Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7604. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \endo\endo_OST2_3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.45348 -0.10206 0.12682 C -0.40358 0.6649 1.01192 H -0.07064 0.95539 1.99936 C -0.40382 -0.87003 1.01153 H -0.07051 -1.16119 1.99864 C -1.59989 -1.03593 0.09256 C -1.59925 0.83158 0.09251 O -2.06054 -2.03584 -0.35752 O -2.05905 1.83181 -0.35772 C 1.32527 1.39599 -0.30991 C 1.05163 0.84249 -1.69259 C 1.05115 -0.63658 -1.6932 C 1.32463 -1.19141 -0.31103 H 1.2944 2.47462 -0.34836 H 0.92218 1.49346 -2.53311 H 0.9213 -1.28677 -2.53426 H 1.29319 -2.26999 -0.35038 C 2.60793 0.97356 0.45531 H 2.59855 1.40984 1.44765 H 3.47226 1.3593 -0.0681 C 2.6076 -0.77032 0.45441 H 2.59834 -1.20771 1.44626 H 3.47165 -1.15576 -0.06969 Add virtual bond connecting atoms C10 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.16D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.1683 0.00031 -0.09123 C -0.11841 0.76728 0.79386 H -0.04647 1.18936 1.78732 C -0.11865 -0.76766 0.79348 H -0.04632 -1.19035 1.78663 C -1.45794 -1.15055 0.19158 C -1.45743 1.15081 0.19166 O -1.88712 -2.23496 -0.04177 O -1.88596 2.23544 -0.04185 C 1.04009 1.29362 -0.09185 C 0.90193 0.66032 -1.46039 C 0.90153 -0.65922 -1.46094 C 1.03946 -1.29379 -0.09298 H 1.00923 2.37225 -0.13031 H 0.81502 1.26221 -2.34195 H 0.81426 -1.26031 -2.34302 H 1.00802 -2.37237 -0.13233 C 2.35917 0.77989 0.54482 H 2.44744 1.16275 1.55516 H 3.19574 1.15792 -0.02707 C 2.35888 -0.78128 0.54397 H 2.44734 -1.16531 1.55385 H 3.19512 -1.15898 -0.02864 Iteration 1 RMS(Cart)= 0.07777735 RMS(Int)= 0.05560804 Iteration 2 RMS(Cart)= 0.03787195 RMS(Int)= 0.02893980 Iteration 3 RMS(Cart)= 0.03805159 RMS(Int)= 0.00771415 Iteration 4 RMS(Cart)= 0.00931378 RMS(Int)= 0.00517342 Iteration 5 RMS(Cart)= 0.00002782 RMS(Int)= 0.00517340 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00517340 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.3918 2.5051 0.1096 0.1134 1.0342 2 2.3923 2.5058 0.1094 0.1135 1.0381 3 2.0443 2.0443 0.0000 0.0000 4 2.9006 2.8829 0.0000 -0.0177 5 2.8676 2.8671 0.0000 -0.0005 6 4.3384 3.6312 -0.7043 -0.7072 1.0041 7 2.0443 2.0443 0.0000 0.0000 8 2.8675 2.8661 0.0000 -0.0014 9 4.1574 3.5393 -0.6138 -0.6181 1.0071 10 2.2476 2.2476 0.0000 0.0000 11 2.2476 2.2476 0.0000 0.0000 12 2.8616 2.8653 0.0000 0.0037 13 2.0404 2.0404 0.0000 0.0000 14 2.9332 2.9347 0.0000 0.0016 15 2.7951 2.6525 -0.1507 -0.1425 0.9456 16 2.0239 2.0239 0.0000 0.0000 17 2.8616 2.8643 0.0000 0.0028 18 2.0239 2.0239 0.0000 0.0000 19 2.0404 2.0404 0.0000 0.0000 20 2.9332 2.9344 0.0000 0.0012 21 2.0486 2.0486 0.0000 0.0000 22 2.0439 2.0439 0.0000 0.0000 23 3.2955 