 120 D46 0.01293 -0.03435 0.000001000.00000 121 D47 0.01284 -0.03497 0.000001000.00000 122 D48 -0.07870 0.10682 0.000001000.00000 123 D49 -0.07879 0.10620 0.000001000.00000 124 D50 0.05161 -0.02258 0.000001000.00000 125 D51 0.05218 -0.02866 0.000001000.00000 126 D52 0.06922 -0.02332 0.000001000.00000 127 D53 0.05996 -0.09853 0.000001000.00000 128 D54 0.06053 -0.10460 0.000001000.00000 129 D55 0.07757 -0.09926 0.000001000.00000 130 D56 -0.02992 0.03307 0.000001000.00000 131 D57 -0.02934 0.02699 0.000001000.00000 132 D58 -0.01230 0.03233 0.000001000.00000 133 D59 0.06166 -0.03563 0.000001000.00000 134 D60 0.06056 -0.02976 0.000001000.00000 135 D61 -0.01101 0.00369 0.000001000.00000 136 D62 -0.01211 0.00957 0.000001000.00000 137 D63 0.07296 -0.15310 0.000001000.00000 138 D64 0.07186 -0.14722 0.000001000.00000 139 D65 -0.04202 0.02232 0.000001000.00000 140 D66 -0.02482 0.01778 0.000001000.00000 141 D67 -0.02379 0.00643 0.000001000.00000 142 D68 -0.05099 0.12549 0.000001000.00000 143 D69 -0.03380 0.12096 0.000001000.00000 144 D70 -0.03277 0.10961 0.000001000.00000 145 D71 0.03315 -0.02503 0.000001000.00000 146 D72 0.05034 -0.02957 0.000001000.00000 147 D73 0.05137 -0.04092 0.000001000.00000 148 D74 -0.00735 0.02874 0.000001000.00000 149 D75 -0.00204 0.03295 0.000001000.00000 150 D76 -0.01121 0.01986 0.000001000.00000 151 D77 -0.00590 0.02406 0.000001000.00000 152 D78 -0.01104 -0.00681 0.000001000.00000 153 D79 -0.03854 0.00087 0.000001000.00000 154 D80 -0.00992 0.02026 0.000001000.00000 155 D81 -0.01740 -0.02038 0.000001000.00000 156 D82 -0.04491 -0.01269 0.000001000.00000 157 D83 -0.01628 0.00669 0.000001000.00000 158 D84 0.01319 -0.00323 0.000001000.00000 159 D85 -0.01431 0.00445 0.000001000.00000 160 D86 0.01431 0.02384 0.000001000.00000 RFO step: Lambda0=1.731516990D-05 Lambda=-1.12580986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03676300 RMS(Int)= 0.00074279 Iteration 2 RMS(Cart)= 0.00094462 RMS(Int)= 0.00021396 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78991 0.00112 0.00000 0.00626 0.00620 2.79611 R2 2.63917 0.00066 0.00000 -0.00219 -0.00208 2.63710 R3 2.25357 -0.00133 0.00000 -0.00151 -0.00151 2.25207 R4 2.57411 0.00784 0.00000 0.01909 0.01883 2.59294 R5 2.01178 0.00060 0.00000 0.00091 0.00091 2.01269 R6 4.23717 0.00037 0.00000 -0.00318 -0.00319 4.23399 R7 2.79845 0.00149 0.00000 0.00244 0.00240 2.80085 R8 2.01492 -0.00060 0.00000 -0.00202 -0.00202 2.01289 R9 4.17245 0.00093 0.00000 0.02663 0.02658 4.19903 R10 2.63311 0.00080 0.00000 0.00007 0.00020 2.63331 R11 2.25249 -0.00056 0.00000 -0.00067 -0.00067 2.25182 R12 2.58741 0.00311 0.00000 0.00565 0.00563 2.59303 R13 2.02863 0.00059 0.00000 0.00134 0.00134 2.02997 R14 2.86807 0.00179 0.00000 0.00275 0.00280 2.87087 R15 2.59310 -0.00166 0.00000 -0.00463 -0.00463 2.58847 R16 2.02767 0.00062 0.00000 0.00179 0.00179 2.02946 R17 2.86761 0.00010 0.00000 -0.00002 0.00004 2.86764 R18 2.63731 -0.00020 0.00000 0.00079 0.00077 2.63808 R19 2.02806 -0.00094 0.00000 -0.00225 -0.00225 2.02581 R20 2.02546 0.00035 0.00000 0.00083 0.00083 2.02629 R21 2.04700 -0.00121 0.00000 -0.00306 -0.00306 2.04393 R22 2.04922 0.00042 0.00000 0.00106 0.00106 2.05027 R23 2.95177 -0.00166 0.00000 -0.00644 -0.00631 2.94546 R24 2.05178 -0.00058 0.00000 -0.00150 -0.00150 2.05028 R25 2.04456 -0.00005 0.00000 -0.00058 -0.00058 2.04398 A1 1.84785 0.00040 0.00000 0.00395 0.00377 1.85162 A2 2.29835 -0.00057 0.00000 -0.00425 -0.00417 2.29418 A3 2.13697 0.00018 0.00000 0.00029 0.00037 2.13734 A4 1.89523 -0.00113 0.00000 -0.00615 -0.00607 1.88916 A5 2.10202 0.00059 0.00000 0.00476 0.00487 2.10689 A6 1.61277 0.00113 0.00000 0.01436 0.01452 1.62729 A7 2.21286 0.00053 0.00000 0.00264 0.00244 2.21530 A8 1.88271 -0.00077 0.00000 -0.00400 -0.00424 1.87847 A9 1.57564 -0.00016 0.00000 -0.01053 -0.01042 1.56523 A10 1.88641 -0.00077 0.00000 -0.00046 -0.00044 1.88597 A11 2.21285 0.00047 0.00000 0.00352 0.00330 2.21614 A12 1.87602 -0.00099 0.00000 -0.00011 -0.00045 1.87557 A13 2.09362 0.00032 0.00000 0.00661 0.00658 2.10020 A14 1.66930 0.00181 0.00000 -0.00111 -0.00084 1.66846 A15 1.57092 -0.00060 0.00000 -0.01817 -0.01805 1.55287 A16 1.85231 -0.00003 0.00000 0.00067 0.00053 1.85284 A17 2.29208 -0.00004 0.00000 -0.00047 -0.00040 2.29168 A18 2.13873 0.00007 0.00000 -0.00019 -0.00012 2.13861 A19 1.92908 0.00160 0.00000 0.00349 0.00351 1.93260 A20 1.70328 0.00055 0.00000 0.00308 0.00331 1.70659 A21 1.73486 -0.00060 0.00000 -0.01339 -0.01333 1.72154 A22 1.62530 0.00024 0.00000 0.01247 0.01215 1.63746 A23 2.07667 0.00006 0.00000 0.00168 0.00168 2.07835 A24 2.11049 -0.00082 0.00000 -0.00826 -0.00861 2.10188 A25 2.02563 0.00066 0.00000 0.00556 0.00594 2.03157 A26 1.70317 0.00126 0.00000 0.00838 0.00853 1.71170 A27 1.72085 -0.00059 0.00000 -0.00588 -0.00590 1.71495 A28 1.65253 -0.00046 0.00000 -0.01132 -0.01153 1.64100 A29 2.07871 0.00009 0.00000 0.00154 0.00157 2.08028 A30 2.08347 -0.00037 0.00000 0.00802 0.00769 2.09116 A31 2.04521 0.00018 0.00000 -0.00604 -0.00578 2.03943 A32 2.06900 0.00107 0.00000 0.00555 0.00527 2.07427 A33 2.09965 -0.00053 0.00000 -0.00283 -0.00271 2.09694 A34 2.08571 -0.00042 0.00000 -0.00054 -0.00043 2.08528 A35 2.08029 -0.00073 0.00000 -0.00515 -0.00544 2.07484 A36 2.08976 0.00041 0.00000 0.00381 0.00394 2.09370 A37 2.08552 0.00034 0.00000 0.00091 0.00106 2.08658 A38 1.92349 0.00047 0.00000 0.00613 0.00649 1.92998 A39 1.86608 0.00107 0.00000 0.00291 0.00327 1.86935 A40 1.95931 -0.00036 0.00000 0.00427 0.00309 1.96240 A41 1.86289 -0.00012 0.00000 -0.00107 -0.00129 1.86160 A42 1.93912 -0.00013 0.00000 -0.00200 -0.00166 1.93746 A43 1.90891 -0.00089 0.00000 -0.01054 -0.01024 1.89868 A44 1.95907 0.00125 0.00000 0.00491 0.00371 1.96277 A45 1.86698 -0.00049 0.00000 -0.00515 -0.00485 1.86213 A46 1.93518 -0.00059 0.00000 -0.00186 -0.00153 1.93365 A47 1.91048 -0.00117 0.00000 -0.01206 -0.01177 1.89871 A48 1.92720 0.00035 0.00000 0.00992 0.01032 1.93752 A49 1.86123 0.00057 0.00000 0.00339 0.00324 1.86447 D1 -0.11361 0.00062 0.00000 0.01876 0.01877 -0.09484 D2 -2.87992 0.00055 0.00000 0.01534 0.01541 -2.86451 D3 1.80217 0.00003 0.00000 0.01882 0.01860 1.82076 D4 3.03472 0.00044 0.00000 0.02236 0.02238 3.05711 D5 0.26842 0.00037 0.00000 0.01894 0.01901 0.28743 D6 -1.33268 -0.00015 0.00000 0.02242 0.02221 -1.31048 D7 0.16083 -0.00027 0.00000 -0.01044 -0.01056 0.15027 D8 -2.98672 -0.00012 0.00000 -0.01365 -0.01379 -3.00051 D9 0.02692 -0.00047 0.00000 -0.01884 -0.01881 0.00811 D10 -2.66373 -0.00054 0.00000 -0.04309 -0.04313 -2.70686 D11 1.81066 0.00086 0.00000 -0.02031 -0.02010 1.79056 D12 2.76287 -0.00041 0.00000 -0.01476 -0.01469 2.74818 D13 0.07222 -0.00048 0.00000 -0.03901 -0.03901 0.03321 D14 -1.73657 0.00092 0.00000 -0.01623 -0.01599 -1.75256 D15 -1.69946 -0.00101 0.00000 -0.03105 -0.03112 -1.73058 D16 1.89308 -0.00108 0.00000 -0.05530 -0.05544 1.83764 D17 0.08429 0.00032 0.00000 -0.03252 -0.03242 0.05187 D18 -1.01608 0.00060 0.00000 0.02732 0.02736 -0.98872 D19 1.09731 0.00086 0.00000 0.02963 0.02970 1.12701 D20 -3.11904 0.00085 0.00000 0.01995 0.02040 -3.09864 D21 0.91097 -0.00033 0.00000 0.02528 0.02540 0.93637 D22 3.02436 -0.00006 0.00000 0.02759 0.02775 3.05211 D23 -1.19199 -0.00008 0.00000 0.01791 0.01844 -1.17355 D24 -3.11886 -0.00002 0.00000 0.02266 0.02265 -3.09620 D25 -1.00547 0.00024 0.00000 0.02496 0.02500 -0.98047 D26 1.06137 0.00023 0.00000 0.01529 0.01569 1.07706 D27 0.06982 0.00014 0.00000 0.01187 0.01186 0.08168 D28 -3.08401 -0.00002 0.00000 0.01241 0.01234 -3.07168 D29 2.79679 0.00028 0.00000 0.03340 0.03343 2.83022 D30 -0.35704 0.00012 0.00000 0.03394 0.03391 -0.32313 D31 -1.85847 0.00068 0.00000 0.01252 0.01277 -1.84570 D32 1.27088 0.00052 0.00000 0.01306 0.01325 1.28413 D33 -1.05481 0.00027 0.00000 0.02759 0.02749 -1.02732 D34 3.11357 0.00021 0.00000 0.02841 0.02823 -3.14139 D35 1.07041 -0.00043 0.00000 0.02200 0.02159 1.09201 D36 0.88228 -0.00010 0.00000 0.02665 0.02660 0.90888 D37 -1.23252 -0.00016 0.00000 0.02747 0.02734 -1.20519 D38 3.00751 -0.00080 0.00000 0.02106 0.02070 3.02821 D39 2.97873 0.00025 0.00000 0.03117 0.03121 3.00994 D40 0.86392 0.00019 0.00000 0.03199 0.03195 0.89587 D41 -1.17923 -0.00045 0.00000 0.02558 0.02532 -1.15391 D42 -0.14532 0.00008 0.00000 -0.00024 -0.00020 -0.14552 D43 3.00717 0.00022 0.00000 -0.00072 -0.00062 3.00655 D44 1.12179 0.00062 0.00000 0.00971 0.00952 1.13131 D45 -1.76829 0.00047 0.00000 0.01152 0.01135 -1.75694 D46 2.95788 0.00027 0.00000 -0.00370 -0.00369 2.95419 D47 0.06779 0.00012 0.00000 -0.00189 -0.00186 0.06594 D48 -0.59340 0.00016 0.00000 -0.00518 -0.00498 -0.59838 D49 2.79970 0.00001 0.00000 -0.00337 -0.00314 2.79656 D50 0.86300 -0.00041 0.00000 0.06232 0.06227 0.92528 D51 2.88127 0.00029 0.00000 0.06582 0.06594 2.94722 D52 -1.30851 -0.00032 0.00000 0.05724 0.05728 -1.25123 D53 2.62179 0.00026 0.00000 0.07229 0.07213 2.69392 D54 -1.64312 0.00095 0.00000 0.07578 0.07580 -1.56732 D55 0.45029 0.00034 0.00000 0.06721 0.06713 0.51742 D56 -0.91811 0.00003 0.00000 0.07011 0.07004 -0.84807 D57 1.10016 0.00073 0.00000 0.07360 0.07371 1.17387 D58 -3.08962 0.00012 0.00000 0.06502 0.06504 -3.02458 D59 -1.14001 -0.00019 0.00000 0.00794 0.00808 -1.13193 D60 1.74474 0.00028 0.00000 0.01740 0.01751 1.76225 D61 -2.96010 -0.00029 0.00000 0.00934 0.00939 -2.95071 D62 -0.07536 0.00018 0.00000 0.01880 0.01882 -0.05653 D63 0.60108 -0.00007 0.00000 0.00153 0.00146 0.60253 D64 -2.79737 0.00040 0.00000 0.01099 0.01090 -2.78647 D65 1.09641 0.00139 0.00000 0.06540 0.06540 1.16180 D66 -3.09101 0.00037 0.00000 0.05010 0.04997 -3.04104 D67 -1.06813 0.00046 0.00000 0.05021 0.05027 -1.01787 D68 -0.67379 0.00026 0.00000 0.06074 0.06083 -0.61296 D69 1.42198 -0.00075 0.00000 0.04544 0.04540 1.46738 D70 -2.83833 -0.00066 0.00000 0.04556 0.04569 -2.79263 D71 2.87948 0.00050 0.00000 0.05137 0.05144 2.93091 D72 -1.30794 -0.00052 0.00000 0.03607 0.03601 -1.27193 D73 0.71494 -0.00043 0.00000 0.03618 0.03630 0.75124 D74 0.04932 -0.00034 0.00000 -0.02872 -0.02866 0.02066 D75 2.94002 -0.00018 0.00000 -0.03010 -0.03006 2.90996 D76 -2.83752 -0.00078 0.00000 -0.03774 -0.03769 -2.87521 D77 0.05318 -0.00062 0.00000 -0.03912 -0.03909 0.01410 D78 0.15163 -0.00066 0.00000 -0.08706 -0.08713 0.06450 D79 -1.91868 -0.00006 0.00000 -0.07575 -0.07568 -1.99436 D80 2.32060 -0.00026 0.00000 -0.07848 -0.07855 2.24205 D81 -2.01120 -0.00091 0.00000 -0.09673 -0.09668 -2.10788 D82 2.20167 -0.00031 0.00000 -0.08543 -0.08523 2.11644 D83 0.15777 -0.00051 0.00000 -0.08816 -0.08811 0.06966 D84 2.21993 -0.00013 0.00000 -0.08770 -0.08786 2.13207 D85 0.14962 0.00047 0.00000 -0.07639 -0.07641 0.07321 D86 -1.89428 0.00027 0.00000 -0.07912 -0.07929 -1.97357 Item Value Threshold Converged? Maximum Force 0.007840 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.161455 0.001800 NO RMS Displacement 0.036757 0.001200 NO Predicted change in Energy=-6.491777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328843 1.171289 0.027423 2 6 0 0.267481 0.675000 -0.876199 3 6 0 0.277302 -0.696550 -0.837720 4 6 0 1.340693 -1.122177 0.102918 5 8 0 1.849019 0.045835 0.667866 6 1 0 -0.113677 1.290523 -1.657370 7 1 0 -0.068944 -1.361212 -1.594650 8 8 0 1.726753 2.273043 0.246638 9 8 0 1.744026 -2.204307 0.396606 10 6 0 -1.418113 -1.339717 0.446541 11 6 0 -1.381735 1.379679 0.466741 12 6 0 -1.008534 0.706010 1.599494 13 6 0 -1.039014 -0.689659 1.593961 14 1 0 -1.278192 -2.402576 0.378077 15 1 0 -1.195065 2.435140 0.399554 16 1 0 -0.489770 1.219217 2.384802 17 1 0 -0.554650 -1.232349 2.381762 18 6 0 -2.471543 -0.736828 -0.467120 19 1 0 -2.342351 -1.089947 -1.481259 20 1 0 -3.434860 -1.104856 -0.129913 21 6 0 -2.483114 0.820930 -0.415042 22 1 0 -3.423473 1.149196 0.015198 23 1 0 -2.429712 1.242629 -1.409646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479637 0.000000 3 C 2.311501 1.372125 0.000000 4 C 2.294738 2.310908 1.482146 0.000000 5 O 1.395491 2.298096 2.299613 1.393490 0.000000 6 H 2.221172 1.065071 2.184754 3.321885 3.287574 7 H 3.316397 2.185294 1.065178 2.219448 3.282886 8 O 1.191742 2.438028 3.477819 3.420119 2.269986 9 O 3.421012 3.477158 2.438887 1.191611 2.268865 10 C 3.745207 2.941080 2.222030 2.788621 3.555684 11 C 2.753845 2.240531 2.960533 3.715274 3.501052 12 C 2.855035 2.785360 3.092016 3.331797 3.077234 13 C 3.394689 3.109810 2.765105 2.841353 3.120791 14 H 4.437579 3.665213 2.609262 2.928087 3.982228 15 H 2.847088 2.620054 3.675078 4.378648 3.879074 16 H 2.977731 3.391715 3.826645 3.746960 3.129637 17 H 3.855896 3.863702 3.368128 2.966074 3.216958 18 C 4.281170 3.108513 2.774007 3.873832 4.535196 19 H 4.568039 3.208170 2.726075 4.009422 4.845237 20 H 5.281899 4.175183 3.801032 4.781256 5.466252 21 C 3.853510 2.792800 3.178253 4.320352 4.532200 22 H 4.752383 3.826564 4.222556 5.278646 5.426099 23 H 4.024549 2.807422 3.378674 4.700650 4.904682 6 7 8 9 10 6 H 0.000000 7 H 2.652853 0.000000 8 O 2.824495 4.452266 0.000000 9 O 4.459115 2.821838 4.479894 0.000000 10 C 3.611946 2.446871 4.793973 3.278587 0.000000 11 C 2.475433 3.672225 3.241797 4.756076 2.719714 12 C 3.427767 3.919029 3.430395 4.182519 2.383705 13 C 3.917719 3.399891 4.271107 3.387200 1.372175 14 H 4.374714 2.537395 5.559531 3.028771 1.074214 15 H 2.590460 4.433654 2.930303 5.492061 3.781733 16 H 4.060256 4.761485 3.255038 4.545688 3.341678 17 H 4.782669 4.008038 4.695884 3.188959 2.121833 18 C 3.329621 2.726474 5.214831 4.546486 1.519199 19 H 3.265676 2.292339 5.554542 4.633211 2.152444 20 H 4.370494 3.679750 6.180149 5.320420 2.110622 21 C 2.716271 3.461420 4.502159 5.261135 2.558309 22 H 3.711092 4.488498 5.276497 6.172074 3.225246 23 H 2.329738 3.519579 4.591430 5.706488 3.337255 11 12 13 14 15 11 C 0.000000 12 C 1.369758 0.000000 13 C 2.381228 1.396013 0.000000 14 H 3.784711 3.350803 2.114158 0.000000 15 H 1.073945 2.112946 3.348930 4.838478 0.000000 16 H 2.121393 1.072010 2.137968 4.214966 2.432513 17 H 3.342763 2.138969 1.072264 2.430575 4.217791 18 C 2.557221 2.914286 2.510462 2.216566 3.527308 19 H 3.288851 3.807304 3.363911 2.512481 4.156918 20 H 3.277839 3.486709 2.980639 2.567752 4.222392 21 C 1.517491 2.499189 2.898862 3.531553 2.219981 22 H 2.103736 2.922043 3.399930 4.165213 2.601382 23 H 2.153571 3.370850 3.832680 4.220128 2.493921 16 17 18 19 20 16 H 0.000000 17 H 2.452426 0.000000 18 C 3.985849 3.469315 0.000000 19 H 4.869366 4.259000 1.081602 0.000000 20 H 4.516487 3.823659 1.084957 1.737796 0.000000 21 C 3.459939 3.969514 1.558670 2.192734 2.166972 22 H 3.771808 4.416166 2.166999 2.902063 2.258746 23 H 4.261661 4.900628 2.192796 2.335310 2.856349 21 22 23 21 C 0.000000 22 H 1.084961 0.000000 23 H 1.081628 1.739676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.447267 1.156869 -0.226779 2 6 0 0.339108 0.684227 -1.085802 3 6 0 0.351648 -0.687840 -1.086840 4 6 0 1.464269 -1.137787 -0.217139 5 8 0 2.001661 0.014783 0.352603 6 1 0 -0.083787 1.320850 -1.827589 7 1 0 -0.034462 -1.331502 -1.842633 8 8 0 1.855850 2.252773 0.001920 9 8 0 1.883330 -2.226985 0.023635 10 6 0 -1.271971 -1.370510 0.267872 11 6 0 -1.235880 1.347292 0.363245 12 6 0 -0.802003 0.642577 1.454742 13 6 0 -0.832059 -0.752435 1.411254 14 1 0 -1.135417 -2.430722 0.161859 15 1 0 -1.053602 2.404605 0.316104 16 1 0 -0.242026 1.134389 2.225296 17 1 0 -0.305787 -1.316234 2.156182 18 6 0 -2.373282 -0.744116 -0.570407 19 1 0 -2.298618 -1.068125 -1.599634 20 1 0 -3.316902 -1.123478 -0.192520 21 6 0 -2.382792 0.811516 -0.473602 22 1 0 -3.298825 1.125581 0.015671 23 1 0 -2.383134 1.261309 -1.457272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364652 0.8946781 0.6724839 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6044714310 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006858 0.001254 -0.003105 Ang= 0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610269347 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0019 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 0.000110770 -0.000554558 0.000064126 2 6 -0.000318963 -0.001550877 0.000605075 3 6 0.000065103 0.001648444 -0.000076442 4 6 -0.000131385 0.000311078 0.000033018 5 8 -0.000115419 0.000068186 -0.000289293 6 1 0.000414576 -0.000001808 -0.000076398 7 1 -0.000265908 0.000103301 -0.000005105 8 8 -0.000062614 0.000171405 0.000048312 9 8 0.000012575 -0.000071179 -0.000104298 10 6 -0.000107946 0.000094781 0.000273743 11 6 -0.000075698 0.000305757 -0.000549483 12 6 0.000112871 -0.000298772 0.000438197 13 6 -0.000341647 -0.000111993 -0.000519989 14 1 0.000104833 0.000074540 -0.000006405 15 1 -0.000136409 -0.000013702 -0.000142034 16 1 -0.000016469 0.000065371 0.000112592 17 1 0.000113231 -0.000002346 -0.000166106 18 6 0.000199569 -0.000445370 0.000063179 19 1 0.000006581 -0.000298368 -0.000062596 20 1 0.000185951 -0.000052829 0.000298501 21 6 0.000155234 0.000390115 0.000064931 22 1 -0.000071714 0.000129880 -0.000067417 23 1 0.000162878 0.000038943 0.000063893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648444 RMS 0.000350082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389403 RMS 0.000173078 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 26 36 41 42 43 45 46 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 --- -0.08402 0.00101 0.00502 0.01083 0.01612 Eigenvalues --- 0.01662 0.01868 0.02136 0.02392 0.02555 Eigenvalues --- 0.02753 0.03114 0.03524 0.03683 0.04520 Eigenvalues --- 0.04896 0.05114 0.05257 0.06199 0.06716 Eigenvalues --- 0.07022 0.07242 0.07493 0.07877 0.08434 Eigenvalues --- 0.08917 0.09119 0.09808 0.11309 0.11544 Eigenvalues --- 0.12076 0.13171 0.13535 0.14578 0.15523 Eigenvalues --- 0.16032 0.20690 0.21062 0.24705 0.24985 Eigenvalues --- 0.26042 0.26774 0.27991 0.29381 0.30269 Eigenvalues --- 0.35522 0.35532 0.35791 0.35803 0.35808 Eigenvalues --- 0.35836 0.36004 0.36045 0.36417 0.37104 Eigenvalues --- 0.37134 0.42389 0.44241 0.47012 0.58470 Eigenvalues --- 0.66186 1.10368 1.147591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.55660 0.48544 0.26111 -0.17807 -0.15193 D64 D2 D12 D29 D10 1 -0.15027 -0.14220 0.14111 0.13422 -0.13374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00305 -0.00581 0.00009 -0.08402 2 R2 0.06710 0.02822 -0.00051 0.00101 3 R3 -0.00046 0.00342 0.00028 0.00502 4 R4 0.01701 -0.17807 -0.00014 0.01083 5 R5 0.00319 -0.00341 -0.00021 0.01612 6 R6 -0.34474 0.55660 -0.00006 0.01662 7 R7 0.00363 -0.00458 -0.00005 0.01868 8 R8 0.00317 -0.00287 0.00005 0.02136 9 R9 -0.32962 0.48544 0.00007 0.02392 10 R10 0.06825 0.01946 -0.00008 0.02555 11 R11 -0.00043 0.00359 -0.00002 0.02753 12 R12 0.02528 -0.09323 -0.00007 0.03114 13 R13 0.00106 -0.00299 0.00001 0.03524 14 R14 0.01020 0.00623 0.00001 0.03683 15 R15 0.02581 -0.11783 0.00003 0.04520 16 R16 0.00111 -0.00325 -0.00008 0.04896 17 R17 0.00736 0.01126 0.00010 0.05114 18 R18 -0.25500 0.26111 0.00001 0.05257 19 R19 -0.00020 0.00449 0.00017 0.06199 20 R20 -0.00025 0.00603 0.00000 0.06716 21 R21 0.00047 0.00293 -0.00003 0.07022 22 R22 -0.00064 0.00255 -0.00001 0.07242 23 R23 -0.25905 -0.00878 0.00004 0.07493 24 R24 -0.00064 0.00392 -0.00004 0.07877 25 R25 0.00046 0.00094 0.00020 0.08434 26 A1 -0.07064 -0.01369 -0.00011 0.08917 27 A2 0.00704 0.00746 0.00029 0.09119 28 A3 0.06263 0.00579 -0.00002 0.09808 29 A4 0.03139 0.03145 0.00001 0.11309 30 A5 -0.13659 0.00410 -0.00007 0.11544 31 A6 0.06963 -0.05929 -0.00015 0.12076 32 A7 0.04994 0.02249 -0.00029 0.13171 33 A8 0.02129 -0.00526 0.00009 0.13535 34 A9 0.02904 -0.07856 0.00006 0.14578 35 A10 0.02909 0.03061 -0.00004 0.15523 36 A11 0.05152 0.02135 -0.00005 0.16032 37 A12 0.02987 0.01446 0.00002 0.20690 38 A13 -0.13844 -0.00383 0.00056 0.21062 39 A14 0.06492 -0.05350 -0.00022 0.24705 40 A15 0.02537 -0.07414 0.00008 0.24985 41 A16 -0.06943 -0.01226 -0.00057 0.26042 42 A17 0.00655 0.00094 0.00090 0.26774 43 A18 0.06175 0.01097 -0.00085 0.27991 44 A19 0.04578 -0.03720 0.00009 0.29381 45 A20 0.01153 -0.03331 0.00000 0.30269 46 A21 0.04763 -0.02193 -0.00007 0.35522 47 A22 0.03464 -0.06809 0.00011 0.35532 48 A23 0.05346 0.00138 0.00005 0.35791 49 A24 -0.15793 0.02231 0.00004 0.35803 50 A25 0.06593 0.02579 -0.00002 0.35808 51 A26 0.01629 -0.05281 -0.00011 0.35836 52 A27 0.04076 -0.00683 0.00005 0.36004 53 A28 0.03458 -0.08128 0.00000 0.36045 54 A29 0.05174 0.00428 0.00033 0.36417 55 A30 -0.15509 0.03497 -0.00006 0.37104 56 A31 0.06563 0.01769 0.00010 0.37134 57 A32 0.05475 0.00589 -0.00052 0.42389 58 A33 -0.00948 0.00814 -0.00081 0.44241 59 A34 -0.04421 -0.01325 0.00002 0.47012 60 A35 0.05472 0.00050 -0.00006 0.58470 61 A36 -0.00903 0.01243 -0.00084 0.66186 62 A37 -0.04428 -0.01240 -0.00007 1.10368 63 A38 -0.00224 0.00412 0.00002 1.14759 64 A39 -0.00032 -0.00939 0.000001000.00000 65 A40 0.05269 0.02963 0.000001000.00000 66 A41 0.00143 -0.00353 0.000001000.00000 67 A42 -0.04261 -0.01757 0.000001000.00000 68 A43 -0.01020 -0.00490 0.000001000.00000 69 A44 0.04944 0.03729 0.000001000.00000 70 A45 0.00302 -0.01892 0.000001000.00000 71 A46 -0.00315 0.00705 0.000001000.00000 72 A47 -0.00967 -0.01160 0.000001000.00000 73 A48 -0.04103 -0.01335 0.000001000.00000 74 A49 0.00062 -0.00322 0.000001000.00000 75 D1 -0.11497 0.00635 0.000001000.00000 76 D2 0.00457 -0.14220 0.000001000.00000 77 D3 -0.06084 -0.01562 0.000001000.00000 78 D4 -0.00542 0.05502 0.000001000.00000 79 D5 0.11412 -0.09353 0.000001000.00000 80 D6 0.04871 0.03305 0.000001000.00000 81 D7 0.19889 -0.00035 0.000001000.00000 82 D8 0.10126 -0.04357 0.000001000.00000 83 D9 -0.00120 -0.01444 0.000001000.00000 84 D10 0.17925 -0.13374 0.000001000.00000 85 D11 0.09505 -0.05669 0.000001000.00000 86 D12 -0.18172 0.14111 0.000001000.00000 87 D13 -0.00127 0.02181 0.000001000.00000 88 D14 -0.08547 0.09886 0.000001000.00000 89 D15 -0.09924 0.04204 0.000001000.00000 90 D16 0.08121 -0.07727 0.000001000.00000 91 D17 -0.00299 -0.00022 0.000001000.00000 92 D18 -0.13356 0.00570 0.000001000.00000 93 D19 -0.06514 -0.00509 0.000001000.00000 94 D20 0.01531 -0.00444 0.000001000.00000 95 D21 -0.07132 0.01690 0.000001000.00000 96 D22 -0.00290 0.00612 0.000001000.00000 97 D23 0.07755 0.00677 0.000001000.00000 98 D24 -0.00041 0.00811 0.000001000.00000 99 D25 0.06801 -0.00268 0.000001000.00000 100 D26 0.14846 -0.00203 0.000001000.00000 101 D27 0.11787 0.01779 0.000001000.00000 102 D28 0.00705 -0.01750 0.000001000.00000 103 D29 0.00293 0.13422 0.000001000.00000 104 D30 -0.10789 0.09892 0.000001000.00000 105 D31 0.05420 0.01589 0.000001000.00000 106 D32 -0.05662 -0.01941 0.000001000.00000 107 D33 0.08310 -0.01377 0.000001000.00000 108 D34 0.01242 -0.00104 0.000001000.00000 109 D35 -0.06951 -0.01003 0.000001000.00000 110 D36 0.14532 0.00228 0.000001000.00000 111 D37 0.07464 0.01501 0.000001000.00000 112 D38 -0.00729 0.00602 0.000001000.00000 113 D39 0.01112 -0.01117 0.000001000.00000 114 D40 -0.05956 0.00156 0.000001000.00000 115 D41 -0.14149 -0.00744 0.000001000.00000 116 D42 -0.20007 -0.00861 0.000001000.00000 117 D43 -0.10098 0.02290 0.000001000.00000 118 D44 -0.06528 0.01156 0.000001000.00000 119 D45 -0.06517 0.01106 0.000001000.00000 120 D46 0.01310 -0.03420 0.000001000.00000 121 D47 0.01322 -0.03471 0.000001000.00000 122 D48 -0.07665 0.10746 0.000001000.00000 123 D49 -0.07653 0.10695 0.000001000.00000 124 D50 0.04582 -0.01943 0.000001000.00000 125 D51 0.04616 -0.02679 0.000001000.00000 126 D52 0.06430 -0.02152 0.000001000.00000 127 D53 0.05122 -0.09612 0.000001000.00000 128 D54 0.05157 -0.10347 0.000001000.00000 129 D55 0.06971 -0.09820 0.000001000.00000 130 D56 -0.03722 0.03638 0.000001000.00000 131 D57 -0.03687 0.02903 0.000001000.00000 132 D58 -0.01873 0.03430 0.000001000.00000 133 D59 0.06038 -0.03270 0.000001000.00000 134 D60 0.05901 -0.03104 0.000001000.00000 135 D61 -0.01263 0.00647 0.000001000.00000 136 D62 -0.01399 0.00813 0.000001000.00000 137 D63 0.07395 -0.15193 0.000001000.00000 138 D64 0.07258 -0.15027 0.000001000.00000 139 D65 -0.04790 0.02284 0.000001000.00000 140 D66 -0.02940 0.01792 0.000001000.00000 141 D67 -0.02858 0.00700 0.000001000.00000 142 D68 -0.05815 0.12662 0.000001000.00000 143 D69 -0.03965 0.12171 0.000001000.00000 144 D70 -0.03883 0.11078 0.000001000.00000 145 D71 0.02806 -0.02495 0.000001000.00000 146 D72 0.04656 -0.02987 0.000001000.00000 147 D73 0.04739 -0.04079 0.000001000.00000 148 D74 -0.00278 0.02596 0.000001000.00000 149 D75 0.00224 0.03012 0.000001000.00000 150 D76 -0.00631 0.02125 0.000001000.00000 151 D77 -0.00129 0.02541 0.000001000.00000 152 D78 -0.00479 -0.01071 0.000001000.00000 153 D79 -0.03216 -0.00229 0.000001000.00000 154 D80 -0.00322 0.01644 0.000001000.00000 155 D81 -0.00875 -0.02490 0.000001000.00000 156 D82 -0.03612 -0.01648 0.000001000.00000 157 D83 -0.00718 0.00225 0.000001000.00000 158 D84 0.02032 -0.00748 0.000001000.00000 159 D85 -0.00705 0.00094 0.000001000.00000 160 D86 0.02189 0.01967 0.000001000.00000 RFO step: Lambda0=8.762031067D-08 Lambda=-2.42418085D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04043021 RMS(Int)= 0.00075533 Iteration 2 RMS(Cart)= 0.00102230 RMS(Int)= 0.00019613 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00019613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79611 -0.00007 0.00000 0.00217 0.00216 2.79827 R2 2.63710 -0.00044 0.00000 -0.00332 -0.00326 2.63383 R3 2.25207 0.00015 0.00000 0.00008 0.00008 2.25214 R4 2.59294 -0.00139 0.00000 -0.00981 -0.01002 2.58292 R5 2.01269 -0.00009 0.00000 -0.00020 -0.00020 2.01250 R6 4.23399 -0.00012 0.00000 -0.02139 -0.02145 4.21254 R7 2.80085 -0.00019 0.00000 -0.00339 -0.00342 2.79743 R8 2.01289 0.00003 0.00000 -0.00003 -0.00003 2.01287 R9 4.19903 -0.00009 0.00000 0.01924 0.01921 4.21824 R10 2.63331 -0.00033 0.00000 0.00109 0.00114 2.63445 R11 2.25182 0.00004 0.00000 0.00024 0.00024 2.25206 R12 2.59303 -0.00054 0.00000 -0.00507 -0.00506 2.58797 R13 2.02997 -0.00006 0.00000 -0.00053 -0.00053 2.02944 R14 2.87087 -0.00057 0.00000 -0.00581 -0.00576 2.86511 R15 2.58847 0.00044 0.00000 0.00296 0.00298 2.59145 R16 2.02946 -0.00003 0.00000 0.00013 0.00013 2.02960 R17 2.86764 -0.00026 0.00000 -0.00059 -0.00055 2.86709 R18 2.63808 0.00000 0.00000 0.00032 0.00035 2.63843 R19 2.02581 0.00011 0.00000 0.00064 0.00064 2.02644 R20 2.02629 -0.00007 0.00000 -0.00036 -0.00036 2.02592 R21 2.04393 0.00016 0.00000 0.00071 0.00071 2.04464 R22 2.05027 -0.00005 0.00000 -0.00007 -0.00007 2.05020 R23 2.94546 0.00046 0.00000 0.00700 0.00711 2.95257 R24 2.05028 0.00007 0.00000 0.00020 0.00020 2.05048 R25 2.04398 -0.00004 0.00000 -0.00002 -0.00002 2.04397 A1 1.85162 0.00003 0.00000 0.00033 0.00026 1.85188 A2 2.29418 -0.00010 0.00000 -0.00226 -0.00223 2.29195 A3 2.13734 0.00007 0.00000 0.00192 0.00195 2.13929 A4 1.88916 0.00010 0.00000 -0.00030 -0.00029 1.88887 A5 2.10689 -0.00009 0.00000 -0.00532 -0.00535 2.10154 A6 1.62729 -0.00003 0.00000 0.02147 0.02181 1.64910 A7 2.21530 -0.00005 0.00000 -0.00054 -0.00061 2.21469 A8 1.87847 0.00011 0.00000 0.00114 0.00046 1.87893 A9 1.56523 -0.00001 0.00000 -0.00551 -0.00524 1.55999 A10 1.88597 0.00007 0.00000 0.00275 0.00286 1.88883 A11 2.21614 -0.00005 0.00000 -0.00060 -0.00071 2.21543 A12 1.87557 0.00022 0.00000 0.00446 0.00384 1.87941 A13 2.10020 -0.00002 0.00000 0.00220 0.00217 2.10237 A14 1.66846 -0.00017 0.00000 -0.02210 -0.02183 1.64662 A15 1.55287 -0.00006 0.00000 0.00518 0.00546 1.55833 A16 1.85284 0.00007 0.00000 -0.00060 -0.00071 1.85213 A17 2.29168 -0.00013 0.00000 0.00024 0.00028 2.29196 A18 2.13861 0.00006 0.00000 0.00043 0.00047 2.13908 A19 1.93260 -0.00027 0.00000 -0.00129 -0.00126 1.93134 A20 1.70659 -0.00006 0.00000 0.00171 0.00168 1.70827 A21 1.72154 0.00011 0.00000 -0.00448 -0.00432 1.71722 A22 1.63746 -0.00011 0.00000 0.00170 0.00150 1.63896 A23 2.07835 -0.00001 0.00000 0.00250 0.00252 2.08087 A24 2.10188 0.00013 0.00000 -0.00534 -0.00557 2.09631 A25 2.03157 -0.00010 0.00000 0.00319 0.00343 2.03500 A26 1.71170 -0.00011 0.00000 -0.00176 -0.00167 1.71004 A27 1.71495 0.00009 0.00000 0.00276 0.00294 1.71790 A28 1.64100 -0.00002 0.00000 -0.00471 -0.00505 1.63595 A29 2.08028 0.00009 0.00000 -0.00047 -0.00047 2.07982 A30 2.09116 -0.00001 0.00000 0.00664 0.00642 2.09757 A31 2.03943 -0.00007 0.00000 -0.00467 -0.00443 2.03501 A32 2.07427 -0.00020 0.00000 0.00088 0.00066 2.07492 A33 2.09694 0.00008 0.00000 -0.00241 -0.00231 2.09463 A34 2.08528 0.00010 0.00000 0.00104 0.00115 2.08643 A35 2.07484 0.00017 0.00000 0.00095 0.00071 2.07555 A36 2.09370 -0.00014 0.00000 0.00004 0.00016 2.09386 A37 2.08658 -0.00004 0.00000 -0.00111 -0.00101 2.08557 A38 1.92998 -0.00014 0.00000 -0.00043 -0.00016 1.92982 A39 1.86935 -0.00017 0.00000 -0.00825 -0.00799 1.86135 A40 1.96240 0.00004 0.00000 0.00190 0.00103 1.96343 A41 1.86160 0.00004 0.00000 0.00285 0.00271 1.86431 A42 1.93746 0.00008 0.00000 0.00327 0.00349 1.94094 A43 1.89868 0.00014 0.00000 0.00030 0.00058 1.89926 A44 1.96277 -0.00014 0.00000 -0.00003 -0.00091 1.96186 A45 1.86213 0.00001 0.00000 0.00360 0.00384 1.86596 A46 1.93365 -0.00002 0.00000 -0.00415 -0.00385 1.92980 A47 1.89871 0.00011 0.00000 0.00016 0.00049 1.89920 A48 1.93752 0.00008 0.00000 0.00183 0.00201 1.93953 A49 1.86447 -0.00003 0.00000 -0.00132 -0.00145 1.86302 D1 -0.09484 -0.00001 0.00000 0.00905 0.00913 -0.08570 D2 -2.86451 0.00008 0.00000 0.02416 0.02412 -2.84039 D3 1.82076 0.00012 0.00000 0.01817 0.01775 1.83851 D4 3.05711 -0.00002 0.00000 0.01052 0.01067 3.06777 D5 0.28743 0.00007 0.00000 0.02563 0.02566 0.31309 D6 -1.31048 0.00011 0.00000 0.01964 0.01928 -1.29119 D7 0.15027 -0.00001 0.00000 -0.00721 -0.00734 0.14294 D8 -3.00051 0.00000 0.00000 -0.00854 -0.00873 -3.00925 D9 0.00811 -0.00002 0.00000 -0.00769 -0.00769 0.00042 D10 -2.70686 -0.00001 0.00000 -0.01923 -0.01932 -2.72618 D11 1.79056 -0.00009 0.00000 -0.02963 -0.02954 1.76101 D12 2.74818 -0.00012 0.00000 -0.02531 -0.02522 2.72296 D13 0.03321 -0.00012 0.00000 -0.03685 -0.03685 -0.00364 D14 -1.75256 -0.00020 0.00000 -0.04724 -0.04707 -1.79963 D15 -1.73058 -0.00006 0.00000 -0.03204 -0.03220 -1.76278 D16 1.83764 -0.00005 0.00000 -0.04358 -0.04383 1.79381 D17 0.05187 -0.00013 0.00000 -0.05398 -0.05405 -0.00218 D18 -0.98872 -0.00006 0.00000 0.03792 0.03786 -0.95086 D19 1.12701 0.00002 0.00000 0.03768 0.03770 1.16471 D20 -3.09864 -0.00003 0.00000 0.03239 0.03261 -3.06604 D21 0.93637 0.00005 0.00000 0.04552 0.04560 0.98197 D22 3.05211 0.00014 0.00000 0.04529 0.04543 3.09754 D23 -1.17355 0.00008 0.00000 0.04000 0.04034 -1.13321 D24 -3.09620 0.00003 0.00000 0.04301 0.04295 -3.05326 D25 -0.98047 0.00011 0.00000 0.04277 0.04278 -0.93769 D26 1.07706 0.00006 0.00000 0.03748 0.03769 1.11475 D27 0.08168 0.00003 0.00000 0.00340 0.00332 0.08500 D28 -3.07168 0.00010 0.00000 0.00992 0.00979 -3.06189 D29 2.83022 0.00001 0.00000 0.01321 0.01321 2.84342 D30 -0.32313 0.00008 0.00000 0.01973 0.01967 -0.30347 D31 -1.84570 -0.00016 0.00000 0.00648 0.00692 -1.83879 D32 1.28413 -0.00009 0.00000 0.01300 0.01338 1.29751 D33 -1.02732 0.00006 0.00000 0.04810 0.04803 -0.97930 D34 -3.14139 0.00006 0.00000 0.04618 0.04605 -3.09534 D35 1.09201 0.00016 0.00000 0.04326 0.04291 1.13491 D36 0.90888 0.00012 0.00000 0.04378 0.04379 0.95267 D37 -1.20519 0.00012 0.00000 0.04186 0.04181 -1.16337 D38 3.02821 0.00022 0.00000 0.03894 0.03867 3.06688 D39 3.00994 0.00009 0.00000 0.04571 0.04574 3.05568 D40 0.89587 0.00008 0.00000 0.04379 0.04377 0.93964 D41 -1.15391 0.00019 0.00000 0.04087 0.04062 -1.11329 D42 -0.14552 -0.00001 0.00000 0.00266 0.00280 -0.14272 D43 3.00655 -0.00007 0.00000 -0.00315 -0.00295 3.00360 D44 1.13131 -0.00013 0.00000 0.00006 -0.00015 1.13116 D45 -1.75694 -0.00006 0.00000 0.00078 0.00059 -1.75634 D46 2.95419 -0.00003 0.00000 -0.00348 -0.00350 2.95069 D47 0.06594 0.00004 0.00000 -0.00276 -0.00275 0.06318 D48 -0.59838 0.00001 0.00000 -0.00176 -0.00165 -0.60003 D49 2.79656 0.00007 0.00000 -0.00104 -0.00091 2.79565 D50 0.92528 0.00020 0.00000 0.05803 0.05809 0.98336 D51 2.94722 0.00008 0.00000 0.05652 0.05671 3.00393 D52 -1.25123 0.00017 0.00000 0.05265 0.05286 -1.19836 D53 2.69392 0.00010 0.00000 0.06008 0.05993 2.75386 D54 -1.56732 -0.00003 0.00000 0.05857 0.05855 -1.50876 D55 0.51742 0.00006 0.00000 0.05470 0.05471 0.57213 D56 -0.84807 0.00015 0.00000 0.06166 0.06160 -0.78647 D57 1.17387 0.00003 0.00000 0.06015 0.06022 1.23409 D58 -3.02458 0.00012 0.00000 0.05629 0.05638 -2.96820 D59 -1.13193 0.00015 0.00000 0.00341 0.00365 -1.12828 D60 1.76225 0.00007 0.00000 0.00131 0.00153 1.76378 D61 -2.95071 0.00008 0.00000 0.00136 0.00133 -2.94939 D62 -0.05653 0.00000 0.00000 -0.00074 -0.00079 -0.05733 D63 0.60253 0.00006 0.00000 -0.00161 -0.00180 0.60074 D64 -2.78647 -0.00003 0.00000 -0.00371 -0.00392 -2.79039 D65 1.16180 -0.00010 0.00000 0.05214 0.05190 1.21371 D66 -3.04104 -0.00004 0.00000 0.05463 0.05444 -2.98660 D67 -1.01787 -0.00008 0.00000 0.05295 0.05289 -0.96498 D68 -0.61296 0.00005 0.00000 0.05575 0.05569 -0.55727 D69 1.46738 0.00011 0.00000 0.05824 0.05823 1.52561 D70 -2.79263 0.00007 0.00000 0.05656 0.05668 -2.73596 D71 2.93091 -0.00001 0.00000 0.05197 0.05182 2.98273 D72 -1.27193 0.00005 0.00000 0.05446 0.05436 -1.21757 D73 0.75124 0.00001 0.00000 0.05278 0.05281 0.80405 D74 0.02066 -0.00008 0.00000 -0.02480 -0.02482 -0.00416 D75 2.90996 -0.00016 0.00000 -0.02534 -0.02539 2.88457 D76 -2.87521 0.00000 0.00000 -0.02221 -0.02221 -2.89742 D77 0.01410 -0.00008 0.00000 -0.02276 -0.02278 -0.00869 D78 0.06450 -0.00003 0.00000 -0.07462 -0.07462 -0.01012 D79 -1.99436 -0.00003 0.00000 -0.07916 -0.07914 -2.07350 D80 2.24205 -0.00011 0.00000 -0.07871 -0.07884 2.16321 D81 -2.10788 0.00006 0.00000 -0.07797 -0.07786 -2.18574 D82 2.11644 0.00006 0.00000 -0.08252 -0.08238 2.03406 D83 0.06966 -0.00002 0.00000 -0.08206 -0.08207 -0.01241 D84 2.13207 -0.00012 0.00000 -0.08351 -0.08354 2.04853 D85 0.07321 -0.00012 0.00000 -0.08805 -0.08806 -0.01485 D86 -1.97357 -0.00020 0.00000 -0.08760 -0.08776 -2.06132 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.165419 0.001800 NO RMS Displacement 0.040419 0.001200 NO Predicted change in Energy=-1.393631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339144 1.157376 0.065464 2 6 0 0.273860 0.699108 -0.855332 3 6 0 0.268074 -0.667704 -0.855809 4 6 0 1.328750 -1.135415 0.064848 5 8 0 1.852333 0.008668 0.665203 6 1 0 -0.084786 1.340218 -1.626374 7 1 0 -0.098656 -1.305951 -1.625695 8 8 0 1.740982 2.249548 0.322433 9 8 0 1.724783 -2.230695 0.317361 10 6 0 -1.405742 -1.339094 0.459593 11 6 0 -1.395089 1.381780 0.455320 12 6 0 -1.023964 0.718800 1.596936 13 6 0 -1.027321 -0.677394 1.597340 14 1 0 -1.243853 -2.398522 0.390751 15 1 0 -1.226460 2.440238 0.386476 16 1 0 -0.524009 1.246583 2.385237 17 1 0 -0.522964 -1.206204 2.381764 18 6 0 -2.481245 -0.757113 -0.436678 19 1 0 -2.397042 -1.155132 -1.439258 20 1 0 -3.432637 -1.098332 -0.042377 21 6 0 -2.470729 0.805257 -0.446073 22 1 0 -3.423281 1.163909 -0.070057 23 1 0 -2.368779 1.188385 -1.452413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480779 0.000000 3 C 2.307997 1.366824 0.000000 4 C 2.292814 2.307596 1.480337 0.000000 5 O 1.393765 2.297893 2.298006 1.394091 0.000000 6 H 2.218856 1.064967 2.179457 3.314676 3.282801 7 H 3.315911 2.180020 1.065164 2.219123 3.283716 8 O 1.191783 2.437918 3.473913 3.419687 2.269677 9 O 3.419238 3.473345 2.437472 1.191739 2.269803 10 C 3.731233 2.950314 2.232199 2.770335 3.531826 11 C 2.770988 2.229179 2.947127 3.729348 3.532030 12 C 2.849918 2.774590 3.099631 3.364620 3.105720 13 C 3.363507 3.098940 2.774182 2.847699 3.103542 14 H 4.407050 3.667626 2.614492 2.884431 3.931444 15 H 2.886366 2.612390 3.665544 4.406568 3.933090 16 H 2.976683 3.381954 3.846592 3.806683 3.184015 17 H 3.797262 3.839782 3.376034 2.966809 3.172465 18 C 4.302649 3.144273 2.782521 3.861439 4.536570 19 H 4.644455 3.303466 2.771434 4.017991 4.882661 20 H 5.279180 4.198786 3.813447 4.762739 5.445827 21 C 3.860154 2.776964 3.136646 4.296894 4.534133 22 H 4.764357 3.808089 4.195035 5.280804 5.450440 23 H 4.006695 2.753078 3.279329 4.623186 4.867630 6 7 8 9 10 6 H 0.000000 7 H 2.646205 0.000000 8 O 2.821021 4.452083 0.000000 9 O 4.450175 2.820558 4.480274 0.000000 10 C 3.643473 2.461301 4.774834 3.258124 0.000000 11 C 2.460096 3.638030 3.256627 4.775207 2.720898 12 C 3.414373 3.916779 3.407708 4.229945 2.382064 13 C 3.918094 3.412544 4.225622 3.409570 1.369495 14 H 4.403454 2.563444 5.524351 2.974282 1.073934 15 H 2.562232 4.399399 2.974253 5.525598 3.784289 16 H 4.036670 4.773252 3.223552 4.628675 3.342347 17 H 4.768798 4.031094 4.616115 3.219271 2.119363 18 C 3.399587 2.718771 5.238651 4.520032 1.516150 19 H 3.407098 2.310862 5.640802 4.607818 2.149919 20 H 4.434375 3.696679 6.173145 5.292507 2.101961 21 C 2.715146 3.387542 4.518306 5.234707 2.559818 22 H 3.687649 4.424178 5.291717 6.178672 3.258223 23 H 2.295635 3.377158 4.600683 5.619560 3.312304 11 12 13 14 15 11 C 0.000000 12 C 1.371336 0.000000 13 C 2.383204 1.396198 0.000000 14 H 3.783877 3.349765 2.113060 0.000000 15 H 1.074015 2.114135 3.350445 4.838794 0.000000 16 H 2.121706 1.072347 2.139110 4.216982 2.431727 17 H 3.342073 2.138363 1.072072 2.430110 4.215759 18 C 2.559348 2.904751 2.501496 2.215853 3.532014 19 H 3.321033 3.823014 3.365308 2.494954 4.198840 20 H 3.248117 3.433806 2.941327 2.582415 4.191970 21 C 1.517198 2.504893 2.908130 3.531247 2.216868 22 H 2.106431 2.955285 3.451265 4.201567 2.581367 23 H 2.150563 3.365645 3.818591 4.186719 2.500709 16 17 18 19 20 16 H 0.000000 17 H 2.452790 0.000000 18 C 3.976025 3.461238 0.000000 19 H 4.889095 4.256170 1.081978 0.000000 20 H 4.455564 3.788706 1.084919 1.739816 0.000000 21 C 3.464217 3.979501 1.562434 2.198858 2.170689 22 H 3.800142 4.476684 2.170753 2.881984 2.262430 23 H 4.258418 4.882828 2.197573 2.343725 2.889476 21 22 23 21 C 0.000000 22 H 1.085068 0.000000 23 H 1.081620 1.738816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.457417 1.145276 -0.220526 2 6 0 0.346259 0.683822 -1.083715 3 6 0 0.344528 -0.683001 -1.084085 4 6 0 1.453835 -1.147536 -0.220926 5 8 0 2.005050 -0.001889 0.351042 6 1 0 -0.054602 1.323850 -1.834600 7 1 0 -0.060534 -1.322348 -1.833574 8 8 0 1.869038 2.238644 0.014973 9 8 0 1.865938 -2.241626 0.010112 10 6 0 -1.255313 -1.359364 0.317969 11 6 0 -1.253005 1.361530 0.313534 12 6 0 -0.820003 0.699673 1.433810 13 6 0 -0.819176 -0.696525 1.434188 14 1 0 -1.094139 -2.418305 0.240500 15 1 0 -1.091410 2.420486 0.236016 16 1 0 -0.280600 1.228954 2.194622 17 1 0 -0.272434 -1.223819 2.190740 18 6 0 -2.378475 -0.780604 -0.520037 19 1 0 -2.346270 -1.178382 -1.525726 20 1 0 -3.306643 -1.124654 -0.075983 21 6 0 -2.373125 0.781791 -0.529747 22 1 0 -3.305503 1.137605 -0.103789 23 1 0 -2.325724 1.165209 -1.540017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367084 0.8953715 0.6726835 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8073786696 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008341 0.000285 0.000770 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610340911 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0019 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 -0.000093737 0.000434213 0.000254028 2 6 0.000385867 0.002898474 -0.000390819 3 6 0.000021148 -0.002959386 -0.000367476 4 6 0.000616133 -0.000348038 -0.000473245 5 8 -0.000104438 -0.000092402 0.000316360 6 1 -0.000206374 0.000158081 0.000071433 7 1 -0.000044014 -0.000027752 0.000113361 8 8 0.000118985 -0.000198847 -0.000068496 9 8 -0.000103424 0.000043494 0.000309021 10 6 0.000126967 -0.000353168 -0.000212308 11 6 0.000051372 -0.000281251 0.000903619 12 6 -0.000341579 0.000733097 -0.000386454 13 6 0.000574065 0.000105807 0.000655809 14 1 0.000102298 -0.000054292 0.000032390 15 1 -0.000002664 0.000017905 0.000021869 16 1 0.000177257 -0.000125396 -0.000210044 17 1 -0.000118469 0.000024981 0.000284639 18 6 -0.000351509 0.000707622 -0.000317597 19 1 -0.000232982 0.000443145 0.000060546 20 1 -0.000305069 0.000259289 -0.000283755 21 6 -0.000131775 -0.000980163 -0.000233305 22 1 0.000042799 -0.000223297 0.000039958 23 1 -0.000180857 -0.000182115 -0.000119535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959386 RMS 0.000592269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470843 RMS 0.000293455 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 20 22 23 26 33 36 42 43 45 46 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 --- -0.08356 -0.00126 0.00158 0.01134 0.01628 Eigenvalues --- 0.01765 0.01868 0.02127 0.02403 0.02489 Eigenvalues --- 0.02748 0.03111 0.03512 0.03675 0.04516 Eigenvalues --- 0.04904 0.05175 0.05235 0.06213 0.06716 Eigenvalues --- 0.07004 0.07240 0.07484 0.07899 0.08466 Eigenvalues --- 0.08936 0.09256 0.09807 0.11318 0.11560 Eigenvalues --- 0.12046 0.13191 0.13527 0.14567 0.15512 Eigenvalues --- 0.16042 0.20683 0.21366 0.24736 0.24984 Eigenvalues --- 0.26128 0.27125 0.28871 0.29382 0.30277 Eigenvalues --- 0.35521 0.35538 0.35792 0.35804 0.35809 Eigenvalues --- 0.35841 0.36007 0.36046 0.36502 0.37111 Eigenvalues --- 0.37139 0.42766 0.44620 0.47254 0.58474 Eigenvalues --- 0.66360 1.10370 1.147641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.56031 0.48350 0.25970 -0.18476 -0.15135 D64 D12 D2 D29 D10 1 -0.14652 0.14103 -0.14096 0.13326 -0.13307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00355 -0.00712 -0.00014 -0.08356 2 R2 0.06766 0.02967 0.00000 -0.00126 3 R3 -0.00047 0.00348 0.00006 0.00158 4 R4 0.01850 -0.18476 -0.00012 0.01134 5 R5 0.00323 -0.00353 0.00010 0.01628 6 R6 -0.34215 0.56031 0.00019 0.01765 7 R7 0.00342 -0.00472 -0.00005 0.01868 8 R8 0.00319 -0.00276 0.00000 0.02127 9 R9 -0.33338 0.48350 -0.00003 0.02403 10 R10 0.06745 0.01970 0.00008 0.02489 11 R11 -0.00046 0.00359 -0.00007 0.02748 12 R12 0.02622 -0.09377 -0.00003 0.03111 13 R13 0.00112 -0.00296 -0.00006 0.03512 14 R14 0.00923 0.00412 -0.00003 0.03675 15 R15 0.02556 -0.11731 -0.00009 0.04516 16 R16 0.00110 -0.00329 0.00008 0.04904 17 R17 0.00897 0.00852 -0.00026 0.05175 18 R18 -0.25472 0.25970 0.00007 0.05235 19 R19 -0.00026 0.00441 -0.00018 0.06213 20 R20 -0.00021 0.00560 -0.00015 0.06716 21 R21 0.00040 0.00319 0.00000 0.07004 22 R22 -0.00064 0.00230 0.00003 0.07240 23 R23 -0.25951 -0.00647 -0.00005 0.07484 24 R24 -0.00067 0.00406 0.00007 0.07899 25 R25 0.00047 0.00099 0.00024 0.08466 26 A1 -0.06951 -0.01469 -0.00012 0.08936 27 A2 0.00662 0.00790 -0.00051 0.09256 28 A3 0.06177 0.00629 0.00005 0.09807 29 A4 0.02984 0.03385 0.00002 0.11318 30 A5 -0.13687 0.00481 0.00004 0.11560 31 A6 0.06876 -0.06309 0.00013 0.12046 32 A7 0.04988 0.02204 0.00064 0.13191 33 A8 0.02112 -0.00460 -0.00010 0.13527 34 A9 0.03005 -0.07688 0.00010 0.14567 35 A10 0.03031 0.03049 0.00005 0.15512 36 A11 0.05079 0.02089 0.00008 0.16042 37 A12 0.02961 0.01529 -0.00011 0.20683 38 A13 -0.13801 -0.00500 -0.00085 0.21366 39 A14 0.06596 -0.05275 0.00032 0.24736 40 A15 0.02485 -0.07445 -0.00011 0.24984 41 A16 -0.06967 -0.01188 -0.00054 0.26128 42 A17 0.00708 -0.00012 -0.00096 0.27125 43 A18 0.06209 0.01186 0.00228 0.28871 44 A19 0.04632 -0.03877 -0.00005 0.29382 45 A20 0.01181 -0.03483 0.00013 0.30277 46 A21 0.04866 -0.02090 0.00007 0.35521 47 A22 0.03281 -0.06658 -0.00020 0.35538 48 A23 0.05256 0.00210 -0.00006 0.35792 49 A24 -0.15663 0.02224 -0.00006 0.35804 50 A25 0.06597 0.02457 0.00005 0.35809 51 A26 0.01570 -0.05207 0.00016 0.35841 52 A27 0.04033 -0.00505 -0.00008 0.36007 53 A28 0.03698 -0.08230 -0.00003 0.36046 54 A29 0.05242 0.00487 -0.00046 0.36502 55 A30 -0.15623 0.03279 0.00014 0.37111 56 A31 0.06579 0.01817 -0.00019 0.37139 57 A32 0.05434 0.00697 0.00106 0.42766 58 A33 -0.00891 0.00797 0.00152 0.44620 59 A34 -0.04415 -0.01343 0.00027 0.47254 60 A35 0.05458 0.00068 0.00003 0.58474 61 A36 -0.00923 0.01135 0.00125 0.66360 62 A37 -0.04397 -0.01196 0.00011 1.10370 63 A38 -0.00282 0.00080 0.00005 1.14764 64 A39 0.00206 -0.01169 0.000001000.00000 65 A40 0.05091 0.03203 0.000001000.00000 66 A41 0.00099 -0.00213 0.000001000.00000 67 A42 -0.04199 -0.01664 0.000001000.00000 68 A43 -0.00989 -0.00399 0.000001000.00000 69 A44 0.05094 0.03456 0.000001000.00000 70 A45 0.00112 -0.01948 0.000001000.00000 71 A46 -0.00229 0.00661 0.000001000.00000 72 A47 -0.00979 -0.01046 0.000001000.00000 73 A48 -0.04202 -0.01156 0.000001000.00000 74 A49 0.00108 -0.00228 0.000001000.00000 75 D1 -0.11656 0.00720 0.000001000.00000 76 D2 0.00043 -0.14096 0.000001000.00000 77 D3 -0.06166 -0.01476 0.000001000.00000 78 D4 -0.00662 0.05660 0.000001000.00000 79 D5 0.11036 -0.09157 0.000001000.00000 80 D6 0.04827 0.03464 0.000001000.00000 81 D7 0.19948 -0.00131 0.000001000.00000 82 D8 0.10116 -0.04530 0.000001000.00000 83 D9 -0.00018 -0.01484 0.000001000.00000 84 D10 0.18115 -0.13307 0.000001000.00000 85 D11 0.09732 -0.05613 0.000001000.00000 86 D12 -0.18053 0.14103 0.000001000.00000 87 D13 0.00080 0.02279 0.000001000.00000 88 D14 -0.08303 0.09973 0.000001000.00000 89 D15 -0.09732 0.04464 0.000001000.00000 90 D16 0.08401 -0.07359 0.000001000.00000 91 D17 0.00018 0.00335 0.000001000.00000 92 D18 -0.13827 0.00318 0.000001000.00000 93 D19 -0.06935 -0.00647 0.000001000.00000 94 D20 0.01143 -0.00523 0.000001000.00000 95 D21 -0.07661 0.01508 0.000001000.00000 96 D22 -0.00769 0.00543 0.000001000.00000 97 D23 0.07309 0.00667 0.000001000.00000 98 D24 -0.00576 0.00698 0.000001000.00000 99 D25 0.06316 -0.00267 0.000001000.00000 100 D26 0.14394 -0.00143 0.000001000.00000 101 D27 0.11687 0.01757 0.000001000.00000 102 D28 0.00597 -0.01267 0.000001000.00000 103 D29 -0.00093 0.13326 0.000001000.00000 104 D30 -0.11183 0.10302 0.000001000.00000 105 D31 0.05401 0.01499 0.000001000.00000 106 D32 -0.05689 -0.01525 0.000001000.00000 107 D33 0.07743 -0.01376 0.000001000.00000 108 D34 0.00743 -0.00177 0.000001000.00000 109 D35 -0.07416 -0.01021 0.000001000.00000 110 D36 0.14017 0.00241 0.000001000.00000 111 D37 0.07017 0.01441 0.000001000.00000 112 D38 -0.01143 0.00597 0.000001000.00000 113 D39 0.00571 -0.01022 0.000001000.00000 114 D40 -0.06430 0.00178 0.000001000.00000 115 D41 -0.14589 -0.00667 0.000001000.00000 116 D42 -0.19963 -0.00762 0.000001000.00000 117 D43 -0.10065 0.01936 0.000001000.00000 118 D44 -0.06642 0.01255 0.000001000.00000 119 D45 -0.06616 0.01407 0.000001000.00000 120 D46 0.01324 -0.03285 0.000001000.00000 121 D47 0.01350 -0.03133 0.000001000.00000 122 D48 -0.07567 0.10711 0.000001000.00000 123 D49 -0.07541 0.10863 0.000001000.00000 124 D50 0.03977 -0.01960 0.000001000.00000 125 D51 0.04065 -0.02828 0.000001000.00000 126 D52 0.05910 -0.02228 0.000001000.00000 127 D53 0.04417 -0.09654 0.000001000.00000 128 D54 0.04506 -0.10521 0.000001000.00000 129 D55 0.06351 -0.09921 0.000001000.00000 130 D56 -0.04374 0.03477 0.000001000.00000 131 D57 -0.04286 0.02610 0.000001000.00000 132 D58 -0.02441 0.03210 0.000001000.00000 133 D59 0.05899 -0.03007 0.000001000.00000 134 D60 0.05845 -0.02523 0.000001000.00000 135 D61 -0.01329 0.00636 0.000001000.00000 136 D62 -0.01383 0.01120 0.000001000.00000 137 D63 0.07557 -0.15135 0.000001000.00000 138 D64 0.07504 -0.14652 0.000001000.00000 139 D65 -0.05300 0.02027 0.000001000.00000 140 D66 -0.03472 0.01495 0.000001000.00000 141 D67 -0.03399 0.00469 0.000001000.00000 142 D68 -0.06500 0.12515 0.000001000.00000 143 D69 -0.04671 0.11983 0.000001000.00000 144 D70 -0.04598 0.10957 0.000001000.00000 145 D71 0.02296 -0.02552 0.000001000.00000 146 D72 0.04125 -0.03084 0.000001000.00000 147 D73 0.04198 -0.04110 0.000001000.00000 148 D74 0.00095 0.02586 0.000001000.00000 149 D75 0.00575 0.02779 0.000001000.00000 150 D76 -0.00355 0.01795 0.000001000.00000 151 D77 0.00124 0.01988 0.000001000.00000 152 D78 0.00056 -0.01098 0.000001000.00000 153 D79 -0.02544 -0.00101 0.000001000.00000 154 D80 0.00368 0.01488 0.000001000.00000 155 D81 -0.00190 -0.02346 0.000001000.00000 156 D82 -0.02790 -0.01350 0.000001000.00000 157 D83 0.00122 0.00239 0.000001000.00000 158 D84 0.02753 -0.00867 0.000001000.00000 159 D85 0.00153 0.00129 0.000001000.00000 160 D86 0.03065 0.01719 0.000001000.00000 RFO step: Lambda0=2.384929133D-07 Lambda=-1.25707654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06737604 RMS(Int)= 0.00192329 Iteration 2 RMS(Cart)= 0.00247425 RMS(Int)= 0.00062417 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00062416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79827 0.00015 0.00000 -0.00304 -0.00306 2.79521 R2 2.63383 0.00048 0.00000 0.00566 0.00579 2.63963 R3 2.25214 -0.00016 0.00000 -0.00119 -0.00119 2.25095 R4 2.58292 0.00247 0.00000 0.03113 0.03100 2.61392 R5 2.01250 0.00011 0.00000 -0.00050 -0.00050 2.01199 R6 4.21254 0.00021 0.00000 0.03139 0.03150 4.24404 R7 2.79743 0.00025 0.00000 0.00974 0.00966 2.80710 R8 2.01287 -0.00005 0.00000 0.00232 0.00232 2.01519 R9 4.21824 0.00015 0.00000 -0.02669 -0.02678 4.19146 R10 2.63445 0.00038 0.00000 -0.00348 -0.00338 2.63107 R11 2.25206 -0.00001 0.00000 -0.00059 -0.00059 2.25147 R12 2.58797 0.00087 0.00000 0.00203 0.00203 2.59000 R13 2.02944 0.00007 0.00000 0.00016 0.00016 2.02960 R14 2.86511 0.00109 0.00000 0.01356 0.01377 2.87888 R15 2.59145 -0.00057 0.00000 -0.00683 -0.00705 2.58440 R16 2.02960 0.00002 0.00000 0.00051 0.00051 2.03010 R17 2.86709 0.00062 0.00000 0.00600 0.00593 2.87302 R18 2.63843 0.00017 0.00000 0.00264 0.00241 2.64084 R19 2.02644 -0.00013 0.00000 -0.00071 -0.00071 2.02573 R20 2.02592 0.00014 0.00000 0.00235 0.00235 2.02827 R21 2.04464 -0.00024 0.00000 -0.00067 -0.00067 2.04397 R22 2.05020 0.00008 0.00000 0.00174 0.00174 2.05194 R23 2.95257 -0.00090 0.00000 -0.00988 -0.00965 2.94292 R24 2.05048 -0.00010 0.00000 -0.00149 -0.00149 2.04899 R25 2.04397 0.00003 0.00000 -0.00126 -0.00126 2.04270 A1 1.85188 -0.00007 0.00000 0.00037 0.00018 1.85207 A2 2.29195 0.00016 0.00000 0.00268 0.00278 2.29473 A3 2.13929 -0.00009 0.00000 -0.00305 -0.00297 2.13632 A4 1.88887 -0.00021 0.00000 0.00066 0.00062 1.88949 A5 2.10154 0.00018 0.00000 0.01443 0.01444 2.11599 A6 1.64910 0.00016 0.00000 -0.02591 -0.02479 1.62431 A7 2.21469 0.00007 0.00000 -0.00522 -0.00542 2.20928 A8 1.87893 -0.00019 0.00000 -0.01284 -0.01499 1.86393 A9 1.55999 -0.00001 0.00000 0.01371 0.01451 1.57450 A10 1.88883 -0.00018 0.00000 -0.00943 -0.00930 1.87953 A11 2.21543 0.00011 0.00000 0.00591 0.00562 2.22105 A12 1.87941 -0.00035 0.00000 0.00201 -0.00010 1.87931 A13 2.10237 0.00009 0.00000 -0.00838 -0.00858 2.09379 A14 1.64662 0.00027 0.00000 0.03956 0.04048 1.68711 A15 1.55833 0.00005 0.00000 -0.00953 -0.00840 1.54993 A16 1.85213 -0.00012 0.00000 0.00419 0.00394 1.85607 A17 2.29196 0.00022 0.00000 -0.00354 -0.00341 2.28855 A18 2.13908 -0.00011 0.00000 -0.00065 -0.00053 2.13855 A19 1.93134 0.00057 0.00000 0.00542 0.00556 1.93690 A20 1.70827 0.00008 0.00000 -0.01662 -0.01695 1.69132 A21 1.71722 -0.00022 0.00000 -0.01672 -0.01565 1.70157 A22 1.63896 0.00017 0.00000 0.04925 0.04849 1.68745 A23 2.08087 0.00002 0.00000 0.00826 0.00779 2.08866 A24 2.09631 -0.00023 0.00000 -0.00877 -0.00879 2.08752 A25 2.03500 0.00019 0.00000 -0.00570 -0.00523 2.02976 A26 1.71004 0.00014 0.00000 0.01955 0.02002 1.73005 A27 1.71790 -0.00017 0.00000 -0.00294 -0.00190 1.71600 A28 1.63595 0.00007 0.00000 -0.04684 -0.04818 1.58777 A29 2.07982 -0.00011 0.00000 -0.01402 -0.01437 2.06545 A30 2.09757 -0.00003 0.00000 0.02104 0.02089 2.11847 A31 2.03501 0.00013 0.00000 0.00493 0.00501 2.04001 A32 2.07492 0.00026 0.00000 0.00730 0.00672 2.08164 A33 2.09463 -0.00010 0.00000 -0.00337 -0.00308 2.09155 A34 2.08643 -0.00015 0.00000 -0.00217 -0.00197 2.08446 A35 2.07555 -0.00022 0.00000 -0.01263 -0.01309 2.06246 A36 2.09386 0.00024 0.00000 0.00688 0.00690 2.10077 A37 2.08557 0.00001 0.00000 -0.00046 -0.00044 2.08513 A38 1.92982 0.00028 0.00000 0.01799 0.01871 1.94852 A39 1.86135 0.00031 0.00000 -0.01380 -0.01352 1.84783 A40 1.96343 -0.00005 0.00000 0.00686 0.00474 1.96817 A41 1.86431 -0.00005 0.00000 -0.00167 -0.00184 1.86247 A42 1.94094 -0.00017 0.00000 0.00778 0.00752 1.94846 A43 1.89926 -0.00030 0.00000 -0.01941 -0.01830 1.88095 A44 1.96186 0.00030 0.00000 -0.01090 -0.01276 1.94910 A45 1.86596 -0.00005 0.00000 0.01781 0.01856 1.88452 A46 1.92980 0.00010 0.00000 0.00157 0.00191 1.93171 A47 1.89920 -0.00025 0.00000 0.00161 0.00262 1.90182 A48 1.93953 -0.00019 0.00000 -0.00302 -0.00288 1.93664 A49 1.86302 0.00007 0.00000 -0.00599 -0.00632 1.85670 D1 -0.08570 0.00004 0.00000 -0.01273 -0.01252 -0.09822 D2 -2.84039 -0.00005 0.00000 -0.03414 -0.03435 -2.87473 D3 1.83851 -0.00015 0.00000 -0.03622 -0.03769 1.80082 D4 3.06777 0.00003 0.00000 -0.01234 -0.01184 3.05593 D5 0.31309 -0.00006 0.00000 -0.03374 -0.03367 0.27942 D6 -1.29119 -0.00016 0.00000 -0.03582 -0.03701 -1.32821 D7 0.14294 0.00005 0.00000 -0.00077 -0.00122 0.14171 D8 -3.00925 0.00006 0.00000 -0.00107 -0.00178 -3.01103 D9 0.00042 -0.00004 0.00000 0.02136 0.02139 0.02181 D10 -2.72618 -0.00012 0.00000 0.05469 0.05452 -2.67166 D11 1.76101 0.00006 0.00000 0.06288 0.06314 1.82415 D12 2.72296 0.00008 0.00000 0.05028 0.05047 2.77343 D13 -0.00364 0.00000 0.00000 0.08361 0.08360 0.07997 D14 -1.79963 0.00018 0.00000 0.09180 0.09222 -1.70741 D15 -1.76278 -0.00006 0.00000 0.05528 0.05470 -1.70808 D16 1.79381 -0.00013 0.00000 0.08862 0.08783 1.88164 D17 -0.00218 0.00004 0.00000 0.09680 0.09645 0.09427 D18 -0.95086 0.00031 0.00000 -0.07884 -0.07901 -1.02987 D19 1.16471 0.00019 0.00000 -0.08914 -0.08928 1.07543 D20 -3.06604 0.00030 0.00000 -0.09398 -0.09344 3.12371 D21 0.98197 0.00010 0.00000 -0.09035 -0.08995 0.89202 D22 3.09754 -0.00002 0.00000 -0.10066 -0.10022 2.99732 D23 -1.13321 0.00010 0.00000 -0.10549 -0.10438 -1.23758 D24 -3.05326 0.00013 0.00000 -0.09361 -0.09370 3.13622 D25 -0.93769 0.00001 0.00000 -0.10391 -0.10397 -1.04166 D26 1.11475 0.00012 0.00000 -0.10875 -0.10813 1.00662 D27 0.08500 0.00003 0.00000 -0.02195 -0.02225 0.06275 D28 -3.06189 -0.00024 0.00000 -0.02253 -0.02308 -3.08497 D29 2.84342 0.00011 0.00000 -0.04867 -0.04849 2.79494 D30 -0.30347 -0.00016 0.00000 -0.04925 -0.04933 -0.35279 D31 -1.83879 0.00034 0.00000 -0.03718 -0.03553 -1.87432 D32 1.29751 0.00007 0.00000 -0.03777 -0.03637 1.26113 D33 -0.97930 0.00005 0.00000 -0.09901 -0.09933 -1.07862 D34 -3.09534 0.00006 0.00000 -0.09915 -0.09961 3.08824 D35 1.13491 -0.00014 0.00000 -0.10070 -0.10145 1.03346 D36 0.95267 -0.00011 0.00000 -0.09407 -0.09404 0.85863 D37 -1.16337 -0.00010 0.00000 -0.09421 -0.09432 -1.25769 D38 3.06688 -0.00030 0.00000 -0.09576 -0.09616 2.97072 D39 3.05568 0.00000 0.00000 -0.10205 -0.10202 2.95366 D40 0.93964 0.00001 0.00000 -0.10219 -0.10230 0.83733 D41 -1.11329 -0.00019 0.00000 -0.10374 -0.10415 -1.21744 D42 -0.14272 -0.00007 0.00000 0.01318 0.01381 -0.12891 D43 3.00360 0.00017 0.00000 0.01371 0.01457 3.01817 D44 1.13116 0.00026 0.00000 0.03969 0.03872 1.16988 D45 -1.75634 0.00012 0.00000 0.06718 0.06650 -1.68985 D46 2.95069 0.00006 0.00000 0.01213 0.01199 2.96268 D47 0.06318 -0.00008 0.00000 0.03962 0.03977 0.10295 D48 -0.60003 0.00007 0.00000 -0.00621 -0.00597 -0.60601 D49 2.79565 -0.00007 0.00000 0.02128 0.02180 2.81745 D50 0.98336 -0.00027 0.00000 0.09895 0.09984 1.08320 D51 3.00393 -0.00002 0.00000 0.09846 0.09950 3.10343 D52 -1.19836 -0.00022 0.00000 0.06976 0.07130 -1.12706 D53 2.75386 -0.00012 0.00000 0.10767 0.10744 2.86129 D54 -1.50876 0.00013 0.00000 0.10719 0.10710 -1.40166 D55 0.57213 -0.00006 0.00000 0.07848 0.07890 0.65103 D56 -0.78647 -0.00015 0.00000 0.09300 0.09307 -0.69341 D57 1.23409 0.00010 0.00000 0.09251 0.09273 1.32682 D58 -2.96820 -0.00010 0.00000 0.06381 0.06453 -2.90367 D59 -1.12828 -0.00023 0.00000 0.02610 0.02728 -1.10100 D60 1.76378 -0.00020 0.00000 0.03373 0.03469 1.79847 D61 -2.94939 -0.00009 0.00000 0.02164 0.02166 -2.92772 D62 -0.05733 -0.00005 0.00000 0.02927 0.02908 -0.02825 D63 0.60074 -0.00007 0.00000 -0.01230 -0.01257 0.58817 D64 -2.79039 -0.00004 0.00000 -0.00467 -0.00516 -2.79555 D65 1.21371 0.00022 0.00000 0.08133 0.07998 1.29368 D66 -2.98660 0.00005 0.00000 0.08845 0.08761 -2.89899 D67 -0.96498 0.00016 0.00000 0.09219 0.09168 -0.87330 D68 -0.55727 0.00002 0.00000 0.08295 0.08274 -0.47452 D69 1.52561 -0.00015 0.00000 0.09008 0.09038 1.61599 D70 -2.73596 -0.00003 0.00000 0.09382 0.09445 -2.64150 D71 2.98273 0.00008 0.00000 0.05429 0.05345 3.03618 D72 -1.21757 -0.00008 0.00000 0.06141 0.06108 -1.15649 D73 0.80405 0.00003 0.00000 0.06516 0.06515 0.86920 D74 -0.00416 0.00003 0.00000 -0.02111 -0.02107 -0.02523 D75 2.88457 0.00020 0.00000 -0.04737 -0.04748 2.83709 D76 -2.89742 -0.00001 0.00000 -0.02853 -0.02828 -2.92570 D77 -0.00869 0.00016 0.00000 -0.05479 -0.05469 -0.06338 D78 -0.01012 -0.00006 0.00000 -0.10644 -0.10601 -0.11613 D79 -2.07350 -0.00002 0.00000 -0.12296 -0.12292 -2.19643 D80 2.16321 0.00016 0.00000 -0.11488 -0.11514 2.04808 D81 -2.18574 -0.00025 0.00000 -0.14141 -0.14068 -2.32643 D82 2.03406 -0.00021 0.00000 -0.15794 -0.15760 1.87646 D83 -0.01241 -0.00004 0.00000 -0.14985 -0.14981 -0.16222 D84 2.04853 0.00010 0.00000 -0.13201 -0.13158 1.91695 D85 -0.01485 0.00014 0.00000 -0.14854 -0.14850 -0.16335 D86 -2.06132 0.00031 0.00000 -0.14046 -0.14071 -2.20203 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.266341 0.001800 NO RMS Displacement 0.067431 0.001200 NO Predicted change in Energy=-3.743675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321288 1.207396 0.007794 2 6 0 0.257831 0.687956 -0.879426 3 6 0 0.286592 -0.693993 -0.827372 4 6 0 1.356962 -1.087637 0.124424 5 8 0 1.861207 0.095329 0.658124 6 1 0 -0.149845 1.285157 -1.660925 7 1 0 -0.030226 -1.375271 -1.584127 8 8 0 1.707366 2.315685 0.211475 9 8 0 1.768825 -2.159939 0.440711 10 6 0 -1.423530 -1.356716 0.419992 11 6 0 -1.385024 1.355237 0.498832 12 6 0 -1.027063 0.655203 1.617833 13 6 0 -1.029623 -0.741751 1.579780 14 1 0 -1.279851 -2.414732 0.303899 15 1 0 -1.189658 2.411308 0.473703 16 1 0 -0.540530 1.159138 2.429288 17 1 0 -0.495024 -1.291410 2.330834 18 6 0 -2.518619 -0.726880 -0.431449 19 1 0 -2.537984 -1.144315 -1.429088 20 1 0 -3.457007 -1.002144 0.040471 21 6 0 -2.439659 0.828164 -0.461042 22 1 0 -3.398680 1.235487 -0.160999 23 1 0 -2.256378 1.187039 -1.464073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479162 0.000000 3 C 2.320211 1.383228 0.000000 4 C 2.298272 2.317010 1.485451 0.000000 5 O 1.396830 2.299148 2.304157 1.392303 0.000000 6 H 2.225960 1.064701 2.191420 3.329878 3.292112 7 H 3.321291 2.199201 1.066391 2.219498 3.281443 8 O 1.191153 2.437359 3.486540 3.422420 2.270053 9 O 3.424420 3.483729 2.440092 1.191428 2.267606 10 C 3.778705 2.948923 2.218025 2.809075 3.599256 11 C 2.754469 2.245847 2.958455 3.691382 3.485793 12 C 2.900327 2.808617 3.086267 3.309281 3.094609 13 C 3.434691 3.122386 2.743918 2.816645 3.147547 14 H 4.469163 3.659426 2.587366 2.957394 4.036351 15 H 2.823354 2.626048 3.676276 4.341646 3.834781 16 H 3.054887 3.436129 3.837194 3.736425 3.168131 17 H 3.865170 3.845836 3.307884 2.887841 3.205126 18 C 4.321950 3.148193 2.833204 3.931828 4.587600 19 H 4.742273 3.387613 2.922855 4.193712 5.024545 20 H 5.264527 4.183619 3.855209 4.815460 5.465285 21 C 3.808983 2.733342 3.143820 4.292715 4.504112 22 H 4.723070 3.766431 4.212859 5.300426 5.444019 23 H 3.868656 2.629095 3.226510 4.555623 4.759207 6 7 8 9 10 6 H 0.000000 7 H 2.664223 0.000000 8 O 2.831448 4.457192 0.000000 9 O 4.468428 2.819975 4.481912 0.000000 10 C 3.596106 2.440928 4.830374 3.291919 0.000000 11 C 2.489001 3.691864 3.250832 4.722986 2.713372 12 C 3.452044 3.920339 3.494588 4.138554 2.374832 13 C 3.922312 3.377935 4.325654 3.337671 1.370567 14 H 4.338966 2.491322 5.595431 3.062362 1.074020 15 H 2.627939 4.462861 2.910439 5.445182 3.775657 16 H 4.110761 4.774006 3.362935 4.505977 3.338635 17 H 4.763611 3.943348 4.727932 3.074398 2.125490 18 C 3.342304 2.818009 5.246856 4.603966 1.523439 19 H 3.414570 2.523138 5.717170 4.803774 2.169382 20 H 4.366213 3.810691 6.140682 5.367495 2.098758 21 C 2.625226 3.452798 4.456772 5.239585 2.565626 22 H 3.578712 4.493087 5.232329 6.212414 3.310330 23 H 2.117985 3.396409 4.448883 5.570702 3.273229 11 12 13 14 15 11 C 0.000000 12 C 1.367607 0.000000 13 C 2.385816 1.397475 0.000000 14 H 3.776470 3.348854 2.118809 0.000000 15 H 1.074284 2.102232 3.345266 4.829869 0.000000 16 H 2.116197 1.071972 2.138751 4.223319 2.411143 17 H 3.339622 2.140266 1.073314 2.446686 4.200188 18 C 2.546698 2.886945 2.502474 2.219038 3.526140 19 H 3.360647 3.847711 3.389764 2.490001 4.252182 20 H 3.171822 3.337589 2.886082 2.608603 4.120706 21 C 1.520335 2.519338 2.935607 3.527983 2.223195 22 H 2.122388 3.020852 3.542911 4.246136 2.581702 23 H 2.154192 3.360389 3.806600 4.129418 2.528182 16 17 18 19 20 16 H 0.000000 17 H 2.452947 0.000000 18 C 3.956478 3.470424 0.000000 19 H 4.917600 4.281628 1.081624 0.000000 20 H 4.345507 3.755367 1.085841 1.739086 0.000000 21 C 3.474226 4.008587 1.557328 2.199421 2.153262 22 H 3.858036 4.585375 2.167610 2.830602 2.247440 23 H 4.254783 4.862757 2.190472 2.348561 2.915079 21 22 23 21 C 0.000000 22 H 1.084278 0.000000 23 H 1.080952 1.733553 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.471767 1.149738 -0.213708 2 6 0 0.347773 0.710412 -1.069015 3 6 0 0.339661 -0.672498 -1.097549 4 6 0 1.447848 -1.148350 -0.230341 5 8 0 2.013712 -0.011895 0.341304 6 1 0 -0.083973 1.362532 -1.791458 7 1 0 -0.036714 -1.300014 -1.873278 8 8 0 1.899830 2.233995 0.031227 9 8 0 1.845186 -2.247482 0.001026 10 6 0 -1.319342 -1.363240 0.202535 11 6 0 -1.198939 1.337584 0.433706 12 6 0 -0.801649 0.564356 1.489467 13 6 0 -0.846291 -0.827455 1.371984 14 1 0 -1.212488 -2.415969 0.018516 15 1 0 -0.975011 2.387987 0.458110 16 1 0 -0.258021 1.007361 2.300231 17 1 0 -0.288128 -1.433586 2.059779 18 6 0 -2.440046 -0.656920 -0.549796 19 1 0 -2.524884 -1.014624 -1.567028 20 1 0 -3.359257 -0.935302 -0.043234 21 6 0 -2.318246 0.894668 -0.494947 22 1 0 -3.247711 1.308068 -0.119640 23 1 0 -2.178850 1.306837 -1.484463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357532 0.8910641 0.6700092 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7248022626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.021785 -0.000403 0.009435 Ang= -2.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608549374 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0020 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 -0.001367220 -0.002677085 -0.000657153 2 6 0.001858521 -0.012666998 0.002738226 3 6 -0.000820971 0.011497191 -0.001161810 4 6 -0.000158842 0.001556439 -0.001597428 5 8 -0.000724393 -0.000250017 0.000346262 6 1 0.002071444 0.000312896 0.000543691 7 1 -0.001177495 0.001075142 0.000001032 8 8 0.000479326 0.001103110 0.000277426 9 8 -0.000065494 -0.000461456 0.000120099 10 6 -0.000047714 -0.001912214 -0.003552028 11 6 -0.000709813 0.003476021 -0.004683314 12 6 -0.000409850 -0.002368296 0.003281412 13 6 0.001888129 0.003072998 -0.001394078 14 1 0.000022603 -0.000048917 0.001210533 15 1 -0.001274011 0.000218119 -0.001081200 16 1 0.001123727 0.000012296 -0.000451782 17 1 -0.002493847 -0.000190102 0.000254135 18 6 -0.001238734 -0.000895446 0.004705342 19 1 0.002493859 0.000243551 -0.000079279 20 1 0.000277564 -0.001520606 -0.000837741 21 6 0.000969952 -0.000109361 -0.000050968 22 1 -0.000000193 -0.000225354 0.001660875 23 1 -0.000696546 0.000758091 0.000407749 ------------------------------------------------------------------- Cartesian Forces: Max 0.012666998 RMS 0.002590397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010065287 RMS 0.001139723 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 27 44 47 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 --- -0.08343 0.00075 0.00473 0.01032 0.01550 Eigenvalues --- 0.01788 0.01888 0.02185 0.02347 0.02505 Eigenvalues --- 0.02724 0.03123 0.03547 0.03665 0.04517 Eigenvalues --- 0.04919 0.05126 0.05248 0.06200 0.06596 Eigenvalues --- 0.07041 0.07235 0.07446 0.07904 0.08423 Eigenvalues --- 0.08937 0.09238 0.09819 0.11302 0.11587 Eigenvalues --- 0.12102 0.13221 0.13560 0.14561 0.15473 Eigenvalues --- 0.16019 0.20645 0.21390 0.24742 0.24982 Eigenvalues --- 0.26093 0.27245 0.29029 0.29390 0.30291 Eigenvalues --- 0.35522 0.35537 0.35792 0.35803 0.35809 Eigenvalues --- 0.35850 0.36006 0.36046 0.36503 0.37114 Eigenvalues --- 0.37143 0.42857 0.44830 0.47307 0.58508 Eigenvalues --- 0.66361 1.10370 1.147631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D63 1 0.56076 0.48657 0.25686 -0.18327 -0.15656 D64 D12 D68 D2 D69 1 -0.15621 0.13218 0.13098 -0.12914 0.12860 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00230 -0.00659 0.00126 -0.08343 2 R2 0.06671 0.02957 0.00017 0.00075 3 R3 -0.00032 0.00358 0.00347 0.00473 4 R4 0.01307 -0.18327 -0.00027 0.01032 5 R5 0.00308 -0.00345 -0.00139 0.01550 6 R6 -0.33762 0.56076 0.00163 0.01788 7 R7 0.00343 -0.00479 -0.00020 0.01888 8 R8 0.00277 -0.00248 -0.00075 0.02185 9 R9 -0.32610 0.48657 0.00023 0.02347 10 R10 0.06932 0.01985 0.00034 0.02505 11 R11 -0.00037 0.00366 0.00031 0.02724 12 R12 0.02280 -0.09330 -0.00044 0.03123 13 R13 0.00103 -0.00309 -0.00145 0.03547 14 R14 0.00760 0.00411 -0.00025 0.03665 15 R15 0.02620 -0.11797 -0.00075 0.04517 16 R16 0.00099 -0.00329 0.00032 0.04919 17 R17 0.00778 0.00844 -0.00031 0.05126 18 R18 -0.25608 0.25686 0.00007 0.05248 19 R19 -0.00018 0.00444 -0.00016 0.06200 20 R20 -0.00042 0.00566 -0.00032 0.06596 21 R21 0.00044 0.00308 0.00052 0.07041 22 R22 -0.00076 0.00246 0.00078 0.07235 23 R23 -0.26087 -0.00707 -0.00090 0.07446 24 R24 -0.00048 0.00390 -0.00079 0.07904 25 R25 0.00056 0.00102 0.00012 0.08423 26 A1 -0.07160 -0.01285 -0.00009 0.08937 27 A2 0.00721 0.00682 0.00269 0.09238 28 A3 0.06321 0.00550 0.00163 0.09819 29 A4 0.03353 0.03229 -0.00068 0.11302 30 A5 -0.13901 0.00434 -0.00080 0.11587 31 A6 0.06724 -0.06217 -0.00195 0.12102 32 A7 0.05215 0.01865 0.00188 0.13221 33 A8 0.02452 -0.00605 0.00031 0.13560 34 A9 0.02714 -0.07162 -0.00046 0.14561 35 A10 0.02909 0.03186 -0.00038 0.15473 36 A11 0.05217 0.01797 -0.00111 0.16019 37 A12 0.02740 0.01649 0.00082 0.20645 38 A13 -0.13940 -0.00656 0.00264 0.21390 39 A14 0.06373 -0.04979 0.00052 0.24742 40 A15 0.02436 -0.06503 0.00016 0.24982 41 A16 -0.06894 -0.01213 0.00165 0.26093 42 A17 0.00667 0.00025 0.00337 0.27245 43 A18 0.06167 0.01166 -0.00685 0.29029 44 A19 0.04652 -0.03838 0.00005 0.29390 45 A20 0.01608 -0.03787 -0.00092 0.30291 46 A21 0.04860 -0.02030 0.00010 0.35522 47 A22 0.02535 -0.07092 -0.00029 0.35537 48 A23 0.05338 0.00147 0.00016 0.35792 49 A24 -0.15567 0.02695 0.00016 0.35803 50 A25 0.06490 0.02509 0.00042 0.35809 51 A26 0.00947 -0.05510 -0.00110 0.35850 52 A27 0.03993 -0.00541 0.00027 0.36006 53 A28 0.04273 -0.08044 0.00031 0.36046 54 A29 0.05508 0.00390 0.00176 0.36503 55 A30 -0.15877 0.03243 -0.00118 0.37114 56 A31 0.06893 0.01587 0.00088 0.37143 57 A32 0.05667 0.00706 -0.00659 0.42857 58 A33 -0.00896 0.00796 -0.00373 0.44830 59 A34 -0.04675 -0.01451 0.00026 0.47307 60 A35 0.05551 0.00118 0.00039 0.58508 61 A36 -0.01065 0.01148 -0.00532 0.66361 62 A37 -0.04316 -0.01261 -0.00057 1.10370 63 A38 -0.00540 -0.00098 0.00045 1.14763 64 A39 0.00448 -0.00829 0.000001000.00000 65 A40 0.05198 0.03297 0.000001000.00000 66 A41 0.00063 -0.00332 0.000001000.00000 67 A42 -0.04410 -0.01913 0.000001000.00000 68 A43 -0.00774 -0.00277 0.000001000.00000 69 A44 0.05268 0.03236 0.000001000.00000 70 A45 -0.00160 -0.01944 0.000001000.00000 71 A46 -0.00163 0.00843 0.000001000.00000 72 A47 -0.01120 -0.00757 0.000001000.00000 73 A48 -0.04151 -0.01294 0.000001000.00000 74 A49 0.00153 -0.00323 0.000001000.00000 75 D1 -0.11598 0.01613 0.000001000.00000 76 D2 0.00270 -0.12914 0.000001000.00000 77 D3 -0.05949 -0.00767 0.000001000.00000 78 D4 -0.00688 0.06570 0.000001000.00000 79 D5 0.11180 -0.07957 0.000001000.00000 80 D6 0.04960 0.04190 0.000001000.00000 81 D7 0.20255 -0.01124 0.000001000.00000 82 D8 0.10536 -0.05519 0.000001000.00000 83 D9 -0.00191 -0.01943 0.000001000.00000 84 D10 0.17437 -0.12085 0.000001000.00000 85 D11 0.09248 -0.05593 0.000001000.00000 86 D12 -0.18009 0.13218 0.000001000.00000 87 D13 -0.00382 0.03076 0.000001000.00000 88 D14 -0.08570 0.09568 0.000001000.00000 89 D15 -0.09812 0.04047 0.000001000.00000 90 D16 0.07816 -0.06096 0.000001000.00000 91 D17 -0.00373 0.00396 0.000001000.00000 92 D18 -0.13076 -0.00146 0.000001000.00000 93 D19 -0.05967 -0.01346 0.000001000.00000 94 D20 0.02150 -0.01181 0.000001000.00000 95 D21 -0.06824 0.01048 0.000001000.00000 96 D22 0.00285 -0.00152 0.000001000.00000 97 D23 0.08401 0.00013 0.000001000.00000 98 D24 0.00430 0.00114 0.000001000.00000 99 D25 0.07539 -0.01086 0.000001000.00000 100 D26 0.15655 -0.00922 0.000001000.00000 101 D27 0.12159 0.01637 0.000001000.00000 102 D28 0.00794 -0.02354 0.000001000.00000 103 D29 0.01457 0.11549 0.000001000.00000 104 D30 -0.09908 0.07558 0.000001000.00000 105 D31 0.06022 0.00995 0.000001000.00000 106 D32 -0.05342 -0.02996 0.000001000.00000 107 D33 0.08753 -0.02175 0.000001000.00000 108 D34 0.01798 -0.01016 0.000001000.00000 109 D35 -0.06390 -0.01698 0.000001000.00000 110 D36 0.15028 -0.00255 0.000001000.00000 111 D37 0.08074 