3.1274 -0.1726 -0.1681 0.9737 24 2.0486 2.0486 0.0000 0.0000 25 2.0439 2.0439 0.0000 0.0000 26 1.6593 1.8323 0.1545 0.1730 1.1196 27 1.8429 1.9083 0.0645 0.0653 1.0132 28 2.4435 2.1663 -0.2711 -0.2771 1.0223 29 1.7806 1.8577 0.0699 0.0771 1.1030 30 1.6806 1.7610 0.0727 0.0805 1.1060 31 1.8949 1.9018 0.0111 0.0069 0.6184 32 1.7819 1.8574 0.0716 0.0755 1.0547 33 1.8430 1.9107 0.0645 0.0677 1.0500 34 1.6806 1.7639 0.0728 0.0832 1.1441 35 1.7174 1.8138 0.0998 0.0964 0.9659 36 2.4435 2.1649 -0.2711 -0.2786 1.0279 37 1.8412 1.8963 0.0395 0.0550 1.3929 38 1.8124 1.8818 0.0563 0.0694 1.2329 39 2.0203 1.9812 -0.0594 -0.0391 0.6580 40 1.9491 2.0411 0.0924 0.0920 0.9956 41 2.2477 2.2452 0.0000 -0.0024 42 2.0200 1.9826 -0.0592 -0.0374 0.6317 43 1.9494 2.0405 0.0922 0.0911 0.9881 44 2.2476 2.2445 0.0000 -0.0032 45 1.8476 1.8657 0.0172 0.0181 1.0559 46 1.8935 1.9028 0.0111 0.0093 0.8360 47 1.8253 1.8478 0.0190 0.0224 1.1830 48 1.9044 1.9370 0.0297 0.0326 1.0987 49 2.0944 1.9856 -0.1043 -0.1088 1.0428 50 1.8892 1.9204 0.0300 0.0312 1.0396 51 1.9455 1.9771 0.0286 0.0316 1.1051 52 2.1133 2.1119 0.0000 -0.0014 53 2.2237 2.1939 -0.0283 -0.0297 1.0528 54 1.9455 1.9762 0.0286 0.0307 1.0729 55 2.2237 2.1944 -0.0283 -0.0293 1.0353 56 2.1133 2.1123 0.0000 -0.0010 57 1.9319 1.9123 -0.0249 -0.0196 0.7881 58 1.7163 1.8142 0.0997 0.0980 0.9827 59 1.8895 1.8842 -0.0131 -0.0053 0.4004 60 1.9044 1.9367 0.0297 0.0322 1.0850 61 2.0944 1.9871 -0.1043 -0.1073 1.0283 62 1.8892 1.9206 0.0301 0.0314 1.0446 63 1.9120 1.9101 0.0000 -0.0019 64 1.9015 1.9010 0.0000 -0.0005 65 1.8460 1.8804 0.0309 0.0344 1.1158 66 1.8822 1.8829 0.0000 0.0008 67 1.9855 1.9597 -0.0266 -0.0258 0.9712 68 1.9354 1.9291 -0.0038 -0.0063 69 1.8460 1.8800 0.0309 0.0341 1.1030 70 1.9121 1.9111 0.0000 -0.0009 71 1.9015 1.9002 0.0000 -0.0013 72 1.9856 1.9593 -0.0266 -0.0263 0.9868 73 1.9353 1.9297 -0.0038 -0.0056 74 1.8822 1.8829 0.0000 0.0007 75 0.7852 0.4292 -0.3703 -0.3560 0.9614 76 -2.7042 -2.8849 -0.1898 -0.1807 0.9522 77 -0.7855 -0.4293 0.3703 0.3561 0.9617 78 2.7040 2.8844 0.1897 0.1804 0.9511 79 -0.0005 -0.0011 0.0000 -0.0007 80 2.5511 2.3094 -0.2429 -0.2417 0.9953 81 -1.8987 -2.0243 -0.1265 -0.1256 0.9926 82 -2.5520 -2.3102 0.2429 0.2418 0.9957 83 -0.0004 0.0004 0.0000 0.0008 84 1.8330 1.9499 0.1164 0.1169 1.0045 85 1.8980 2.0227 0.1264 0.1247 0.9859 86 -1.8336 -1.9500 -0.1164 -0.1164 1.0001 87 -0.0002 -0.0005 -0.0001 -0.0003 88 -1.6543 -1.8778 -0.2164 -0.2234 1.0324 89 1.0688 1.0671 0.0000 -0.0018 90 0.5013 0.2608 -0.2377 -0.2405 1.0117 91 -3.0587 -3.0775 -0.0213 -0.0188 0.8835 92 2.4310 2.2450 -0.1722 -0.1860 1.0800 93 -1.1290 -1.0933 0.0442 0.0357 0.8072 94 2.9918 3.0556 0.0687 0.0638 0.9274 95 -1.2494 -1.1325 0.1202 0.1169 0.9727 96 0.7637 0.9329 0.1714 0.1692 0.9870 97 1.0512 0.9996 -0.0516 -0.0516 0.9998 98 3.0931 3.0947 -0.0002 0.0015 99 -1.1769 -1.1231 0.0510 0.0538 1.0543 100 -0.7110 -0.8861 -0.1725 -0.1751 1.0153 101 1.3310 1.2090 -0.1211 -0.1220 1.0077 102 -2.9391 -3.0088 -0.0698 -0.0697 0.9983 103 -0.5006 -0.2614 0.2377 0.2392 1.0065 104 3.0594 3.0774 0.0213 0.0180 0.8455 105 1.6552 1.8822 0.2164 0.2270 1.0490 106 -1.0680 -1.0622 0.0000 0.0058 107 -2.2509 -2.1584 0.0825 0.0926 1.1220 108 1.3091 1.1804 -0.1339 -0.1286 0.9609 109 -1.1025 -1.0242 0.0775 0.0783 1.0096 110 -3.0947 -3.0951 0.0012 -0.0003 111 1.2262 1.1487 -0.0755 -0.0776 1.0279 112 -3.0021 -3.0575 -0.0633 -0.0554 0.8747 113 1.2888 1.1548 -0.1396 -0.1340 0.9595 114 -0.6734 -0.8846 -0.2163 -0.2112 0.9765 115 0.6194 0.8381 0.2185 0.2186 1.0005 116 -1.3729 -1.2328 0.1422 0.1401 0.9848 117 2.9481 3.0109 0.0656 0.0628 0.9580 118 -1.0844 -1.0464 0.0426 0.0381 0.8943 119 2.0964 2.1181 0.0240 0.0217 0.9053 120 -3.1190 -3.1193 0.0023 -0.0003 121 0.0618 0.0451 -0.0163 -0.0167 1.0242 122 0.9714 0.9868 0.0186 0.0154 0.8266 123 -2.1310 -2.1320 0.0000 -0.0010 124 -1.0040 -1.0266 -0.0235 -0.0226 0.9599 125 -3.0592 -3.0813 -0.0235 -0.0221 0.9400 126 1.1426 1.1088 -0.0368 -0.0338 0.9193 127 -3.0712 -3.0702 0.0000 0.0010 128 1.1568 1.1583 0.0000 0.0015 129 -0.9245 -0.9348 -0.0133 -0.0102 0.7718 130 1.0121 1.0270 0.0155 0.0150 0.9649 131 -1.0431 -1.0277 0.0155 0.0154 0.9951 132 -3.1245 -3.1207 0.0022 0.0037 133 -0.0001 -0.0011 0.0000 -0.0010 134 -3.0993 -3.1180 -0.0201 -0.0187 0.9286 135 3.0992 3.1164 0.0201 0.0172 0.8535 136 0.0000 -0.0005 0.0000 -0.0005 137 1.2490 1.1262 -0.1248 -0.1228 0.9837 138 3.1191 3.1195 -0.0023 0.0004 139 -0.9713 -0.9855 -0.0186 -0.0142 0.7632 140 -1.9320 -2.0389 -0.1062 -0.1069 1.0066 141 -0.0619 -0.0455 0.0163 0.0164 1.0022 142 2.1309 2.1326 0.0000 0.0017 143 -1.3149 -1.1928 0.1230 0.1220 0.9918 144 0.8319 0.9425 0.1097 0.1105 1.0078 145 2.8871 2.9973 0.1097 0.1101 1.0040 146 0.9248 0.9344 0.0133 0.0097 0.7251 147 3.0716 3.0698 0.0000 -0.0018 148 -1.1564 -1.1586 0.0000 -0.0022 149 3.1247 3.1211 -0.0022 -0.0036 150 -1.0117 -1.0267 -0.0155 -0.0150 0.9693 151 1.0435 1.0281 -0.0155 -0.0154 0.9962 152 -0.0002 0.0006 0.0000 0.0008 153 -2.0995 -2.1047 -0.0043 -0.0052 154 2.0586 2.0749 0.0165 0.0164 0.9922 155 2.0991 2.1051 0.0042 0.0060 156 -0.0003 -0.0002 0.0000 0.0001 157 -2.1254 -2.1037 0.0207 0.0216 1.0426 158 -2.0591 -2.0746 -0.0165 -0.0156 0.9415 159 2.1248 2.1033 -0.0208 -0.0215 1.0354 160 -0.0003 -0.0003 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3257 1.2657 1.3817 estimate D2E/DX2 ! ! R2 R(1,7) 1.326 1.2659 1.3817 estimate D2E/DX2 ! ! R3 