0.00904 0.000001000.00000 112 D38 -0.00114 0.00223 0.000001000.00000 113 D39 0.01557 -0.01931 0.000001000.00000 114 D40 -0.05398 -0.00772 0.000001000.00000 115 D41 -0.13586 -0.01453 0.000001000.00000 116 D42 -0.20504 -0.00137 0.000001000.00000 117 D43 -0.10332 0.03432 0.000001000.00000 118 D44 -0.06863 0.01285 0.000001000.00000 119 D45 -0.06853 0.01475 0.000001000.00000 120 D46 0.01197 -0.03385 0.000001000.00000 121 D47 0.01207 -0.03195 0.000001000.00000 122 D48 -0.07050 0.11261 0.000001000.00000 123 D49 -0.07040 0.11451 0.000001000.00000 124 D50 0.03253 -0.02289 0.000001000.00000 125 D51 0.03313 -0.03212 0.000001000.00000 126 D52 0.05462 -0.02282 0.000001000.00000 127 D53 0.02952 -0.10385 0.000001000.00000 128 D54 0.03012 -0.11308 0.000001000.00000 129 D55 0.05161 -0.10378 0.000001000.00000 130 D56 -0.05064 0.03214 0.000001000.00000 131 D57 -0.05004 0.02291 0.000001000.00000 132 D58 -0.02854 0.03221 0.000001000.00000 133 D59 0.05613 -0.03319 0.000001000.00000 134 D60 0.05414 -0.03283 0.000001000.00000 135 D61 -0.01346 0.00501 0.000001000.00000 136 D62 -0.01545 0.00537 0.000001000.00000 137 D63 0.07597 -0.15656 0.000001000.00000 138 D64 0.07398 -0.15621 0.000001000.00000 139 D65 -0.05660 0.02021 0.000001000.00000 140 D66 -0.03977 0.01782 0.000001000.00000 141 D67 -0.03975 0.00730 0.000001000.00000 142 D68 -0.07237 0.13098 0.000001000.00000 143 D69 -0.05554 0.12860 0.000001000.00000 144 D70 -0.05552 0.11807 0.000001000.00000 145 D71 0.01772 -0.02584 0.000001000.00000 146 D72 0.03455 -0.02822 0.000001000.00000 147 D73 0.03457 -0.03875 0.000001000.00000 148 D74 0.00716 0.02261 0.000001000.00000 149 D75 0.01226 0.02470 0.000001000.00000 150 D76 0.00392 0.01912 0.000001000.00000 151 D77 0.00902 0.02121 0.000001000.00000 152 D78 0.00867 -0.01396 0.000001000.00000 153 D79 -0.01452 -0.00489 0.000001000.00000 154 D80 0.01438 0.01109 0.000001000.00000 155 D81 0.01012 -0.02358 0.000001000.00000 156 D82 -0.01308 -0.01450 0.000001000.00000 157 D83 0.01583 0.00147 0.000001000.00000 158 D84 0.03877 -0.00715 0.000001000.00000 159 D85 0.01557 0.00193 0.000001000.00000 160 D86 0.04448 0.01790 0.000001000.00000 RFO step: Lambda0=1.910152825D-05 Lambda=-2.64839700D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04835317 RMS(Int)= 0.00088943 Iteration 2 RMS(Cart)= 0.00118731 RMS(Int)= 0.00032420 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00032420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79521 -0.00100 0.00000 0.00111 0.00114 2.79636 R2 2.63963 -0.00142 0.00000 -0.00363 -0.00359 2.63604 R3 2.25095 0.00123 0.00000 0.00098 0.00098 2.25193 R4 2.61392 -0.01007 0.00000 -0.02361 -0.02367 2.59025 R5 2.01199 -0.00102 0.00000 -0.00012 -0.00012 2.01188 R6 4.24404 0.00106 0.00000 -0.01946 -0.01947 4.22457 R7 2.80710 -0.00101 0.00000 -0.00682 -0.00686 2.80023 R8 2.01519 -0.00034 0.00000 -0.00180 -0.00180 2.01339 R9 4.19146 -0.00020 0.00000 0.01410 0.01408 4.20554 R10 2.63107 -0.00168 0.00000 0.00201 0.00201 2.63308 R11 2.25147 0.00042 0.00000 0.00058 0.00058 2.25205 R12 2.59000 0.00006 0.00000 0.00046 0.00053 2.59053 R13 2.02960 -0.00008 0.00000 -0.00018 -0.00018 2.02942 R14 2.87888 -0.00349 0.00000 -0.01054 -0.01047 2.86841 R15 2.58440 0.00261 0.00000 0.00756 0.00745 2.59185 R16 2.03010 0.00001 0.00000 -0.00026 -0.00026 2.02984 R17 2.87302 -0.00173 0.00000 -0.00421 -0.00423 2.86879 R18 2.64084 -0.00124 0.00000 -0.00211 -0.00215 2.63870 R19 2.02573 0.00017 0.00000 0.00042 0.00042 2.02616 R20 2.02827 -0.00097 0.00000 -0.00217 -0.00217 2.02610 R21 2.04397 -0.00007 0.00000 0.00001 0.00001 2.04398 R22 2.05194 -0.00022 0.00000 -0.00114 -0.00114 2.05080 R23 2.94292 0.00074 0.00000 0.00392 0.00399 2.94692 R24 2.04899 0.00038 0.00000 0.00119 0.00119 2.05018 R25 2.04270 -0.00024 0.00000 0.00084 0.00084 2.04354 A1 1.85207 0.00003 0.00000 -0.00012 -0.00017 1.85190 A2 2.29473 0.00011 0.00000 -0.00176 -0.00173 2.29300 A3 2.13632 -0.00014 0.00000 0.00192 0.00193 2.13825 A4 1.88949 0.00109 0.00000 -0.00010 -0.00020 1.88929 A5 2.11599 -0.00053 0.00000 -0.01145 -0.01145 2.10453 A6 1.62431 -0.00075 0.00000 0.02000 0.02071 1.64502 A7 2.20928 -0.00061 0.00000 0.00536 0.00540 2.21468 A8 1.86393 0.00093 0.00000 0.01065 0.00930 1.87323 A9 1.57450 -0.00015 0.00000 -0.01351 -0.01304 1.56146 A10 1.87953 0.00071 0.00000 0.00652 0.00663 1.88615 A11 2.22105 -0.00068 0.00000 -0.00385 -0.00396 2.21709 A12 1.87931 0.00154 0.00000 0.00487 0.00366 1.88297 A13 2.09379 -0.00005 0.00000 0.00551 0.00540 2.09919 A14 1.68711 -0.00152 0.00000 -0.03494 -0.03446 1.65264 A15 1.54993 -0.00014 0.00000 0.00819 0.00888 1.55881 A16 1.85607 0.00031 0.00000 -0.00277 -0.00293 1.85314 A17 2.28855 -0.00035 0.00000 0.00199 0.00207 2.29062 A18 2.13855 0.00003 0.00000 0.00076 0.00083 2.13938 A19 1.93690 -0.00223 0.00000 -0.00498 -0.00493 1.93198 A20 1.69132 -0.00081 0.00000 0.01256 0.01215 1.70347 A21 1.70157 0.00077 0.00000 0.01157 0.01217 1.71375 A22 1.68745 0.00046 0.00000 -0.02673 -0.02698 1.66046 A23 2.08866 0.00025 0.00000 -0.00466 -0.00488 2.08378 A24 2.08752 -0.00036 0.00000 0.00022 0.00035 2.08787 A25 2.02976 -0.00005 0.00000 0.00533 0.00547 2.03523 A26 1.73005 -0.00161 0.00000 -0.01682 -0.01670 1.71335 A27 1.71600 0.00095 0.00000 0.00466 0.00530 1.72130 A28 1.58777 0.00098 0.00000 0.03435 0.03367 1.62144 A29 2.06545 0.00062 0.00000 0.01117 0.01101 2.07646 A30 2.11847 -0.00068 0.00000 -0.01514 -0.01503 2.10344 A31 2.04001 -0.00006 0.00000 -0.00425 -0.00443 2.03558 A32 2.08164 -0.00057 0.00000 -0.00389 -0.00416 2.07749 A33 2.09155 0.00023 0.00000 0.00073 0.00083 2.09238 A34 2.08446 0.00021 0.00000 0.00057 0.00062 2.08508 A35 2.06246 0.00048 0.00000 0.00947 0.00930 2.07176 A36 2.10077 -0.00052 0.00000 -0.00398 -0.00408 2.09669 A37 2.08513 0.00013 0.00000 0.00144 0.00131 2.08644 A38 1.94852 -0.00092 0.00000 -0.01342 -0.01325 1.93527 A39 1.84783 -0.00065 0.00000 0.00872 0.00871 1.85654 A40 1.96817 0.00067 0.00000 -0.00124 -0.00186 1.96632 A41 1.86247 0.00031 0.00000 0.00174 0.00174 1.86422 A42 1.94846 -0.00062 0.00000 -0.00839 -0.00865 1.93981 A43 1.88095 0.00130 0.00000 0.01508 0.01549 1.89644 A44 1.94910 -0.00025 0.00000 0.01033 0.00985 1.95895 A45 1.88452 -0.00024 0.00000 -0.01301 -0.01278 1.87174 A46 1.93171 -0.00019 0.00000 -0.00205 -0.00202 1.92969 A47 1.90182 0.00060 0.00000 -0.00320 -0.00278 1.89904 A48 1.93664 -0.00001 0.00000 0.00289 0.00279 1.93943 A49 1.85670 0.00012 0.00000 0.00417 0.00407 1.86077 D1 -0.09822 -0.00028 0.00000 0.00576 0.00591 -0.09232 D2 -2.87473 -0.00006 0.00000 0.01991 0.01975 -2.85498 D3 1.80082 0.00062 0.00000 0.02444 0.02351 1.82433 D4 3.05593 -0.00027 0.00000 0.00173 0.00206 3.05799 D5 0.27942 -0.00005 0.00000 0.01588 0.01591 0.29533 D6 -1.32821 0.00063 0.00000 0.02041 0.01966 -1.30854 D7 0.14171 0.00037 0.00000 0.00666 0.00637 0.14808 D8 -3.01103 0.00036 0.00000 0.01021 0.00976 -3.00126 D9 0.02181 -0.00017 0.00000 -0.01567 -0.01568 0.00612 D10 -2.67166 -0.00019 0.00000 -0.03707 -0.03719 -2.70885 D11 1.82415 -0.00098 0.00000 -0.05036 -0.05030 1.77385 D12 2.77343 -0.00036 0.00000 -0.03538 -0.03528 2.73816 D13 0.07997 -0.00038 0.00000 -0.05677 -0.05678 0.02318 D14 -1.70741 -0.00116 0.00000 -0.07007 -0.06990 -1.77731 D15 -1.70808 -0.00008 0.00000 -0.04196 -0.04233 -1.75040 D16 1.88164 -0.00010 0.00000 -0.06336 -0.06383 1.81781 D17 0.09427 -0.00089 0.00000 -0.07665 -0.07695 0.01732 D18 -1.02987 -0.00018 0.00000 0.06259 0.06242 -0.96744 D19 1.07543 0.00030 0.00000 0.07109 0.07093 1.14636 D20 3.12371 0.00050 0.00000 0.07318 0.07327 -3.08620 D21 0.89202 0.00087 0.00000 0.07109 0.07117 0.96320 D22 2.99732 0.00135 0.00000 0.07960 0.07968 3.07700 D23 -1.23758 0.00156 0.00000 0.08169 0.08202 -1.15556 D24 3.13622 0.00039 0.00000 0.07420 0.07413 -3.07283 D25 -1.04166 0.00087 0.00000 0.08270 0.08264 -0.95902 D26 1.00662 0.00107 0.00000 0.08479 0.08498 1.09160 D27 0.06275 0.00056 0.00000 0.01979 0.01964 0.08239 D28 -3.08497 0.00031 0.00000 0.01551 0.01521 -3.06976 D29 2.79494 0.00036 0.00000 0.03645 0.03654 2.83147 D30 -0.35279 0.00011 0.00000 0.03217 0.03211 -0.32068 D31 -1.87432 -0.00069 0.00000 0.02642 0.02737 -1.84695 D32 1.26113 -0.00094 0.00000 0.02214 0.02295 1.28408 D33 -1.07862 0.00049 0.00000 0.07784 0.07775 -1.00088 D34 3.08824 0.00025 0.00000 0.07724 0.07708 -3.11787 D35 1.03346 0.00005 0.00000 0.07504 0.07482 1.10829 D36 0.85863 0.00105 0.00000 0.07259 0.07257 0.93121 D37 -1.25769 0.00081 0.00000 0.07198 0.07191 -1.18579 D38 2.97072 0.00061 0.00000 0.06979 0.06965 3.04037 D39 2.95366 0.00092 0.00000 0.07763 0.07760 3.03126 D40 0.83733 0.00068 0.00000 0.07703 0.07693 0.91427 D41 -1.21744 0.00048 0.00000 0.07483 0.07468 -1.14277 D42 -0.12891 -0.00053 0.00000 -0.01600 -0.01562 -0.14453 D43 3.01817 -0.00030 0.00000 -0.01218 -0.01168 3.00649 D44 1.16988 -0.00073 0.00000 -0.02543 -0.02601 1.14387 D45 -1.68985 -0.00111 0.00000 -0.05310 -0.05345 -1.74330 D46 2.96268 -0.00025 0.00000 -0.00529 -0.00551 2.95717 D47 0.10295 -0.00064 0.00000 -0.03296 -0.03295 0.07000 D48 -0.60601 -0.00069 0.00000 -0.00168 -0.00172 -0.60773 D49 2.81745 -0.00108 0.00000 -0.02935 -0.02916 2.78829 D50 1.08320 0.00040 0.00000 -0.05751 -0.05702 1.02618 D51 3.10343 -0.00008 0.00000 -0.05721 -0.05671 3.04672 D52 -1.12706 0.00145 0.00000 -0.03419 -0.03339 -1.16045 D53 2.86129 -0.00036 0.00000 -0.05887 -0.05895 2.80234 D54 -1.40166 -0.00084 0.00000 -0.05858 -0.05865 -1.46031 D55 0.65103 0.00069 0.00000 -0.03555 -0.03533 0.61570 D56 -0.69341 -0.00070 0.00000 -0.05771 -0.05770 -0.75111 D57 1.32682 -0.00118 0.00000 -0.05742 -0.05739 1.26943 D58 -2.90367 0.00035 0.00000 -0.03439 -0.03407 -2.93774 D59 -1.10100 0.00046 0.00000 -0.01904 -0.01835 -1.11935 D60 1.79847 -0.00010 0.00000 -0.03103 -0.03052 1.76795 D61 -2.92772 0.00011 0.00000 -0.01787 -0.01779 -2.94552 D62 -0.02825 -0.00044 0.00000 -0.02986 -0.02997 -0.05822 D63 0.58817 0.00046 0.00000 0.00779 0.00775 0.59592 D64 -2.79555 -0.00010 0.00000 -0.00420 -0.00443 -2.79998 D65 1.29368 -0.00196 0.00000 -0.04325 -0.04401 1.24968 D66 -2.89899 -0.00153 0.00000 -0.04935 -0.04981 -2.94880 D67 -0.87330 -0.00163 0.00000 -0.05299 -0.05334 -0.92664 D68 -0.47452 -0.00059 0.00000 -0.04278 -0.04285 -0.51738 D69 1.61599 -0.00016 0.00000 -0.04888 -0.04865 1.56733 D70 -2.64150 -0.00026 0.00000 -0.05252 -0.05219 -2.69370 D71 3.03618 -0.00039 0.00000 -0.02066 -0.02112 3.01506 D72 -1.15649 0.00004 0.00000 -0.02677 -0.02692 -1.18341 D73 0.86920 -0.00006 0.00000 -0.03041 -0.03046 0.83874 D74 -0.02523 0.00008 0.00000 0.01151 0.01148 -0.01376 D75 2.83709 0.00035 0.00000 0.03800 0.03785 2.87494 D76 -2.92570 0.00063 0.00000 0.02342 0.02357 -2.90213 D77 -0.06338 0.00090 0.00000 0.04992 0.04995 -0.01343 D78 -0.11613 0.00003 0.00000 0.05118 0.05135 -0.06478 D79 -2.19643 0.00010 0.00000 0.06302 0.06297 -2.13346 D80 2.04808 -0.00040 0.00000 0.05820 0.05808 2.10615 D81 -2.32643 0.00125 0.00000 0.07719 0.07748 -2.24895 D82 1.87646 0.00131 0.00000 0.08902 0.08910 1.96556 D83 -0.16222 0.00081 0.00000 0.08420 0.08421 -0.07802 D84 1.91695 0.00043 0.00000 0.07062 0.07088 1.98783 D85 -0.16335 0.00050 0.00000 0.08246 0.08249 -0.08085 D86 -2.20203 -0.00001 0.00000 0.07764 0.07760 -2.12443 Item Value Threshold Converged? Maximum Force 0.010065 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.177413 0.001800 NO RMS Displacement 0.048338 0.001200 NO Predicted change in Energy=-1.638840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336732 1.170865 0.055253 2 6 0 0.273093 0.701161 -0.860040 3 6 0 0.273526 -0.669512 -0.851067 4 6 0 1.334370 -1.122695 0.078999 5 8 0 1.850863 0.028837 0.669484 6 1 0 -0.096763 1.335118 -1.631247 7 1 0 -0.077675 -1.316319 -1.621433 8 8 0 1.740272 2.265512 0.298118 9 8 0 1.730686 -2.214221 0.346828 10 6 0 -1.405102 -1.345092 0.444523 11 6 0 -1.395994 1.375173 0.465675 12 6 0 -1.027049 0.700851 1.601594 13 6 0 -1.023160 -0.695431 1.589637 14 1 0 -1.246094 -2.403909 0.361233 15 1 0 -1.226992 2.434551 0.411433 16 1 0 -0.529240 1.222891 2.394856 17 1 0 -0.512266 -1.229360 2.366458 18 6 0 -2.496861 -0.750918 -0.426700 19 1 0 -2.458088 -1.161107 -1.426781 20 1 0 -3.440162 -1.067931 0.006227 21 6 0 -2.460304 0.807813 -0.456263 22 1 0 -3.417532 1.186668 -0.113906 23 1 0 -2.324890 1.175369 -1.464222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479768 0.000000 3 C 2.310587 1.370703 0.000000 4 C 2.293684 2.309666 1.481819 0.000000 5 O 1.394933 2.298004 2.299514 1.393365 0.000000 6 H 2.219498 1.064638 2.182736 3.318724 3.285267 7 H 3.316309 2.184716 1.065441 2.218745 3.282835 8 O 1.191671 2.437445 3.476541 3.419462 2.269990 9 O 3.420383 3.475710 2.438113 1.191733 2.269331 10 C 3.741554 2.950487 2.225478 2.772683 3.541129 11 C 2.770917 2.235546 2.949889 3.720719 3.520829 12 C 2.863485 2.783884 3.095955 3.349614 3.098839 13 C 3.377349 3.103492 2.763893 2.832407 3.103426 14 H 4.420817 3.666182 2.605196 2.894815 3.950242 15 H 2.880356 2.621362 3.671603 4.396031 3.915002 16 H 2.993043 3.392682 3.842089 3.786556 3.172942 17 H 3.810715 3.841093 3.359073 2.941752 3.169725 18 C 4.315318 3.157367 2.803883 3.882303 4.551082 19 H 4.694164 3.353891 2.834576 4.080635 4.937343 20 H 5.275731 4.203376 3.832123 4.775400 5.444057 21 C 3.848498 2.765116 3.132441 4.291027 4.523303 22 H 4.757300 3.796465 4.196751 5.286865 5.450712 23 H 3.964380 2.709137 3.245198 4.588335 4.827438 6 7 8 9 10 6 H 0.000000 7 H 2.651524 0.000000 8 O 2.821840 4.451867 0.000000 9 O 4.455352 2.819654 4.480008 0.000000 10 C 3.633745 2.455822 4.790749 3.255472 0.000000 11 C 2.467122 3.652138 3.264498 4.761723 2.720363 12 C 3.423301 3.918952 3.435881 4.204424 2.380676 13 C 3.918602 3.404470 4.251089 3.381563 1.370849 14 H 4.389904 2.545391 5.543090 2.982852 1.073924 15 H 2.580448 4.418427 2.974235 5.510274 3.783982 16 H 4.050820 4.773057 3.260990 4.595153 3.341477 17 H 4.767687 4.012443 4.643930 3.174853 2.122353 18 C 3.400434 2.756724 5.251429 4.540017 1.517897 19 H 3.442209 2.393396 5.687110 4.669108 2.155089 20 H 4.431059 3.743967 6.167167 5.307322 2.100094 21 C 2.691647 3.398011 4.509857 5.228962 2.561224 22 H 3.654021 4.437592 5.285510 6.187284 3.282001 23 H 2.240083 3.359048 4.562872 5.587211 3.292726 11 12 13 14 15 11 C 0.000000 12 C 1.371548 0.000000 13 C 2.385309 1.396338 0.000000 14 H 3.783495 3.350523 2.116027 0.000000 15 H 1.074144 2.112387 3.350597 4.838758 0.000000 16 H 2.120423 1.072196 2.138292 4.219381 2.426716 17 H 3.343284 2.139096 1.072168 2.437005 4.213930 18 C 2.555094 2.895161 2.498098 2.217574 3.530191 19 H 3.337986 3.832208 3.372633 2.492084 4.221775 20 H 3.218458 3.390709 2.913391 2.593222 4.162895 21 C 1.518098 2.510067 2.917333 3.529556 2.218159 22 H 2.111413 2.982176 3.489610 4.222931 2.575201 23 H 2.151110 3.362854 3.810571 4.160206 2.511772 16 17 18 19 20 16 H 0.000000 17 H 2.452475 0.000000 18 C 3.965935 3.459661 0.000000 19 H 4.899879 4.263748 1.081629 0.000000 20 H 4.407594 3.764217 1.085237 1.739731 0.000000 21 C 3.468455 3.989070 1.559441 2.195121 2.166203 22 H 3.825890 4.519953 2.167883 2.855910 2.257911 23 H 4.256654 4.872621 2.194677 2.340569 2.904900 21 22 23 21 C 0.000000 22 H 1.084908 0.000000 23 H 1.081395 1.737051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.467018 1.141842 -0.216118 2 6 0 0.351460 0.694367 -1.079257 3 6 0 0.340536 -0.676247 -1.090420 4 6 0 1.446127 -1.151727 -0.225911 5 8 0 2.003700 -0.013328 0.352559 6 1 0 -0.054034 1.342781 -1.819925 7 1 0 -0.057350 -1.308570 -1.850037 8 8 0 1.892532 2.229500 0.020562 9 8 0 1.846892 -2.250245 0.004029 10 6 0 -1.271412 -1.358155 0.284128 11 6 0 -1.237674 1.361325 0.344640 12 6 0 -0.813732 0.667048 1.448903 13 6 0 -0.822558 -0.728881 1.416281 14 1 0 -1.126289 -2.416805 0.176833 15 1 0 -1.062704 2.420046 0.296864 16 1 0 -0.269299 1.173129 2.221612 17 1 0 -0.275070 -1.278471 2.156382 18 6 0 -2.403475 -0.742352 -0.517889 19 1 0 -2.422339 -1.137675 -1.524509 20 1 0 -3.324711 -1.058471 -0.039209 21 6 0 -2.355104 0.816314 -0.526529 22 1 0 -3.289128 1.197440 -0.127320 23 1 0 -2.271179 1.197985 -1.534844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371477 0.8943136 0.6720014 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5881110576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.015824 0.000118 -0.005086 Ang= 1.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610183891 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0019 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 -0.000086611 -0.000173565 -0.000061626 2 6 0.000155839 -0.000434964 0.000693417 3 6 -0.000311508 0.000031937 -0.000446192 4 6 0.000052063 -0.000128771 -0.000258396 5 8 -0.000108460 -0.000046492 0.000016624 6 1 0.000378508 0.000190952 -0.000066239 7 1 -0.000561204 0.000234440 -0.000040773 8 8 0.000002156 0.000073721 0.000226635 9 8 0.000095044 -0.000002440 0.000050980 10 6 0.000024559 0.000092170 -0.000127403 11 6 0.000078642 -0.000229665 0.000037675 12 6 -0.000009728 0.000198989 -0.000288811 13 6 0.000333536 0.000686706 -0.000122149 14 1 0.000151991 0.000001944 0.000339906 15 1 -0.000078670 -0.000046973 -0.000333996 16 1 0.000074740 -0.000018913 0.000001258 17 1 -0.000293067 -0.000001879 0.000177337 18 6 -0.000165925 -0.000431640 0.000199999 19 1 0.000610005 0.000097008 -0.000165752 20 1 -0.000062647 -0.000112727 -0.000460617 21 6 -0.000094088 0.000038583 0.000208178 22 1 0.000096117 -0.000093732 0.000468636 23 1 -0.000281293 0.000075311 -0.000048693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693417 RMS 0.000247181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392280 RMS 0.000127409 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 23 27 33 36 43 44 45 46 47 48 49 50 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 --- -0.08304 0.00113 0.00495 0.01079 0.01513 Eigenvalues --- 0.01806 0.01870 0.02180 0.02361 0.02539 Eigenvalues --- 0.02705 0.03148 0.03555 0.03652 0.04513 Eigenvalues --- 0.04908 0.05122 0.05220 0.06204 0.06594 Eigenvalues --- 0.06986 0.07221 0.07440 0.07903 0.08462 Eigenvalues --- 0.08928 0.09336 0.09776 0.11315 0.11570 Eigenvalues --- 0.12041 0.13199 0.13498 0.14550 0.15501 Eigenvalues --- 0.16029 0.20673 0.21419 0.24730 0.24981 Eigenvalues --- 0.26136 0.27273 0.29027 0.29383 0.30281 Eigenvalues --- 0.35522 0.35540 0.35792 0.35804 0.35812 Eigenvalues --- 0.35850 0.36007 0.36047 0.36510 0.37116 Eigenvalues --- 0.37143 0.42964 0.45077 0.47573 0.58471 Eigenvalues --- 0.66380 1.10371 1.147631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.56430 0.48281 0.25660 -0.18256 -0.15758 D63 D2 D68 D12 D69 1 -0.15477 -0.13258 0.13176 0.13176 0.13036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00340 -0.00768 -0.00018 -0.08304 2 R2 0.06716 0.03102 0.00034 0.00113 3 R3 -0.00045 0.00349 0.00124 0.00495 4 R4 0.01779 -0.18256 -0.00003 0.01079 5 R5 0.00330 -0.00341 -0.00021 0.01513 6 R6 -0.34281 0.56430 0.00015 0.01806 7 R7 0.00351 -0.00417 -0.00003 0.01870 8 R8 0.00315 -0.00240 -0.00006 0.02180 9 R9 -0.33329 0.48281 0.00007 0.02361 10 R10 0.06793 0.02056 -0.00012 0.02539 11 R11 -0.00046 0.00368 0.00005 0.02705 12 R12 0.02546 -0.09466 0.00000 0.03148 13 R13 0.00113 -0.00307 0.00005 0.03555 14 R14 0.00868 0.00585 0.00014 0.03652 15 R15 0.02604 -0.11617 -0.00001 0.04513 16 R16 0.00108 -0.00321 0.00003 0.04908 17 R17 0.00915 0.00783 -0.00004 0.05122 18 R18 -0.25484 0.25660 0.00011 0.05220 19 R19 -0.00024 0.00440 -0.00009 0.06204 20 R20 -0.00023 0.00573 0.00017 0.06594 21 R21 0.00047 0.00314 -0.00003 0.06986 22 R22 -0.00070 0.00240 0.00002 0.07221 23 R23 -0.25865 -0.00747 -0.00001 0.07440 24 R24 -0.00064 0.00378 -0.00001 0.07903 25 R25 0.00051 0.00105 0.00002 0.08462 26 A1 -0.06999 -0.01411 0.00002 0.08928 27 A2 0.00694 0.00766 -0.00015 0.09336 28 A3 0.06223 0.00615 0.00014 0.09776 29 A4 0.03042 0.03365 -0.00004 0.11315 30 A5 -0.13691 0.00537 -0.00013 0.11570 31 A6 0.06883 -0.06725 -0.00014 0.12041 32 A7 0.05008 0.01952 -0.00008 0.13199 33 A8 0.02238 -0.00624 0.00024 0.13498 34 A9 0.03007 -0.06965 0.00005 0.14550 35 A10 0.02977 0.03062 -0.00008 0.15501 36 A11 0.05020 0.01892 0.00014 0.16029 37 A12 0.02844 0.01572 0.00008 0.20673 38 A13 -0.13793 -0.00867 0.00021 0.21419 39 A14 0.06617 -0.04726 0.00020 0.24730 40 A15 0.02497 -0.06546 0.00004 0.24981 41 A16 -0.06955 -0.01233 0.00001 0.26136 42 A17 0.00681 -0.00001 -0.00003 0.27273 43 A18 0.06174 0.01198 -0.00022 0.29027 44 A19 0.04596 -0.03873 -0.00001 0.29383 45 A20 0.01410 -0.03791 0.00000 0.30281 46 A21 0.04884 -0.01857 -0.00002 0.35522 47 A22 0.02966 -0.06712 0.00014 0.35540 48 A23 0.05190 0.00205 0.00001 0.35792 49 A24 -0.15555 0.02584 -0.00003 0.35804 50 A25 0.06476 0.02320 -0.00014 0.35812 51 A26 0.01440 -0.05373 -0.00001 0.35850 52 A27 0.04003 -0.00249 -0.00001 0.36007 53 A28 0.03940 -0.08428 -0.00003 0.36047 54 A29 0.05286 0.00353 -0.00003 0.36510 55 A30 -0.15708 0.03460 0.00001 0.37116 56 A31 0.06644 0.01710 0.00005 0.37143 57 A32 0.05461 0.00804 -0.00027 0.42964 58 A33 -0.00858 0.00702 0.00032 0.45077 59 A34 -0.04446 -0.01519 -0.00037 0.47573 60 A35 0.05436 0.00002 0.00002 0.58471 61 A36 -0.00960 0.01235 -0.00025 0.66380 62 A37 -0.04346 -0.01189 -0.00005 1.10371 63 A38 -0.00375 -0.00045 0.00008 1.14763 64 A39 0.00330 -0.00969 0.000001000.00000 65 A40 0.05033 0.03345 0.000001000.00000 66 A41 0.00084 -0.00321 0.000001000.00000 67 A42 -0.04197 -0.01939 0.000001000.00000 68 A43 -0.00934 -0.00222 0.000001000.00000 69 A44 0.05138 0.03210 0.000001000.00000 70 A45 -0.00004 -0.01881 0.000001000.00000 71 A46 -0.00186 0.00729 0.000001000.00000 72 A47 -0.00992 -0.00660 0.000001000.00000 73 A48 -0.04210 -0.01283 0.000001000.00000 74 A49 0.00135 -0.00355 0.000001000.00000 75 D1 -0.11541 0.01341 0.000001000.00000 76 D2 0.00359 -0.13258 0.000001000.00000 77 D3 -0.05945 -0.01199 0.000001000.00000 78 D4 -0.00582 0.05500 0.000001000.00000 79 D5 0.11318 -0.09100 0.000001000.00000 80 D6 0.05014 0.02960 0.000001000.00000 81 D7 0.19868 -0.00364 0.000001000.00000 82 D8 0.10090 -0.04063 0.000001000.00000 83 D9 -0.00057 -0.02243 0.000001000.00000 84 D10 0.18020 -0.12271 0.000001000.00000 85 D11 0.09678 -0.05720 0.000001000.00000 86 D12 -0.18175 0.13176 0.000001000.00000 87 D13 -0.00099 0.03148 0.000001000.00000 88 D14 -0.08440 0.09698 0.000001000.00000 89 D15 -0.09797 0.04254 0.000001000.00000 90 D16 0.08280 -0.05774 0.000001000.00000 91 D17 -0.00062 0.00776 0.000001000.00000 92 D18 -0.13645 -0.00029 0.000001000.00000 93 D19 -0.06708 -0.01142 0.000001000.00000 94 D20 0.01395 -0.01094 0.000001000.00000 95 D21 -0.07474 0.01004 0.000001000.00000 96 D22 -0.00538 -0.00109 0.000001000.00000 97 D23 0.07565 -0.00060 0.000001000.00000 98 D24 -0.00380 0.00218 0.000001000.00000 99 D25 0.06557 -0.00895 0.000001000.00000 100 D26 0.14660 -0.00846 0.000001000.00000 101 D27 0.11704 0.02390 0.000001000.00000 102 D28 0.00626 -0.01600 0.000001000.00000 103 D29 0.00141 0.12324 0.000001000.00000 104 D30 -0.10937 0.08334 0.000001000.00000 105 D31 0.05521 0.01853 0.000001000.00000 106 D32 -0.05557 -0.02137 0.000001000.00000 107 D33 0.07943 -0.02128 0.000001000.00000 108 D34 0.01007 -0.00943 0.000001000.00000 109 D35 -0.07129 -0.01581 0.000001000.00000 110 D36 0.14217 -0.00295 0.000001000.00000 111 D37 0.07280 0.00890 0.000001000.00000 112 D38 -0.00855 0.00252 0.000001000.00000 113 D39 0.00815 -0.01903 0.000001000.00000 114 D40 -0.06122 -0.00718 0.000001000.00000 115 D41 -0.14258 -0.01356 0.000001000.00000 116 D42 -0.19936 -0.00999 0.000001000.00000 117 D43 -0.10019 0.02569 0.000001000.00000 118 D44 -0.06788 0.01699 0.000001000.00000 119 D45 -0.06738 0.01664 0.000001000.00000 120 D46 0.01280 -0.02761 0.000001000.00000 121 D47 0.01330 -0.02796 0.000001000.00000 122 D48 -0.07396 0.11252 0.000001000.00000 123 D49 -0.07346 0.11217 0.000001000.00000 124 D50 0.03650 -0.02235 0.000001000.00000 125 D51 0.03744 -0.03186 0.000001000.00000 126 D52 0.05665 -0.02182 0.000001000.00000 127 D53 0.03806 -0.10149 0.000001000.00000 128 D54 0.03900 -0.11101 0.000001000.00000 129 D55 0.05821 -0.10096 0.000001000.00000 130 D56 -0.04746 0.02980 0.000001000.00000 131 D57 -0.04652 0.02029 0.000001000.00000 132 D58 -0.02731 0.03033 0.000001000.00000 133 D59 0.05785 -0.02988 0.000001000.00000 134 D60 0.05834 -0.03269 0.000001000.00000 135 D61 -0.01365 0.00478 0.000001000.00000 136 D62 -0.01316 0.00197 0.000001000.00000 137 D63 0.07711 -0.15477 0.000001000.00000 138 D64 0.07760 -0.15758 0.000001000.00000 139 D65 -0.05570 0.02308 0.000001000.00000 140 D66 -0.03777 0.02168 0.000001000.00000 141 D67 -0.03716 0.01063 0.000001000.00000 142 D68 -0.07015 0.13176 0.000001000.00000 143 D69 -0.05221 0.13036 0.000001000.00000 144 D70 -0.05161 0.11931 0.000001000.00000 145 D71 0.02001 -0.02107 0.000001000.00000 146 D72 0.03795 -0.02247 0.000001000.00000 147 D73 0.03856 -0.03352 0.000001000.00000 148 D74 0.00379 0.02279 0.000001000.00000 149 D75 0.00822 0.02673 0.000001000.00000 150 D76 -0.00192 0.02232 0.000001000.00000 151 D77 0.00250 0.02626 0.000001000.00000 152 D78 0.00484 -0.01525 0.000001000.00000 153 D79 -0.01998 -0.00720 0.000001000.00000 154 D80 0.00884 0.00858 0.000001000.00000 155 D81 0.00408 -0.02512 0.000001000.00000 156 D82 -0.02074 -0.01707 0.000001000.00000 157 D83 0.00807 -0.00129 0.000001000.00000 158 D84 0.03305 -0.00864 0.000001000.00000 159 D85 0.00822 -0.00058 0.000001000.00000 160 D86 0.03704 0.01520 0.000001000.00000 RFO step: Lambda0=4.084609962D-07 Lambda=-3.74507889D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02482970 RMS(Int)= 0.00042032 Iteration 2 RMS(Cart)= 0.00049970 RMS(Int)= 0.00012312 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79636 0.00000 0.00000 0.00210 0.00207 2.79843 R2 2.63604 -0.00007 0.00000 -0.00103 -0.00097 2.63507 R3 2.25193 0.00011 0.00000 0.00004 0.00004 2.25197 R4 2.59025 -0.00021 0.00000 0.00041 0.00037 2.59062 R5 2.01188 0.00003 0.00000 0.00131 0.00131 2.01319 R6 4.22457 -0.00005 0.00000 -0.00258 -0.00253 4.22204 R7 2.80023 0.00001 0.00000 -0.00157 -0.00159 2.79864 R8 2.01339 0.00007 0.00000 -0.00032 -0.00032 2.01307 R9 4.20554 -0.00034 0.00000 0.00735 0.00732 4.21287 R10 2.63308 -0.00010 0.00000 0.00062 0.00069 2.63376 R11 2.25205 0.00005 0.00000 0.00001 0.00001 2.25206 R12 2.59053 0.00023 0.00000 -0.00002 -0.00009 2.59044 R13 2.02942 -0.00001 0.00000 0.00019 0.00019 2.02962 R14 2.86841 -0.00021 0.00000 0.00022 0.00021 2.86862 R15 2.59185 -0.00039 0.00000 -0.00329 -0.00331 2.58854 R16 2.02984 -0.00004 0.00000 -0.00031 -0.00031 2.02953 R17 2.86879 -0.00011 0.00000 -0.00072 -0.00067 2.86812 R18 2.63870 -0.00024 0.00000 -0.00040 -0.00048 2.63821 R19 2.02616 0.00003 0.00000 -0.00009 -0.00009 2.02607 R20 2.02610 -0.00001 0.00000 0.00035 0.00035 2.02646 R21 2.04398 0.00014 0.00000 0.00068 0.00068 2.04467 R22 2.05080 -0.00010 0.00000 -0.00085 -0.00085 2.04995 R23 2.94692 0.00007 0.00000 0.00333 0.00339 2.95031 R24 2.05018 0.00003 0.00000 0.00034 0.00034 2.05052 R25 2.04354 0.00004 0.00000 0.00057 0.00057 2.04412 A1 1.85190 -0.00006 0.00000 0.00025 0.00019 1.85209 A2 2.29300 0.00016 0.00000 0.00031 0.00035 2.29334 A3 2.13825 -0.00010 0.00000 -0.00058 -0.00055 2.13771 A4 1.88929 0.00007 0.00000 -0.00159 -0.00156 1.88773 A5 2.10453 -0.00003 0.00000 0.00017 0.00021 2.10474 A6 1.64502 -0.00003 0.00000 0.00226 0.00235 1.64737 A7 2.21468 -0.00003 0.00000 0.00116 0.00109 2.21577 A8 1.87323 0.00000 0.00000 0.00323 0.00311 1.87634 A9 1.56146 0.00000 0.00000 -0.00427 -0.00423 1.55723 A10 1.88615 -0.00003 0.00000 0.00160 0.00162 1.88777 A11 2.21709 -0.00001 0.00000 -0.00246 -0.00255 2.21454 A12 1.88297 0.00003 0.00000 -0.00388 -0.00405 1.87893 A13 2.09919 0.00006 0.00000 0.00488 0.00491 2.10409 A14 1.65264 -0.00010 0.00000 -0.00473 -0.00462 1.64802 A15 1.55881 0.00002 0.00000 -0.00051 -0.00045 1.55835 A16 1.85314 -0.00001 0.00000 -0.00093 -0.00099 1.85215 A17 2.29062 0.00011 0.00000 0.00189 0.00192 2.29254 A18 2.13938 -0.00010 0.00000 -0.00096 -0.00092 2.13845 A19 1.93198 0.00002 0.00000 0.00056 0.00059 1.93257 A20 1.70347 0.00005 0.00000 0.00705 0.00723 1.71070 A21 1.71375 -0.00002 0.00000 0.00298 0.00306 1.71681 A22 1.66046 -0.00006 0.00000 -0.02305 -0.02329 1.63718 A23 2.08378 0.00003 0.00000 -0.00584 -0.00592 2.07786 A24 2.08787 0.00001 0.00000 0.01120 0.01107 2.09894 A25 2.03523 -0.00002 0.00000 -0.00005 0.00008 2.03531 A26 1.71335 -0.00004 0.00000 -0.00472 -0.00460 1.70875 A27 1.72130 0.00002 0.00000 -0.00397 -0.00390 1.71741 A28 1.62144 0.00002 0.00000 0.01543 0.01525 1.63669 A29 2.07646 0.00000 0.00000 0.00294 0.00289 2.07935 A30 2.10344 0.00004 0.00000 -0.00407 -0.00422 2.09922 A31 2.03558 -0.00003 0.00000 -0.00149 -0.00131 2.03427 A32 2.07749 0.00007 0.00000 -0.00252 -0.00265 2.07484 A33 2.09238 0.00001 0.00000 0.00300 0.00306 2.09545 A34 2.08508 -0.00007 0.00000 0.00102 0.00107 2.08615 A35 2.07176 -0.00003 0.00000 0.00273 0.00257 2.07433 A36 2.09669 0.00007 0.00000 -0.00187 -0.00180 2.09488 A37 2.08644 -0.00002 0.00000 -0.00069 -0.00059 2.08585 A38 1.93527 -0.00008 0.00000 -0.00330 -0.00309 1.93219 A39 1.85654 0.00009 0.00000 0.00960 0.00981 1.86635 A40 1.96632 -0.00008 0.00000 -0.00398 -0.00469 1.96162 A41 1.86422 0.00002 0.00000 -0.00105 -0.00116 1.86306 A42 1.93981 0.00007 0.00000 -0.00049 -0.00036 1.93945 A43 1.89644 -0.00002 0.00000 -0.00009 0.00018 1.89662 A44 1.95895 0.00002 0.00000 0.00430 0.00366 1.96261 A45 1.87174 -0.00005 0.00000 -0.00668 -0.00651 1.86524 A46 1.92969 -0.00002 0.00000 0.00077 0.00099 1.93068 A47 1.89904 0.00004 0.00000 0.00056 0.00081 1.89985 A48 1.93943 -0.00005 0.00000 -0.00228 -0.00215 1.93728 A49 1.86077 0.00006 0.00000 0.00310 0.00300 1.86377 D1 -0.09232 0.00005 0.00000 0.00698 0.00698 -0.08533 D2 -2.85498 0.00003 0.00000 0.00736 0.00738 -2.84760 D3 1.82433 0.00005 0.00000 0.01098 0.01089 1.83523 D4 3.05799 0.00009 0.00000 0.00855 0.00856 3.06656 D5 0.29533 0.00007 0.00000 0.00893 0.00896 0.30429 D6 -1.30854 0.00009 0.00000 0.01255 0.01247 -1.29607 D7 0.14808 0.00000 0.00000 -0.00167 -0.00170 0.14638 D8 -3.00126 -0.00003 0.00000 -0.00307 -0.00310 -3.00437 D9 0.00612 -0.00008 0.00000 -0.00923 -0.00922 -0.00310 D10 -2.70885 -0.00015 0.00000 -0.02069 -0.02070 -2.72955 D11 1.77385 -0.00020 0.00000 -0.01545 -0.01538 1.75847 D12 2.73816 -0.00006 0.00000 -0.00998 -0.00996 2.72820 D13 0.02318 -0.00012 0.00000 -0.02144 -0.02143 0.00175 D14 -1.77731 -0.00017 0.00000 -0.01620 -0.01611 -1.79342 D15 -1.75040 -0.00008 0.00000 -0.01243 -0.01249 -1.76289 D16 1.81781 -0.00014 0.00000 -0.02389 -0.02396 1.79384 D17 0.01732 -0.00019 0.00000 -0.01865 -0.01865 -0.00133 D18 -0.96744 0.00016 0.00000 0.02002 0.02004 -0.94741 D19 1.14636 0.00015 0.00000 0.02081 0.02086 1.16722 D20 -3.08620 0.00013 0.00000 0.02180 0.02200 -3.06420 D21 0.96320 0.00022 0.00000 0.01977 0.01985 0.98304 D22 3.07700 0.00022 0.00000 0.02057 0.02067 3.09767 D23 -1.15556 0.00019 0.00000 0.02155 0.02181 -1.13375 D24 -3.07283 0.00019 0.00000 0.02011 0.02010 -3.05273 D25 -0.95902 0.00018 0.00000 0.02091 0.02092 -0.93810 D26 1.09160 0.00016 0.00000 0.02190 0.02206 1.11366 D27 0.08239 0.00009 0.00000 0.00810 0.00808 0.09046 D28 -3.06976 0.00000 0.00000 0.00872 0.00868 -3.06109 D29 2.83147 0.00013 0.00000 0.01659 0.01660 2.84807 D30 -0.32068 0.00004 0.00000 0.01721 0.01720 -0.30348 D31 -1.84695 0.00010 0.00000 0.01372 0.01383 -1.83312 D32 1.28408 0.00001 0.00000 0.01433 0.01443 1.29851 D33 -1.00088 0.00028 0.00000 0.02065 0.02057 -0.98031 D34 -3.11787 0.00024 0.00000 0.02423 0.02414 -3.09373 D35 1.10829 0.00028 0.00000 0.02861 0.02834 1.13663 D36 0.93121 0.00022 0.00000 0.01977 0.01975 0.95095 D37 -1.18579 0.00018 0.00000 0.02335 0.02332 -1.16247 D38 3.04037 0.00022 0.00000 0.02773 0.02752 3.06789 D39 3.03126 0.00027 0.00000 0.02446 0.02448 3.05574 D40 0.91427 0.00024 0.00000 0.02805 0.02805 0.94232 D41 -1.14277 0.00028 0.00000 0.03242 0.03225 -1.11051 D42 -0.14453 -0.00006 0.00000 -0.00372 -0.00368 -0.14821 D43 3.00649 0.00002 0.00000 -0.00429 -0.00424 3.00225 D44 1.14387 -0.00006 0.00000 -0.01232 -0.01239 1.13149 D45 -1.74330 -0.00013 0.00000 -0.01299 -0.01309 -1.75639 D46 2.95717 -0.00005 0.00000 -0.00610 -0.00602 2.95115 D47 0.07000 -0.00012 0.00000 -0.00677 -0.00672 0.06328 D48 -0.60773 -0.00002 0.00000 0.00784 0.00802 -0.59971 D49 2.78829 -0.00009 0.00000 0.00717 0.00732 2.79560 D50 1.02618 -0.00021 0.00000 -0.05517 -0.05511 0.97108 D51 3.04672 -0.00017 0.00000 -0.05268 -0.05252 2.99420 D52 -1.16045 -0.00017 0.00000 -0.04890 -0.04870 -1.20915 D53 2.80234 -0.00019 0.00000 -0.05839 -0.05851 2.74383 D54 -1.46031 -0.00015 0.00000 -0.05590 -0.05592 -1.51623 D55 0.61570 -0.00016 0.00000 -0.05213 -0.05210 0.56360 D56 -0.75111 -0.00014 0.00000 -0.04630 -0.04631 -0.79742 D57 1.26943 -0.00010 0.00000 -0.04381 -0.04372 1.22571 D58 -2.93774 -0.00011 0.00000 -0.04003 -0.03990 -2.97764 D59 -1.11935 -0.00001 0.00000 -0.01216 -0.01211 -1.13145 D60 1.76795 0.00001 0.00000 -0.00540 -0.00529 1.76265 D61 -2.94552 -0.00001 0.00000 -0.00545 -0.00554 -2.95106 D62 -0.05822 0.00001 0.00000 0.00130 0.00127 -0.05695 D63 0.59592 0.00000 0.00000 0.00225 0.00212 0.59804 D64 -2.79998 0.00002 0.00000 0.00901 0.00893 -2.79104 D65 1.24968 -0.00016 0.00000 -0.04249 -0.04261 1.20706 D66 -2.94880 -0.00012 0.00000 -0.04358 -0.04367 -2.99247 D67 -0.92664 -0.00009 0.00000 -0.04327 -0.04327 -0.96991 D68 -0.51738 -0.00013 0.00000 -0.04569 -0.04578 -0.56316 D69 1.56733 -0.00010 0.00000 -0.04678 -0.04684 1.52050 D70 -2.69370 -0.00007 0.00000 -0.04647 -0.04643 -2.74013 D71 3.01506 -0.00013 0.00000 -0.03915 -0.03926 2.97580 D72 -1.18341 -0.00010 0.00000 -0.04024 -0.04032 -1.22373 D73 0.83874 -0.00007 0.00000 -0.03993 -0.03992 0.79883 D74 -0.01376 0.00006 0.00000 0.01474 0.01479 0.00103 D75 2.87494 0.00014 0.00000 0.01523 0.01530 2.89024 D76 -2.90213 0.00003 0.00000 0.00772 0.00771 -2.89442 D77 -0.01343 0.00011 0.00000 0.00820 0.00822 -0.00521 D78 -0.06478 0.00015 0.00000 0.06471 0.06469 -0.00008 D79 -2.13346 0.00017 0.00000 0.07001 0.07001 -2.06345 D80 2.10615 0.00010 0.00000 0.06721 0.06710 2.17325 D81 -2.24895 0.00026 0.00000 0.07253 0.07263 -2.17632 D82 1.96556 0.00028 0.00000 0.07783 0.07794 2.04350 D83 -0.07802 0.00021 0.00000 0.07503 0.07504 -0.00298 D84 1.98783 0.00021 0.00000 0.07415 0.07414 2.06196 D85 -0.08085 0.00022 0.00000 0.07945 0.07945 -0.00140 D86 -2.12443 0.00016 0.00000 0.07665 0.07654 -2.04789 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.132390 0.001800 NO RMS Displacement 0.024861 0.001200 NO Predicted change in Energy=-2.052043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339238 1.156237 0.064404 2 6 0 0.275021 0.698785 -0.858171 3 6 0 0.267728 -0.672090 -0.855806 4 6 0 1.329953 -1.137776 0.065123 5 8 0 1.849630 0.006914 0.666869 6 1 0 -0.087806 1.339855 -1.627794 7 1 0 -0.100880 -1.310832 -1.624531 8 8 0 1.744432 2.247148 0.321035 9 8 0 1.726938 -2.232153 0.320036 10 6 0 -1.404464 -1.337052 0.460102 11 6 0 -1.396750 1.382037 0.457133 12 6 0 -1.021846 0.721179 1.596895 13 6 0 -1.026213 -0.674894 1.599213 14 1 0 -1.242758 -2.396826 0.394802 15 1 0 -1.228883 2.440508 0.387157 16 1 0 -0.520034 1.249324 2.383504 17 1 0 -0.523428 -1.203383 2.385248 18 6 0 -2.478978 -0.756273 -0.441265 19 1 0 -2.388030 -1.147394 -1.445982 20 1 0 -3.433428 -1.100195 -0.057194 21 6 0 -2.474144 0.804953 -0.442720 22 1 0 -3.426190 1.158906 -0.060950 23 1 0 -2.377738 1.191333 -1.448449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480865 0.000000 3 C 2.310347 1.370897 0.000000 4 C 2.294032 2.310478 1.480978 0.000000 5 O 1.394420 2.298657 2.298260 1.393728 0.000000 6 H 2.221194 1.065333 2.184100 3.318835 3.285706 7 H 3.318565 2.183385 1.065270 2.220848 3.285035 8 O 1.191691 2.438672 3.476717 3.419794 2.269210 9 O 3.420065 3.476583 2.438379 1.191737 2.269090 10 C 3.728400 2.950110 2.229353 2.769974 3.526772 11 C 2.773238 2.234206 2.951903 3.733368 3.531845 12 C 2.848249 2.776637 3.101604 3.366451 3.101692 13 C 3.362148 3.101442 2.775142 2.849423 3.099129 14 H 4.404557 3.668297 2.611571 2.883182 3.926175 15 H 2.889423 2.616518 3.670568 4.410835 3.934191 16 H 2.973850 3.382848 3.847796 3.807307 3.178950 17 H 3.797849 3.843895 3.378259 2.970237 3.170024 18 C 4.300253 3.142534 2.779087 3.861338 4.532909 19 H 4.634707 3.293287 2.761751 4.013344 4.873841 20 H 5.280588 4.198867 3.810460 4.765099 5.446159 21 C 3.862959 2.782406 3.141681 4.301541 4.534652 22 H 4.767077 3.813952 4.198734 5.283137 5.448952 23 H 4.013211 2.761913 3.289690 4.632777 4.873198 6 7 8 9 10 6 H 0.000000 7 H 2.650721 0.000000 8 O 2.824572 4.455292 0.000000 9 O 4.454949 2.823312 4.479335 0.000000 10 C 3.641254 2.458803 4.772984 3.259832 0.000000 11 C 2.462119 3.641997 3.260976 4.778973 2.719102 12 C 3.413768 3.918524 3.407153 4.231826 2.382229 13 C 3.918341 3.413676 4.224753 3.411919 1.370804 14 H 4.403135 2.561439 5.522249 2.975197 1.074027 15 H 2.563888 4.403616 2.980329 5.529479 3.782342 16 H 4.035533 4.774352 3.221372 4.628981 3.342310 17 H 4.770989 4.033413 4.616311 3.222983 2.121386 18 C 3.394011 2.713485 5.238209 4.521895 1.518008 19 H 3.392712 2.299923 5.632273 4.607437 2.153260 20 H 4.428748 3.688738 6.177215 5.296509 2.107223 21 C 2.717559 3.391991 4.523232 5.239742 2.558806 22 H 3.692228 4.427423 5.297689 6.180546 3.254024 23 H 2.301742 3.387612 4.608482 5.629934 3.313994 11 12 13 14 15 11 C 0.000000 12 C 1.369797 0.000000 13 C 2.381724 1.396082 0.000000 14 H 3.782513 3.348998 2.112475 0.000000 15 H 1.073982 2.112445 3.349013 4.837360 0.000000 16 H 2.120649 1.072150 2.138678 4.215647 2.430389 17 H 3.341364 2.138658 1.072355 2.429736 4.215208 18 C 2.559435 2.908642 2.506133 2.217806 3.531067 19 H 3.317002 3.823235 3.369127 2.502242 4.192501 20 H 3.251778 3.445162 2.952837 2.585457 4.194525 21 C 1.517741 2.505238 2.907910 3.531168 2.216847 22 H 2.106377 2.953121 3.446571 4.197418 2.582917 23 H 2.151731 3.366543 3.820689 4.190542 2.499951 16 17 18 19 20 16 H 0.000000 17 H 2.452710 0.000000 18 C 3.979850 3.466015 0.000000 19 H 4.888623 4.261244 1.081990 0.000000 20 H 4.468233 3.800561 1.084789 1.738913 0.000000 21 C 3.464615 3.979461 1.561235 2.196727 2.167589 22 H 3.798589 4.471053 2.170198 2.883593 2.259115 23 H 4.258908 4.885730 2.194957 2.338751 2.881175 21 22 23 21 C 0.000000 22 H 1.085090 0.000000 23 H 1.081699 1.739383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.453753 1.148495 -0.223007 2 6 0 0.344475 0.684307 -1.087295 3 6 0 0.345204 -0.686585 -1.083994 4 6 0 1.457716 -1.145532 -0.220871 5 8 0 2.002167 0.002539 0.351827 6 1 0 -0.062582 1.322745 -1.836718 7 1 0 -0.060216 -1.327970 -1.831698 8 8 0 1.865781 2.241888 0.011200 9 8 0 1.874026 -2.237439 0.012934 10 6 0 -1.250539 -1.360174 0.319535 11 6 0 -1.258636 1.358912 0.315067 12 6 0 -0.819655 0.701017 1.433466 13 6 0 -0.815862 -0.695056 1.436574 14 1 0 -1.086454 -2.419051 0.246125 15 1 0 -1.100833 2.418276 0.235808 16 1 0 -0.279633 1.232582 2.191965 17 1 0 -0.268821 -1.220102 2.194873 18 6 0 -2.374940 -0.786192 -0.523444 19 1 0 -2.335482 -1.177497 -1.531425 20 1 0 -3.305543 -1.135298 -0.088851 21 6 0 -2.379171 0.775035 -0.525781 22 1 0 -3.311511 1.123803 -0.093896 23 1 0 -2.338791 1.161248 -1.535376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362618 0.8946487 0.6725203 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6051976732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006466 0.000056 -0.005592 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610359539 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0019 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 0.000060294 -0.000113378 -0.000040836 2 6 -0.000056540 -0.000859880 0.000121045 3 6 0.000199321 0.000948344 -0.000256656 4 6 -0.000035036 -0.000011178 -0.000133451 5 8 -0.000029514 0.000162235 -0.000011501 6 1 0.000183572 -0.000112040 0.000198201 7 1 0.000192439 0.000037215 0.000140409 8 8 -0.000073360 0.000069364 -0.000074704 9 8 -0.000111145 -0.000053222 0.000026121 10 6 -0.000083802 -0.000492563 0.000129841 11 6 -0.000151430 0.000672295 -0.000545250 12 6 -0.000227638 -0.000144177 0.000587439 13 6 0.000029494 -0.000180025 -0.000359972 14 1 -0.000069118 -0.000054510 -0.000154301 15 1 -0.000001125 0.000069561 -0.000024913 16 1 0.000192218 0.000010039 -0.000110022 17 1 -0.000188683 0.000021574 -0.000053684 18 6 -0.000142754 0.000686686 0.000342162 19 1 0.000068629 0.000149629 0.000260204 20 1 -0.000006388 -0.000243190 0.000144078 21 6 0.000302194 -0.000516497 -0.000245817 22 1 0.000071768 -0.000169336 -0.000002326 23 1 -0.000123396 0.000123054 0.000063935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948344 RMS 0.000269650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718798 RMS 0.000126475 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 20 22 23 26 33 36 42 43 45 46 47 48 49 50 52 53 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 --- -0.07895 0.00121 0.00486 0.00950 0.01395 Eigenvalues --- 0.01605 0.01848 0.02101 0.02356 0.02446 Eigenvalues --- 0.02658 0.03145 0.03597 0.03731 0.04501 Eigenvalues --- 0.04905 0.05110 0.05201 0.06171 0.06505 Eigenvalues --- 0.06910 0.07207 0.07496 0.07934 0.08384 Eigenvalues --- 0.08807 0.09007 0.09809 0.11134 0.11331 Eigenvalues --- 0.12058 0.12757 0.13328 0.14509 0.15450 Eigenvalues --- 0.16053 0.20692 0.21441 0.24762 0.24946 Eigenvalues --- 0.26170 0.27282 0.29250 0.29375 0.30278 Eigenvalues --- 0.35524 0.35553 0.35792 0.35803 0.35837 Eigenvalues --- 0.35854 0.36008 0.36056 0.36562 0.37122 Eigenvalues --- 0.37146 0.43093 0.45338 0.47688 0.58254 Eigenvalues --- 0.66394 1.10369 1.147631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.56488 0.49390 0.25741 -0.18820 -0.16808 D63 D68 D10 D29 D12 1 -0.14864 0.13205 -0.12389 0.12310 0.12044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00342 -0.00836 0.00040 -0.07895 2 R2 0.06777 0.03255 0.00000 0.00121 3 R3 -0.00044 0.00310 0.00000 0.00486 4 R4 0.01715 -0.18820 0.00012 0.00950 5 R5 0.00313 -0.00379 0.00010 0.01395 6 R6 -0.34250 0.56488 0.00014 0.01605 7 R7 0.00321 -0.00270 -0.00003 0.01848 8 R8 0.00315 -0.00298 0.00004 0.02101 9 R9 -0.33202 0.49390 0.00007 0.02356 10 R10 0.06780 0.01804 -0.00004 0.02446 11 R11 -0.00045 0.00389 0.00002 0.02658 12 R12 0.02577 -0.09627 -0.00005 0.03145 13 R13 0.00109 -0.00274 -0.00020 0.03597 14 R14 0.00898 0.00212 -0.00025 0.03731 15 R15 0.02566 -0.11367 -0.00018 0.04501 16 R16 0.00110 -0.00297 0.00000 0.04905 17 R17 0.00871 0.00442 -0.00003 0.05110 18 R18 -0.25487 0.25741 -0.00008 0.05201 19 R19 -0.00022 0.00452 -0.00002 0.06171 20 R20 -0.00026 0.00510 -0.00005 0.06505 21 R21 0.00039 0.00180 -0.00006 0.06910 22 R22 -0.00061 0.00335 0.00005 0.07207 23 R23 -0.25960 -0.01200 0.00013 0.07496 24 R24 -0.00067 0.00290 -0.00012 0.07934 25 R25 0.00045 0.00193 -0.00023 0.08384 26 A1 -0.06992 -0.01381 -0.00029 0.08807 27 A2 0.00674 0.00616 0.00032 0.09007 28 A3 0.06221 0.00727 -0.00039 0.09809 29 A4 0.03022 0.03440 0.00012 0.11134 30 A5 -0.13686 -0.00344 -0.00001 0.11331 31 A6 0.06878 -0.06217 -0.00033 0.12058 32 A7 0.05054 0.02016 -0.00007 0.12757 33 A8 0.02139 -0.00406 0.00043 0.13328 34 A9 0.02991 -0.06020 -0.00005 0.14509 35 A10 0.03030 0.03064 -0.00001 0.15450 36 A11 0.05126 0.02353 -0.00023 0.16053 37 A12 0.02963 0.01572 -0.00002 0.20692 38 A13 -0.13832 -0.00967 -0.00010 0.21441 39 A14 0.06563 -0.05499 0.00013 0.24762 40 A15 0.02463 -0.06928 0.00008 0.24946 41 A16 -0.07012 -0.01086 0.00026 0.26170 42 A17 0.00695 -0.00299 0.00036 0.27282 43 A18 0.06222 0.01348 -0.00038 0.29250 44 A19 0.04582 -0.04024 -0.00004 0.29375 45 A20 0.01134 -0.03836 -0.00011 0.30278 46 A21 0.04854 -0.02366 0.00002 0.35524 47 A22 0.03325 -0.06396 -0.00027 0.35553 48 A23 0.05301 0.00906 0.00002 0.35792 49 A24 -0.15710 0.01798 0.00001 0.35803 50 A25 0.06610 0.02331 -0.00031 0.35837 51 A26 0.01585 -0.05281 -0.00027 0.35854 52 A27 0.04030 0.00058 0.00006 0.36008 53 A28 0.03647 -0.08202 0.00017 0.36056 54 A29 0.05263 0.00582 0.00030 0.36562 55 A30 -0.15642 0.03026 -0.00016 0.37122 56 A31 0.06606 0.01755 -0.00012 0.37146 57 A32 0.05461 0.00795 -0.00029 0.43093 58 A33 -0.00914 0.00624 -0.00069 0.45338 59 A34 -0.04432 -0.01790 0.00014 0.47688 60 A35 0.05498 0.00192 -0.00008 0.58254 61 A36 -0.00939 0.01264 -0.00013 0.66394 62 A37 -0.04426 -0.01046 0.00000 1.10369 63 A38 -0.00303 -0.00507 0.00003 1.14763 64 A39 0.00149 -0.01403 0.000001000.00000 65 A40 0.05141 0.03581 0.000001000.00000 66 A41 0.00104 -0.00203 0.000001000.00000 67 A42 -0.04196 -0.02025 0.000001000.00000 68 A43 -0.00992 0.00410 0.000001000.00000 69 A44 0.05093 0.03508 0.000001000.00000 70 A45 0.00121 -0.02410 0.000001000.00000 71 A46 -0.00235 0.00968 0.000001000.00000 72 A47 -0.00992 -0.01405 0.000001000.00000 73 A48 -0.04180 -0.00514 0.000001000.00000 74 A49 0.00097 -0.00482 0.000001000.00000 75 D1 -0.11669 0.00918 0.000001000.00000 76 D2 0.00104 -0.11909 0.000001000.00000 77 D3 -0.06176 -0.01169 0.000001000.00000 78 D4 -0.00656 0.05304 0.000001000.00000 79 D5 0.11118 -0.07524 0.000001000.00000 80 D6 0.04838 0.03217 0.000001000.00000 81 D7 0.19971 -0.00780 0.000001000.00000 82 D8 0.10147 -0.04679 0.000001000.00000 83 D9 0.00007 -0.01205 0.000001000.00000 84 D10 0.18076 -0.12389 0.000001000.00000 85 D11 0.09715 -0.05562 0.000001000.00000 86 D12 -0.18014 0.12044 0.000001000.00000 87 D13 0.00055 0.00860 0.000001000.00000 88 D14 -0.08307 0.07687 0.000001000.00000 89 D15 -0.09701 0.04600 0.000001000.00000 90 D16 0.08368 -0.06585 0.000001000.00000 91 D17 0.00006 0.00242 0.000001000.00000 92 D18 -0.13854 0.00076 0.000001000.00000 93 D19 -0.06952 -0.00658 0.000001000.00000 94 D20 0.01144 -0.00504 0.000001000.00000 95 D21 -0.07683 0.01392 0.000001000.00000 96 D22 -0.00781 0.00659 0.000001000.00000 97 D23 0.07315 0.00813 0.000001000.00000 98 D24 -0.00569 0.01093 0.000001000.00000 99 D25 0.06334 0.00360 0.000001000.00000 100 D26 0.14430 0.00514 0.000001000.00000 101 D27 0.11635 0.01113 0.000001000.00000 102 D28 0.00590 -0.03311 0.000001000.00000 103 D29 -0.00075 0.12310 0.000001000.00000 104 D30 -0.11120 0.07886 0.000001000.00000 105 D31 0.05361 0.00884 0.000001000.00000 106 D32 -0.05683 -0.03540 0.000001000.00000 107 D33 0.07773 -0.01389 0.000001000.00000 108 D34 0.00730 -0.00749 0.000001000.00000 109 D35 -0.07431 -0.01488 0.000001000.00000 110 D36 0.14037 0.00174 0.000001000.00000 111 D37 0.06994 0.00814 0.000001000.00000 112 D38 -0.01167 0.00075 0.000001000.00000 113 D39 0.00565 -0.01540 0.000001000.00000 114 D40 -0.06478 -0.00900 0.000001000.00000 115 D41 -0.14639 -0.01640 0.000001000.00000 116 D42 -0.19953 0.00072 0.000001000.00000 117 D43 -0.10091 0.04021 0.000001000.00000 118 D44 -0.06643 0.01686 0.000001000.00000 119 D45 -0.06591 0.00022 0.000001000.00000 120 D46 0.01290 -0.03181 0.000001000.00000 121 D47 0.01342 -0.04845 0.000001000.00000 122 D48 -0.07544 0.11172 0.000001000.00000 123 D49 -0.07493 0.09509 0.000001000.00000 124 D50 0.04096 -0.01703 0.000001000.00000 125 D51 0.04145 -0.03007 0.000001000.00000 126 D52 0.05999 -0.01332 0.000001000.00000 127 D53 0.04508 -0.09762 0.000001000.00000 128 D54 0.04557 -0.11065 0.000001000.00000 129 D55 0.06411 -0.09390 0.000001000.00000 130 D56 -0.04250 0.03934 0.000001000.00000 131 D57 -0.04200 0.02631 0.000001000.00000 132 D58 -0.02347 0.04306 0.000001000.00000 133 D59 0.05920 -0.02643 0.000001000.00000 134 D60 0.05821 -0.04587 0.000001000.00000 135 D61 -0.01302 0.00346 0.000001000.00000 136 D62 -0.01400 -0.01598 0.000001000.00000 137 D63 0.07539 -0.14864 0.000001000.00000 138 D64 0.07441 -0.16808 0.000001000.00000 139 D65 -0.05220 0.02578 0.000001000.00000 140 D66 -0.03403 0.01335 0.000001000.00000 141 D67 -0.03342 -0.00097 0.000001000.00000 142 D68 -0.06400 0.13205 0.000001000.00000 143 D69 -0.04583 0.11962 0.000001000.00000 144 D70 -0.04522 0.10530 0.000001000.00000 145 D71 0.02350 -0.01351 0.000001000.00000 146 D72 0.04167 -0.02594 0.000001000.00000 147 D73 0.04228 -0.04027 0.000001000.00000 148 D74 0.00022 0.01853 0.000001000.00000 149 D75 0.00477 0.03849 0.000001000.00000 150 D76 -0.00378 0.03441 0.000001000.00000 151 D77 0.00077 0.05436 0.000001000.00000 152 D78 -0.00029 -0.01990 0.000001000.00000 153 D79 -0.02635 -0.00218 0.000001000.00000 154 D80 0.00282 0.01523 0.000001000.00000 155 D81 -0.00286 -0.02468 0.000001000.00000 156 D82 -0.02892 -0.00696 0.000001000.00000 157 D83 0.00025 0.01045 0.000001000.00000 158 D84 0.02616 -0.01300 0.000001000.00000 159 D85 0.00010 0.00472 0.000001000.00000 160 D86 0.02927 0.02213 0.000001000.00000 RFO step: Lambda0=1.982932252D-06 Lambda=-1.92644031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211445 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79843 -0.00014 0.00000 -0.00004 -0.00004 2.79839 R2 2.63507 -0.00010 0.00000 -0.00076 -0.00076 2.63431 R3 2.25197 0.00002 0.00000 0.00008 0.00008 2.25205 R4 2.59062 -0.00072 0.00000 -0.00121 -0.00120 2.58941 R5 2.01319 -0.00027 0.00000 -0.00047 -0.00047 2.01272 R6 4.22204 0.00011 0.00000 -0.00786 -0.00786 4.21417 R7 2.79864 -0.00014 0.00000 -0.00052 -0.00052 2.79812 R8 2.01307 -0.00019 0.00000 -0.00037 -0.00037 2.01270 R9 4.21287 0.00031 0.00000 0.00435 0.00435 4.21721 R10 2.63376 0.00009 0.00000 0.00084 0.00084 2.63461 R11 2.25206 0.00002 0.00000 -0.00001 -0.00001 2.25205 R12 2.59044 -0.00027 0.00000 -0.00014 -0.00014 2.59030 R13 2.02962 0.00005 0.00000 -0.00002 -0.00002 2.02960 R14 2.86862 -0.00024 0.00000 -0.00056 -0.00056 2.86806 R15 2.58854 0.00043 0.00000 0.00194 0.00194 2.59048 R16 2.02953 0.00007 0.00000 0.00009 0.00009 2.02962 R17 2.86812 -0.00004 0.00000 0.00005 0.00006 2.86817 R18 2.63821 0.00017 0.00000 0.00018 0.00018 2.63839 R19 2.02607 0.00001 0.00000 0.00008 0.00008 2.02615 R20 2.02646 -0.00014 0.00000 -0.00031 -0.00031 2.02615 R21 2.04467 -0.00029 0.00000 -0.00058 -0.00058 2.04408 R22 2.04995 0.00013 0.00000 0.00036 0.00036 2.05031 R23 2.95031 -0.00035 0.00000 -0.00203 -0.00203 2.94828 R24 2.05052 -0.00012 0.00000 -0.00021 -0.00021 2.05032 R25 2.04412 -0.00003 0.00000 -0.00006 -0.00006 2.04406 A1 1.85209 -0.00003 0.00000 0.00006 0.00006 1.85214 A2 2.29334 -0.00013 0.00000 -0.00093 -0.00093 2.29242 A3 2.13771 0.00015 0.00000 0.00087 0.00087 2.13858 A4 1.88773 0.00012 0.00000 0.00013 0.00013 1.88786 A5 2.10474 -0.00007 0.00000 -0.00173 -0.00174 2.10301 A6 1.64737 -0.00005 0.00000 0.00068 0.00068 1.64805 A7 2.21577 -0.00007 0.00000 -0.00034 -0.00035 2.21543 A8 1.87634 0.00012 0.00000 0.00209 0.00209 1.87843 A9 1.55723 -0.00003 0.00000 0.00165 0.00165 1.55888 A10 1.88777 0.00010 0.00000 0.00024 0.00024 1.88802 A11 2.21454 -0.00006 0.00000 0.00108 0.00108 2.21562 A12 1.87893 0.00009 0.00000 -0.00093 -0.00093 1.87800 A13 2.10409 -0.00004 0.00000 -0.00101 -0.00101 2.10308 A14 1.64802 -0.00012 0.00000 -0.00058 -0.00058 1.64744 A15 1.55835 0.00001 0.00000 0.00048 0.00048 1.55884 A16 1.85215 -0.00006 0.00000 -0.00006 -0.00006 1.85210 A17 2.29254 -0.00006 0.00000 0.00008 0.00008 2.29262 A18 2.13845 0.00012 0.00000 -0.00003 -0.00003 2.13842 A19 1.93257 -0.00014 0.00000 -0.00031 -0.00031 1.93226 A20 1.71070 -0.00011 0.00000 -0.00183 -0.00182 1.70887 A21 1.71681 0.00006 0.00000 0.00053 0.00053 1.71734 A22 1.63718 0.00008 0.00000 0.00156 0.00155 1.63873 A23 2.07786 0.00011 0.00000 0.00211 0.00211 2.07997 A24 2.09894 -0.00016 0.00000 -0.00218 -0.00218 2.09676 A25 2.03531 0.00004 0.00000 -0.00005 -0.00005 2.03526 A26 1.70875 -0.00015 0.00000 0.00062 0.00062 1.70937 A27 1.71741 0.00006 0.00000 -0.00016 -0.00016 1.71724 A28 1.63669 0.00012 0.00000 0.00215 0.00215 1.63884 A29 2.07935 0.00009 0.00000 0.00048 0.00048 2.07983 A30 2.09922 -0.00020 0.00000 -0.00235 -0.00235 2.09687 A31 2.03427 0.00010 0.00000 0.00082 0.00082 2.03509 A32 2.07484 -0.00010 0.00000 0.00005 0.00004 2.07488 A33 2.09545 0.00000 0.00000 -0.00059 -0.00059 2.09486 A34 2.08615 0.00007 0.00000 -0.00043 -0.00044 2.08572 A35 2.07433 0.00010 0.00000 0.00056 0.00055 2.07489 A36 2.09488 -0.00008 0.00000 0.00005 0.00005 2.09494 A37 2.08585 -0.00001 0.00000 -0.00017 -0.00017 2.08568 A38 1.93219 -0.00009 0.00000 -0.00085 -0.00085 1.93134 A39 1.86635 -0.00022 0.00000 -0.00174 -0.00174 1.86461 A40 1.96162 0.00026 0.00000 0.00141 0.00141 1.96303 A41 1.86306 0.00007 0.00000 0.00015 0.00015 1.86321 A42 1.93945 -0.00021 0.00000 -0.00080 -0.00080 1.93865 A43 1.89662 0.00020 0.00000 0.00179 0.00179 1.89841 A44 1.96261 0.00001 0.00000 0.00033 0.00033 1.96295 A45 1.86524 0.00001 0.00000 -0.00038 -0.00038 1.86485 A46 1.93068 0.00001 0.00000 0.00051 0.00051 1.93119 A47 1.89985 -0.00006 0.00000 -0.00129 -0.00129 1.89857 A48 1.93728 0.00004 0.00000 0.00125 0.00125 1.93853 A49 1.86377 -0.00002 0.00000 -0.00059 -0.00059 1.86319 D1 -0.08533 -0.00007 0.00000 -0.00252 -0.00252 -0.08786 D2 -2.84760 -0.00001 0.00000 0.00216 0.00216 -2.84544 D3 1.83523 0.00007 0.00000 0.00000 0.00000 1.83523 D4 3.06656 -0.00005 0.00000 -0.00210 -0.00210 3.06446 D5 0.30429 0.00000 0.00000 0.00258 0.00258 0.30687 D6 -1.29607 0.00008 0.00000 0.00043 0.00043 -1.29564 D7 0.14638 0.00004 0.00000 0.00059 0.00059 0.14697 D8 -3.00437 0.00003 0.00000 0.00020 0.00020 -3.00417 D9 -0.00310 0.00004 0.00000 0.00328 0.00328 0.00018 D10 -2.72955 0.00004 0.00000 0.00276 0.00276 -2.72679 D11 1.75847 -0.00002 0.00000 0.00236 0.00236 1.76082 D12 2.72820 -0.00001 0.00000 -0.00217 -0.00217 2.72603 D13 0.00175 -0.00001 0.00000 -0.00269 -0.00269 -0.00094 D14 -1.79342 -0.00007 0.00000 -0.00309 -0.00309 -1.79651 D15 -1.76289 0.00001 0.00000 0.00164 0.00164 -1.76125 D16 1.79384 0.00001 0.00000 0.00112 0.00112 1.79497 D17 -0.00133 -0.00005 0.00000 0.00072 0.00072 -0.00061 D18 -0.94741 -0.00013 0.00000 -0.00193 -0.00193 -0.94933 D19 1.16722 -0.00006 0.00000 -0.00131 -0.00131 1.16591 D20 -3.06420 0.00008 0.00000 -0.00006 -0.00006 -3.06427 D21 0.98304 0.00001 0.00000 -0.00112 -0.00112 0.98193 D22 3.09767 0.00008 0.00000 -0.00050 -0.00050 3.09717 D23 -1.13375 0.00021 0.00000 0.00075 0.00075 -1.13301 D24 -3.05273 -0.00005 0.00000 -0.00034 -0.00034 -3.05307 D25 -0.93810 0.00002 0.00000 0.00028 0.00028 -0.93783 D26 1.11366 0.00016 0.00000 0.00152 0.00152 1.11518 D27 0.09046 -0.00001 0.00000 -0.00292 -0.00292 0.08755 D28 -3.06109 -0.00003 0.00000 -0.00355 -0.00355 -3.06463 D29 2.84807 -0.00002 0.00000 -0.00187 -0.00188 2.84620 D30 -0.30348 -0.00003 0.00000 -0.00250 -0.00250 -0.30598 D31 -1.83312 -0.00009 0.00000 -0.00175 -0.00175 -1.83488 D32 1.29851 -0.00010 0.00000 -0.00238 -0.00238 1.29613 D33 -0.98031 -0.00003 0.00000 -0.00058 -0.00058 -0.98089 D34 -3.09373 -0.00013 0.00000 -0.00245 -0.00245 -3.09618 D35 1.13663 -0.00020 0.00000 -0.00279 -0.00279 1.13383 D36 0.95095 0.00005 0.00000 -0.00072 -0.00072 0.95023 D37 -1.16247 -0.00005 0.00000 -0.00259 -0.00259 -1.16506 D38 3.06789 -0.00012 0.00000 -0.00293 -0.00294 3.06495 D39 3.05574 0.00000 0.00000 -0.00171 -0.00171 3.05403 D40 0.94232 -0.00010 0.00000 -0.00358 -0.00358 0.93874 D41 -1.11051 -0.00016 0.00000 -0.00392 -0.00393 -1.11444 D42 -0.14821 -0.00001 0.00000 0.00134 0.00134 -0.14686 D43 3.00225 0.00000 0.00000 0.00190 0.00190 3.00415 D44 1.13149 -0.00005 0.00000 -0.00049 -0.00049 1.13099 D45 -1.75639 -0.00007 0.00000 -0.00242 -0.00242 -1.75881 D46 2.95115 -0.00001 0.00000 -0.00037 -0.00037 2.95078 D47 0.06328 -0.00003 0.00000 -0.00231 -0.00231 0.06098 D48 -0.59971 -0.00004 0.00000 -0.00070 -0.00069 -0.60041 D49 2.79560 -0.00006 0.00000 -0.00263 -0.00263 2.79297 D50 0.97108 0.00011 0.00000 0.00320 0.00320 0.97427 D51 2.99420 0.00002 0.00000 0.00194 0.00195 2.99615 D52 -1.20915 0.00027 0.00000 0.00384 0.00384 -1.20531 D53 2.74383 0.00000 0.00000 0.00159 0.00159 2.74542 D54 -1.51623 -0.00009 0.00000 0.00034 0.00034 -1.51589 D55 0.56360 0.00016 0.00000 0.00224 0.00224 0.56584 D56 -0.79742 -0.00001 0.00000 0.00179 0.00179 -0.79563 D57 1.22571 -0.00010 0.00000 0.00053 0.00054 1.22625 D58 -2.97764 0.00015 0.00000 0.00243 0.00243 -2.97521 D59 -1.13145 0.00003 0.00000 0.00035 0.00035 -1.13110 D60 1.76265 -0.00007 0.00000 -0.00414 -0.00414 1.75851 D61 -2.95106 0.00003 0.00000 0.00003 0.00003 -2.95103 D62 -0.05695 -0.00007 0.00000 -0.00446 -0.00446 -0.06141 D63 0.59804 0.00004 0.00000 0.00272 0.00272 0.60076 D64 -2.79104 -0.00007 0.00000 -0.00177 -0.00177 -2.79282 D65 1.20706 -0.00012 0.00000 0.00043 0.00042 1.20748 D66 -2.99247 -0.00018 0.00000 -0.00121 -0.00121 -2.99368 D67 -0.96991 -0.00019 0.00000 -0.00186 -0.00186 -0.97177 D68 -0.56316 0.00002 0.00000 -0.00117 -0.00117 -0.56433 D69 1.52050 -0.00004 0.00000 -0.00281 -0.00280 1.51769 D70 -2.74013 -0.00005 0.00000 -0.00345 -0.00345 -2.74358 D71 2.97580 0.00002 0.00000 0.00150 0.00150 2.97730 D72 -1.22373 -0.00004 0.00000 -0.00013 -0.00013 -1.22386 D73 0.79883 -0.00005 0.00000 -0.00078 -0.00078 0.79805 D74 0.00103 -0.00003 0.00000 -0.00166 -0.00166 -0.00063 D75 2.89024 -0.00001 0.00000 0.00029 0.00029 2.89053 D76 -2.89442 0.00009 0.00000 0.00283 0.00283 -2.89159 D77 -0.00521 0.00010 0.00000 0.00478 0.00478 -0.00042 D78 -0.00008 -0.00007 0.00000 -0.00101 -0.00101 -0.00109 D79 -2.06345 -0.00005 0.00000 0.00010 0.00010 -2.06335 D80 2.17325 -0.00002 0.00000 0.00087 0.00087 2.17412 D81 -2.17632 0.00001 0.00000 -0.00034 -0.00034 -2.17666 D82 2.04350 0.00003 0.00000 0.00077 0.00077 2.04427 D83 -0.00298 0.00007 0.00000 0.00153 0.00153 -0.00145 D84 2.06196 -0.00006 0.00000 -0.00115 -0.00115 2.06081 D85 -0.00140 -0.00004 0.00000 -0.00004 -0.00004 -0.00144 D86 -2.04789 -0.00001 0.00000 0.00073 0.00073 -2.04716 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.008318 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-8.641064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339097 1.157517 0.064870 2 6 0 0.274654 0.699172 -0.856962 3 6 0 0.269488 -0.671077 -0.855978 4 6 0 1.330126 -1.136288 0.066577 5 8 0 1.849660 0.009144 0.668068 6 1 0 -0.085822 1.339994 -1.627554 7 1 0 -0.096479 -1.310425 -1.625191 8 8 0 1.743316 2.249190 0.319990 9 8 0 1.725978 -2.230600 0.323497 10 6 0 -1.405556 -1.338660 0.458873 11 6 0 -1.394663 1.381687 0.454775 12 6 0 -1.021670 0.719749 1.595769 13 6 0 -1.026903 -0.676416 1.597709 14 1 0 -1.244923 -2.398464 0.391609 15 1 0 -1.226191 2.440117 0.384899 16 1 0 -0.517075 1.246971 2.381273 17 1 0 -0.525924 -1.205185 2.384484 18 6 0 -2.480646 -0.755604 -0.439834 19 1 0 -2.391901 -1.146952 -1.444326 20 1 0 -3.434149 -1.099844 -0.053169 21 6 0 -2.473881 0.804541 -0.442899 22 1 0 -3.424862 1.158714 -0.059000 23 1 0 -2.380306 1.191030 -1.448820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480843 0.000000 3 C 2.309931 1.370259 0.000000 4 C 2.293824 2.309948 1.480703 0.000000 5 O 1.394017 2.298369 2.298338 1.394174 0.000000 6 H 2.219908 1.065085 2.183113 3.317674 3.284377 7 H 3.317819 2.183207 1.065076 2.219820 3.284472 8 O 1.191733 2.438184 3.476065 3.420001 2.269421 9 O 3.419927 3.476117 2.438162 1.191732 2.269467 10 C 3.730853 2.950811 2.231652 2.771067 3.529416 11 C 2.770509 2.230045 2.949799 3.730332 3.529165 12 C 2.847545 2.774305 3.100411 3.363666 3.100020 13 C 3.363163 3.100275 2.775110 2.848059 3.099814 14 H 4.407825 3.669249 2.614149 2.886107 3.930579 15 H 2.885859 2.612593 3.668291 4.407580 3.930735 16 H 2.969697 3.378326 3.844136 3.801302 3.173125 17 H 3.800167 3.843757 3.379133 2.970246 3.172393 18 C 4.301767 3.143572 2.782726 3.863077 4.534737 19 H 4.637736 3.296010 2.766876 4.017017 4.877459 20 H 5.281429 4.199733 3.813826 4.765919 5.446896 21 C 3.862801 2.781546 3.142318 4.300798 4.534305 22 H 4.765570 3.812393 4.198993 5.281356 5.447085 23 H 4.015762 2.764241 3.292463 4.634668 4.875519 6 7 8 9 10 6 H 0.000000 7 H 2.650441 0.000000 8 O 2.822288 4.454147 0.000000 9 O 4.454027 2.822314 4.479824 0.000000 10 C 3.642809 2.461260 4.775704 3.258894 0.000000 11 C 2.459856 3.641292 3.258471 4.775380 2.720372 12 C 3.413257 3.918184 3.407630 4.227624 2.382635 13 C 3.918400 3.413904 4.226801 3.408439 1.370727 14 H 4.404157 2.563247 5.525883 2.976419 1.074016 15 H 2.561382 4.402644 2.976346 5.525818 3.783755 16 H 4.033029 4.771680 3.219114 4.621604 3.342232 17 H 4.771590 4.033979 4.619987 3.220280 2.121214 18 C 3.396674 2.719771 5.239081 4.522607 1.517711 19 H 3.396538 2.308332 5.634412 4.610468 2.152160 20 H 4.432018 3.695354 6.177492 5.295979 2.105803 21 C 2.718997 3.394546 4.522583 5.238155 2.558871 22 H 3.693564 4.430321 5.295549 6.177776 3.253101 23 H 2.306251 3.391791 4.610060 5.631183 3.314929 11 12 13 14 15 11 C 0.000000 12 C 1.370822 0.000000 13 C 2.382716 1.396176 0.000000 14 H 3.783643 3.350089 2.113683 0.000000 15 H 1.074029 2.113693 3.350135 4.838621 0.000000 16 H 2.121251 1.072192 2.138531 4.216363 2.431451 17 H 3.342214 2.138506 1.072190 2.431548 4.216271 18 C 2.558847 2.906709 2.504240 2.217498 3.530789 19 H 3.315884 3.821555 3.367284 2.500500 4.191897 20 H 3.252000 3.442378 2.949495 2.583980 4.195033 21 C 1.517771 2.504451 2.907071 3.530720 2.217451 22 H 2.106037 2.950641 3.444212 4.196272 2.583253 23 H 2.152095 3.367123 3.821046 4.190553 2.500945 16 17 18 19 20 16 H 0.000000 17 H 2.452174 0.000000 18 C 3.978010 3.464077 0.000000 19 H 4.886824 4.259700 1.081681 0.000000 20 H 4.465800 3.796185 1.084978 1.738913 0.000000 21 C 3.464215 3.978395 1.560163 2.194972 2.168106 22 H 3.797098 4.467938 2.168223 2.881360 2.258585 23 H 4.259621 4.886184 2.194881 2.338014 2.882105 21 22 23 21 C 0.000000 22 H 1.084980 0.000000 23 H 1.081668 1.738891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.456152 1.146564 -0.221456 2 6 0 0.345350 0.685254 -1.085290 3 6 0 0.345157 -0.685005 -1.085647 4 6 0 1.455507 -1.147260 -0.221978 5 8 0 2.002510 -0.000537 0.352074 6 1 0 -0.058316 1.325519 -1.834637 7 1 0 -0.059331 -1.324922 -1.834835 8 8 0 1.869583 2.239449 0.012861 9 8 0 1.868515 -2.240375 0.012004 10 6 0 -1.254394 -1.359981 0.316536 11 6 0 -1.253486 1.360390 0.315071 12 6 0 -0.817337 0.698690 1.433588 13 6 0 -0.817455 -0.697486 1.434158 14 1 0 -1.093810 -2.419126 0.239485 15 1 0 -1.092808 2.419495 0.237492 16 1 0 -0.273145 1.226971 2.191460 17 1 0 -0.273021 -1.225203 2.192246 18 6 0 -2.378316 -0.779959 -0.522403 19 1 0 -2.342285 -1.169990 -1.530675 20 1 0 -3.308418 -1.128051 -0.085460 21 6 0 -2.377317 0.780203 -0.523985 22 1 0 -3.307553 1.130531 -0.089114 23 1 0 -2.339328 1.168022 -1.533024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366416 0.8949337 0.6724916 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6772708640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000668 -0.000049 0.000953 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368128 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0019 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 -0.000021859 0.000018653 -0.000026902 2 6 0.000022714 -0.000051241 0.000005214 3 6 -0.000050174 0.000018418 0.000020913 4 6 -0.000000270 0.000007050 0.000005600 5 8 0.000022834 -0.000021824 0.000007225 6 1 0.000005377 0.000001659 -0.000001579 7 1 0.000000750 0.000004788 -0.000006929 8 8 -0.000001889 0.000005352 0.000009119 9 8 -0.000006117 -0.000006374 0.000004951 10 6 0.000034147 0.000015498 -0.000054171 11 6 -0.000022049 -0.000004149 -0.000003027 12 6 -0.000005454 -0.000011566 -0.000008237 13 6 0.000009620 0.000031128 0.000010866 14 1 0.000002765 -0.000002523 -0.000006682 15 1 0.000000778 0.000000381 -0.000004543 16 1 -0.000002314 -0.000001224 -0.000002465 17 1 -0.000012077 -0.000001946 0.000003548 18 6 -0.000010172 -0.000004054 0.000019635 19 1 0.000016071 0.000000952 0.000009483 20 1 -0.000004192 -0.000008755 0.000001258 21 6 0.000014953 0.000004377 0.000006058 22 1 0.000007227 -0.000008845 0.000011902 23 1 -0.000000668 0.000014245 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054171 RMS 0.000016013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042767 RMS 0.000007298 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 23 26 33 36 42 43 45 46 47 48 49 50 52 53 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07702 0.00120 0.00464 0.01112 0.01165 Eigenvalues --- 0.01591 0.01798 0.01966 0.02327 0.02471 Eigenvalues --- 0.02612 0.03144 0.03598 0.03738 0.04491 Eigenvalues --- 0.04907 0.05063 0.05208 0.06128 0.06542 Eigenvalues --- 0.06890 0.07178 0.07501 0.07781 0.08347 Eigenvalues --- 0.08749 0.08983 0.09783 0.11015 0.11344 Eigenvalues --- 0.11997 0.12735 0.13164 0.14497 0.15444 Eigenvalues --- 0.16054 0.20660 0.21487 0.24731 0.24943 Eigenvalues --- 0.26176 0.27265 0.29360 0.29495 0.30294 Eigenvalues --- 0.35526 0.35557 0.35793 0.35802 0.35843 Eigenvalues --- 0.35854 0.36009 0.36056 0.36553 0.37123 Eigenvalues --- 0.37151 0.43141 0.45496 0.47743 0.58233 Eigenvalues --- 0.66389 1.10370 1.147541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.56509 0.49338 0.25441 -0.18494 -0.16750 D63 D2 D68 D29 D12 1 -0.14808 -0.13299 0.13144 0.13132 0.12683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00347 -0.00779 -0.00002 -0.07702 2 R2 0.06767 0.03158 0.00001 0.00120 3 R3 -0.00046 0.00210 0.00000 0.00464 4 R4 0.01776 -0.18494 -0.00001 0.01112 5 R5 0.00322 -0.00403 -0.00002 0.01165 6 R6 -0.34274 0.56509 0.00000 0.01591 7 R7 0.00339 -0.00195 0.00000 0.01798 8 R8 0.00322 -0.00399 0.00001 0.01966 9 R9 -0.33348 0.49338 -0.00001 0.02327 10 R10 0.06758 0.01434 0.00000 0.02471 11 R11 -0.00046 0.00377 0.00000 0.02612 12 R12 0.02604 -0.09648 0.00000 0.03144 13 R13 0.00111 -0.00218 -0.00001 0.03598 14 R14 0.00910 0.00074 0.00000 0.03738 15 R15 0.02570 -0.11204 0.00000 0.04491 16 R16 0.00111 -0.00217 0.00000 0.04907 17 R17 0.00879 0.00408 0.00000 0.05063 18 R18 -0.25474 0.25441 0.00001 0.05208 19 R19 -0.00023 0.00391 0.00000 0.06128 20 R20 -0.00023 0.00498 0.00001 0.06542 21 R21 0.00046 0.00106 0.00001 0.06890 22 R22 -0.00065 0.00324 -0.00001 0.07178 23 R23 -0.25892 -0.01299 0.00001 0.07501 24 R24 -0.00065 0.00238 -0.00002 0.07781 25 R25 0.00046 0.00145 0.00001 0.08347 26 A1 -0.06975 -0.01413 0.00001 0.08749 27 A2 0.00674 0.00564 0.00000 0.08983 28 A3 0.06199 0.00807 -0.00001 0.09783 29 A4 0.02993 0.03350 0.00002 0.11015 30 A5 -0.13675 0.00034 0.00000 0.11344 31 A6 0.06897 -0.06665 -0.00001 0.11997 32 A7 0.04995 0.02229 -0.00002 0.12735 33 A8 0.02111 -0.00583 0.00000 0.13164 34 A9 0.03017 -0.06415 0.00000 0.14497 35 A10 0.03029 0.02888 0.00001 0.15444 36 A11 0.05081 0.02461 0.00000 0.16054 37 A12 0.02975 0.01625 0.00001 0.20660 38 A13 -0.13803 -0.01094 0.00001 0.21487 39 A14 0.06604 -0.05186 0.00001 0.24731 40 A15 0.02491 -0.06842 0.00000 0.24943 41 A16 -0.06990 -0.01032 -0.00001 0.26176 42 A17 0.00682 -0.00501 0.00000 0.27265 43 A18 0.06207 0.01497 0.00000 0.29360 44 A19 0.04590 -0.04001 -0.00004 0.29495 45 A20 0.01183 -0.03672 -0.00001 0.30294 46 A21 0.04863 -0.01866 0.00001 0.35526 47 A22 0.03310 -0.06231 -0.00001 0.35557 48 A23 0.05262 0.00818 0.00000 0.35793 49 A24 -0.15679 0.01668 0.00000 0.35802 50 A25 0.06592 0.02221 0.00001 0.35843 51 A26 0.01614 -0.05020 0.00000 0.35854 52 A27 0.04042 0.00211 0.00000 0.36009 53 A28 0.03652 -0.08256 0.00000 0.36056 54 A29 0.05230 0.00758 0.00000 0.36553 55 A30 -0.15616 0.02862 0.00000 0.37123 56 A31 0.06570 0.01629 0.00000 0.37151 57 A32 0.05434 0.00819 0.00004 0.43141 58 A33 -0.00898 0.00613 -0.00001 0.45496 59 A34 -0.04400 -0.01808 -0.00002 0.47743 60 A35 0.05466 0.00219 0.00002 0.58233 61 A36 -0.00930 0.01185 0.00000 0.66389 62 A37 -0.04402 -0.01038 0.00000 1.10370 63 A38 -0.00289 -0.00521 0.00001 1.14754 64 A39 0.00164 -0.01249 0.000001000.00000 65 A40 0.05102 0.03546 0.000001000.00000 66 A41 0.00106 -0.00292 0.000001000.00000 67 A42 -0.04184 -0.02171 0.000001000.00000 68 A43 -0.00993 0.00553 0.000001000.00000 69 A44 0.05069 0.03560 0.000001000.00000 70 A45 0.00139 -0.02496 0.000001000.00000 71 A46 -0.00245 0.00809 0.000001000.00000 72 A47 -0.00967 -0.01491 0.000001000.00000 73 A48 -0.04191 -0.00302 0.000001000.00000 74 A49 0.00102 -0.00434 0.000001000.00000 75 D1 -0.11605 0.00575 0.000001000.00000 76 D2 0.00152 -0.13299 0.000001000.00000 77 D3 -0.06127 -0.01889 0.000001000.00000 78 D4 -0.00614 0.05139 0.000001000.00000 79 D5 0.11143 -0.08735 0.000001000.00000 80 D6 0.04864 0.02675 0.000001000.00000 81 D7 0.19898 0.00396 0.000001000.00000 82 D8 0.10079 -0.03669 0.000001000.00000 83 D9 -0.00019 -0.01745 0.000001000.00000 84 D10 0.18123 -0.12419 0.000001000.00000 85 D11 0.09730 -0.05802 0.000001000.00000 86 D12 -0.18077 0.12683 0.000001000.00000 87 D13 0.00065 0.02009 0.000001000.00000 88 D14 -0.08327 0.08626 0.000001000.00000 89 D15 -0.09746 0.04663 0.000001000.00000 90 D16 0.08397 -0.06010 0.000001000.00000 91 D17 0.00004 0.00606 0.000001000.00000 92 D18 -0.13825 -0.00062 0.000001000.00000 93 D19 -0.06941 -0.00508 0.000001000.00000 94 D20 0.01138 -0.00480 0.000001000.00000 95 D21 -0.07656 0.00943 0.000001000.00000 96 D22 -0.00772 0.00496 0.000001000.00000 97 D23 0.07307 0.00525 0.000001000.00000 98 D24 -0.00571 0.00648 0.000001000.00000 99 D25 0.06312 0.00201 0.000001000.00000 100 D26 0.14391 0.00230 0.000001000.00000 101 D27 0.11637 0.02358 0.000001000.00000 102 D28 0.00614 -0.01630 0.000001000.00000 103 D29 -0.00154 0.13132 0.000001000.00000 104 D30 -0.11176 0.09144 0.000001000.00000 105 D31 0.05340 0.01992 0.000001000.00000 