R(2,3) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R4 R(2,4) 1.5256 1.5349 1.5349 estimate D2E/DX2 ! ! R5 R(2,7) 1.5172 1.5175 1.5175 estimate D2E/DX2 ! ! R6 R(2,10) 1.9216 2.2958 1.5504 estimate D2E/DX2 ! ! R7 R(4,5) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R8 R(4,6) 1.5167 1.5174 1.5174 estimate D2E/DX2 ! ! R9 R(4,13) 1.8729 2.2 1.5504 estimate D2E/DX2 ! ! R10 R(6,8) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R11 R(7,9) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R12 R(10,11) 1.5162 1.5143 1.5143 estimate D2E/DX2 ! ! R13 R(10,14) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R14 R(10,18) 1.553 1.5522 1.5522 estimate D2E/DX2 ! ! R15 R(11,12) 1.4036 1.4791 1.3195 estimate D2E/DX2 ! ! R16 R(11,15) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R17 R(12,13) 1.5157 1.5143 1.5143 estimate D2E/DX2 ! ! R18 R(12,16) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R19 R(13,17) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R20 R(13,21) 1.5528 1.5522 1.5522 estimate D2E/DX2 ! ! R21 R(18,19) 1.0841 1.0841 1.0841 estimate D2E/DX2 ! ! R22 R(18,20) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R23 R(18,21) 1.6549 1.7439 1.5612 estimate D2E/DX2 ! ! R24 R(21,22) 1.084 1.084 1.084 estimate D2E/DX2 ! ! R25 R(21,23) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! A1 A(6,1,7) 104.9822 95.0691 112.7771 estimate D2E/DX2 ! ! A2 A(3,2,4) 109.3351 105.5928 112.9798 estimate D2E/DX2 ! ! A3 A(3,2,7) 124.122 140.0 108.9359 estimate D2E/DX2 ! ! A4 A(3,2,10) 106.4375 102.021 110.0289 estimate D2E/DX2 ! ! A5 A(4,2,7) 100.8998 96.2901 104.6258 estimate D2E/DX2 ! ! A6 A(4,2,10) 108.9624 108.5676 109.8443 estimate D2E/DX2 ! ! A7 A(7,2,10) 106.419 102.0953 110.2944 estimate D2E/DX2 ! ! A8 A(2,4,5) 109.476 105.597 112.9856 estimate D2E/DX2 ! ! A9 A(2,4,6) 101.062 96.2926 104.6298 estimate D2E/DX2 ! ! A10 A(2,4,13) 103.9251 98.4014 109.8385 estimate D2E/DX2 ! ! A11 A(5,4,6) 124.0368 140.0 108.9398 estimate D2E/DX2 ! ! A12 A(5,4,13) 108.6472 105.4954 110.0211 estimate D2E/DX2 ! ! A13 A(6,4,13) 107.8195 103.841 110.295 estimate D2E/DX2 ! ! A14 A(1,6,4) 113.5171 115.7552 108.9521 estimate D2E/DX2 ! ! A15 A(1,6,8) 116.9442 111.6752 122.2594 estimate D2E/DX2 ! ! A16 A(4,6,8) 128.6432 128.7833 128.7833 estimate D2E/DX2 ! ! A17 A(1,7,2) 113.5951 115.7381 108.9533 estimate D2E/DX2 ! ! A18 A(1,7,9) 116.9143 111.6931 122.261 estimate D2E/DX2 ! ! A19 A(2,7,9) 128.5991 128.7805 128.7805 estimate D2E/DX2 ! ! A20 A(2,10,11) 106.8975 105.8576 107.8272 estimate D2E/DX2 ! ! A21 A(2,10,14) 109.0205 108.4875 109.7626 estimate D2E/DX2 ! ! A22 A(2,10,18) 105.8694 104.5831 106.7577 estimate D2E/DX2 ! ! A23 A(11,10,14) 110.9846 109.1143 112.5189 