106 D32 -0.05682 -0.01996 0.000001000.00000 107 D33 0.07766 -0.01631 0.000001000.00000 108 D34 0.00756 -0.01071 0.000001000.00000 109 D35 -0.07403 -0.01794 0.000001000.00000 110 D36 0.14032 -0.00127 0.000001000.00000 111 D37 0.07022 0.00433 0.000001000.00000 112 D38 -0.01137 -0.00290 0.000001000.00000 113 D39 0.00593 -0.01950 0.000001000.00000 114 D40 -0.06416 -0.01389 0.000001000.00000 115 D41 -0.14576 -0.02113 0.000001000.00000 116 D42 -0.19908 -0.01445 0.000001000.00000 117 D43 -0.10065 0.02118 0.000001000.00000 118 D44 -0.06638 0.01500 0.000001000.00000 119 D45 -0.06604 0.00017 0.000001000.00000 120 D46 0.01326 -0.02714 0.000001000.00000 121 D47 0.01360 -0.04197 0.000001000.00000 122 D48 -0.07583 0.10703 0.000001000.00000 123 D49 -0.07549 0.09219 0.000001000.00000 124 D50 0.04072 -0.01806 0.000001000.00000 125 D51 0.04141 -0.03130 0.000001000.00000 126 D52 0.05981 -0.01203 0.000001000.00000 127 D53 0.04527 -0.09572 0.000001000.00000 128 D54 0.04596 -0.10896 0.000001000.00000 129 D55 0.06436 -0.08969 0.000001000.00000 130 D56 -0.04291 0.03196 0.000001000.00000 131 D57 -0.04222 0.01873 0.000001000.00000 132 D58 -0.02382 0.03799 0.000001000.00000 133 D59 0.05933 -0.02673 0.000001000.00000 134 D60 0.05909 -0.04615 0.000001000.00000 135 D61 -0.01320 -0.00070 0.000001000.00000 136 D62 -0.01344 -0.02011 0.000001000.00000 137 D63 0.07550 -0.14808 0.000001000.00000 138 D64 0.07525 -0.16750 0.000001000.00000 139 D65 -0.05254 0.02794 0.000001000.00000 140 D66 -0.03415 0.01418 0.000001000.00000 141 D67 -0.03343 -0.00089 0.000001000.00000 142 D68 -0.06427 0.13144 0.000001000.00000 143 D69 -0.04587 0.11768 0.000001000.00000 144 D70 -0.04515 0.10261 0.000001000.00000 145 D71 0.02355 -0.01022 0.000001000.00000 146 D72 0.04194 -0.02397 0.000001000.00000 147 D73 0.04266 -0.03905 0.000001000.00000 148 D74 0.00041 0.02032 0.000001000.00000 149 D75 0.00507 0.03833 0.000001000.00000 150 D76 -0.00440 0.03610 0.000001000.00000 151 D77 0.00026 0.05411 0.000001000.00000 152 D78 -0.00016 -0.02141 0.000001000.00000 153 D79 -0.02636 -0.00234 0.000001000.00000 154 D80 0.00260 0.01377 0.000001000.00000 155 D81 -0.00266 -0.02459 0.000001000.00000 156 D82 -0.02886 -0.00552 0.000001000.00000 157 D83 0.00010 0.01059 0.000001000.00000 158 D84 0.02636 -0.01179 0.000001000.00000 159 D85 0.00016 0.00728 0.000001000.00000 160 D86 0.02912 0.02339 0.000001000.00000 RFO step: Lambda0=3.393561473D-09 Lambda=-2.31393839D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098563 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79839 -0.00001 0.00000 -0.00018 -0.00018 2.79821 R2 2.63431 0.00002 0.00000 0.00017 0.00017 2.63448 R3 2.25205 0.00001 0.00000 0.00002 0.00002 2.25207 R4 2.58941 -0.00003 0.00000 -0.00015 -0.00015 2.58926 R5 2.01272 0.00000 0.00000 -0.00002 -0.00002 2.01270 R6 4.21417 0.00001 0.00000 0.00123 0.00123 4.21540 R7 2.79812 0.00001 0.00000 0.00010 0.00010 2.79822 R8 2.01270 0.00000 0.00000 0.00003 0.00003 2.01273 R9 4.21721 -0.00004 0.00000 -0.00166 -0.00166 4.21555 R10 2.63461 0.00000 0.00000 -0.00006 -0.00006 2.63454 R11 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R12 2.59030 0.00001 0.00000 0.00014 0.00014 2.59044 R13 2.02960 0.00000 0.00000 0.00002 0.00002 2.02962 R14 2.86806 -0.00002 0.00000 -0.00009 -0.00009 2.86797 R15 2.59048 -0.00001 0.00000 -0.00007 -0.00007 2.59040 R16 2.02962 0.00000 0.00000 -0.00002 -0.00002 2.02961 R17 2.86817 -0.00003 0.00000 -0.00017 -0.00017 2.86800 R18 2.63839 -0.00002 0.00000 -0.00005 -0.00005 2.63834 R19 2.02615 0.00000 0.00000 0.00000 0.00000 2.02615 R20 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R21 2.04408 -0.00001 0.00000 -0.00001 -0.00001 2.04407 R22 2.05031 0.00001 0.00000 0.00002 0.00002 2.05033 R23 2.94828 0.00000 0.00000 -0.00001 -0.00001 2.94827 R24 2.05032 -0.00001 0.00000 -0.00001 -0.00001 2.05030 R25 2.04406 0.00001 0.00000 0.00004 0.00004 2.04409 A1 1.85214 0.00000 0.00000 -0.00003 -0.00003 1.85211 A2 2.29242 0.00000 0.00000 0.00012 0.00012 2.29254 A3 2.13858 0.00000 0.00000 -0.00009 -0.00009 2.13849 A4 1.88786 0.00001 0.00000 0.00016 0.00016 1.88802 A5 2.10301 0.00000 0.00000 0.00019 0.00019 2.10319 A6 1.64805 0.00000 0.00000 -0.00062 -0.00062 1.64743 A7 2.21543 0.00000 0.00000 0.00005 0.00005 2.21547 A8 1.87843 0.00000 0.00000 -0.00013 -0.00013 1.87831 A9 1.55888 0.00000 0.00000 -0.00022 -0.00022 1.55866 A10 1.88802 0.00000 0.00000 -0.00008 -0.00008 1.88793 A11 2.21562 0.00000 0.00000 -0.00012 -0.00012 2.21550 A12 1.87800 0.00001 0.00000 0.00019 0.00019 1.87819 A13 2.10308 0.00000 0.00000 -0.00008 -0.00008 2.10301 A14 1.64744 -0.00001 0.00000 0.00049 0.00049 1.64794 A15 1.55884 0.00000 0.00000 0.00003 0.00004 1.55887 A16 1.85210 0.00000 0.00000 0.00005 0.00005 1.85215 A17 2.29262 0.00000 0.00000 -0.00007 -0.00007 2.29255 A18 2.13842 0.00000 0.00000 0.00002 0.00002 2.13844 A19 1.93226 -0.00001 0.00000 -0.00004 -0.00004 1.93222 A20 1.70887 0.00000 0.00000 0.00012 0.00012 1.70899 A21 1.71734 -0.00001 0.00000 0.00012 0.00012 1.71746 A22 1.63873 0.00001 0.00000 0.00004 0.00004 1.63877 A23 2.07997 0.00001 0.00000 -0.00005 -0.00005 2.07992 A24 2.09676 -0.00001 0.00000 0.00010 0.00010 2.09686 A25 2.03526 0.00000 0.00000 -0.00016 -0.00016 2.03510 A26 1.70937 -0.00001 0.00000 -0.00023 -0.00023 1.70914 A27 1.71724 0.00001 0.00000 -0.00006 -0.00006 1.71718 A28 1.63884 0.00000 0.00000 -0.00002 -0.00002 1.63882 A29 2.07983 0.00000 0.00000 0.00006 0.00006 2.07989 A30 2.09687 0.00000 0.00000 -0.00011 -0.00011 2.09676 A31 2.03509 0.00000 0.00000 0.00017 0.00017 2.03527 A32 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A33 2.09486 0.00000 0.00000 0.00003 0.00003 2.09488 A34 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A35 2.07489 0.00000 0.00000 0.00000 0.00000 2.07488 A36 2.09494 0.00000 0.00000 -0.00007 -0.00007 2.09486 A37 2.08568 0.00000 0.00000 0.00005 0.00005 2.08573 A38 1.93134 -0.00001 0.00000 -0.00024 -0.00024 1.93110 A39 1.86461 0.00000 0.00000 0.00013 0.00013 1.86474 A40 1.96303 0.00000 0.00000 -0.00001 -0.00001 1.96302 A41 1.86321 0.00000 0.00000 0.00003 0.00003 1.86324 A42 1.93865 0.00000 0.00000 -0.00012 -0.00012 1.93853 A43 1.89841 0.00001 0.00000 0.00022 0.00022 1.89863 A44 1.96295 0.00000 0.00000 0.00004 0.00004 1.96299 A45 1.86485 0.00000 0.00000 -0.00010 -0.00010 1.86476 A46 1.93119 -0.00001 0.00000 -0.00003 -0.00003 1.93116 A47 1.89857 0.00000 0.00000 -0.00003 -0.00003 1.89854 A48 1.93853 0.00001 0.00000 0.00004 0.00004 1.93858 A49 1.86319 0.00000 0.00000 0.00007 0.00007 1.86325 D1 -0.08786 0.00000 0.00000 0.00028 0.00028 -0.08757 D2 -2.84544 0.00000 0.00000 -0.00066 -0.00066 -2.84610 D3 1.83523 0.00000 0.00000 -0.00006 -0.00006 1.83517 D4 3.06446 0.00000 0.00000 0.00041 0.00041 3.06487 D5 0.30687 0.00000 0.00000 -0.00053 -0.00053 0.30634 D6 -1.29564 0.00000 0.00000 0.00007 0.00007 -1.29557 D7 0.14697 0.00000 0.00000 -0.00034 -0.00034 0.14663 D8 -3.00417 -0.00001 0.00000 -0.00046 -0.00046 -3.00462 D9 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D10 -2.72679 0.00000 0.00000 0.00063 0.00063 -2.72616 D11 1.76082 -0.00001 0.00000 0.00048 0.00048 1.76130 D12 2.72603 0.00000 0.00000 0.00094 0.00094 2.72697 D13 -0.00094 0.00000 0.00000 0.00168 0.00168 0.00075 D14 -1.79651 0.00000 0.00000 0.00153 0.00153 -1.79498 D15 -1.76125 0.00000 0.00000 0.00056 0.00056 -1.76069 D16 1.79497 0.00000 0.00000 0.00131 0.00131 1.79627 D17 -0.00061 0.00000 0.00000 0.00116 0.00116 0.00055 D18 -0.94933 0.00000 0.00000 -0.00090 -0.00090 -0.95024 D19 1.16591 0.00000 0.00000 -0.00092 -0.00092 1.16499 D20 -3.06427 0.00000 0.00000 -0.00075 -0.00075 -3.06502 D21 0.98193 0.00000 0.00000 -0.00098 -0.00098 0.98094 D22 3.09717 0.00000 0.00000 -0.00100 -0.00100 3.09617 D23 -1.13301 0.00000 0.00000 -0.00083 -0.00083 -1.13384 D24 -3.05307 0.00000 0.00000 -0.00105 -0.00105 -3.05412 D25 -0.93783 0.00000 0.00000 -0.00107 -0.00107 -0.93889 D26 1.11518 0.00000 0.00000 -0.00090 -0.00090 1.11428 D27 0.08755 0.00000 0.00000 -0.00008 -0.00008 0.08747 D28 -3.06463 0.00000 0.00000 -0.00027 -0.00027 -3.06490 D29 2.84620 0.00000 0.00000 -0.00078 -0.00078 2.84542 D30 -0.30598 0.00000 0.00000 -0.00097 -0.00097 -0.30695 D31 -1.83488 -0.00001 0.00000 -0.00045 -0.00045 -1.83533 D32 1.29613 -0.00001 0.00000 -0.00064 -0.00064 1.29549 D33 -0.98089 0.00000 0.00000 -0.00101 -0.00101 -0.98190 D34 -3.09618 0.00000 0.00000 -0.00102 -0.00102 -3.09720 D35 1.13383 0.00000 0.00000 -0.00089 -0.00089 1.13295 D36 0.95023 0.00001 0.00000 -0.00088 -0.00088 0.94935 D37 -1.16506 0.00000 0.00000 -0.00089 -0.00089 -1.16595 D38 3.06495 0.00000 0.00000 -0.00075 -0.00075 3.06420 D39 3.05403 0.00001 0.00000 -0.00094 -0.00094 3.05308 D40 0.93874 0.00000 0.00000 -0.00095 -0.00095 0.93778 D41 -1.11444 0.00000 0.00000 -0.00082 -0.00082 -1.11526 D42 -0.14686 0.00000 0.00000 0.00027 0.00027 -0.14659 D43 3.00415 0.00000 0.00000 0.00044 0.00044 3.00460 D44 1.13099 0.00000 0.00000 0.00000 0.00000 1.13099 D45 -1.75881 0.00000 0.00000 0.00009 0.00009 -1.75872 D46 2.95078 0.00000 0.00000 0.00020 0.00020 2.95098 D47 0.06098 0.00000 0.00000 0.00029 0.00029 0.06126 D48 -0.60041 -0.00001 0.00000 -0.00014 -0.00014 -0.60055 D49 2.79297 -0.00001 0.00000 -0.00005 -0.00005 2.79292 D50 0.97427 0.00000 0.00000 -0.00173 -0.00173 0.97255 D51 2.99615 -0.00001 0.00000 -0.00174 -0.00174 2.99441 D52 -1.20531 0.00000 0.00000 -0.00138 -0.00138 -1.20669 D53 2.74542 0.00000 0.00000 -0.00154 -0.00154 2.74388 D54 -1.51589 0.00000 0.00000 -0.00155 -0.00155 -1.51744 D55 0.56584 0.00001 0.00000 -0.00120 -0.00120 0.56464 D56 -0.79563 0.00000 0.00000 -0.00185 -0.00185 -0.79748 D57 1.22625 0.00000 0.00000 -0.00186 -0.00186 1.22439 D58 -2.97521 0.00000 0.00000 -0.00151 -0.00151 -2.97672 D59 -1.13110 0.00001 0.00000 0.00000 0.00000 -1.13110 D60 1.75851 0.00001 0.00000 0.00012 0.00012 1.75864 D61 -2.95103 0.00000 0.00000 0.00020 0.00020 -2.95083 D62 -0.06141 0.00000 0.00000 0.00032 0.00032 -0.06109 D63 0.60076 0.00000 0.00000 -0.00019 -0.00019 0.60057 D64 -2.79282 0.00000 0.00000 -0.00006 -0.00006 -2.79288 D65 1.20748 -0.00001 0.00000 -0.00147 -0.00147 1.20602 D66 -2.99368 -0.00001 0.00000 -0.00154 -0.00154 -2.99522 D67 -0.97177 -0.00001 0.00000 -0.00153 -0.00153 -0.97330 D68 -0.56433 0.00000 0.00000 -0.00117 -0.00117 -0.56550 D69 1.51769 0.00000 0.00000 -0.00124 -0.00124 1.51645 D70 -2.74358 -0.00001 0.00000 -0.00123 -0.00123 -2.74481 D71 2.97730 0.00000 0.00000 -0.00152 -0.00152 2.97578 D72 -1.22386 0.00000 0.00000 -0.00159 -0.00159 -1.22545 D73 0.79805 0.00000 0.00000 -0.00158 -0.00158 0.79647 D74 -0.00063 0.00000 0.00000 0.00083 0.00083 0.00020 D75 2.89053 0.00000 0.00000 0.00072 0.00072 2.89125 D76 -2.89159 0.00000 0.00000 0.00070 0.00070 -2.89088 D77 -0.00042 0.00000 0.00000 0.00060 0.00060 0.00017 D78 -0.00109 0.00000 0.00000 0.00168 0.00168 0.00058 D79 -2.06335 0.00000 0.00000 0.00179 0.00179 -2.06156 D80 2.17412 -0.00001 0.00000 0.00170 0.00170 2.17582 D81 -2.17666 0.00001 0.00000 0.00209 0.00209 -2.17457 D82 2.04427 0.00001 0.00000 0.00221 0.00221 2.04648 D83 -0.00145 0.00000 0.00000 0.00212 0.00212 0.00067 D84 2.06081 0.00000 0.00000 0.00198 0.00198 2.06279 D85 -0.00144 0.00000 0.00000 0.00210 0.00210 0.00065 D86 -2.04716 0.00000 0.00000 0.00201 0.00201 -2.04515 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004019 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-1.139729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338787 1.157695 0.063948 2 6 0 0.274558 0.698385 -0.857502 3 6 0 0.269432 -0.671782 -0.855424 4 6 0 1.330181 -1.136124 0.067523 5 8 0 1.849729 0.009811 0.667965 6 1 0 -0.086669 1.338618 -1.628219 7 1 0 -0.096007 -1.311663 -1.624467 8 8 0 1.742673 2.249639 0.318480 9 8 0 1.725926 -2.230230 0.325487 10 6 0 -1.405573 -1.338506 0.458420 11 6 0 -1.394553 1.381825 0.455118 12 6 0 -1.021284 0.719599 1.595807 13 6 0 -1.027052 -0.676536 1.597547 14 1 0 -1.245466 -2.398401 0.391182 15 1 0 -1.225567 2.440161 0.385185 16 1 0 -0.516215 1.246515 2.381210 17 1 0 -0.526487 -1.205656 2.384344 18 6 0 -2.480203 -0.755135 -0.440553 19 1 0 -2.390045 -1.145348 -1.445353 20 1 0 -3.433900 -1.100449 -0.055296 21 6 0 -2.474200 0.805008 -0.442102 22 1 0 -3.424974 1.158312 -0.056910 23 1 0 -2.381722 1.192574 -1.447731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480750 0.000000 3 C 2.309924 1.370178 0.000000 4 C 2.293838 2.309856 1.480754 0.000000 5 O 1.394107 2.298336 2.298395 1.394141 0.000000 6 H 2.219930 1.065077 2.183055 3.317733 3.284483 7 H 3.317697 2.183082 1.065092 2.219832 3.284422 8 O 1.191743 2.438172 3.476088 3.420017 2.269455 9 O 3.419987 3.476020 2.438173 1.191733 2.269450 10 C 3.730703 2.950156 2.230773 2.770940 3.529711 11 C 2.770270 2.230694 2.950198 3.730211 3.528894 12 C 2.847535 2.774596 3.100068 3.362849 3.099582 13 C 3.363559 3.100301 2.774520 2.847586 3.100172 14 H 4.408091 3.668756 2.613457 2.886530 3.931453 15 H 2.885104 2.613127 3.668558 4.407104 3.929886 16 H 2.969618 3.378614 3.843554 3.799907 3.172118 17 H 3.801173 3.844036 3.378551 2.969800 3.173282 18 C 4.300945 3.142495 2.782006 3.862942 4.534563 19 H 4.635319 3.293178 2.764977 4.016087 4.876083 20 H 5.281286 4.199047 3.812955 4.765798 5.447249 21 C 3.862557 2.782013 3.143129 4.301282 4.534418 22 H 4.765294 3.813006 4.199465 5.281233 5.446741 23 H 4.016040 2.765577 3.294733 4.636491 4.876502 6 7 8 9 10 6 H 0.000000 7 H 2.650301 0.000000 8 O 2.822425 4.454061 0.000000 9 O 4.454116 2.822326 4.479905 0.000000 10 C 3.641507 2.460509 4.775544 3.258700 0.000000 11 C 2.460228 3.642221 3.257907 4.775053 2.720356 12 C 3.413361 3.918205 3.407645 4.226390 2.382672 13 C 3.918002 3.413445 4.227279 3.407490 1.370800 14 H 4.402966 2.562244 5.526168 2.976872 1.074026 15 H 2.562085 4.403498 2.975096 5.525163 3.783661 16 H 4.033425 4.771405 3.219268 4.619626 3.342217 17 H 4.771524 4.033251 4.621249 3.219007 2.121232 18 C 3.394608 2.719516 5.238079 4.522636 1.517664 19 H 3.392502 2.307022 5.631731 4.610212 2.151940 20 H 4.430248 3.694379 6.177354 5.295772 2.105870 21 C 2.718808 3.396187 4.521886 5.238599 2.558820 22 H 3.694023 4.431708 5.294949 6.177395 3.252330 23 H 2.306767 3.395134 4.609503 5.633175 3.315516 11 12 13 14 15 11 C 0.000000 12 C 1.370783 0.000000 13 C 2.382657 1.396149 0.000000 14 H 3.783706 3.350121 2.113727 0.000000 15 H 1.074021 2.113686 3.350079 4.838607 0.000000 16 H 2.121231 1.072191 2.138506 4.216330 2.431478 17 H 3.342232 2.138510 1.072186 2.431516 4.216317 18 C 2.558801 2.906896 2.504331 2.217359 3.530704 19 H 3.315026 3.821019 3.367012 2.500613 4.190794 20 H 3.252867 3.443753 2.950340 2.583267 4.196031 21 C 1.517682 2.504263 2.906781 3.530719 2.217479 22 H 2.105882 2.949859 3.442953 4.195385 2.583791 23 H 2.152011 3.367138 3.821311 4.191394 2.500550 16 17 18 19 20 16 H 0.000000 17 H 2.452194 0.000000 18 C 3.978215 3.464104 0.000000 19 H 4.886188 4.259468 1.081674 0.000000 20 H 4.467403 3.796836 1.084990 1.738939 0.000000 21 C 3.464062 3.978084 1.560155 2.194876 2.168273 22 H 3.796457 4.466463 2.168191 2.881961 2.258779 23 H 4.259556 4.886533 2.194920 2.337937 2.881650 21 22 23 21 C 0.000000 22 H 1.084974 0.000000 23 H 1.081688 1.738945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.455641 1.146995 -0.221831 2 6 0 0.345097 0.685030 -1.085487 3 6 0 0.345217 -0.685148 -1.085522 4 6 0 1.455822 -1.146843 -0.221793 5 8 0 2.002635 0.000149 0.351822 6 1 0 -0.059470 1.325060 -1.834536 7 1 0 -0.058677 -1.325241 -1.834902 8 8 0 1.868549 2.240084 0.012504 9 8 0 1.868965 -2.239821 0.012600 10 6 0 -1.254159 -1.360302 0.315376 11 6 0 -1.253510 1.360054 0.316223 12 6 0 -0.816928 0.697509 1.434022 13 6 0 -0.817371 -0.698639 1.433638 14 1 0 -1.093937 -2.419471 0.237775 15 1 0 -1.092493 2.419135 0.239143 16 1 0 -0.272304 1.225146 2.192030 17 1 0 -0.273218 -1.227048 2.191442 18 6 0 -2.377779 -0.779669 -0.523460 19 1 0 -2.340359 -1.167988 -1.532334 20 1 0 -3.308066 -1.129224 -0.088052 21 6 0 -2.377705 0.780486 -0.522613 22 1 0 -3.307691 1.129554 -0.086210 23 1 0 -2.340924 1.169949 -1.531084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366579 0.8950483 0.6725450 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6989733017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000025 -0.000107 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368192 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0019 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 0.000007231 0.000014305 0.000009292 2 6 -0.000039468 0.000054074 0.000011338 3 6 -0.000009613 -0.000052267 -0.000005454 4 6 0.000018465 -0.000007842 0.000022112 5 8 -0.000006509 -0.000010943 -0.000015343 6 1 0.000032377 0.000003368 -0.000013109 7 1 -0.000002491 0.000002676 0.000007007 8 8 -0.000001165 -0.000004831 -0.000008399 9 8 -0.000000752 -0.000002152 -0.000006192 10 6 0.000036233 0.000014594 0.000010009 11 6 0.000023920 -0.000014075 0.000000353 12 6 -0.000006924 -0.000003987 0.000010627 13 6 -0.000006625 -0.000000242 -0.000000875 14 1 0.000012072 0.000002303 -0.000003225 15 1 -0.000003896 0.000002453 -0.000005366 16 1 -0.000008247 -0.000002129 0.000002785 17 1 -0.000002875 0.000000068 0.000003113 18 6 -0.000007417 -0.000007084 -0.000024050 19 1 -0.000014464 -0.000008478 -0.000000967 20 1 0.000002564 0.000016913 0.000000133 21 6 -0.000009168 0.000005232 -0.000008043 22 1 -0.000003138 -0.000000269 0.000004867 23 1 -0.000010109 -0.000001687 0.000009385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054074 RMS 0.000014802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045835 RMS 0.000006805 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 23 26 33 36 42 43 45 46 47 48 49 50 52 53 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07886 0.00120 0.00505 0.01148 0.01225 Eigenvalues --- 0.01657 0.01821 0.01924 0.02316 0.02450 Eigenvalues --- 0.02586 0.03146 0.03578 0.03755 0.04493 Eigenvalues --- 0.04906 0.05033 0.05215 0.06127 0.06552 Eigenvalues --- 0.06906 0.07165 0.07493 0.07679 0.08366 Eigenvalues --- 0.08715 0.08994 0.09749 0.10959 0.11347 Eigenvalues --- 0.12029 0.12702 0.13133 0.14485 0.15442 Eigenvalues --- 0.16063 0.20652 0.21507 0.24740 0.24942 Eigenvalues --- 0.26196 0.27275 0.29360 0.29656 0.30310 Eigenvalues --- 0.35528 0.35559 0.35794 0.35802 0.35848 Eigenvalues --- 0.35852 0.36009 0.36058 0.36586 0.37125 Eigenvalues --- 0.37153 0.43142 0.45629 0.47820 0.58237 Eigenvalues --- 0.66415 1.10370 1.147491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 R18 R4 D64 1 0.54218 0.52073 0.25297 -0.18610 -0.15839 D29 D63 D10 D68 D2 1 0.14432 -0.14130 -0.13794 0.12878 -0.12460 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00347 -0.00495 -0.00003 -0.07886 2 R2 0.06764 0.02854 0.00000 0.00120 3 R3 -0.00046 0.00173 -0.00001 0.00505 4 R4 0.01777 -0.18610 0.00000 0.01148 5 R5 0.00322 -0.00368 0.00001 0.01225 6 R6 -0.34285 0.54218 0.00000 0.01657 7 R7 0.00339 -0.00415 0.00001 0.01821 8 R8 0.00321 -0.00437 0.00001 0.01924 9 R9 -0.33326 0.52073 0.00000 0.02316 10 R10 0.06759 0.01367 0.00000 0.02450 11 R11 -0.00046 0.00373 0.00001 0.02586 12 R12 0.02602 -0.09818 0.00000 0.03146 13 R13 0.00111 -0.00213 0.00001 0.03578 14 R14 0.00915 -0.00201 0.00001 0.03755 15 R15 0.02570 -0.11141 0.00000 0.04493 16 R16 0.00111 -0.00194 0.00000 0.04906 17 R17 0.00877 0.00406 -0.00001 0.05033 18 R18 -0.25474 0.25297 0.00000 0.05215 19 R19 -0.00023 0.00381 0.00000 0.06127 20 R20 -0.00023 0.00504 0.00000 0.06552 21 R21 0.00046 0.00075 0.00001 0.06906 22 R22 -0.00065 0.00352 0.00000 0.07165 23 R23 -0.25893 -0.01165 0.00000 0.07493 24 R24 -0.00065 0.00201 -0.00001 0.07679 25 R25 0.00045 0.00162 0.00001 0.08366 26 A1 -0.06976 -0.01339 0.00001 0.08715 27 A2 0.00673 0.00378 -0.00001 0.08994 28 A3 0.06200 0.00918 -0.00001 0.09749 29 A4 0.02998 0.03135 -0.00002 0.10959 30 A5 -0.13672 -0.00038 -0.00001 0.11347 31 A6 0.06899 -0.06424 0.00002 0.12029 32 A7 0.04998 0.02047 -0.00002 0.12702 33 A8 0.02114 -0.00103 0.00001 0.13133 34 A9 0.03017 -0.06049 0.00000 0.14485 35 A10 0.03025 0.03006 0.00000 0.15442 36 A11 0.05081 0.02698 0.00001 0.16063 37 A12 0.02972 0.01082 0.00000 0.20652 38 A13 -0.13806 -0.00804 0.00000 0.21507 39 A14 0.06601 -0.05240 -0.00001 0.24740 40 A15 0.02491 -0.07683 0.00000 0.24942 41 A16 -0.06988 -0.00982 -0.00001 0.26196 42 A17 0.00681 -0.00504 -0.00001 0.27275 43 A18 0.06205 0.01453 -0.00001 0.29360 44 A19 0.04594 -0.04031 0.00004 0.29656 45 A20 0.01181 -0.04053 0.00002 0.30310 46 A21 0.04860 -0.01993 -0.00001 0.35528 47 A22 0.03314 -0.06663 0.00000 0.35559 48 A23 0.05262 0.00833 -0.00001 0.35794 49 A24 -0.15682 0.01884 0.00000 0.35802 50 A25 0.06592 0.02373 0.00000 0.35848 51 A26 0.01616 -0.04415 0.00000 0.35852 52 A27 0.04043 -0.00039 0.00000 0.36009 53 A28 0.03645 -0.07971 0.00000 0.36058 54 A29 0.05231 0.00781 0.00001 0.36586 55 A30 -0.15613 0.02749 0.00000 0.37125 56 A31 0.06570 0.01450 0.00000 0.37153 57 A32 0.05434 0.00749 -0.00003 0.43142 58 A33 -0.00899 0.00660 0.00001 0.45629 59 A34 -0.04400 -0.01736 0.00001 0.47820 60 A35 0.05466 0.00272 0.00001 0.58237 61 A36 -0.00929 0.01094 0.00002 0.66415 62 A37 -0.04403 -0.01075 0.00000 1.10370 63 A38 -0.00285 -0.00447 0.00000 1.14749 64 A39 0.00158 -0.01233 0.000001000.00000 65 A40 0.05106 0.03512 0.000001000.00000 66 A41 0.00107 -0.00285 0.000001000.00000 67 A42 -0.04184 -0.02041 0.000001000.00000 68 A43 -0.00996 0.00350 0.000001000.00000 69 A44 0.05065 0.03498 0.000001000.00000 70 A45 0.00143 -0.02594 0.000001000.00000 71 A46 -0.00246 0.00819 0.000001000.00000 72 A47 -0.00966 -0.01687 0.000001000.00000 73 A48 -0.04190 -0.00117 0.000001000.00000 74 A49 0.00101 -0.00279 0.000001000.00000 75 D1 -0.11609 0.00294 0.000001000.00000 76 D2 0.00165 -0.12460 0.000001000.00000 77 D3 -0.06130 -0.01610 0.000001000.00000 78 D4 -0.00620 0.04941 0.000001000.00000 79 D5 0.11154 -0.07813 0.000001000.00000 80 D6 0.04859 0.03036 0.000001000.00000 81 D7 0.19903 0.00509 0.000001000.00000 82 D8 0.10087 -0.03630 0.000001000.00000 83 D9 -0.00019 -0.01420 0.000001000.00000 84 D10 0.18117 -0.13794 0.000001000.00000 85 D11 0.09726 -0.05705 0.000001000.00000 86 D12 -0.18081 0.11825 0.000001000.00000 87 D13 0.00056 -0.00549 0.000001000.00000 88 D14 -0.08335 0.07540 0.000001000.00000 89 D15 -0.09749 0.04611 0.000001000.00000 90 D16 0.08388 -0.07763 0.000001000.00000 91 D17 -0.00003 0.00326 0.000001000.00000 92 D18 -0.13815 0.00184 0.000001000.00000 93 D19 -0.06932 -0.00145 0.000001000.00000 94 D20 0.01146 -0.00279 0.000001000.00000 95 D21 -0.07644 0.01147 0.000001000.00000 96 D22 -0.00761 0.00818 0.000001000.00000 97 D23 0.07317 0.00684 0.000001000.00000 98 D24 -0.00559 0.00919 0.000001000.00000 99 D25 0.06325 0.00590 0.000001000.00000 100 D26 0.14403 0.00456 0.000001000.00000 101 D27 0.11640 0.02096 0.000001000.00000 102 D28 0.00617 -0.01454 0.000001000.00000 103 D29 -0.00135 0.14432 0.000001000.00000 104 D30 -0.11159 0.10882 0.000001000.00000 105 D31 0.05346 0.02307 0.000001000.00000 106 D32 -0.05678 -0.01243 0.000001000.00000 107 D33 0.07778 -0.01364 0.000001000.00000 108 D34 0.00767 -0.00688 0.000001000.00000 109 D35 -0.07393 -0.01459 0.000001000.00000 110 D36 0.14043 0.00136 0.000001000.00000 111 D37 0.07032 0.00813 0.000001000.00000 112 D38 -0.01128 0.00042 0.000001000.00000 113 D39 0.00604 -0.01472 0.000001000.00000 114 D40 -0.06406 -0.00796 0.000001000.00000 115 D41 -0.14567 -0.01566 0.000001000.00000 116 D42 -0.19914 -0.01365 0.000001000.00000 117 D43 -0.10067 0.01809 0.000001000.00000 118 D44 -0.06636 0.01431 0.000001000.00000 119 D45 -0.06603 0.00289 0.000001000.00000 120 D46 0.01325 -0.03162 0.000001000.00000 121 D47 0.01358 -0.04304 0.000001000.00000 122 D48 -0.07582 0.11326 0.000001000.00000 123 D49 -0.07549 0.10184 0.000001000.00000 124 D50 0.04091 -0.01171 0.000001000.00000 125 D51 0.04159 -0.02439 0.000001000.00000 126 D52 0.05996 -0.00769 0.000001000.00000 127 D53 0.04543 -0.09606 0.000001000.00000 128 D54 0.04612 -0.10874 0.000001000.00000 129 D55 0.06449 -0.09204 0.000001000.00000 130 D56 -0.04271 0.04175 0.000001000.00000 131 D57 -0.04202 0.02908 0.000001000.00000 132 D58 -0.02365 0.04578 0.000001000.00000 133 D59 0.05933 -0.02675 0.000001000.00000 134 D60 0.05907 -0.04384 0.000001000.00000 135 D61 -0.01320 -0.00153 0.000001000.00000 136 D62 -0.01347 -0.01862 0.000001000.00000 137 D63 0.07549 -0.14130 0.000001000.00000 138 D64 0.07522 -0.15839 0.000001000.00000 139 D65 -0.05239 0.03390 0.000001000.00000 140 D66 -0.03399 0.01674 0.000001000.00000 141 D67 -0.03326 0.00301 0.000001000.00000 142 D68 -0.06413 0.12878 0.000001000.00000 143 D69 -0.04573 0.11162 0.000001000.00000 144 D70 -0.04500 0.09789 0.000001000.00000 145 D71 0.02369 -0.00591 0.000001000.00000 146 D72 0.04209 -0.02307 0.000001000.00000 147 D73 0.04282 -0.03680 0.000001000.00000 148 D74 0.00030 0.01148 0.000001000.00000 149 D75 0.00497 0.02601 0.000001000.00000 150 D76 -0.00447 0.02499 0.000001000.00000 151 D77 0.00020 0.03952 0.000001000.00000 152 D78 -0.00029 -0.02037 0.000001000.00000 153 D79 -0.02652 0.00157 0.000001000.00000 154 D80 0.00245 0.01590 0.000001000.00000 155 D81 -0.00286 -0.02527 0.000001000.00000 156 D82 -0.02909 -0.00332 0.000001000.00000 157 D83 -0.00012 0.01101 0.000001000.00000 158 D84 0.02619 -0.01207 0.000001000.00000 159 D85 -0.00004 0.00987 0.000001000.00000 160 D86 0.02892 0.02420 0.000001000.00000 RFO step: Lambda0=1.341015220D-08 Lambda=-6.06660087D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032612 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79821 0.00000 0.00000 0.00006 0.00006 2.79827 R2 2.63448 0.00001 0.00000 -0.00002 -0.00002 2.63446 R3 2.25207 -0.00001 0.00000 -0.00001 -0.00001 2.25206 R4 2.58926 0.00005 0.00000 0.00003 0.00003 2.58929 R5 2.01270 0.00000 0.00000 0.00000 0.00000 2.01271 R6 4.21540 0.00001 0.00000 0.00008 0.00008 4.21548 R7 2.79822 0.00001 0.00000 0.00000 0.00000 2.79822 R8 2.01273 -0.00001 0.00000 -0.00002 -0.00002 2.01271 R9 4.21555 -0.00002 0.00000 0.00056 0.00056 4.21611 R10 2.63454 0.00000 0.00000 0.00001 0.00001 2.63456 R11 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R12 2.59044 -0.00001 0.00000 -0.00008 -0.00008 2.59035 R13 2.02962 0.00000 0.00000 0.00000 0.00000 2.02961 R14 2.86797 0.00003 0.00000 0.00006 0.00006 2.86803 R15 2.59040 0.00001 0.00000 -0.00003 -0.00003 2.59038 R16 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R17 2.86800 0.00001 0.00000 0.00005 0.00005 2.86805 R18 2.63834 -0.00001 0.00000 0.00007 0.00007 2.63840 R19 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R20 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R21 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R22 2.05033 -0.00001 0.00000 -0.00001 -0.00001 2.05032 R23 2.94827 0.00000 0.00000 0.00001 0.00001 2.94827 R24 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R25 2.04409 -0.00001 0.00000 -0.00002 -0.00002 2.04407 A1 1.85211 0.00000 0.00000 0.00001 0.00001 1.85212 A2 2.29254 0.00000 0.00000 -0.00004 -0.00004 2.29250 A3 2.13849 0.00001 0.00000 0.00003 0.00003 2.13851 A4 1.88802 -0.00001 0.00000 -0.00005 -0.00005 1.88797 A5 2.10319 0.00000 0.00000 -0.00008 -0.00008 2.10311 A6 1.64743 0.00001 0.00000 0.00018 0.00018 1.64762 A7 2.21547 0.00000 0.00000 0.00003 0.00003 2.21551 A8 1.87831 -0.00001 0.00000 -0.00001 -0.00001 1.87829 A9 1.55866 0.00001 0.00000 0.00006 0.00006 1.55872 A10 1.88793 0.00000 0.00000 0.00005 0.00005 1.88798 A11 2.21550 0.00000 0.00000 0.00003 0.00003 2.21553 A12 1.87819 0.00000 0.00000 -0.00003 -0.00003 1.87816 A13 2.10301 0.00000 0.00000 0.00004 0.00004 2.10304 A14 1.64794 0.00000 0.00000 -0.00021 -0.00021 1.64773 A15 1.55887 0.00000 0.00000 -0.00005 -0.00005 1.55883 A16 1.85215 -0.00001 0.00000 -0.00003 -0.00003 1.85211 A17 2.29255 0.00000 0.00000 0.00001 0.00001 2.29256 A18 2.13844 0.00001 0.00000 0.00002 0.00002 2.13846 A19 1.93222 0.00002 0.00000 0.00003 0.00003 1.93225 A20 1.70899 0.00001 0.00000 0.00003 0.00003 1.70902 A21 1.71746 -0.00001 0.00000 -0.00012 -0.00012 1.71734 A22 1.63877 0.00001 0.00000 -0.00004 -0.00004 1.63873 A23 2.07992 0.00000 0.00000 0.00001 0.00001 2.07993 A24 2.09686 0.00000 0.00000 -0.00003 -0.00003 2.09683 A25 2.03510 0.00000 0.00000 0.00007 0.00007 2.03517 A26 1.70914 0.00000 0.00000 0.00002 0.00002 1.70916 A27 1.71718 0.00000 0.00000 -0.00001 -0.00001 1.71717 A28 1.63882 0.00001 0.00000 0.00001 0.00001 1.63883 A29 2.07989 0.00000 0.00000 0.00003 0.00003 2.07992 A30 2.09676 0.00000 0.00000 0.00002 0.00002 2.09678 A31 2.03527 0.00000 0.00000 -0.00006 -0.00006 2.03521 A32 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A33 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A34 2.08572 0.00000 0.00000 -0.00001 -0.00001 2.08571 A35 2.07488 0.00000 0.00000 0.00001 0.00001 2.07490 A36 2.09486 0.00000 0.00000 0.00003 0.00003 2.09490 A37 2.08573 0.00000 0.00000 -0.00003 -0.00003 2.08570 A38 1.93110 0.00001 0.00000 0.00012 0.00012 1.93121 A39 1.86474 0.00000 0.00000 -0.00004 -0.00004 1.86471 A40 1.96302 -0.00001 0.00000 -0.00001 -0.00001 1.96301 A41 1.86324 0.00000 0.00000 -0.00003 -0.00003 1.86321 A42 1.93853 0.00000 0.00000 0.00008 0.00008 1.93861 A43 1.89863 -0.00001 0.00000 -0.00013 -0.00013 1.89851 A44 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A45 1.86476 0.00000 0.00000 -0.00002 -0.00002 1.86474 A46 1.93116 0.00000 0.00000 0.00003 0.00003 1.93119 A47 1.89854 0.00000 0.00000 -0.00002 -0.00002 1.89852 A48 1.93858 0.00000 0.00000 0.00002 0.00002 1.93860 A49 1.86325 0.00000 0.00000 -0.00003 -0.00003 1.86322 D1 -0.08757 0.00000 0.00000 0.00004 0.00004 -0.08754 D2 -2.84610 0.00001 0.00000 0.00026 0.00026 -2.84584 D3 1.83517 -0.00001 0.00000 0.00008 0.00008 1.83525 D4 3.06487 0.00000 0.00000 -0.00003 -0.00003 3.06484 D5 0.30634 0.00001 0.00000 0.00019 0.00019 0.30654 D6 -1.29557 -0.00001 0.00000 0.00002 0.00002 -1.29555 D7 0.14663 0.00000 0.00000 -0.00001 -0.00001 0.14661 D8 -3.00462 0.00000 0.00000 0.00004 0.00004 -3.00458 D9 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D10 -2.72616 0.00000 0.00000 -0.00034 -0.00034 -2.72650 D11 1.76130 0.00000 0.00000 -0.00027 -0.00027 1.76103 D12 2.72697 -0.00001 0.00000 -0.00031 -0.00031 2.72666 D13 0.00075 -0.00001 0.00000 -0.00061 -0.00061 0.00013 D14 -1.79498 -0.00001 0.00000 -0.00054 -0.00054 -1.79552 D15 -1.76069 0.00000 0.00000 -0.00022 -0.00022 -1.76091 D16 1.79627 0.00000 0.00000 -0.00052 -0.00052 1.79575 D17 0.00055 0.00000 0.00000 -0.00045 -0.00045 0.00010 D18 -0.95024 0.00000 0.00000 0.00037 0.00037 -0.94986 D19 1.16499 0.00000 0.00000 0.00041 0.00041 1.16540 D20 -3.06502 0.00000 0.00000 0.00034 0.00034 -3.06467 D21 0.98094 0.00000 0.00000 0.00038 0.00038 0.98133 D22 3.09617 0.00000 0.00000 0.00042 0.00042 3.09659 D23 -1.13384 0.00000 0.00000 0.00036 0.00036 -1.13348 D24 -3.05412 0.00000 0.00000 0.00044 0.00044 -3.05368 D25 -0.93889 0.00001 0.00000 0.00048 0.00048 -0.93842 D26 1.11428 0.00000 0.00000 0.00041 0.00041 1.11469 D27 0.08747 0.00000 0.00000 0.00003 0.00003 0.08750 D28 -3.06490 0.00000 0.00000 0.00009 0.00009 -3.06481 D29 2.84542 0.00000 0.00000 0.00031 0.00031 2.84573 D30 -0.30695 0.00000 0.00000 0.00037 0.00037 -0.30659 D31 -1.83533 0.00000 0.00000 0.00013 0.00013 -1.83519 D32 1.29549 0.00000 0.00000 0.00019 0.00019 1.29568 D33 -0.98190 0.00000 0.00000 0.00041 0.00041 -0.98149 D34 -3.09720 0.00000 0.00000 0.00043 0.00043 -3.09678 D35 1.13295 0.00000 0.00000 0.00038 0.00038 1.13332 D36 0.94935 0.00000 0.00000 0.00037 0.00037 0.94972 D37 -1.16595 0.00000 0.00000 0.00039 0.00039 -1.16556 D38 3.06420 0.00000 0.00000 0.00034 0.00034 3.06454 D39 3.05308 0.00000 0.00000 0.00040 0.00040 3.05348 D40 0.93778 0.00000 0.00000 0.00042 0.00042 0.93820 D41 -1.11526 0.00000 0.00000 0.00037 0.00037 -1.11489 D42 -0.14659 0.00000 0.00000 -0.00001 -0.00001 -0.14660 D43 3.00460 0.00000 0.00000 -0.00006 -0.00006 3.00453 D44 1.13099 0.00000 0.00000 0.00001 0.00001 1.13101 D45 -1.75872 0.00000 0.00000 -0.00006 -0.00006 -1.75878 D46 2.95098 0.00000 0.00000 -0.00011 -0.00011 2.95087 D47 0.06126 0.00000 0.00000 -0.00019 -0.00019 0.06108 D48 -0.60055 -0.00001 0.00000 0.00005 0.00005 -0.60050 D49 2.79292 -0.00001 0.00000 -0.00003 -0.00003 2.79290 D50 0.97255 0.00000 0.00000 0.00048 0.00048 0.97302 D51 2.99441 0.00000 0.00000 0.00048 0.00048 2.99489 D52 -1.20669 -0.00001 0.00000 0.00030 0.00030 -1.20639 D53 2.74388 0.00001 0.00000 0.00048 0.00048 2.74436 D54 -1.51744 0.00001 0.00000 0.00048 0.00048 -1.51696 D55 0.56464 0.00000 0.00000 0.00030 0.00030 0.56494 D56 -0.79748 0.00001 0.00000 0.00062 0.00062 -0.79686 D57 1.22439 0.00001 0.00000 0.00063 0.00063 1.22501 D58 -2.97672 0.00000 0.00000 0.00044 0.00044 -2.97628 D59 -1.13110 0.00000 0.00000 0.00000 0.00000 -1.13109 D60 1.75864 0.00000 0.00000 0.00002 0.00002 1.75865 D61 -2.95083 0.00000 0.00000 0.00000 0.00000 -2.95083 D62 -0.06109 0.00000 0.00000 0.00001 0.00001 -0.06108 D63 0.60057 0.00001 0.00000 0.00003 0.00003 0.60060 D64 -2.79288 0.00001 0.00000 0.00004 0.00004 -2.79284 D65 1.20602 0.00000 0.00000 0.00036 0.00036 1.20638 D66 -2.99522 0.00000 0.00000 0.00033 0.00033 -2.99489 D67 -0.97330 0.00000 0.00000 0.00030 0.00030 -0.97300 D68 -0.56550 -0.00001 0.00000 0.00032 0.00032 -0.56517 D69 1.51645 -0.00001 0.00000 0.00030 0.00030 1.51675 D70 -2.74481 -0.00001 0.00000 0.00027 0.00027 -2.74454 D71 2.97578 0.00000 0.00000 0.00034 0.00034 2.97612 D72 -1.22545 0.00000 0.00000 0.00031 0.00031 -1.22514 D73 0.79647 0.00000 0.00000 0.00028 0.00028 0.79675 D74 0.00020 0.00000 0.00000 -0.00022 -0.00022 -0.00002 D75 2.89125 0.00000 0.00000 -0.00013 -0.00013 2.89112 D76 -2.89088 0.00000 0.00000 -0.00023 -0.00023 -2.89112 D77 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D78 0.00058 0.00000 0.00000 -0.00044 -0.00044 0.00014 D79 -2.06156 0.00000 0.00000 -0.00041 -0.00041 -2.06197 D80 2.17582 0.00001 0.00000 -0.00038 -0.00038 2.17545 D81 -2.17457 -0.00001 0.00000 -0.00064 -0.00064 -2.17522 D82 2.04648 0.00000 0.00000 -0.00062 -0.00062 2.04586 D83 0.00067 0.00000 0.00000 -0.00058 -0.00058 0.00009 D84 2.06279 0.00000 0.00000 -0.00057 -0.00057 2.06222 D85 0.00065 0.00000 0.00000 -0.00054 -0.00054 0.00011 D86 -2.04515 0.00000 0.00000 -0.00051 -0.00051 -2.04566 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.362830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 1.5175 1.5175 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 1.266 1.3817 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 1.5353 1.5353 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2307 1.9536 1.5504 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4808 1.5175 1.5175 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2308 1.9371 1.5504 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 1.2661 1.3817 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3708 1.5143 1.5143 -DE/DX = 0.0 ! ! R13 R(10,14) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5177 1.5521 1.5521 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3708 1.5143 1.5143 -DE/DX = 0.0 ! ! R16 R(11,15) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R17 R(11,21) 1.5177 1.5521 1.5521 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3961 1.772 1.3195 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0817 1.084 1.084 -DE/DX = 0.0 ! ! R22 R(18,20) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5602 2.0691 1.5611 -DE/DX = 0.0 ! ! R24 R(21,22) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0817 1.084 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1182 115.74 108.9572 -DE/DX = 0.0 ! ! A2 A(2,1,8) 131.3527 128.7838 128.7838 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.5263 111.6862 122.254 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1756 96.2941 104.6221 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.504 140.0 108.9481 -DE/DX = 0.0 ! ! A6 A(1,2,11) 94.391 100.4678 110.2867 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.9372 105.579 112.9604 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.619 106.5513 109.8331 -DE/DX = 0.0 ! ! A9 A(6,2,11) 89.3047 104.6507 110.057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1706 96.293 104.6211 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.9386 105.5783 112.9595 -DE/DX = 0.0 ! ! A12 A(2,3,10) 107.6124 104.8208 109.8345 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4933 140.0 108.9455 -DE/DX = 0.0 ! ! A14 A(4,3,10) 94.4199 100.7581 110.2874 -DE/DX = 0.0 ! ! A15 A(7,3,10) 89.3167 105.2831 110.0592 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.1201 115.7368 108.9579 -DE/DX = 0.0 ! ! A17 A(3,4,9) 131.3533 128.7831 128.7831 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.5238 111.6926 122.2539 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.7081 95.0784 112.7793 -DE/DX = 0.0 ! ! A20 A(3,10,13) 97.9182 104.2384 107.8334 -DE/DX = 0.0 ! ! A21 A(3,10,14) 98.4033 104.8417 109.7524 -DE/DX = 0.0 ! ! A22 A(3,10,18) 93.8946 98.5487 106.773 -DE/DX = 0.0 ! ! A23 A(13,10,14) 119.1708 103.1154 112.5228 -DE/DX = 0.0 ! ! A24 A(13,10,18) 120.1411 140.0 108.0366 -DE/DX = 0.0 ! ! A25 A(14,10,18) 116.6028 102.191 111.6845 -DE/DX = 0.0 ! ! A26 A(2,11,12) 97.9264 103.6203 107.836 -DE/DX = 0.0 ! ! A27 A(2,11,15) 98.3872 106.5704 109.751 -DE/DX = 0.0 ! ! A28 A(2,11,21) 93.8976 98.1731 106.7727 -DE/DX = 0.0 ! ! A29 A(12,11,15) 119.1688 103.116 112.5237 -DE/DX = 0.0 ! ! A30 A(12,11,21) 120.1355 140.0 108.0351 -DE/DX = 0.0 ! ! A31 A(15,11,21) 116.6122 102.1903 111.6842 -DE/DX = 0.0 ! ! A32 A(11,12,13) 118.882 105.6169 114.749 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.0279 121.0921 121.0921 -DE/DX = 0.0 ! ! A34 A(13,12,16) 119.5028 133.0504 124.1588 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.8821 105.6173 114.7489 -DE/DX = 0.0 ! ! A36 A(10,13,17) 120.0269 121.0918 121.0918 -DE/DX = 0.0 ! ! A37 A(12,13,17) 119.5035 133.0505 124.1592 -DE/DX = 0.0 ! ! A38 A(10,18,19) 110.6438 109.5519 109.5519 -DE/DX = 0.0 ! ! A39 A(10,18,20) 106.842 108.954 108.954 -DE/DX = 0.0 ! ! A40 A(10,18,21) 112.473 99.6097 109.3034 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.7559 107.8387 107.8387 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.0697 118.3001 110.7134 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.7837 112.0802 110.446 -DE/DX = 0.0 ! ! A44 A(11,21,18) 112.4708 99.6096 109.3037 -DE/DX = 0.0 ! ! A45 A(11,21,22) 106.8427 108.9524 108.9524 -DE/DX = 0.0 ! ! A46 A(11,21,23) 110.6473 109.5532 109.5532 -DE/DX = 0.0 ! ! A47 A(18,21,22) 108.7783 112.0768 110.4452 -DE/DX = 0.0 ! ! A48 A(18,21,23) 111.0723 118.3034 110.714 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.7566 107.8389 107.8389 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -5.0177 28.697 1.4666 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -163.0695 -94.7933 -119.5855 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) 105.1476 136.8666 119.518 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 175.6039 -175.2843 -177.7226 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 17.5521 61.2253 61.2253 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -74.2308 -67.1148 -59.6711 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 8.4012 -44.9981 -2.569 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) -172.1522 154.9371 176.6836 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0036 0.0056 0.0042 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -156.1976 -146.178 -118.35 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 100.9151 102.9166 118.3654 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 156.244 146.1904 118.3624 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0428 0.0068 0.0083 -DE/DX = 0.0 ! ! D14 D(6,2,3,10) -102.8445 -110.8987 -123.2763 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -100.88 -102.907 -118.3562 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 102.9188 110.9094 123.2897 -DE/DX = 0.0 ! ! D17 D(11,2,3,10) 0.0315 0.0039 0.005 -DE/DX = 0.0 ! ! D18 D(1,2,11,12) -54.4445 -31.0215 -60.5029 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 66.7492 77.3818 62.3912 -DE/DX = 0.0 ! ! D20 D(1,2,11,21) -175.6126 -177.2332 -176.3939 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 56.2039 68.837 54.2957 -DE/DX = 0.0 ! ! D22 D(3,2,11,15) 177.3976 177.2402 177.1899 -DE/DX = 0.0 ! ! D23 D(3,2,11,21) -64.9642 -77.3748 -61.5952 -DE/DX = 0.0 ! ! D24 D(6,2,11,12) -174.9884 -179.6148 179.2657 -DE/DX = 0.0 ! ! D25 D(6,2,11,15) -53.7946 -71.2116 -57.8402 -DE/DX = 0.0 ! ! D26 D(6,2,11,21) 63.8435 34.1734 63.3747 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 5.0117 -28.7069 -1.4737 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -175.606 175.2656 177.7039 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 163.0306 94.7806 119.5755 -DE/DX = 0.0 ! ! D30 D(7,3,4,9) -17.5871 -61.2469 -61.2469 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -105.1564 -135.1405 -119.5266 -DE/DX = 0.0 ! ! D32 D(10,3,4,9) 74.2259 68.8319 59.651 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -56.2588 -69.2436 -54.3024 -DE/DX = 0.0 ! ! D34 D(2,3,10,14) -177.4565 -177.2683 -177.1947 -DE/DX = 0.0 ! ! D35 D(2,3,10,18) 64.913 77.6173 61.5891 -DE/DX = 0.0 ! ! D36 D(4,3,10,13) 54.3937 30.2937 60.4962 -DE/DX = 0.0 ! ! D37 D(4,3,10,14) -66.8041 -77.731 -62.3961 -DE/DX = 0.0 ! ! D38 D(4,3,10,18) 175.5655 177.1545 176.3876 -DE/DX = 0.0 ! ! D39 D(7,3,10,13) 174.9288 179.6388 -179.2738 -DE/DX = 0.0 ! ! D40 D(7,3,10,14) 53.731 71.6141 57.8339 -DE/DX = 0.0 ! ! D41 D(7,3,10,18) -63.8994 -33.5003 -63.3823 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -8.3993 45.0022 2.5718 -DE/DX = 0.0 ! ! D43 D(9,4,5,1) 172.1506 -154.9269 -176.6701 -DE/DX = 0.0 ! ! D44 D(3,10,13,12) 64.8012 69.8203 57.2626 -DE/DX = 0.0 ! ! D45 D(3,10,13,17) -100.7672 -115.1171 -122.8086 -DE/DX = 0.0 ! ! D46 D(14,10,13,12) 169.0786 179.1175 178.4429 -DE/DX = 0.0 ! ! D47 D(14,10,13,17) 3.5102 -5.82 -1.6282 -DE/DX = 0.0 ! ! D48 D(18,10,13,12) -34.4089 -52.9312 -57.7975 -DE/DX = 0.0 ! ! D49 D(18,10,13,17) 160.0227 122.1313 122.1313 -DE/DX = 0.0 ! ! D50 D(3,10,18,19) 55.7227 51.5022 60.2243 -DE/DX = 0.0 ! ! D51 D(3,10,18,20) 171.5673 169.2567 177.9788 -DE/DX = 0.0 ! ! D52 D(3,10,18,21) -69.1383 -73.2751 -61.2479 -DE/DX = 0.0 ! ! D53 D(13,10,18,19) 157.2126 175.9799 175.9799 -DE/DX = 0.0 ! ! D54 D(13,10,18,20) -86.9429 -66.2656 -66.2656 -DE/DX = 0.0 ! ! D55 D(13,10,18,21) 32.3516 51.2026 54.5077 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) -45.6924 -55.804 -59.756 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) 70.1521 61.9504 57.9984 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) -170.5534 179.4187 178.7717 -DE/DX = 0.0 ! ! D59 D(2,11,12,13) -64.8071 -68.1569 -57.2636 -DE/DX = 0.0 ! ! D60 D(2,11,12,16) 100.7624 116.7823 122.8083 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -169.07 -179.1196 -178.4445 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) -3.5004 5.8195 1.6274 -DE/DX = 0.0 ! ! D63 D(21,11,12,13) 34.4102 52.9295 57.7968 -DE/DX = 0.0 ! ! D64 D(21,11,12,16) -160.0203 -122.1313 -122.1313 -DE/DX = 0.0 ! ! D65 D(2,11,21,18) 69.0997 71.5647 61.2444 -DE/DX = 0.0 ! ! D66 D(2,11,21,22) -171.6134 -170.9715 -177.9841 -DE/DX = 0.0 ! ! D67 D(2,11,21,23) -55.7659 -53.2169 -60.2295 -DE/DX = 0.0 ! ! D68 D(12,11,21,18) -32.4005 -51.2057 -54.5134 -DE/DX = 0.0 ! ! D69 D(12,11,21,22) 86.8863 66.2581 66.2581 -DE/DX = 0.0 ! ! D70 D(12,11,21,23) -157.2661 -175.9873 -175.9873 -DE/DX = 0.0 ! ! D71 D(15,11,21,18) 170.4998 -179.4218 -178.7774 -DE/DX = 0.0 ! ! D72 D(15,11,21,22) -70.2133 -61.9579 -58.0059 -DE/DX = 0.0 ! ! D73 D(15,11,21,23) 45.6342 55.7967 59.7487 -DE/DX = 0.0 ! ! D74 D(11,12,13,10) 0.0112 0.0019 0.0012 -DE/DX = 0.0 ! ! D75 D(11,12,13,17) 165.6564 -174.2094 -179.9251 -DE/DX = 0.0 ! ! D76 D(16,12,13,10) -165.6353 174.2112 179.9268 -DE/DX = 0.0 ! ! D77 D(16,12,13,17) 0.0099 0.0 0.0004 -DE/DX = 0.0 ! ! D78 D(10,18,21,11) 0.0333 0.002 0.0039 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -118.1186 -115.094 -119.8534 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 124.6654 118.4729 120.7729 -DE/DX = 0.0 ! ! D81 D(19,18,21,11) -124.5937 -118.4658 -120.763 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 117.2544 126.4382 119.3797 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) 0.0384 0.0051 0.006 -DE/DX = 0.0 ! ! D84 D(20,18,21,11) 118.1893 115.1011 119.8635 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 0.0374 0.0051 0.0062 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -117.1786 -126.428 -119.3674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338787 1.157695 0.063948 2 6 0 0.274558 0.698385 -0.857502 3 6 0 0.269432 -0.671782 -0.855424 4 6 0 1.330181 -1.136124 0.067523 5 8 0 1.849729 0.009811 0.667965 6 1 0 -0.086669 1.338618 -1.628219 7 1 0 -0.096007 -1.311663 -1.624467 8 8 0 1.742673 2.249639 0.318480 9 8 0 1.725926 -2.230230 0.325487 10 6 0 -1.405573 -1.338506 0.458420 11 6 0 -1.394553 1.381825 0.455118 12 6 0 -1.021284 0.719599 1.595807 13 6 0 -1.027052 -0.676536 1.597547 14 1 0 -1.245466 -2.398401 0.391182 15 1 0 -1.225567 2.440161 0.385185 16 1 0 -0.516215 1.246515 2.381210 17 1 0 -0.526487 -1.205656 2.384344 18 6 0 -2.480203 -0.755135 -0.440553 19 1 0 -2.390045 -1.145348 -1.445353 20 1 0 -3.433900 -1.100449 -0.055296 21 6 0 -2.474200 0.805008 -0.442102 22 1 0 -3.424974 1.158312 -0.056910 23 1 0 -2.381722 1.192574 -1.447731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480750 0.000000 3 C 2.309924 1.370178 0.000000 4 C 2.293838 2.309856 1.480754 0.000000 5 O 1.394107 2.298336 2.298395 1.394141 0.000000 6 H 2.219930 1.065077 2.183055 3.317733 3.284483 7 H 3.317697 2.183082 1.065092 2.219832 3.284422 8 O 1.191743 2.438172 3.476088 3.420017 2.269455 9 O 3.419987 3.476020 2.438173 1.191733 2.269450 10 C 3.730703 2.950156 2.230773 2.770940 3.529711 11 C 2.770270 2.230694 2.950198 3.730211 3.528894 12 C 2.847535 2.774596 3.100068 3.362849 3.099582 13 C 3.363559 3.100301 2.774520 2.847586 3.100172 14 H 4.408091 3.668756 2.613457 2.886530 3.931453 15 H 2.885104 2.613127 3.668558 4.407104 3.929886 16 H 2.969618 3.378614 3.843554 3.799907 3.172118 17 H 3.801173 3.844036 3.378551 2.969800 3.173282 18 C 4.300945 3.142495 2.782006 3.862942 4.534563 19 H 4.635319 3.293178 2.764977 4.016087 4.876083 20 H 5.281286 4.199047 3.812955 4.765798 5.447249 21 C 3.862557 2.782013 3.143129 4.301282 4.534418 22 H 4.765294 3.813006 4.199465 5.281233 5.446741 23 H 4.016040 2.765577 3.294733 4.636491 4.876502 6 7 8 9 10 6 H 0.000000 7 H 2.650301 0.000000 8 O 2.822425 4.454061 0.000000 9 O 4.454116 2.822326 4.479905 0.000000 10 C 3.641507 2.460509 4.775544 3.258700 0.000000 11 C 2.460228 3.642221 3.257907 4.775053 2.720356 12 C 3.413361 3.918205 3.407645 4.226390 2.382672 13 C 3.918002 3.413445 4.227279 3.407490 1.370800 14 H 4.402966 2.562244 5.526168 2.976872 1.074026 15 H 2.562085 4.403498 2.975096 5.525163 3.783661 16 H 4.033425 4.771405 3.219268 4.619626 3.342217 17 H 4.771524 4.033251 4.621249 3.219007 2.121232 18 C 3.394608 2.719516 5.238079 4.522636 1.517664 19 H 3.392502 2.307022 5.631731 4.610212 2.151940 20 H 4.430248 3.694379 6.177354 5.295772 2.105870 21 C 2.718808 3.396187 4.521886 5.238599 2.558820 22 H 3.694023 4.431708 5.294949 6.177395 3.252330 23 H 2.306767 3.395134 4.609503 5.633175 3.315516 11 12 13 14 15 11 C 0.000000 12 C 1.370783 0.000000 13 C 2.382657 1.396149 0.000000 14 H 3.783706 3.350121 2.113727 0.000000 15 H 1.074021 2.113686 3.350079 4.838607 0.000000 16 H 2.121231 1.072191 2.138506 4.216330 2.431478 17 H 3.342232 2.138510 1.072186 2.431516 4.216317 18 C 2.558801 2.906896 2.504331 2.217359 3.530704 19 H 3.315026 3.821019 3.367012 2.500613 4.190794 20 H 3.252867 3.443753 2.950340 2.583267 4.196031 21 C 1.517682 2.504263 2.906781 3.530719 2.217479 22 H 2.105882 2.949859 3.442953 4.195385 2.583791 23 H 2.152011 3.367138 3.821311 4.191394 2.500550 16 17 18 19 20 16 H 0.000000 17 H 2.452194 0.000000 18 C 3.978215 3.464104 0.000000 19 H 4.886188 4.259468 1.081674 0.000000 20 H 4.467403 3.796836 1.084990 1.738939 0.000000 21 C 3.464062 3.978084 1.560155 2.194876 2.168273 22 H 3.796457 4.466463 2.168191 2.881961 2.258779 23 H 4.259556 4.886533 2.194920 2.337937 2.881650 21 22 23 21 C 0.000000 22 H 1.084974 0.000000 23 H 1.081688 1.738945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.455641 1.146995 -0.221831 2 6 0 0.345097 0.685030 -1.085487 3 6 0 0.345217 -0.685148 -1.085522 4 6 0 1.455822 -1.146843 -0.221793 5 8 0 2.002635 0.000149 0.351822 6 1 0 -0.059470 1.325060 -1.834536 7 1 0 -0.058677 -1.325241 -1.834902 8 8 0 1.868549 2.240084 0.012504 9 8 0 1.868965 -2.239821 0.012600 10 6 0 -1.254159 -1.360302 0.315376 11 6 0 -1.253510 1.360054 0.316223 12 6 0 -0.816928 0.697509 1.434022 13 6 0 -0.817371 -0.698639 1.433638 14 1 0 -1.093937 -2.419471 0.237775 15 1 0 -1.092493 2.419135 0.239143 16 1 0 -0.272304 1.225146 2.192030 17 1 0 -0.273218 -1.227048 2.191442 18 6 0 -2.377779 -0.779669 -0.523460 19 1 0 -2.340359 -1.167988 -1.532334 20 1 0 -3.308066 -1.129224 -0.088052 21 6 0 -2.377705 0.780486 -0.522613 22 1 0 -3.307691 1.129554 -0.086210 23 1 0 -2.340924 1.169949 -1.531084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366579 0.8950483 0.6725450 ********************************************************************** 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) (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) (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) (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 -- -20.52169 -20.46631 -20.46586 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22473 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19453 -1.50186 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18288 -1.11699 -1.05030 -1.04826 Alpha occ. eigenvalues -- -0.94032 -0.88086 -0.85109 -0.83642 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69779 -0.69369 -0.68646 -0.65461 Alpha occ. eigenvalues -- -0.65387 -0.63349 -0.61813 -0.61791 -0.60770 Alpha occ. eigenvalues -- -0.57952 -0.57133 -0.55916 -0.53481 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48349 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32444 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18751 0.22030 0.23632 Alpha virt. eigenvalues -- 0.26850 0.27710 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32822 0.32987 0.36296 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41335 0.42257 0.45866 Alpha virt. eigenvalues -- 0.47902 0.48366 0.56227 0.57575 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68662 0.70561 0.84618 0.86099 Alpha virt. eigenvalues -- 0.87238 0.92483 0.93682 0.94052 0.96625 Alpha virt. eigenvalues -- 0.96728 0.99866 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05230 1.09012 1.09030 1.10977 1.13456 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17333 1.20260 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27414 1.27707 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34021 1.35602 1.36655 1.38069 Alpha virt. eigenvalues -- 1.39622 1.41430 1.45460 1.49114 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62063 1.69688 1.73427 1.77580 Alpha virt. eigenvalues -- 1.83153 1.87396 1.91084 1.91431 1.94427 Alpha virt. eigenvalues -- 1.94515 1.99512 2.03823 2.04685 2.09437 Alpha virt. eigenvalues -- 2.14143 2.16334 2.42475 2.46514 2.52193 Alpha virt. eigenvalues -- 2.61856 3.24375 3.57058 3.76551 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384243 0.140751 -0.071487 -0.082758 0.189917 -0.022220 2 C 0.140751 6.011650 0.177510 -0.071517 -0.106643 0.388049 3 C -0.071487 0.177510 6.011487 0.140743 -0.106670 -0.024391 4 C -0.082758 -0.071517 0.140743 4.384307 0.189949 0.002092 5 O 0.189917 -0.106643 -0.106670 0.189949 8.630478 0.001387 6 H -0.022220 0.388049 -0.024391 0.002092 0.001387 0.374419 7 H 0.002091 -0.024396 0.388048 -0.022229 0.001387 -0.000082 8 O 0.576636 -0.083339 0.003747 -0.001265 -0.045232 -0.000966 9 O -0.001264 0.003746 -0.083327 0.576643 -0.045234 -0.000002 10 C 0.001844 -0.020870 0.047518 -0.016323 -0.000996 0.000755 11 C -0.016363 0.047484 -0.020866 0.001846 -0.001003 -0.009074 12 C -0.021899 -0.016672 -0.030436 0.002642 0.002783 0.000215 13 C 0.002647 -0.030417 -0.016668 -0.021891 0.002766 0.000050 14 H -0.000045 0.000593 -0.011952 0.001453 0.000036 -0.000008 15 H 0.001458 -0.011977 0.000594 -0.000045 0.000036 -0.000103 16 H 0.000660 0.000986 -0.000164 0.000058 -0.000208 -0.000006 17 H 0.000058 -0.000164 0.000984 0.000660 -0.000208 0.000000 18 C -0.000004 -0.005448 -0.031975 0.000391 -0.000012 -0.000226 19 H 0.000000 0.001100 -0.003362 0.000055 0.000000 -0.000146 20 H 0.000002 0.000032 0.001585 -0.000021 0.000000 0.000008 21 C 0.000390 -0.031972 -0.005426 -0.000004 -0.000012 -0.001202 22 H -0.000021 0.001585 0.000032 0.000002 0.000000 0.000019 23 H 0.000055 -0.003353 0.001096 0.000000 0.000000 0.002419 7 8 9 10 11 12 1 C 0.002091 0.576636 -0.001264 0.001844 -0.016363 -0.021899 2 C -0.024396 -0.083339 0.003746 -0.020870 0.047484 -0.016672 3 C 0.388048 0.003747 -0.083327 0.047518 -0.020866 -0.030436 4 C -0.022229 -0.001265 0.576643 -0.016323 0.001846 0.002642 5 O 0.001387 -0.045232 -0.045234 -0.000996 -0.001003 0.002783 6 H -0.000082 -0.000966 -0.000002 0.000755 -0.009074 0.000215 7 H 0.374433 -0.000002 -0.000965 -0.009064 0.000754 0.000050 8 O -0.000002 8.142111 -0.000001 0.000004 -0.001876 -0.001949 9 O -0.000965 -0.000001 8.142051 -0.001868 0.000004 0.000120 10 C -0.009064 0.000004 -0.001868 5.483334 -0.041171 -0.108409 11 C 0.000754 -0.001876 0.000004 -0.041171 5.483584 0.439783 12 C 0.000050 -0.001949 0.000120 -0.108409 0.439783 5.309005 13 C 0.000213 0.000119 -0.001948 0.439795 -0.108416 0.407361 14 H -0.000102 0.000000 0.002099 0.395536 0.000054 0.003347 15 H -0.000008 0.002114 0.000000 0.000054 0.395509 -0.037541 16 H 0.000000 0.000295 0.000000 0.002503 -0.035672 0.401367 17 H -0.000006 0.000000 0.000296 -0.035675 0.002504 -0.032205 18 C -0.001205 0.000000 0.000014 0.266964 -0.062011 0.010145 19 H 0.002416 0.000000 0.000001 -0.046043 0.002999 -0.000346 20 H 0.000019 0.000000 0.000000 -0.051841 0.003448 0.000041 21 C -0.000225 0.000014 0.000000 -0.062009 0.266978 -0.103348 22 H 0.000008 0.000000 0.000000 0.003448 -0.051847 -0.001003 23 H -0.000145 0.000001 0.000000 0.003000 -0.046031 0.003982 13 14 15 16 17 18 1 C 0.002647 -0.000045 0.001458 0.000660 0.000058 -0.000004 2 C -0.030417 0.000593 -0.011977 0.000986 -0.000164 -0.005448 3 C -0.016668 -0.011952 0.000594 -0.000164 0.000984 -0.031975 4 C -0.021891 0.001453 -0.000045 0.000058 0.000660 0.000391 5 O 0.002766 0.000036 0.000036 -0.000208 -0.000208 -0.000012 6 H 0.000050 -0.000008 -0.000103 -0.000006 0.000000 -0.000226 7 H 0.000213 -0.000102 -0.000008 0.000000 -0.000006 -0.001205 8 O 0.000119 0.000000 0.002114 0.000295 0.000000 0.000000 9 O -0.001948 0.002099 0.000000 0.000000 0.000296 0.000014 10 C 0.439795 0.395536 0.000054 0.002503 -0.035675 0.266964 11 C -0.108416 0.000054 0.395509 -0.035672 0.002504 -0.062011 12 C 0.407361 0.003347 -0.037541 0.401367 -0.032205 0.010145 13 C 5.308987 -0.037537 0.003349 -0.032206 0.401366 -0.103317 14 H -0.037537 0.412488 0.000001 -0.000031 -0.001859 -0.031469 15 H 0.003349 0.000001 0.412448 -0.001859 -0.000031 0.002133 16 H -0.032206 -0.000031 -0.001859 0.395673 -0.001394 0.000025 17 H 0.401366 -0.001859 -0.000031 -0.001394 0.395683 0.001771 18 C -0.103317 -0.031469 0.002133 0.000025 0.001771 5.441448 19 H 0.003982 -0.000993 -0.000045 0.000001 -0.000021 0.387066 20 H -0.000997 -0.001021 -0.000017 -0.000005 -0.000041 0.396790 21 C 0.010143 0.002134 -0.031444 0.001770 0.000025 0.231169 22 H 0.000044 -0.000017 -0.001020 -0.000041 -0.000005 -0.042557 23 H -0.000346 -0.000045 -0.000994 -0.000021 0.000001 -0.037076 19 20 21 22 23 1 C 0.000000 0.000002 0.000390 -0.000021 0.000055 2 C 0.001100 0.000032 -0.031972 0.001585 -0.003353 3 C -0.003362 0.001585 -0.005426 0.000032 0.001096 4 C 0.000055 -0.000021 -0.000004 0.000002 0.000000 5 O 0.000000 0.000000 -0.000012 0.000000 0.000000 6 H -0.000146 0.000008 -0.001202 0.000019 0.002419 7 H 0.002416 0.000019 -0.000225 0.000008 -0.000145 8 O 0.000000 0.000000 0.000014 0.000000 0.000001 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.046043 -0.051841 -0.062009 0.003448 0.003000 11 C 0.002999 0.003448 0.266978 -0.051847 -0.046031 12 C -0.000346 0.000041 -0.103348 -0.001003 0.003982 13 C 0.003982 -0.000997 0.010143 0.000044 -0.000346 14 H -0.000993 -0.001021 0.002134 -0.000017 -0.000045 15 H -0.000045 -0.000017 -0.031444 -0.001020 -0.000994 16 H 0.000001 -0.000005 0.001770 -0.000041 -0.000021 17 H -0.000021 -0.000041 0.000025 -0.000005 0.000001 18 C 0.387066 0.396790 0.231169 -0.042557 -0.037076 19 H 0.495964 -0.026087 -0.037087 0.002064 -0.004339 20 H -0.026087 0.473339 -0.042539 -0.005568 0.002060 21 C -0.037087 -0.042539 5.441388 0.396790 0.387077 22 H 0.002064 -0.005568 0.396790 0.473342 -0.026081 23 H -0.004339 0.002060 0.387077 -0.026081 0.495919 Mulliken charges: 1 1 C 0.915309 2 C -0.366720 3 C -0.366622 4 C 0.915212 5 O -0.712522 6 H 0.289013 7 H 0.289010 8 O -0.590412 9 O -0.590364 10 C -0.250487 11 C -0.250618 12 C -0.227034 13 C -0.227079 14 H 0.267337 15 H 0.267387 16 H 0.268268 17 H 0.268260 18 C -0.422616 19 H 0.222822 20 H 0.250814 21 C -0.422610 22 H 0.250828 23 H 0.222822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915309 2 C -0.077707 3 C -0.077611 4 C 0.915212 5 O -0.712522 8 O -0.590412 9 O -0.590364 10 C 0.016850 11 C 0.016769 12 C 0.041235 13 C 0.041181 18 C 0.051020 21 C 0.051040 Electronic spatial extent (au): = 1863.5094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3214 Y= -0.0011 Z= -2.2650 Tot= 6.7149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1148 YY= -85.0857 ZZ= -71.4848 XY= 0.0003 XZ= -0.4982 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5530 YY= -4.5239 ZZ= 9.0769 XY= 0.0003 XZ= -0.4982 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1297 YYY= -0.0132 ZZZ= 0.4059 XYY= -31.8166 XXY= 0.0023 XXZ= -12.6521 XZZ= 9.4499 YZZ= -0.0036 YYZ= -2.8813 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6247 YYYY= -860.8727 ZZZZ= -368.3645 XXXY= 0.0138 XXXZ= -4.7200 YYYX= 0.0024 YYYZ= 0.0015 ZZZX= 24.6988 ZZZY= -0.0016 XXYY= -394.5290 XXZZ= -276.8182 YYZZ= -179.7742 XXYZ= 0.0051 YYXZ= 2.3089 ZZXY= -0.0062 N-N= 8.246989733017D+02 E-N=-3.066549713011D+03 KE= 6.044490284789D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C10H10O3|SG2613|03-Nov-20 15|0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafi ne||endo_QST2||0,1|C,1.33878736,1.1576950363,0.0639476705|C,0.27455782 04,0.6983847892,-0.8575024859|C,0.2694318202,-0.6717818429,-0.85542395 91|C,1.3301810447,-1.1361240926,0.0675227337|O,1.849728782,0.009811186 6,0.6679647484|H,-0.0866689025,1.3386184572,-1.6282192682|H,-0.0960071 78,-1.3116634251,-1.6244670033|O,1.7426728774,2.2496385425,0.318479520 8|O,1.7259257982,-2.230229853,0.3254868908|C,-1.4055729752,-1.33850633 97,0.4584204237|C,-1.3945530312,1.3818253135,0.4551177661|C,-1.0212840 784,0.7195994912,1.5958071583|C,-1.0270522236,-0.6765360269,1.59754703 33|H,-1.2454658208,-2.3984013864,0.3911816164|H,-1.2255666417,2.440160 8549,0.3851853591|H,-0.5162147787,1.2465148349,2.3812104647|H,-0.52648 68508,-1.2056560157,2.3843440462|C,-2.4802029171,-0.7551349009,-0.4405 526576|H,-2.3900445917,-1.1453476158,-1.4453529317|H,-3.4339002425,-1. 1004487697,-0.0552958429|C,-2.4741997491,0.805008002,-0.4421018267|H,- 3.4249737947,1.1583122916,-0.0569098139|H,-2.3817222968,1.1925737387,- 1.4477306627||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMSD= 2.650e-009|RMSF=1.480e-005|Dipole=-2.4354518,0.0073131,-1.0236333|Quad rupole=-3.3159213,-3.3633902,6.6793114,-0.0013603,-0.9126502,0.0194897 |PG=C01 [X(C10H10O3)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 03 16:06:40 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" --------- endo_QST2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.33878736,1.1576950363,0.0639476705 C,0,0.2745578204,0.6983847892,-0.8575024859 C,0,0.2694318202,-0.6717818429,-0.8554239591 C,0,1.3301810447,-1.1361240926,0.0675227337 O,0,1.849728782,0.0098111866,0.6679647484 H,0,-0.0866689025,1.3386184572,-1.6282192682 H,0,-0.096007178,-1.3116634251,-1.6244670033 O,0,1.7426728774,2.2496385425,0.3184795208 O,0,1.7259257982,-2.230229853,0.3254868908 C,0,-1.4055729752,-1.3385063397,0.4584204237 C,0,-1.3945530312,1.3818253135,0.4551177661 C,0,-1.0212840784,0.7195994912,1.5958071583 C,0,-1.0270522236,-0.6765360269,1.5975470333 H,0,-1.2454658208,-2.3984013864,0.3911816164 H,0,-1.2255666417,2.4401608549,0.3851853591 H,0,-0.5162147787,1.2465148349,2.3812104647 H,0,-0.5264868508,-1.2056560157,2.3843440462 C,0,-2.4802029171,-0.7551349009,-0.4405526576 H,0,-2.3900445917,-1.1453476158,-1.4453529317 H,0,-3.4339002425,-1.1004487697,-0.0552958429 C,0,-2.4741997491,0.805008002,-0.4421018267 H,0,-3.4249737947,1.1583122916,-0.0569098139 H,0,-2.3817222968,1.1925737387,-1.4477306627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3702 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0651 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2307 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4808 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0651 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2308 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.1917 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.3708 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.074 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5177 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3708 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,21) 1.5177 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3961 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0722 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.085 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5602 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.085 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.1182 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 131.3527 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 122.5263 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1756 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.504 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 94.391 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 126.9372 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 107.619 calculate D2E/DX2 analytically ! ! A9 A(6,2,11) 89.3047 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.1706 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 126.9386 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 107.6124 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 120.4933 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 94.4199 calculate D2E/DX2 analytically ! ! A15 A(7,3,10) 89.3167 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.1201 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 131.3533 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 122.5238 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 110.7081 calculate D2E/DX2 analytically ! ! A20 A(3,10,13) 97.9182 calculate D2E/DX2 analytically ! ! A21 A(3,10,14) 98.4033 calculate D2E/DX2 analytically ! ! A22 A(3,10,18) 93.8946 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 119.1708 calculate D2E/DX2 analytically ! ! A24 A(13,10,18) 120.1411 calculate D2E/DX2 analytically ! ! A25 A(14,10,18) 116.6028 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 97.9264 calculate D2E/DX2 analytically ! ! A27 A(2,11,15) 98.3872 calculate D2E/DX2 analytically ! ! A28 A(2,11,21) 93.8976 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 119.1688 calculate D2E/DX2 analytically ! ! A30 A(12,11,21) 120.1355 calculate D2E/DX2 analytically ! ! A31 A(15,11,21) 116.6122 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 118.882 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.0279 calculate D2E/DX2 analytically ! ! A34 A(13,12,16) 119.5028 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.8821 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 120.0269 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 119.5035 calculate D2E/DX2 analytically ! ! A38 A(10,18,19) 110.6438 calculate D2E/DX2 analytically ! ! A39 A(10,18,20) 106.842 calculate D2E/DX2 analytically ! ! A40 A(10,18,21) 112.473 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.7559 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.0697 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 108.7837 calculate D2E/DX2 analytically ! ! A44 A(11,21,18) 112.4708 calculate D2E/DX2 analytically ! ! A45 A(11,21,22) 106.8427 calculate D2E/DX2 analytically ! ! A46 A(11,21,23) 110.6473 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 108.7783 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 111.0723 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.7566 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -5.0177 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -163.0695 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) 105.1476 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 175.6039 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,6) 17.5521 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,11) -74.2308 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 8.4012 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,4) -172.1522 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0036 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -156.1976 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) 100.9151 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 156.244 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) 0.0428 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,10) -102.8445 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) -100.88 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,7) 102.9188 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,10) 0.0315 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,12) -54.4445 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,15) 66.7492 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,21) -175.6126 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) 56.2039 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,15) 177.3976 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,21) -64.9642 calculate D2E/DX2 analytically ! ! D24 D(6,2,11,12) -174.9884 calculate D2E/DX2 analytically ! ! D25 D(6,2,11,15) -53.7946 calculate D2E/DX2 analytically ! ! D26 D(6,2,11,21) 63.8435 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 5.0117 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -175.606 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,5) 163.0306 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,9) -17.5871 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) -105.1564 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,9) 74.2259 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,13) -56.2588 calculate D2E/DX2 analytically ! ! D34 D(2,3,10,14) -177.4565 calculate D2E/DX2 analytically ! ! D35 D(2,3,10,18) 64.913 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,13) 54.3937 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,14) -66.8041 calculate D2E/DX2 analytically ! ! D38 D(4,3,10,18) 175.5655 calculate D2E/DX2 analytically ! ! D39 D(7,3,10,13) 174.9288 calculate D2E/DX2 analytically ! ! D40 D(7,3,10,14) 53.731 calculate D2E/DX2 analytically ! ! D41 D(7,3,10,18) -63.8994 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) -8.3993 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,1) 172.1506 calculate D2E/DX2 analytically ! ! D44 D(3,10,13,12) 64.8012 calculate D2E/DX2 analytically ! ! D45 D(3,10,13,17) -100.7672 calculate D2E/DX2 analytically ! ! D46 D(14,10,13,12) 169.0786 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,17) 3.5102 calculate D2E/DX2 analytically ! ! D48 D(18,10,13,12) -34.4089 calculate D2E/DX2 analytically ! ! D49 D(18,10,13,17) 160.0227 calculate D2E/DX2 analytically ! ! D50 D(3,10,18,19) 55.7227 calculate D2E/DX2 analytically ! ! D51 D(3,10,18,20) 171.5673 calculate D2E/DX2 analytically ! ! D52 D(3,10,18,21) -69.1383 calculate D2E/DX2 analytically ! ! D53 D(13,10,18,19) 157.2126 calculate D2E/DX2 analytically ! ! D54 D(13,10,18,20) -86.9429 calculate D2E/DX2 analytically ! ! D55 D(13,10,18,21) 32.3516 calculate D2E/DX2 analytically ! ! D56 D(14,10,18,19) -45.6924 calculate D2E/DX2 analytically ! ! D57 D(14,10,18,20) 70.1521 calculate D2E/DX2 analytically ! ! D58 D(14,10,18,21) -170.5534 calculate D2E/DX2 analytically ! ! D59 D(2,11,12,13) -64.8071 calculate D2E/DX2 analytically ! ! D60 D(2,11,12,16) 100.7624 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) -169.07 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) -3.5004 calculate D2E/DX2 analytically ! ! D63 D(21,11,12,13) 34.4102 calculate D2E/DX2 analytically ! ! D64 D(21,11,12,16) -160.0203 calculate D2E/DX2 analytically ! ! D65 D(2,11,21,18) 69.0997 calculate D2E/DX2 analytically ! ! D66 D(2,11,21,22) -171.6134 calculate D2E/DX2 analytically ! ! D67 D(2,11,21,23) -55.7659 calculate D2E/DX2 analytically ! ! D68 D(12,11,21,18) -32.4005 calculate D2E/DX2 analytically ! ! D69 D(12,11,21,22) 86.8863 calculate D2E/DX2 analytically ! ! D70 D(12,11,21,23) -157.2661 calculate D2E/DX2 analytically ! ! D71 D(15,11,21,18) 170.4998 calculate D2E/DX2 analytically ! ! D72 D(15,11,21,22) -70.2133 calculate D2E/DX2 analytically ! ! D73 D(15,11,21,23) 45.6342 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,10) 0.0112 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,17) 165.6564 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,10) -165.6353 calculate D2E/DX2 analytically ! ! D77 D(16,12,13,17) 0.0099 calculate D2E/DX2 analytically ! ! D78 D(10,18,21,11) 0.0333 calculate D2E/DX2 analytically ! ! D79 D(10,18,21,22) -118.1186 calculate D2E/DX2 analytically ! ! D80 D(10,18,21,23) 124.6654 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,11) -124.5937 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 117.2544 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) 0.0384 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,11) 118.1893 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 0.0374 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -117.1786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338787 1.157695 0.063948 2 6 0 0.274558 0.698385 -0.857502 3 6 0 0.269432 -0.671782 -0.855424 4 6 0 1.330181 -1.136124 0.067523 5 8 0 1.849729 0.009811 0.667965 6 1 0 -0.086669 1.338618 -1.628219 7 1 0 -0.096007 -1.311663 -1.624467 8 8 0 1.742673 2.249639 0.318480 9 8 0 1.725926 -2.230230 0.325487 10 6 0 -1.405573 -1.338506 0.458420 11 6 0 -1.394553 1.381825 0.455118 12 6 0 -1.021284 0.719599 1.595807 13 6 0 -1.027052 -0.676536 1.597547 14 1 0 -1.245466 -2.398401 0.391182 15 1 0 -1.225567 2.440161 0.385185 16 1 0 -0.516215 1.246515 2.381210 17 1 0 -0.526487 -1.205656 2.384344 18 6 0 -2.480203 -0.755135 -0.440553 19 1 0 -2.390045 -1.145348 -1.445353 20 1 0 -3.433900 -1.100449 -0.055296 21 6 0 -2.474200 0.805008 -0.442102 22 1 0 -3.424974 1.158312 -0.056910 23 1 0 -2.381722 1.192574 -1.447731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480750 0.000000 3 C 2.309924 1.370178 0.000000 4 C 2.293838 2.309856 1.480754 0.000000 5 O 1.394107 2.298336 2.298395 1.394141 0.000000 6 H 2.219930 1.065077 2.183055 3.317733 3.284483 7 H 3.317697 2.183082 1.065092 2.219832 3.284422 8 O 1.191743 2.438172 3.476088 3.420017 2.269455 9 O 3.419987 3.476020 2.438173 1.191733 2.269450 10 C 3.730703 2.950156 2.230773 2.770940 3.529711 11 C 2.770270 2.230694 2.950198 3.730211 3.528894 12 C 2.847535 2.774596 3.100068 3.362849 3.099582 13 C 3.363559 3.100301 2.774520 2.847586 3.100172 14 H 4.408091 3.668756 2.613457 2.886530 3.931453 15 H 2.885104 2.613127 3.668558 4.407104 3.929886 16 H 2.969618 3.378614 3.843554 3.799907 3.172118 17 H 3.801173 3.844036 3.378551 2.969800 3.173282 18 C 4.300945 3.142495 2.782006 3.862942 4.534563 19 H 4.635319 3.293178 2.764977 4.016087 4.876083 20 H 5.281286 4.199047 3.812955 4.765798 5.447249 21 C 3.862557 2.782013 3.143129 4.301282 4.534418 22 H 4.765294 3.813006 4.199465 5.281233 5.446741 23 H 4.016040 2.765577 3.294733 4.636491 4.876502 6 7 8 9 10 6 H 0.000000 7 H 2.650301 0.000000 8 O 2.822425 4.454061 0.000000 9 O 4.454116 2.822326 4.479905 0.000000 10 C 3.641507 2.460509 4.775544 3.258700 0.000000 11 C 2.460228 3.642221 3.257907 4.775053 2.720356 12 C 3.413361 3.918205 3.407645 4.226390 2.382672 13 C 3.918002 3.413445 4.227279 3.407490 1.370800 14 H 4.402966 2.562244 5.526168 2.976872 1.074026 15 H 2.562085 4.403498 2.975096 5.525163 3.783661 16 H 4.033425 4.771405 3.219268 4.619626 3.342217 17 H 4.771524 4.033251 4.621249 3.219007 2.121232 18 C 3.394608 2.719516 5.238079 4.522636 1.517664 19 H 3.392502 2.307022 5.631731 4.610212 2.151940 20 H 4.430248 3.694379 6.177354 5.295772 2.105870 21 C 2.718808 3.396187 4.521886 5.238599 2.558820 22 H 3.694023 4.431708 5.294949 6.177395 3.252330 23 H 2.306767 3.395134 4.609503 5.633175 3.315516 11 12 13 14 15 11 C 0.000000 12 C 1.370783 0.000000 13 C 2.382657 1.396149 0.000000 14 H 3.783706 3.350121 2.113727 0.000000 15 H 1.074021 2.113686 3.350079 4.838607 0.000000 16 H 2.121231 1.072191 2.138506 4.216330 2.431478 17 H 3.342232 2.138510 1.072186 2.431516 4.216317 18 C 2.558801 2.906896 2.504331 2.217359 3.530704 19 H 3.315026 3.821019 3.367012 2.500613 4.190794 20 H 3.252867 3.443753 2.950340 2.583267 4.196031 21 C 1.517682 2.504263 2.906781 3.530719 2.217479 22 H 2.105882 2.949859 3.442953 4.195385 2.583791 23 H 2.152011 3.367138 3.821311 4.191394 2.500550 16 17 18 19 20 16 H 0.000000 17 H 2.452194 0.000000 18 C 3.978215 3.464104 0.000000 19 H 4.886188 4.259468 1.081674 0.000000 20 H 4.467403 3.796836 1.084990 1.738939 0.000000 21 C 3.464062 3.978084 1.560155 2.194876 2.168273 22 H 3.796457 4.466463 2.168191 2.881961 2.258779 23 H 4.259556 4.886533 2.194920 2.337937 2.881650 21 22 23 21 C 0.000000 22 H 1.084974 0.000000 23 H 1.081688 1.738945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.455641 1.146995 -0.221831 2 6 0 0.345097 0.685030 -1.085487 3 6 0 0.345217 -0.685148 -1.085522 4 6 0 1.455822 -1.146843 -0.221793 5 8 0 2.002635 0.000149 0.351822 6 1 0 -0.059470 1.325060 -1.834536 7 1 0 -0.058677 -1.325241 -1.834902 8 8 0 1.868549 2.240084 0.012504 9 8 0 1.868965 -2.239821 0.012600 10 6 0 -1.254159 -1.360302 0.315376 11 6 0 -1.253510 1.360054 0.316223 12 6 0 -0.816928 0.697509 1.434022 13 6 0 -0.817371 -0.698639 1.433638 14 1 0 -1.093937 -2.419471 0.237775 15 1 0 -1.092493 2.419135 0.239143 16 1 0 -0.272304 1.225146 2.192030 17 1 0 -0.273218 -1.227048 2.191442 18 6 0 -2.377779 -0.779669 -0.523460 19 1 0 -2.340359 -1.167988 -1.532334 20 1 0 -3.308066 -1.129224 -0.088052 21 6 0 -2.377705 0.780486 -0.522613 22 1 0 -3.307691 1.129554 -0.086210 23 1 0 -2.340924 1.169949 -1.531084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366579 0.8950483 0.6725450 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6989733017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368192 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.11D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.67D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.16D-13 9.97D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.37D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.18D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-08 2.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D-10 3.25D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 470 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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) (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) (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) (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 -- -20.52169 -20.46631 -20.46586 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22473 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19453 -1.50186 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18288 -1.11699 -1.05030 -1.04826 Alpha occ. eigenvalues -- -0.94032 -0.88086 -0.85109 -0.83642 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69779 -0.69369 -0.68646 -0.65461 Alpha occ. eigenvalues -- -0.65387 -0.63349 -0.61813 -0.61791 -0.60770 Alpha occ. eigenvalues -- -0.57952 -0.57133 -0.55916 -0.53481 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48349 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32444 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18751 0.22030 0.23632 Alpha virt. eigenvalues -- 0.26850 0.27710 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32822 0.32987 0.36296 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41335 0.42257 0.45866 Alpha virt. eigenvalues -- 0.47902 0.48366 0.56227 0.57575 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68662 0.70561 0.84618 0.86099 Alpha virt. eigenvalues -- 0.87238 0.92483 0.93682 0.94052 0.96625 Alpha virt. eigenvalues -- 0.96728 0.99866 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05230 1.09012 1.09030 1.10977 1.13456 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17333 1.20260 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27414 1.27707 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34021 1.35602 1.36655 1.38069 Alpha virt. eigenvalues -- 1.39622 1.41430 1.45460 1.49114 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62063 1.69688 1.73427 1.77580 Alpha virt. eigenvalues -- 1.83153 1.87396 1.91084 1.91431 1.94427 Alpha virt. eigenvalues -- 1.94515 1.99512 2.03823 2.04685 2.09437 Alpha virt. eigenvalues -- 2.14143 2.16334 2.42475 2.46514 2.52193 Alpha virt. eigenvalues -- 2.61856 3.24375 3.57058 3.76551 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384243 0.140751 -0.071487 -0.082758 0.189917 -0.022220 2 C 0.140751 6.011650 0.177510 -0.071517 -0.106643 0.388049 3 C -0.071487 0.177510 6.011487 0.140743 -0.106670 -0.024391 4 C -0.082758 -0.071517 0.140743 4.384307 0.189949 0.002092 5 O 0.189917 -0.106643 -0.106670 0.189949 8.630478 0.001387 6 H -0.022220 0.388049 -0.024391 0.002092 0.001387 0.374419 7 H 0.002091 -0.024396 0.388048 -0.022229 0.001387 -0.000082 8 O 0.576636 -0.083339 0.003747 -0.001265 -0.045232 -0.000966 9 O -0.001264 0.003746 -0.083327 0.576643 -0.045234 -0.000002 10 C 0.001844 -0.020870 0.047518 -0.016323 -0.000996 0.000755 11 C -0.016363 0.047484 -0.020866 0.001846 -0.001003 -0.009074 12 C -0.021899 -0.016672 -0.030436 0.002642 0.002783 0.000215 13 C 0.002647 -0.030417 -0.016668 -0.021891 0.002766 0.000050 14 H -0.000045 0.000593 -0.011952 0.001453 0.000036 -0.000008 15 H 0.001458 -0.011977 0.000594 -0.000045 0.000036 -0.000103 16 H 0.000660 0.000986 -0.000164 0.000058 -0.000208 -0.000006 17 H 0.000058 -0.000164 0.000984 0.000660 -0.000208 0.000000 18 C -0.000004 -0.005448 -0.031975 0.000391 -0.000012 -0.000226 19 H 0.000000 0.001100 -0.003362 0.000055 0.000000 -0.000146 20 H 0.000002 0.000032 0.001585 -0.000021 0.000000 0.000008 21 C 0.000390 -0.031972 -0.005426 -0.000004 -0.000012 -0.001202 22 H -0.000021 0.001585 0.000032 0.000002 0.000000 0.000019 23 H 0.000055 -0.003353 0.001096 0.000000 0.000000 0.002419 7 8 9 10 11 12 1 C 0.002091 0.576636 -0.001264 0.001844 -0.016363 -0.021899 2 C -0.024396 -0.083339 0.003746 -0.020870 0.047484 -0.016672 3 C 0.388048 0.003747 -0.083327 0.047518 -0.020866 -0.030436 4 C -0.022229 -0.001265 0.576643 -0.016323 0.001846 0.002642 5 O 0.001387 -0.045232 -0.045234 -0.000996 -0.001003 0.002783 6 H -0.000082 -0.000966 -0.000002 0.000755 -0.009074 0.000215 7 H 0.374433 -0.000002 -0.000965 -0.009064 0.000754 0.000050 8 O -0.000002 8.142111 -0.000001 0.000004 -0.001876 -0.001949 9 O -0.000965 -0.000001 8.142051 -0.001868 0.000004 0.000120 10 C -0.009064 0.000004 -0.001868 5.483334 -0.041171 -0.108409 11 C 0.000754 -0.001876 0.000004 -0.041171 5.483584 0.439783 12 C 0.000050 -0.001949 0.000120 -0.108409 0.439783 5.309005 13 C 0.000213 0.000119 -0.001948 0.439795 -0.108416 0.407361 14 H -0.000102 0.000000 0.002099 0.395536 0.000054 0.003347 15 H -0.000008 0.002114 0.000000 0.000054 0.395509 -0.037541 16 H 0.000000 0.000295 0.000000 0.002503 -0.035672 0.401367 17 H -0.000006 0.000000 0.000296 -0.035675 0.002504 -0.032205 18 C -0.001205 0.000000 0.000014 0.266964 -0.062011 0.010145 19 H 0.002416 0.000000 0.000001 -0.046043 0.002999 -0.000346 20 H 0.000019 0.000000 0.000000 -0.051841 0.003448 0.000041 21 C -0.000225 0.000014 0.000000 -0.062009 0.266978 -0.103348 22 H 0.000008 0.000000 0.000000 0.003448 -0.051847 -0.001003 23 H -0.000145 0.000001 0.000000 0.003000 -0.046031 0.003982 13 14 15 16 17 18 1 C 0.002647 -0.000045 0.001458 0.000660 0.000058 -0.000004 2 C -0.030417 0.000593 -0.011977 0.000986 -0.000164 -0.005448 3 C -0.016668 -0.011952 0.000594 -0.000164 0.000984 -0.031975 4 C -0.021891 0.001453 -0.000045 0.000058 0.000660 0.000391 5 O 0.002766 0.000036 0.000036 -0.000208 -0.000208 -0.000012 6 H 0.000050 -0.000008 -0.000103 -0.000006 0.000000 -0.000226 7 H 0.000213 -0.000102 -0.000008 0.000000 -0.000006 -0.001205 8 O 0.000119 0.000000 0.002114 0.000295 0.000000 0.000000 9 O -0.001948 0.002099 0.000000 0.000000 0.000296 0.000014 10 C 0.439795 0.395536 0.000054 0.002503 -0.035675 0.266964 11 C -0.108416 0.000054 0.395509 -0.035672 0.002504 -0.062011 12 C 0.407361 0.003347 -0.037541 0.401367 -0.032205 0.010145 13 C 5.308987 -0.037537 0.003349 -0.032206 0.401366 -0.103317 14 H -0.037537 0.412488 0.000001 -0.000031 -0.001859 -0.031469 15 H 0.003349 0.000001 0.412448 -0.001859 -0.000031 0.002133 16 H -0.032206 -0.000031 -0.001859 0.395673 -0.001394 0.000025 17 H 0.401366 -0.001859 -0.000031 -0.001394 0.395683 0.001771 18 C -0.103317 -0.031469 0.002133 0.000025 0.001771 5.441448 19 H 0.003982 -0.000993 -0.000045 0.000001 -0.000021 0.387066 20 H -0.000997 -0.001021 -0.000017 -0.000005 -0.000041 0.396790 21 C 0.010143 0.002134 -0.031444 0.001770 0.000025 0.231169 22 H 0.000044 -0.000017 -0.001020 -0.000041 -0.000005 -0.042557 23 H -0.000346 -0.000045 -0.000994 -0.000021 0.000001 -0.037076 19 20 21 22 23 1 C 0.000000 0.000002 0.000390 -0.000021 0.000055 2 C 0.001100 0.000032 -0.031972 0.001585 -0.003353 3 C -0.003362 0.001585 -0.005426 0.000032 0.001096 4 C 0.000055 -0.000021 -0.000004 0.000002 0.000000 5 O 0.000000 0.000000 -0.000012 0.000000 0.000000 6 H -0.000146 0.000008 -0.001202 0.000019 0.002419 7 H 0.002416 0.000019 -0.000225 0.000008 -0.000145 8 O 0.000000 0.000000 0.000014 0.000000 0.000001 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.046043 -0.051841 -0.062009 0.003448 0.003000 11 C 0.002999 0.003448 0.266978 -0.051847 -0.046031 12 C -0.000346 0.000041 -0.103348 -0.001003 0.003982 13 C 0.003982 -0.000997 0.010143 0.000044 -0.000346 14 H -0.000993 -0.001021 0.002134 -0.000017 -0.000045 15 H -0.000045 -0.000017 -0.031444 -0.001020 -0.000994 16 H 0.000001 -0.000005 0.001770 -0.000041 -0.000021 17 H -0.000021 -0.000041 0.000025 -0.000005 0.000001 18 C 0.387066 0.396790 0.231169 -0.042557 -0.037076 19 H 0.495964 -0.026087 -0.037087 0.002064 -0.004339 20 H -0.026087 0.473339 -0.042539 -0.005568 0.002060 21 C -0.037087 -0.042539 5.441388 0.396790 0.387077 22 H 0.002064 -0.005568 0.396790 0.473342 -0.026081 23 H -0.004339 0.002060 0.387077 -0.026081 0.495919 Mulliken charges: 1 1 C 0.915309 2 C -0.366720 3 C -0.366622 4 C 0.915211 5 O -0.712522 6 H 0.289013 7 H 0.289010 8 O -0.590411 9 O -0.590364 10 C -0.250487 11 C -0.250618 12 C -0.227034 13 C -0.227079 14 H 0.267337 15 H 0.267387 16 H 0.268268 17 H 0.268260 18 C -0.422616 19 H 0.222822 20 H 0.250814 21 C -0.422610 22 H 0.250828 23 H 0.222822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915309 2 C -0.077707 3 C -0.077611 4 C 0.915211 5 O -0.712522 8 O -0.590411 9 O -0.590364 10 C 0.016850 11 C 0.016769 12 C 0.041235 13 C 0.041181 18 C 0.051020 21 C 0.051040 APT charges: 1 1 C 1.195305 2 C -0.115739 3 C -0.115516 4 C 1.195130 5 O -0.864715 6 H 0.073792 7 H 0.073763 8 O -0.769348 9 O -0.769276 10 C -0.004556 11 C -0.004628 12 C -0.135056 13 C -0.135164 14 H 0.038479 15 H 0.038541 16 H 0.078246 17 H 0.078231 18 C 0.079768 19 H -0.005785 20 H -0.002758 21 C 0.079835 22 H -0.002766 23 H -0.005784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.195305 2 C -0.041947 3 C -0.041753 4 C 1.195130 5 O -0.864715 8 O -0.769348 9 O -0.769276 10 C 0.033924 11 C 0.033913 12 C -0.056810 13 C -0.056933 18 C 0.071225 21 C 0.071285 Electronic spatial extent (au): = 1863.5094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3214 Y= -0.0011 Z= -2.2650 Tot= 6.7149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1148 YY= -85.0857 ZZ= -71.4848 XY= 0.0003 XZ= -0.4982 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5530 YY= -4.5239 ZZ= 9.0769 XY= 0.0003 XZ= -0.4982 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1297 YYY= -0.0132 ZZZ= 0.4059 XYY= -31.8166 XXY= 0.0023 XXZ= -12.6521 XZZ= 9.4499 YZZ= -0.0036 YYZ= -2.8813 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6247 YYYY= -860.8727 ZZZZ= -368.3645 XXXY= 0.0138 XXXZ= -4.7200 YYYX= 0.0024 YYYZ= 0.0015 ZZZX= 24.6988 ZZZY= -0.0016 XXYY= -394.5289 XXZZ= -276.8182 YYZZ= -179.7742 XXYZ= 0.0051 YYXZ= 2.3089 ZZXY= -0.0062 N-N= 8.246989733017D+02 E-N=-3.066549712762D+03 KE= 6.044490282211D+02 Exact polarizability: 93.874 0.004 108.788 0.025 -0.001 82.185 Approx polarizability: 81.092 0.006 119.000 -0.674 -0.001 88.445 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 --- -643.9140 -1.8841 -1.2663 -0.2892 -0.0005 0.0002 Low frequencies --- 0.0008 64.9893 142.0644 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6952447 27.4543845 8.8827816 Diagonal vibrational hyperpolarizability: -242.2000714 0.0145663 9.3615966 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 -- -643.9140 64.9893 142.0644 Red. masses -- 7.6018 4.1871 7.2199 Frc consts -- 1.8570 0.0104 0.0859 IR Inten -- 36.4410 2.2398 0.6313 Raman Activ -- 83.5802 0.7503 2.3548 Depolar (P) -- 0.5925 0.7500 0.7500 Depolar (U) -- 0.7441 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.11 -0.08 0.03 2 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 3 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 4 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 5 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 6 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 7 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.09 8 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 9 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 10 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 11 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 12 6 -0.01 0.09 -0.05 -0.06 0.15 -0.05 0.07 0.09 -0.04 13 6 -0.01 -0.09 -0.05 0.06 0.15 0.05 -0.07 0.09 0.04 14 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 15 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 16 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 17 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 18 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 19 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 20 1 -0.07 0.03 -0.14 0.04 -0.04 0.28 -0.07 0.14 -0.14 21 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 22 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.14 23 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 4 5 6 A A A Frequencies -- 152.5411 191.7099 200.6120 Red. masses -- 6.9922 14.8702 2.2426 Frc consts -- 0.0959 0.3220 0.0532 IR Inten -- 6.0919 1.0146 0.8968 Raman Activ -- 0.7463 0.2302 0.6884 Depolar (P) -- 0.2359 0.3738 0.7500 Depolar (U) -- 0.3817 0.5442 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 2 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 0.01 3 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 4 6 0.11 0.01 -0.01 -0.09 0.01 0.05 0.00 0.03 0.00 5 8 0.17 0.00 -0.06 -0.55 0.00 0.55 0.00 0.04 0.00 6 1 -0.06 -0.01 0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 7 1 -0.06 0.01 0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 8 8 0.23 -0.02 -0.16 0.24 -0.07 -0.28 -0.02 0.04 -0.01 9 8 0.22 0.02 -0.16 0.24 0.07 -0.28 0.02 0.04 0.01 10 6 -0.14 -0.01 0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 11 6 -0.14 0.01 0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 12 6 -0.25 0.00 0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 13 6 -0.25 0.00 0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 14 1 -0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 15 1 -0.16 0.01 0.09 0.00 0.01 0.00 0.12 -0.05 0.03 16 1 -0.35 0.00 0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 17 1 -0.35 0.00 0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 18 6 -0.05 0.00 -0.07 0.01 0.00 0.03 -0.13 0.02 0.13 19 1 0.06 0.00 -0.06 -0.02 0.00 0.03 -0.39 -0.15 0.18 20 1 -0.10 0.00 -0.17 0.02 0.00 0.06 -0.11 0.25 0.37 21 6 -0.05 0.00 -0.07 0.01 0.00 0.03 0.13 0.02 -0.13 22 1 -0.10 0.00 -0.17 0.02 0.00 0.06 0.11 0.25 -0.37 23 1 0.06 0.00 -0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 7 8 9 A A A Frequencies -- 260.7262 263.0715 405.2562 Red. masses -- 3.6148 3.9819 3.3768 Frc consts -- 0.1448 0.1624 0.3268 IR Inten -- 1.0028 4.2661 0.7847 Raman Activ -- 1.5992 4.9906 11.9895 Depolar (P) -- 0.7500 0.6498 0.4776 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.03 0.06 0.00 0.04 -0.03 0.00 0.05 2 6 -0.03 0.07 0.05 0.04 0.01 0.02 -0.09 -0.01 0.16 3 6 0.03 0.07 -0.05 0.04 -0.01 0.03 -0.09 0.01 0.16 4 6 -0.04 0.05 -0.03 0.06 0.00 0.04 -0.03 0.00 0.05 5 8 0.00 0.04 0.00 0.06 0.00 0.02 0.05 0.00 0.02 6 1 0.03 0.08 0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 7 1 -0.03 0.08 -0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 8 8 0.06 0.04 0.03 0.10 -0.02 0.07 -0.03 0.02 -0.05 9 8 -0.06 0.04 -0.03 0.10 0.02 0.07 -0.03 -0.02 -0.05 10 6 -0.19 -0.09 0.16 -0.08 0.00 -0.10 -0.10 -0.02 0.05 11 6 0.19 -0.09 -0.16 -0.08 0.00 -0.10 -0.10 0.02 0.05 12 6 0.11 -0.01 -0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 13 6 -0.11 -0.01 0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 14 1 -0.22 -0.10 0.23 -0.10 0.00 -0.12 -0.17 -0.03 0.09 15 1 0.21 -0.10 -0.24 -0.11 0.00 -0.12 -0.17 0.03 0.09 16 1 0.20 -0.01 -0.15 0.18 0.00 -0.24 0.34 0.01 -0.21 17 1 -0.20 -0.01 0.15 0.18 0.00 -0.24 0.34 -0.01 -0.21 18 6 0.00 -0.08 -0.06 -0.23 0.00 0.09 0.03 0.01 -0.11 19 1 0.25 -0.01 -0.07 -0.40 0.00 0.08 0.22 0.01 -0.10 20 1 -0.11 -0.11 -0.32 -0.14 -0.01 0.26 -0.06 -0.01 -0.30 21 6 0.00 -0.08 0.06 -0.23 0.00 0.09 0.03 -0.01 -0.11 22 1 0.11 -0.11 0.33 -0.15 0.01 0.26 -0.06 0.01 -0.30 23 1 -0.26 -0.01 0.07 -0.39 0.00 0.08 0.22 -0.01 -0.10 10 11 12 A A A Frequencies -- 438.4382 492.2012 594.3618 Red. masses -- 9.3353 6.0690 5.5008 Frc consts -- 1.0573 0.8663 1.1449 IR Inten -- 13.0755 1.9498 1.4418 Raman Activ -- 1.2376 9.6671 2.2480 Depolar (P) -- 0.7459 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.09 -0.12 -0.07 0.16 0.02 -0.05 0.03 2 6 0.18 -0.03 0.08 -0.22 0.04 0.30 0.05 0.06 0.05 3 6 0.18 0.03 0.08 0.22 0.04 -0.30 -0.05 0.06 -0.05 4 6 0.08 -0.02 0.09 0.12 -0.07 -0.16 -0.02 -0.05 -0.03 5 8 0.21 0.00 0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 6 1 0.27 0.01 0.07 -0.19 0.20 0.41 0.09 0.16 0.12 7 1 0.27 -0.01 0.07 0.19 0.20 -0.41 -0.09 0.16 -0.11 8 8 -0.25 0.22 -0.25 -0.03 -0.04 -0.14 -0.08 0.00 -0.06 9 8 -0.25 -0.22 -0.25 0.03 -0.04 0.14 0.08 0.00 0.06 10 6 0.04 0.00 -0.07 0.00 0.01 0.05 -0.11 0.06 -0.12 11 6 0.04 0.00 -0.07 0.00 0.01 -0.05 0.11 0.06 0.13 12 6 -0.06 0.00 -0.02 -0.07 0.01 0.00 0.06 0.18 0.18 13 6 -0.06 0.00 -0.02 0.07 0.01 0.00 -0.06 0.18 -0.18 14 1 0.12 0.02 -0.12 0.00 0.02 0.00 0.08 0.08 0.07 15 1 0.12 -0.02 -0.12 0.00 0.02 0.00 -0.08 0.08 -0.07 16 1 -0.09 -0.01 0.01 -0.15 0.06 0.02 0.00 0.04 0.31 17 1 -0.09 0.01 0.01 0.15 0.06 -0.02 0.00 0.04 -0.31 18 6 -0.05 0.00 0.06 0.03 0.07 0.02 -0.16 -0.20 -0.10 19 1 -0.20 0.00 0.06 0.05 0.06 0.03 -0.21 -0.15 -0.13 20 1 0.02 0.00 0.21 0.03 0.07 0.01 -0.18 -0.13 -0.08 21 6 -0.05 0.00 0.06 -0.03 0.07 -0.02 0.16 -0.20 0.10 22 1 0.02 0.00 0.21 -0.03 0.07 -0.01 0.18 -0.13 0.08 23 1 -0.20 0.00 0.06 -0.05 0.06 -0.03 0.20 -0.15 0.13 13 14 15 A A A Frequencies -- 618.4794 636.1872 649.6476 Red. masses -- 2.7261 5.6517 4.4139 Frc consts -- 0.6144 1.3477 1.0976 IR Inten -- 0.1369 0.0794 5.3566 Raman Activ -- 3.7740 13.7929 2.0722 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 0.04 0.05 -0.04 0.15 -0.09 0.04 2 6 0.05 0.04 0.03 0.06 0.02 -0.06 0.19 0.12 -0.01 3 6 -0.05 0.04 -0.03 0.06 -0.02 -0.06 -0.19 0.12 0.01 4 6 -0.02 -0.03 -0.04 0.04 -0.05 -0.04 -0.15 -0.09 -0.04 5 8 0.00 -0.04 0.00 -0.03 0.00 0.01 0.00 -0.10 0.00 6 1 0.05 0.14 0.11 0.14 -0.01 -0.14 0.38 0.28 0.03 7 1 -0.05 0.14 -0.11 0.14 0.01 -0.14 -0.38 0.28 -0.03 8 8 -0.04 0.01 -0.04 0.00 0.07 0.01 -0.13 0.04 -0.08 9 8 0.04 0.01 0.04 0.00 -0.07 0.01 0.13 0.04 0.08 10 6 0.10 0.03 -0.06 -0.03 0.29 0.02 -0.01 -0.04 0.08 11 6 -0.10 0.03 0.06 -0.03 -0.29 0.02 0.01 -0.04 -0.08 12 6 0.20 -0.02 -0.10 0.12 -0.03 0.20 -0.12 -0.06 -0.02 13 6 -0.20 -0.02 0.10 0.12 0.03 0.20 0.12 -0.06 0.02 14 1 0.03 0.02 -0.02 -0.17 0.27 0.05 -0.02 -0.03 -0.03 15 1 -0.03 0.02 0.02 -0.17 -0.27 0.05 0.02 -0.03 0.03 16 1 0.48 -0.07 -0.27 0.04 0.20 0.09 -0.25 0.02 0.02 17 1 -0.48 -0.07 0.27 0.04 -0.20 0.09 0.25 0.02 -0.02 18 6 0.04 -0.01 0.02 -0.16 0.06 -0.12 0.04 0.05 0.02 19 1 -0.14 -0.05 0.02 0.09 -0.02 -0.08 0.19 0.07 0.02 20 1 0.13 -0.02 0.21 -0.15 -0.11 -0.22 -0.02 0.02 -0.14 21 6 -0.04 -0.01 -0.02 -0.16 -0.06 -0.12 -0.04 0.05 -0.02 22 1 -0.13 -0.02 -0.21 -0.15 0.11 -0.22 0.02 0.02 0.14 23 1 0.14 -0.05 -0.02 0.09 0.02 -0.08 -0.19 0.07 -0.02 16 17 18 A A A Frequencies -- 684.6018 799.7696 816.0884 Red. masses -- 10.3724 8.4726 3.2384 Frc consts -- 2.8642 3.1930 1.2707 IR Inten -- 2.7269 15.1041 59.3829 Raman Activ -- 11.0751 0.5318 2.4474 Depolar (P) -- 0.1367 0.7500 0.3560 Depolar (U) -- 0.2404 0.8571 0.5251 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 2 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 3 6 0.00 -0.05 0.05 0.13 0.36 0.14 0.04 -0.01 -0.05 4 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 5 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 6 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 7 1 -0.21 0.22 -0.07 0.04 0.31 0.24 0.42 0.03 -0.29 8 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 9 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 10 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 11 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 12 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 13 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 14 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 15 1 -0.11 0.14 0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 16 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 17 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 -0.22 -0.04 0.14 18 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 19 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 20 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 21 6 0.04 0.02 0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 22 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 23 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 19 20 21 A A A Frequencies -- 832.0856 844.5840 862.1622 Red. masses -- 1.4294 7.7672 3.5143 Frc consts -- 0.5831 3.2644 1.5391 IR Inten -- 20.8073 0.2415 2.7234 Raman Activ -- 8.0308 13.4874 19.8495 Depolar (P) -- 0.2253 0.7500 0.0035 Depolar (U) -- 0.3677 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 -0.01 2 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 -0.02 0.01 3 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 0.02 0.01 4 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 5 8 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 -0.16 -0.01 0.12 -0.33 -0.05 0.27 -0.23 0.03 0.18 7 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 -0.23 -0.03 0.18 8 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 9 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 10 6 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.08 0.16 -0.06 11 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 -0.08 -0.16 -0.06 12 6 -0.05 0.02 0.03 0.00 0.02 0.02 -0.04 0.00 -0.07 13 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 -0.04 0.00 -0.07 14 1 0.41 0.13 -0.29 0.00 0.01 -0.01 -0.31 0.14 -0.13 15 1 0.41 -0.13 -0.29 0.00 0.01 0.01 -0.31 -0.14 -0.13 16 1 0.35 -0.02 -0.22 0.04 0.00 0.00 -0.08 0.09 -0.11 17 1 0.35 0.02 -0.22 -0.04 0.00 0.00 -0.08 -0.09 -0.11 18 6 0.00 -0.02 -0.01 0.03 0.00 0.00 0.15 0.20 0.10 19 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 0.02 0.16 0.11 20 1 0.00 0.00 0.01 0.07 -0.01 0.08 0.18 0.21 0.16 21 6 0.00 0.02 -0.01 -0.03 0.00 0.00 0.15 -0.20 0.10 22 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 0.18 -0.21 0.16 23 1 0.00 0.04 0.00 0.04 -0.02 -0.01 0.02 -0.16 0.11 22 23 24 A A A Frequencies -- 886.9201 932.1573 952.9375 Red. masses -- 1.2235 7.9006 1.7335 Frc consts -- 0.5671 4.0447 0.9275 IR Inten -- 24.0410 1.4384 7.0835 Raman Activ -- 5.7605 5.1537 3.1594 Depolar (P) -- 0.6554 0.6496 0.7500 Depolar (U) -- 0.7918 0.7876 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 2 6 0.00 -0.01 0.00 0.30 -0.02 0.28 0.01 0.02 -0.01 3 6 0.00 0.01 0.00 0.30 0.02 0.28 -0.01 0.02 0.01 4 6 -0.01 0.00 0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 5 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 6 1 -0.21 0.03 0.15 0.38 -0.18 0.13 0.02 0.02 -0.02 7 1 -0.21 -0.03 0.15 0.38 0.18 0.13 -0.03 0.02 0.02 8 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 10 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 11 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.02 0.02 12 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.11 13 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.02 0.03 -0.11 14 1 -0.04 0.00 0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 15 1 -0.04 0.00 0.08 -0.05 0.01 0.03 0.48 -0.11 -0.29 16 1 -0.11 0.06 0.07 -0.01 0.01 0.00 0.19 -0.10 0.05 17 1 -0.11 -0.06 0.07 -0.01 -0.01 0.00 -0.19 -0.10 -0.05 18 6 0.02 -0.03 -0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 19 1 -0.35 -0.33 0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 20 1 0.10 0.24 0.31 0.02 0.04 0.09 0.21 -0.04 0.18 21 6 0.02 0.03 -0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 22 1 0.10 -0.24 0.31 0.02 -0.04 0.09 -0.21 -0.04 -0.18 23 1 -0.35 0.33 0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 25 26 27 A A A Frequencies -- 961.0318 962.0516 1014.0282 Red. masses -- 2.3696 1.2655 7.5576 Frc consts -- 1.2895 0.6901 4.5786 IR Inten -- 0.5996 69.4867 95.6109 Raman Activ -- 3.0673 10.5372 0.2217 Depolar (P) -- 0.7500 0.4150 0.7500 Depolar (U) -- 0.8571 0.5866 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 -0.12 -0.03 2 6 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.15 -0.05 0.12 3 6 0.02 -0.01 0.00 0.03 0.02 0.00 -0.15 -0.05 -0.12 4 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 -0.12 0.03 5 8 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.54 0.00 6 1 0.04 -0.06 -0.08 -0.37 0.08 0.32 0.26 0.27 0.34 7 1 -0.04 -0.06 0.08 -0.37 -0.08 0.32 -0.26 0.27 -0.34 8 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 0.03 9 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 -0.03 10 6 -0.10 0.16 0.00 0.05 0.00 -0.01 -0.01 0.03 0.00 11 6 0.10 0.16 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 12 6 0.04 -0.07 -0.01 0.04 0.01 -0.03 -0.02 -0.01 -0.01 13 6 -0.04 -0.07 0.01 0.04 -0.01 -0.03 0.02 -0.01 0.01 14 1 0.09 0.22 -0.31 0.04 0.00 -0.02 -0.05 0.03 -0.03 15 1 -0.09 0.22 0.31 0.04 0.00 -0.02 0.05 0.03 0.03 16 1 -0.12 -0.20 0.21 -0.32 0.06 0.19 -0.02 -0.02 -0.01 17 1 0.12 -0.20 -0.21 -0.32 -0.06 0.19 0.02 -0.02 0.01 18 6 0.08 -0.05 0.09 -0.05 0.00 0.01 0.00 -0.01 0.01 19 1 0.27 -0.21 0.16 0.09 0.17 -0.05 0.06 -0.02 0.02 20 1 0.07 -0.17 0.00 -0.03 -0.20 -0.12 -0.01 -0.04 -0.04 21 6 -0.08 -0.05 -0.09 -0.05 0.00 0.01 0.00 -0.01 -0.01 22 1 -0.07 -0.17 0.00 -0.03 0.20 -0.12 0.01 -0.04 0.04 23 1 -0.27 -0.20 -0.16 0.09 -0.17 -0.05 -0.06 -0.02 -0.02 28 29 30 A A A Frequencies -- 1072.5766 1073.5558 1105.5672 Red. masses -- 2.8685 1.5569 2.1438 Frc consts -- 1.9443 1.0572 1.5438 IR Inten -- 9.6569 16.0763 30.9896 Raman Activ -- 8.8572 8.9874 0.0221 Depolar (P) -- 0.2965 0.7498 0.7497 Depolar (U) -- 0.4574 0.8570 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 0.03 -0.04 -0.04 0.03 -0.04 2 6 -0.01 -0.01 0.01 0.07 -0.01 -0.01 0.07 -0.02 0.00 3 6 -0.01 0.01 0.01 -0.07 -0.01 0.01 -0.07 -0.02 0.00 4 6 0.01 0.00 -0.01 0.05 0.03 0.04 0.04 0.03 0.04 5 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 6 1 0.01 -0.08 -0.06 -0.38 0.15 0.39 -0.22 0.14 0.30 7 1 0.03 0.09 -0.08 0.38 0.15 -0.39 0.22 0.14 -0.30 8 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.14 -0.02 0.01 0.06 -0.02 -0.01 -0.11 0.00 11 6 0.01 0.14 -0.02 -0.01 0.06 0.02 0.01 -0.11 0.00 12 6 0.05 0.12 0.10 -0.05 -0.03 -0.03 0.13 0.05 0.04 13 6 0.05 -0.13 0.10 0.05 -0.03 0.03 -0.13 0.05 -0.04 14 1 0.03 -0.11 -0.44 -0.28 0.01 0.10 0.21 -0.07 -0.07 15 1 0.05 0.11 -0.44 0.27 0.01 -0.08 -0.21 -0.07 0.07 16 1 0.04 0.13 0.12 0.07 -0.03 -0.12 -0.32 0.11 0.32 17 1 0.04 -0.13 0.13 -0.07 -0.03 0.12 0.32 0.11 -0.32 18 6 -0.04 0.17 -0.05 -0.05 -0.03 0.02 0.06 0.04 0.07 19 1 -0.19 0.24 -0.08 0.15 -0.03 0.03 0.10 0.06 0.07 20 1 -0.05 0.24 -0.03 -0.10 -0.06 -0.12 0.01 0.06 -0.03 21 6 -0.04 -0.18 -0.05 0.05 -0.02 -0.02 -0.06 0.04 -0.07 22 1 -0.05 -0.25 -0.02 0.10 -0.06 0.12 -0.01 0.06 0.03 23 1 -0.19 -0.24 -0.08 -0.15 -0.02 -0.03 -0.10 0.06 -0.07 31 32 33 A A A Frequencies -- 1119.9633 1148.3995 1164.4655 Red. masses -- 1.3557 1.5183 1.4037 Frc consts -- 1.0019 1.1798 1.1215 IR Inten -- 5.4808 0.3474 18.3325 Raman Activ -- 1.4195 0.9221 18.1245 Depolar (P) -- 0.1763 0.7500 0.3011 Depolar (U) -- 0.2998 0.8571 0.4629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.03 2 6 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.07 -0.02 3 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.02 4 6 0.00 0.00 0.02 0.02 0.02 0.02 0.05 0.02 0.03 5 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 -0.04 6 1 -0.04 0.27 0.21 0.17 0.01 -0.04 0.25 0.54 0.22 7 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 0.25 -0.54 0.22 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 10 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 -0.01 11 6 0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 -0.01 12 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 0.02 0.02 0.01 13 6 -0.05 0.01 0.03 0.03 0.03 -0.08 0.02 -0.02 0.01 14 1 -0.30 -0.11 0.29 0.24 0.01 -0.13 0.09 0.03 -0.20 15 1 -0.30 0.11 0.29 -0.24 0.01 0.13 0.09 -0.03 -0.20 16 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 -0.09 0.10 0.04 17 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 -0.09 -0.10 0.04 18 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 0.02 -0.03 0.01 19 1 -0.08 0.12 -0.05 0.25 0.07 0.08 0.04 -0.07 0.03 20 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 -0.02 0.05 -0.01 21 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 0.02 0.03 0.02 22 1 0.02 0.03 0.01 0.14 -0.03 0.20 -0.02 -0.05 -0.01 23 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 0.04 0.07 0.03 34 35 36 A A A Frequencies -- 1167.2459 1181.8649 1186.0413 Red. masses -- 2.3998 1.8479 1.6199 Frc consts -- 1.9264 1.5208 1.3425 IR Inten -- 64.6993 1.5857 1.9365 Raman Activ -- 0.9656 9.8047 1.3179 Depolar (P) -- 0.7496 0.3935 0.7500 Depolar (U) -- 0.8569 0.5648 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 -0.12 0.01 -0.01 0.00 -0.01 0.01 0.00 2 6 0.05 -0.05 0.12 -0.01 0.01 0.00 0.04 -0.01 -0.02 3 6 -0.05 -0.05 -0.12 -0.01 -0.01 0.00 -0.04 -0.01 0.02 4 6 0.10 0.09 0.12 0.01 0.01 0.00 0.01 0.01 0.00 5 8 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 6 1 0.60 0.14 -0.02 0.09 0.10 0.01 -0.20 0.07 0.19 7 1 -0.61 0.14 0.02 0.09 -0.10 0.01 0.20 0.08 -0.19 8 8 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 0.01 0.01 0.01 0.08 -0.09 -0.01 0.05 11 6 0.01 0.03 -0.01 0.01 -0.01 0.08 0.09 -0.01 -0.05 12 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 -0.06 0.01 0.02 13 6 0.00 -0.02 0.03 0.00 0.11 -0.07 0.06 0.01 -0.02 14 1 -0.06 0.02 0.05 0.42 0.07 0.11 0.32 0.08 -0.24 15 1 0.05 0.02 -0.05 0.42 -0.07 0.11 -0.32 0.08 0.24 16 1 -0.11 -0.01 0.04 -0.08 -0.37 0.15 0.23 -0.03 -0.16 17 1 0.11 -0.01 -0.04 -0.08 0.37 0.15 -0.23 -0.03 0.16 18 6 0.02 -0.01 -0.05 -0.03 0.11 -0.03 0.07 0.00 -0.08 19 1 -0.14 -0.03 -0.04 -0.07 0.08 -0.02 -0.23 -0.11 -0.04 20 1 0.07 0.01 0.08 -0.09 0.25 -0.04 0.16 0.09 0.21 21 6 -0.02 -0.01 0.05 -0.03 -0.11 -0.03 -0.07 0.00 0.08 22 1 -0.07 0.01 -0.08 -0.09 -0.25 -0.04 -0.16 0.09 -0.21 23 1 0.14 -0.04 0.04 -0.07 -0.08 -0.02 0.23 -0.11 0.04 37 38 39 A A A Frequencies -- 1301.7983 1310.5360 1324.9317 Red. masses -- 1.2277 2.4329 1.4235 Frc consts -- 1.2258 2.4619 1.4723 IR Inten -- 1.7956 235.2443 84.1439 Raman Activ -- 12.0430 49.5930 2.6670 Depolar (P) -- 0.7500 0.2580 0.2464 Depolar (U) -- 0.8571 0.4102 0.3954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.08 0.12 -0.08 0.04 -0.08 2 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 3 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 4 6 0.00 0.00 0.00 0.14 0.08 0.12 -0.08 -0.04 -0.08 5 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 6 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 7 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 8 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 9 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 10 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.01 0.00 0.01 11 6 0.03 -0.04 0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 12 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 13 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 14 1 -0.29 -0.05 -0.46 0.18 0.02 0.31 0.26 0.02 0.29 15 1 0.29 -0.06 0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 16 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 -0.09 0.39 -0.20 17 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 -0.09 -0.38 -0.20 18 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 19 1 0.02 -0.04 0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 20 1 0.03 -0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 21 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 22 1 -0.03 -0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 23 1 -0.02 -0.03 -0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 40 41 42 A A A Frequencies -- 1381.9367 1411.6257 1430.0554 Red. masses -- 1.1094 1.7971 1.0827 Frc consts -- 1.2482 2.1098 1.3045 IR Inten -- 4.0319 17.9402 1.2379 Raman Activ -- 10.0490 39.6332 5.5590 Depolar (P) -- 0.6891 0.2821 0.7499 Depolar (U) -- 0.8160 0.4401 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.01 3 6 0.02 -0.01 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 4 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.09 -0.04 0.01 0.18 0.10 0.02 0.00 0.06 0.04 7 1 -0.09 0.04 0.01 0.18 -0.10 0.02 0.00 0.06 -0.04 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.03 -0.01 -0.03 0.08 0.00 0.07 -0.02 0.00 0.02 11 6 0.03 0.01 -0.03 0.08 0.00 0.07 0.02 0.00 -0.02 12 6 -0.01 0.01 0.00 -0.04 0.07 -0.07 -0.01 0.00 -0.01 13 6 -0.01 -0.01 0.00 -0.04 -0.07 -0.07 0.01 0.00 0.01 14 1 0.01 -0.03 0.14 -0.02 0.00 -0.04 0.03 0.01 0.01 15 1 0.01 0.03 0.14 -0.02 0.00 -0.04 -0.03 0.01 -0.01 16 1 -0.02 0.16 -0.09 -0.05 0.13 -0.10 0.00 -0.03 0.01 17 1 -0.02 -0.16 -0.09 -0.05 -0.13 -0.10 0.00 -0.03 -0.01 18 6 -0.02 0.00 0.04 -0.06 0.09 -0.02 -0.03 0.00 0.04 19 1 0.18 -0.22 0.13 0.26 -0.44 0.19 -0.14 0.45 -0.13 20 1 -0.30 0.43 -0.23 0.12 -0.25 0.09 0.18 -0.45 0.12 21 6 -0.02 0.00 0.04 -0.05 -0.09 -0.02 0.03 0.00 -0.04 22 1 -0.30 -0.43 -0.23 0.12 0.25 0.09 -0.18 -0.45 -0.12 23 1 0.18 0.22 0.13 0.26 0.45 0.19 0.13 0.45 0.13 43 44 45 A A A Frequencies -- 1457.0278 1517.3049 1533.2045 Red. masses -- 1.6117 1.3734 1.4126 Frc consts -- 2.0160 1.8628 1.9564 IR Inten -- 0.0004 5.6735 2.7779 Raman Activ -- 0.5611 0.2046 0.5706 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 3 6 0.10 -0.07 0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 4 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.58 0.24 0.01 0.02 0.01 -0.02 -0.02 0.00 7 1 -0.26 0.58 -0.24 -0.01 0.02 -0.01 0.02 -0.02 0.00 8 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.02 0.00 0.07 -0.02 0.08 11 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.07 -0.02 -0.08 12 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.06 -0.01 13 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.06 0.01 14 1 -0.02 0.00 0.00 -0.09 0.02 -0.11 -0.25 -0.03 -0.39 15 1 0.02 0.00 0.00 0.09 0.02 0.11 0.25 -0.03 0.39 16 1 0.01 -0.02 0.01 0.02 -0.11 0.04 0.09 -0.42 0.26 17 1 -0.01 -0.02 -0.01 -0.02 -0.11 -0.04 -0.09 -0.42 -0.26 18 6 -0.01 0.01 -0.01 0.07 -0.09 0.05 -0.04 0.01 -0.03 19 1 0.03 -0.08 0.03 -0.21 0.40 -0.15 0.03 -0.07 0.00 20 1 -0.02 0.03 -0.01 -0.20 0.40 -0.14 0.03 -0.06 0.05 21 6 0.01 0.01 0.01 -0.07 -0.09 -0.05 0.04 0.01 0.03 22 1 0.02 0.03 0.01 0.20 0.40 0.14 -0.03 -0.06 -0.05 23 1 -0.03 -0.08 -0.03 0.21 0.40 0.15 -0.03 -0.07 0.00 46 47 48 A A A Frequencies -- 1549.1781 1606.6437 1653.2203 Red. masses -- 2.4000 1.7336 1.1185 Frc consts -- 3.3936 2.6366 1.8011 IR Inten -- 40.8253 5.1375 7.5859 Raman Activ -- 84.4389 2.3570 19.2063 Depolar (P) -- 0.3089 0.7369 0.7500 Depolar (U) -- 0.4720 0.8485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.19 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 3 6 0.04 -0.19 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.15 -0.13 -0.04 -0.03 -0.05 0.01 0.00 0.00 7 1 -0.32 0.15 -0.13 -0.04 0.03 -0.05 -0.01 0.00 0.00 8 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 -0.06 -0.03 0.07 0.00 0.11 0.00 0.01 0.02 11 6 -0.06 0.06 -0.03 0.07 0.00 0.11 0.00 0.01 -0.02 12 6 0.01 -0.08 0.04 -0.02 -0.09 -0.03 0.01 -0.02 0.03 13 6 0.01 0.08 0.04 -0.02 0.09 -0.03 -0.01 -0.02 -0.03 14 1 0.21 -0.04 0.07 -0.28 0.00 -0.44 -0.02 0.01 -0.03 15 1 0.21 0.04 0.07 -0.28 0.00 -0.44 0.02 0.01 0.03 16 1 -0.02 0.18 -0.12 -0.10 0.25 -0.24 -0.01 0.09 -0.03 17 1 -0.02 -0.17 -0.12 -0.10 -0.25 -0.24 0.01 0.10 0.03 18 6 0.00 0.07 -0.01 -0.01 -0.03 -0.01 -0.04 -0.04 -0.03 19 1 0.08 -0.24 0.11 -0.09 0.15 -0.09 0.44 0.21 -0.08 20 1 0.17 -0.31 0.07 -0.07 0.11 -0.02 0.10 0.24 0.42 21 6 0.00 -0.07 -0.01 -0.01 0.03 -0.01 0.03 -0.04 0.03 22 1 0.17 0.30 0.07 -0.07 -0.11 -0.02 -0.10 0.24 -0.42 23 1 0.08 0.24 0.11 -0.09 -0.15 -0.09 -0.44 0.21 0.08 49 50 51 A A A Frequencies -- 1661.4296 1685.2136 1721.5864 Red. masses -- 2.7337 1.2841 2.9311 Frc consts -- 4.4460 2.1487 5.1184 IR Inten -- 12.8121 4.9508 12.9157 Raman Activ -- 16.8033 18.4910 7.8317 Depolar (P) -- 0.5649 0.6607 0.7500 Depolar (U) -- 0.7220 0.7957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.17 0.01 0.00 0.05 0.01 0.01 0.00 0.00 3 6 0.01 -0.17 0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 -0.07 -0.15 -0.01 -0.01 -0.05 -0.03 0.00 0.02 7 1 -0.12 0.07 -0.15 -0.01 0.01 -0.05 0.03 0.00 -0.02 8 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.07 0.05 0.02 0.03 0.03 0.09 0.07 0.16 11 6 0.02 -0.07 0.05 0.02 -0.03 0.03 -0.09 0.07 -0.16 12 6 -0.02 0.18 -0.07 -0.01 0.07 -0.03 0.08 -0.11 0.17 13 6 -0.02 -0.18 -0.07 -0.01 -0.07 -0.03 -0.08 -0.11 -0.17 14 1 0.00 0.07 0.07 0.00 0.04 0.01 -0.16 0.09 -0.20 15 1 0.00 -0.07 0.07 0.00 -0.04 0.01 0.16 0.09 0.20 16 1 0.05 -0.23 0.17 0.01 -0.08 0.06 -0.01 0.46 -0.13 17 1 0.05 0.23 0.17 0.01 0.08 0.06 0.01 0.46 0.13 18 6 -0.03 -0.05 -0.02 0.04 0.01 0.03 0.00 -0.01 -0.01 19 1 0.26 0.24 -0.10 -0.47 -0.15 0.05 -0.27 0.00 -0.03 20 1 0.03 0.25 0.29 -0.12 -0.18 -0.42 -0.06 -0.06 -0.17 21 6 -0.03 0.05 -0.02 0.04 -0.01 0.03 0.00 -0.01 0.01 22 1 0.03 -0.25 0.29 -0.12 0.18 -0.42 0.06 -0.06 0.17 23 1 0.26 -0.24 -0.10 -0.47 0.15 0.05 0.27 0.00 0.03 52 53 54 A A A Frequencies -- 1980.1266 2064.6595 3203.9729 Red. masses -- 12.7499 12.3288 1.0681 Frc consts -- 29.4539 30.9648 6.4599 IR Inten -- 655.9547 253.3569 14.9513 Raman Activ -- 21.6691 81.5880 53.2537 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 3 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 4 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 5 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 6 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 7 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 8 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 9 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 15 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 16 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.19 20 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 0.28 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 22 1 0.01 0.01 0.01 0.01 0.02 0.00 0.58 -0.20 -0.28 23 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 0.19 55 56 57 A A A Frequencies -- 3223.0847 3245.6607 3268.0474 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5139 6.7913 6.9137 IR Inten -- 28.1881 8.4927 26.9849 Raman Activ -- 207.1635 32.5623 78.9824 Depolar (P) -- 0.1379 0.7500 0.7171 Depolar (U) -- 0.2424 0.8571 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 15 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 -0.02 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 19 1 -0.03 0.09 0.26 0.03 -0.24 -0.63 -0.03 0.23 0.61 20 1 0.55 0.19 -0.27 0.16 0.06 -0.06 -0.23 -0.09 0.10 21 6 -0.04 0.03 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 22 1 0.56 -0.19 -0.27 -0.16 0.06 0.06 -0.23 0.09 0.10 23 1 -0.03 -0.09 0.26 -0.03 -0.24 0.64 -0.03 -0.23 0.61 58 59 60 A A A Frequencies -- 3351.6497 3355.8901 3369.9723 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6011 0.6195 5.4097 Raman Activ -- 18.0705 98.1193 28.4684 Depolar (P) -- 0.7499 0.5645 0.7500 Depolar (U) -- 0.8571 0.7216 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.04 0.01 11 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.04 -0.01 12 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.04 13 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.04 14 1 -0.08 0.55 0.04 -0.10 0.64 0.05 0.06 -0.43 -0.04 15 1 0.08 0.54 -0.04 -0.10 -0.64 0.05 -0.07 -0.43 0.04 16 1 -0.22 -0.21 -0.31 0.14 0.14 0.19 -0.28 -0.27 -0.40 17 1 0.22 -0.22 0.31 0.14 -0.14 0.19 0.28 -0.27 0.40 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3384.8302 3454.7812 3473.1528 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6698 7.8206 IR Inten -- 3.2173 0.5688 2.0869 Raman Activ -- 150.1923 42.9991 76.3480 Depolar (P) -- 0.1575 0.7500 0.1333 Depolar (U) -- 0.2721 0.8571 0.2353 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 -0.03 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.28 -0.42 0.49 0.28 -0.43 0.49 7 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 0.27 0.42 0.49 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.369792016.361902683.45031 X 0.99983 -0.00001 0.01856 Y 0.00001 1.00000 0.00001 Z -0.01856 -0.00001 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04296 0.03228 Rotational constants (GHZ): 1.23666 0.89505 0.67255 1 imaginary frequencies ignored. Zero-point vibrational energy 513197.4 (Joules/Mol) 122.65712 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.51 204.40 219.47 275.83 288.64 (Kelvin) 375.13 378.50 583.07 630.81 708.17 855.15 889.85 915.33 934.70 984.99 1150.69 1174.17 1197.18 1215.17 1240.46 1276.08 1341.16 1371.06 1382.71 1384.18 1458.96 1543.20 1544.61 1590.66 1611.38 1652.29 1675.40 1679.40 1700.44 1706.45 1873.00 1885.57 1906.28 1988.30 2031.01 2057.53 2096.34 2183.06 2205.94 2228.92 2311.60 2378.61 2390.42 2424.64 2476.98 2848.96 2970.58 4609.80 4637.29 4669.78 4701.99 4822.27 4828.37 4848.63 4870.01 4970.65 4997.09 Zero-point correction= 0.195467 (Hartree/Particle) Thermal correction to Energy= 0.204892 Thermal correction to Enthalpy= 0.205836 Thermal correction to Gibbs Free Energy= 0.160239 Sum of electronic and zero-point Energies= -605.414902 Sum of electronic and thermal Energies= -605.405476 Sum of electronic and thermal Enthalpies= -605.404532 Sum of electronic and thermal Free Energies= -605.450129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.572 36.963 95.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.002 24.082 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.127 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.641 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197372D-73 -73.704714 -169.711376 Total V=0 0.159762D+17 16.203472 37.309874 Vib (Bot) 0.210092D-87 -87.677590 -201.885111 Vib (Bot) 1 0.317557D+01 0.501821 1.155487 Vib (Bot) 2 0.143049D+01 0.155485 0.358018 Vib (Bot) 3 0.132829D+01 0.123294 0.283894 Vib (Bot) 4 0.104332D+01 0.018419 0.042411 Vib (Bot) 5 0.993703D+00 -0.002744 -0.006317 Vib (Bot) 6 0.744698D+00 -0.128020 -0.294776 Vib (Bot) 7 0.737202D+00 -0.132413 -0.304893 Vib (Bot) 8 0.438113D+00 -0.358414 -0.825279 Vib (Bot) 9 0.394778D+00 -0.403647 -0.929431 Vib (Bot) 10 0.336219D+00 -0.473378 -1.089994 Vib (Bot) 11 0.252683D+00 -0.597424 -1.375620 Vib (Bot) 12 0.236831D+00 -0.625561 -1.440407 Vib (V=0) 0.170058D+03 2.230597 5.136138 Vib (V=0) 1 0.371469D+01 0.569923 1.312295 Vib (V=0) 2 0.201536D+01 0.304352 0.700796 Vib (V=0) 3 0.191928D+01 0.283139 0.651951 Vib (V=0) 4 0.165695D+01 0.219308 0.504976 Vib (V=0) 5 0.161241D+01 0.207474 0.477727 Vib (V=0) 6 0.139698D+01 0.145191 0.334314 Vib (V=0) 7 0.139077D+01 0.143255 0.329856 Vib (V=0) 8 0.116479D+01 0.066247 0.152539 Vib (V=0) 9 0.113706D+01 0.055785 0.128449 Vib (V=0) 10 0.110253D+01 0.042391 0.097608 Vib (V=0) 11 0.106022D+01 0.025397 0.058478 Vib (V=0) 12 0.105325D+01 0.022533 0.051884 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100591D+07 6.002560 13.821405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007231 0.000014322 0.000009290 2 6 -0.000039465 0.000054060 0.000011340 3 6 -0.000009615 -0.000052263 -0.000005449 4 6 0.000018464 -0.000007832 0.000022113 5 8 -0.000006508 -0.000010955 -0.000015341 6 1 0.000032375 0.000003371 -0.000013113 7 1 -0.000002491 0.000002675 0.000007006 8 8 -0.000001167 -0.000004837 -0.000008400 9 8 -0.000000750 -0.000002155 -0.000006195 10 6 0.000036236 0.000014590 0.000010016 11 6 0.000023916 -0.000014081 0.000000356 12 6 -0.000006926 -0.000003988 0.000010633 13 6 -0.000006621 -0.000000242 -0.000000878 14 1 0.000012070 0.000002305 -0.000003226 15 1 -0.000003893 0.000002458 -0.000005368 16 1 -0.000008248 -0.000002127 0.000002783 17 1 -0.000002877 0.000000071 0.000003110 18 6 -0.000007419 -0.000007084 -0.000024045 19 1 -0.000014464 -0.000008478 -0.000000970 20 1 0.000002565 0.000016914 0.000000130 21 6 -0.000009167 0.000005228 -0.000008045 22 1 -0.000003137 -0.000000267 0.000004869 23 1 -0.000010109 -0.000001686 0.000009384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054060 RMS 0.000014801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045829 RMS 0.000006805 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 --- -0.04467 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02455 0.02958 0.03228 0.03449 0.03621 Eigenvalues --- 0.04165 0.04584 0.04721 0.05129 0.05258 Eigenvalues --- 0.05528 0.05558 0.05758 0.06084 0.07553 Eigenvalues --- 0.07944 0.08310 0.08831 0.09377 0.09999 Eigenvalues --- 0.10970 0.12727 0.13406 0.14086 0.14244 Eigenvalues --- 0.16533 0.16922 0.21275 0.21466 0.24801 Eigenvalues --- 0.26533 0.27404 0.28112 0.29881 0.31417 Eigenvalues --- 0.35919 0.36261 0.36335 0.36853 0.37324 Eigenvalues --- 0.37695 0.38022 0.39791 0.39813 0.40095 Eigenvalues --- 0.40136 0.42117 0.42283 0.47667 0.48379 Eigenvalues --- 0.51521 1.01394 1.02671 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D12 D63 1 -0.56120 -0.56095 0.14151 -0.14140 0.13366 D48 R18 R4 D55 D68 1 -0.13365 -0.12686 0.12634 0.12577 -0.12575 Angle between quadratic step and forces= 77.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039257 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79821 0.00000 0.00000 0.00004 0.00004 2.79825 R2 2.63448 0.00001 0.00000 0.00002 0.00002 2.63450 R3 2.25207 -0.00001 0.00000 -0.00002 -0.00002 2.25205 R4 2.58926 0.00005 0.00000 0.00000 0.00000 2.58926 R5 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R6 4.21540 0.00001 0.00000 0.00055 0.00055 4.21595 R7 2.79822 0.00001 0.00000 0.00003 0.00003 2.79825 R8 2.01273 -0.00001 0.00000 -0.00002 -0.00002 2.01271 R9 4.21555 -0.00002 0.00000 0.00040 0.00040 4.21595 R10 2.63454 0.00000 0.00000 -0.00005 -0.00005 2.63450 R11 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R12 2.59044 -0.00001 0.00000 -0.00009 -0.00009 2.59034 R13 2.02962 0.00000 0.00000 0.00000 0.00000 2.02961 R14 2.86797 0.00003 0.00000 0.00007 0.00007 2.86804 R15 2.59040 0.00001 0.00000 -0.00006 -0.00006 2.59034 R16 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R17 2.86800 0.00001 0.00000 0.00003 0.00003 2.86804 R18 2.63834 -0.00001 0.00000 0.00008 0.00008 2.63842 R19 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R20 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R21 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R22 2.05033 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R23 2.94827 0.00000 0.00000 0.00004 0.00004 2.94830 R24 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R25 2.04409 -0.00001 0.00000 -0.00003 -0.00003 2.04407 A1 1.85211 0.00000 0.00000 0.00001 0.00001 1.85212 A2 2.29254 0.00000 0.00000 -0.00002 -0.00002 2.29252 A3 2.13849 0.00001 0.00000 0.00001 0.00001 2.13850 A4 1.88802 -0.00001 0.00000 -0.00004 -0.00004 1.88798 A5 2.10319 0.00000 0.00000 -0.00013 -0.00013 2.10306 A6 1.64743 0.00001 0.00000 0.00019 0.00019 1.64762 A7 2.21547 0.00000 0.00000 0.00007 0.00007 2.21554 A8 1.87831 -0.00001 0.00000 -0.00009 -0.00009 1.87822 A9 1.55866 0.00001 0.00000 0.00014 0.00014 1.55880 A10 1.88793 0.00000 0.00000 0.00004 0.00004 1.88798 A11 2.21550 0.00000 0.00000 0.00004 0.00004 2.21554 A12 1.87819 0.00000 0.00000 0.00003 0.00003 1.87822 A13 2.10301 0.00000 0.00000 0.00006 0.00006 2.10306 A14 1.64794 0.00000 0.00000 -0.00032 -0.00032 1.64762 A15 1.55887 0.00000 0.00000 -0.00007 -0.00007 1.55880 A16 1.85215 -0.00001 0.00000 -0.00002 -0.00002 1.85212 A17 2.29255 0.00000 0.00000 -0.00003 -0.00003 2.29252 A18 2.13844 0.00001 0.00000 0.00005 0.00005 2.13850 A19 1.93222 0.00002 0.00000 0.00002 0.00002 1.93225 A20 1.70899 0.00001 0.00000 0.00012 0.00012 1.70911 A21 1.71746 -0.00001 0.00000 -0.00028 -0.00028 1.71718 A22 1.63877 0.00001 0.00000 0.00003 0.00003 1.63880 A23 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A24 2.09686 0.00000 0.00000 -0.00006 -0.00006 2.09679 A25 2.03510 0.00000 0.00000 0.00009 0.00009 2.03519 A26 1.70914 0.00000 0.00000 -0.00003 -0.00003 1.70911 A27 1.71718 0.00000 0.00000 0.00000 0.00000 1.71718 A28 1.63882 0.00001 0.00000 -0.00002 -0.00002 1.63880 A29 2.07989 0.00000 0.00000 0.00006 0.00006 2.07995 A30 2.09676 0.00000 0.00000 0.00003 0.00003 2.09679 A31 2.03527 0.00000 0.00000 -0.00008 -0.00008 2.03519 A32 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A33 2.09488 0.00000 0.00000 0.00002 0.00002 2.09490 A34 2.08572 0.00000 0.00000 -0.00002 -0.00002 2.08570 A35 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A36 2.09486 0.00000 0.00000 0.00004 0.00004 2.09490 A37 2.08573 0.00000 0.00000 -0.00003 -0.00003 2.08570 A38 1.93110 0.00001 0.00000 0.00012 0.00012 1.93122 A39 1.86474 0.00000 0.00000 -0.00005 -0.00005 1.86469 A40 1.96302 -0.00001 0.00000 -0.00002 -0.00002 1.96300 A41 1.86324 0.00000 0.00000 -0.00001 -0.00001 1.86323 A42 1.93853 0.00000 0.00000 0.00011 0.00011 1.93864 A43 1.89863 -0.00001 0.00000 -0.00016 -0.00016 1.89847 A44 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A45 1.86476 0.00000 0.00000 -0.00006 -0.00006 1.86469 A46 1.93116 0.00000 0.00000 0.00006 0.00006 1.93122 A47 1.89854 0.00000 0.00000 -0.00007 -0.00007 1.89847 A48 1.93858 0.00000 0.00000 0.00007 0.00007 1.93864 A49 1.86325 0.00000 0.00000 -0.00002 -0.00002 1.86323 D1 -0.08757 0.00000 0.00000 0.00009 0.00009 -0.08749 D2 -2.84610 0.00001 0.00000 0.00032 0.00032 -2.84578 D3 1.83517 -0.00001 0.00000 0.00006 0.00006 1.83523 D4 3.06487 0.00000 0.00000 -0.00006 -0.00006 3.06480 D5 0.30634 0.00001 0.00000 0.00017 0.00017 0.30651 D6 -1.29557 -0.00001 0.00000 -0.00009 -0.00009 -1.29567 D7 0.14663 0.00000 0.00000 -0.00007 -0.00007 0.14655 D8 -3.00462 0.00000 0.00000 0.00006 0.00006 -3.00456 D9 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D10 -2.72616 0.00000 0.00000 -0.00044 -0.00044 -2.72660 D11 1.76130 0.00000 0.00000 -0.00039 -0.00039 1.76091 D12 2.72697 -0.00001 0.00000 -0.00037 -0.00037 2.72660 D13 0.00075 -0.00001 0.00000 -0.00075 -0.00075 0.00000 D14 -1.79498 -0.00001 0.00000 -0.00070 -0.00070 -1.79567 D15 -1.76069 0.00000 0.00000 -0.00022 -0.00022 -1.76091 D16 1.79627 0.00000 0.00000 -0.00060 -0.00060 1.79567 D17 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D18 -0.95024 0.00000 0.00000 0.00045 0.00045 -0.94978 D19 1.16499 0.00000 0.00000 0.00051 0.00051 1.16551 D20 -3.06502 0.00000 0.00000 0.00043 0.00043 -3.06459 D21 0.98094 0.00000 0.00000 0.00046 0.00046 0.98140 D22 3.09617 0.00000 0.00000 0.00052 0.00052 3.09669 D23 -1.13384 0.00000 0.00000 0.00043 0.00043 -1.13340 D24 -3.05412 0.00000 0.00000 0.00057 0.00057 -3.05356 D25 -0.93889 0.00001 0.00000 0.00062 0.00062 -0.93827 D26 1.11428 0.00000 0.00000 0.00054 0.00054 1.11482 D27 0.08747 0.00000 0.00000 0.00002 0.00002 0.08749 D28 -3.06490 0.00000 0.00000 0.00010 0.00010 -3.06480 D29 2.84542 0.00000 0.00000 0.00036 0.00036 2.84578 D30 -0.30695 0.00000 0.00000 0.00044 0.00044 -0.30651 D31 -1.83533 0.00000 0.00000 0.00010 0.00010 -1.83523 D32 1.29549 0.00000 0.00000 0.00018 0.00018 1.29567 D33 -0.98190 0.00000 0.00000 0.00050 0.00050 -0.98140 D34 -3.09720 0.00000 0.00000 0.00051 0.00051 -3.09669 D35 1.13295 0.00000 0.00000 0.00046 0.00046 1.13340 D36 0.94935 0.00000 0.00000 0.00043 0.00043 0.94978 D37 -1.16595 0.00000 0.00000 0.00045 0.00045 -1.16551 D38 3.06420 0.00000 0.00000 0.00039 0.00039 3.06459 D39 3.05308 0.00000 0.00000 0.00047 0.00047 3.05356 D40 0.93778 0.00000 0.00000 0.00049 0.00049 0.93827 D41 -1.11526 0.00000 0.00000 0.00043 0.00043 -1.11482 D42 -0.14659 0.00000 0.00000 0.00004 0.00004 -0.14655 D43 3.00460 0.00000 0.00000 -0.00003 -0.00003 3.00456 D44 1.13099 0.00000 0.00000 0.00005 0.00005 1.13105 D45 -1.75872 0.00000 0.00000 0.00000 0.00000 -1.75872 D46 2.95098 0.00000 0.00000 -0.00020 -0.00020 2.95078 D47 0.06126 0.00000 0.00000 -0.00025 -0.00025 0.06102 D48 -0.60055 -0.00001 0.00000 -0.00004 -0.00004 -0.60058 D49 2.79292 -0.00001 0.00000 -0.00009 -0.00009 2.79284 D50 0.97255 0.00000 0.00000 0.00053 0.00053 0.97307 D51 2.99441 0.00000 0.00000 0.00055 0.00055 2.99497 D52 -1.20669 -0.00001 0.00000 0.00030 0.00030 -1.20639 D53 2.74388 0.00001 0.00000 0.00067 0.00067 2.74455 D54 -1.51744 0.00001 0.00000 0.00069 0.00069 -1.51675 D55 0.56464 0.00000 0.00000 0.00044 0.00044 0.56509 D56 -0.79748 0.00001 0.00000 0.00081 0.00081 -0.79667 D57 1.22439 0.00001 0.00000 0.00084 0.00084 1.22522 D58 -2.97672 0.00000 0.00000 0.00059 0.00059 -2.97613 D59 -1.13110 0.00000 0.00000 0.00005 0.00005 -1.13105 D60 1.75864 0.00000 0.00000 0.00008 0.00008 1.75872 D61 -2.95083 0.00000 0.00000 0.00005 0.00005 -2.95078 D62 -0.06109 0.00000 0.00000 0.00008 0.00008 -0.06102 D63 0.60057 0.00001 0.00000 0.00001 0.00001 0.60058 D64 -2.79288 0.00001 0.00000 0.00004 0.00004 -2.79284 D65 1.20602 0.00000 0.00000 0.00037 0.00037 1.20639 D66 -2.99522 0.00000 0.00000 0.00025 0.00025 -2.99497 D67 -0.97330 0.00000 0.00000 0.00022 0.00022 -0.97307 D68 -0.56550 -0.00001 0.00000 0.00041 0.00041 -0.56509 D69 1.51645 -0.00001 0.00000 0.00029 0.00029 1.51675 D70 -2.74481 -0.00001 0.00000 0.00027 0.00027 -2.74455 D71 2.97578 0.00000 0.00000 0.00035 0.00035 2.97613 D72 -1.22545 0.00000 0.00000 0.00023 0.00023 -1.22522 D73 0.79647 0.00000 0.00000 0.00020 0.00020 0.79667 D74 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D75 2.89125 0.00000 0.00000 -0.00013 -0.00013 2.89112 D76 -2.89088 0.00000 0.00000 -0.00023 -0.00023 -2.89112 D77 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D78 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D79 -2.06156 0.00000 0.00000 -0.00047 -0.00047 -2.06203 D80 2.17582 0.00001 0.00000 -0.00044 -0.00044 2.17538 D81 -2.17457 -0.00001 0.00000 -0.00081 -0.00081 -2.17538 D82 2.04648 0.00000 0.00000 -0.00070 -0.00070 2.04578 D83 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D84 2.06279 0.00000 0.00000 -0.00077 -0.00077 2.06203 D85 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D86 -2.04515 0.00000 0.00000 -0.00062 -0.00062 -2.04578 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-3.686501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0651 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2307 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4808 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0651 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2308 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1917 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3708 -DE/DX = 0.0 ! ! R13 R(10,14) 1.074 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5177 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3708 -DE/DX = 0.0 ! ! R16 R(11,15) 1.074 -DE/DX = 0.0 ! ! R17 R(11,21) 1.5177 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3961 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0722 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0722 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R22 R(18,20) 1.085 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5602 -DE/DX = 0.0 ! ! R24 R(21,22) 1.085 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1182 -DE/DX = 0.0 ! ! A2 A(2,1,8) 131.3527 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.5263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1756 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.504 -DE/DX = 0.0 ! ! A6 A(1,2,11) 94.391 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.9372 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.619 -DE/DX = 0.0 ! ! A9 A(6,2,11) 89.3047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1706 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.9386 -DE/DX = 0.0 ! ! A12 A(2,3,10) 107.6124 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4933 -DE/DX = 0.0 ! ! A14 A(4,3,10) 94.4199 -DE/DX = 0.0 ! ! A15 A(7,3,10) 89.3167 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.1201 -DE/DX = 0.0 ! ! A17 A(3,4,9) 131.3533 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.5238 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.7081 -DE/DX = 0.0 ! ! A20 A(3,10,13) 97.9182 -DE/DX = 0.0 ! ! A21 A(3,10,14) 98.4033 -DE/DX = 0.0 ! ! A22 A(3,10,18) 93.8946 -DE/DX = 0.0 ! ! A23 A(13,10,14) 119.1708 -DE/DX = 0.0 ! ! A24 A(13,10,18) 120.1411 -DE/DX = 0.0 ! ! A25 A(14,10,18) 116.6028 -DE/DX = 0.0 ! ! A26 A(2,11,12) 97.9264 -DE/DX = 0.0 ! ! A27 A(2,11,15) 98.3872 -DE/DX = 0.0 ! ! A28 A(2,11,21) 93.8976 -DE/DX = 0.0 ! ! A29 A(12,11,15) 119.1688 -DE/DX = 0.0 ! ! A30 A(12,11,21) 120.1355 -DE/DX = 0.0 ! ! A31 A(15,11,21) 116.6122 -DE/DX = 0.0 ! ! A32 A(11,12,13) 118.882 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.0279 -DE/DX = 0.0 ! ! A34 A(13,12,16) 119.5028 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.8821 -DE/DX = 0.0 ! ! A36 A(10,13,17) 120.0269 -DE/DX = 0.0 ! ! A37 A(12,13,17) 119.5035 -DE/DX = 0.0 ! ! A38 A(10,18,19) 110.6438 -DE/DX = 0.0 ! ! A39 A(10,18,20) 106.842 -DE/DX = 0.0 ! ! A40 A(10,18,21) 112.473 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.7559 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.0697 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.7837 -DE/DX = 0.0 ! ! A44 A(11,21,18) 112.4708 -DE/DX = 0.0 ! ! A45 A(11,21,22) 106.8427 -DE/DX = 0.0 ! ! A46 A(11,21,23) 110.6473 -DE/DX = 0.0 ! ! A47 A(18,21,22) 108.7783 -DE/DX = 0.0 ! ! A48 A(18,21,23) 111.0723 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.7566 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -5.0177 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -163.0695 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) 105.1476 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 175.6039 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 17.5521 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -74.2308 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 8.4012 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) -172.1522 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0036 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -156.1976 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 100.9151 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 156.244 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0428 -DE/DX = 0.0 ! ! D14 D(6,2,3,10) -102.8445 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -100.88 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 102.9188 -DE/DX = 0.0 ! ! D17 D(11,2,3,10) 0.0315 -DE/DX = 0.0 ! ! D18 D(1,2,11,12) -54.4445 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 66.7492 -DE/DX = 0.0 ! ! D20 D(1,2,11,21) -175.6126 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 56.2039 -DE/DX = 0.0 ! ! D22 D(3,2,11,15) 177.3976 -DE/DX = 0.0 ! ! D23 D(3,2,11,21) -64.9642 -DE/DX = 0.0 ! ! D24 D(6,2,11,12) -174.9884 -DE/DX = 0.0 ! ! D25 D(6,2,11,15) -53.7946 -DE/DX = 0.0 ! ! D26 D(6,2,11,21) 63.8435 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 5.0117 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -175.606 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 163.0306 -DE/DX = 0.0 ! ! D30 D(7,3,4,9) -17.5871 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -105.1564 -DE/DX = 0.0 ! ! D32 D(10,3,4,9) 74.2259 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -56.2588 -DE/DX = 0.0 ! ! D34 D(2,3,10,14) -177.4565 -DE/DX = 0.0 ! ! D35 D(2,3,10,18) 64.913 -DE/DX = 0.0 ! ! D36 D(4,3,10,13) 54.3937 -DE/DX = 0.0 ! ! D37 D(4,3,10,14) -66.8041 -DE/DX = 0.0 ! ! D38 D(4,3,10,18) 175.5655 -DE/DX = 0.0 ! ! D39 D(7,3,10,13) 174.9288 -DE/DX = 0.0 ! ! D40 D(7,3,10,14) 53.731 -DE/DX = 0.0 ! ! D41 D(7,3,10,18) -63.8994 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -8.3993 -DE/DX = 0.0 ! ! D43 D(9,4,5,1) 172.1506 -DE/DX = 0.0 ! ! D44 D(3,10,13,12) 64.8012 -DE/DX = 0.0 ! ! D45 D(3,10,13,17) -100.7672 -DE/DX = 0.0 ! ! D46 D(14,10,13,12) 169.0786 -DE/DX = 0.0 ! ! D47 D(14,10,13,17) 3.5102 -DE/DX = 0.0 ! ! D48 D(18,10,13,12) -34.4089 -DE/DX = 0.0 ! ! D49 D(18,10,13,17) 160.0227 -DE/DX = 0.0 ! ! D50 D(3,10,18,19) 55.7227 -DE/DX = 0.0 ! ! D51 D(3,10,18,20) 171.5673 -DE/DX = 0.0 ! ! D52 D(3,10,18,21) -69.1383 -DE/DX = 0.0 ! ! D53 D(13,10,18,19) 157.2126 -DE/DX = 0.0 ! ! D54 D(13,10,18,20) -86.9429 -DE/DX = 0.0 ! ! D55 D(13,10,18,21) 32.3516 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) -45.6924 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) 70.1521 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) -170.5534 -DE/DX = 0.0 ! ! D59 D(2,11,12,13) -64.8071 -DE/DX = 0.0 ! ! D60 D(2,11,12,16) 100.7624 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -169.07 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) -3.5004 -DE/DX = 0.0 ! ! D63 D(21,11,12,13) 34.4102 -DE/DX = 0.0 ! ! D64 D(21,11,12,16) -160.0203 -DE/DX = 0.0 ! ! D65 D(2,11,21,18) 69.0997 -DE/DX = 0.0 ! ! D66 D(2,11,21,22) -171.6134 -DE/DX = 0.0 ! ! D67 D(2,11,21,23) -55.7659 -DE/DX = 0.0 ! ! D68 D(12,11,21,18) -32.4005 -DE/DX = 0.0 ! ! D69 D(12,11,21,22) 86.8863 -DE/DX = 0.0 ! ! D70 D(12,11,21,23) -157.2661 -DE/DX = 0.0 ! ! D71 D(15,11,21,18) 170.4998 -DE/DX = 0.0 ! ! D72 D(15,11,21,22) -70.2133 -DE/DX = 0.0 ! ! D73 D(15,11,21,23) 45.6342 -DE/DX = 0.0 ! ! D74 D(11,12,13,10) 0.0112 -DE/DX = 0.0 ! ! D75 D(11,12,13,17) 165.6564 -DE/DX = 0.0 ! ! D76 D(16,12,13,10) -165.6353 -DE/DX = 0.0 ! ! D77 D(16,12,13,17) 0.0099 -DE/DX = 0.0 ! ! D78 D(10,18,21,11) 0.0333 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -118.1186 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 124.6654 -DE/DX = 0.0 ! ! D81 D(19,18,21,11) -124.5937 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 117.2544 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) 0.0384 -DE/DX = 0.0 ! ! D84 D(20,18,21,11) 118.1893 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 0.0374 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -117.1786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C10H10O3|SG2613|03-Nov-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |endo_QST2||0,1|C,1.33878736,1.1576950363,0.0639476705|C,0.2745578204, 0.6983847892,-0.8575024859|C,0.2694318202,-0.6717818429,-0.8554239591| C,1.3301810447,-1.1361240926,0.0675227337|O,1.849728782,0.0098111866,0 .6679647484|H,-0.0866689025,1.3386184572,-1.6282192682|H,-0.096007178, -1.3116634251,-1.6244670033|O,1.7426728774,2.2496385425,0.3184795208|O ,1.7259257982,-2.230229853,0.3254868908|C,-1.4055729752,-1.3385063397, 0.4584204237|C,-1.3945530312,1.3818253135,0.4551177661|C,-1.0212840784 ,0.7195994912,1.5958071583|C,-1.0270522236,-0.6765360269,1.5975470333| H,-1.2454658208,-2.3984013864,0.3911816164|H,-1.2255666417,2.440160854 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 03 16:07:12 2015.