estimate D2E/DX2 ! ! A24 A(11,10,18) 113.7687 120.0 108.0487 estimate D2E/DX2 ! ! A25 A(14,10,18) 110.0331 108.2432 111.6866 estimate D2E/DX2 ! ! A26 A(10,11,12) 113.2795 111.4664 114.7477 estimate D2E/DX2 ! ! A27 A(10,11,15) 121.0038 121.0831 121.0831 estimate D2E/DX2 ! ! A28 A(12,11,15) 125.7022 127.4064 124.1691 estimate D2E/DX2 ! ! A29 A(11,12,13) 113.2279 111.4668 114.7496 estimate D2E/DX2 ! ! A30 A(11,12,16) 125.7297 127.4061 124.1678 estimate D2E/DX2 ! ! A31 A(13,12,16) 121.0271 121.0825 121.0825 estimate D2E/DX2 ! ! A32 A(4,13,12) 109.5645 110.6897 107.8342 estimate D2E/DX2 ! ! A33 A(4,13,17) 103.9482 98.3347 109.759 estimate D2E/DX2 ! ! A34 A(4,13,21) 107.9579 108.2589 106.7555 estimate D2E/DX2 ! ! A35 A(12,13,17) 110.963 109.1154 112.521 estimate D2E/DX2 ! ! A36 A(12,13,21) 113.8536 120.0 108.0452 estimate D2E/DX2 ! ! A37 A(17,13,21) 110.0415 108.2424 111.6869 estimate D2E/DX2 ! ! A38 A(10,18,19) 109.4401 109.5486 109.5486 estimate D2E/DX2 ! ! A39 A(10,18,20) 108.9197 108.9502 108.9502 estimate D2E/DX2 ! ! A40 A(10,18,21) 107.7414 105.7683 109.3049 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.8849 107.8409 107.8409 estimate D2E/DX2 ! ! A42 A(19,18,21) 112.2812 113.7607 110.714 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.5281 110.8881 110.4486 estimate D2E/DX2 ! ! A44 A(13,21,18) 107.7164 105.7654 109.3031 estimate D2E/DX2 ! ! A45 A(13,21,22) 109.4999 109.5528 109.5528 estimate D2E/DX2 ! ! A46 A(13,21,23) 108.8737 108.9461 108.9461 estimate D2E/DX2 ! ! A47 A(18,21,22) 112.2612 113.7669 110.7154 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.5614 110.8831 110.4477 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.8824 107.8421 107.8421 estimate D2E/DX2 ! ! D1 D(7,1,6,4) 24.5917 44.9896 2.5545 estimate D2E/DX2 ! ! D2 D(7,1,6,8) -165.2914 -154.9369 -176.6859 estimate D2E/DX2 ! ! D3 D(6,1,7,2) -24.599 -45.0042 -2.5682 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 165.2667 154.9278 176.6698 estimate D2E/DX2 ! ! D5 D(3,2,4,5) -0.0648 -0.0274 -0.0303 estimate D2E/DX2 ! ! D6 D(3,2,4,6) 132.3175 146.1673 118.336 estimate D2E/DX2 ! ! D7 D(3,2,4,13) -115.9837 -108.7878 -123.2871 estimate D2E/DX2 ! ! D8 D(7,2,4,5) -132.362 -146.218 -118.3864 estimate D2E/DX2 ! ! D9 D(7,2,4,6) 0.0203 -0.0233 -0.0201 estimate D2E/DX2 ! ! D10 D(7,2,4,13) 111.7192 105.0216 118.3568 estimate D2E/DX2 ! ! D11 D(10,2,4,5) 115.8894 108.7469 123.2368 estimate D2E/DX2 ! ! D12 D(10,2,4,6) -111.7283 -105.0583 -118.397 estimate D2E/DX2 ! ! D13 D(10,2,4,13) -0.0295 -0.0135 -0.0201 estimate D2E/DX2 ! ! D14 D(3,2,7,1) -107.5889 -94.7869 -119.5885 estimate D2E/DX2 ! ! D15 D(3,2,7,9) 61.1377 61.2381 61.2381 estimate D2E/DX2 ! ! D16 D(4,2,7,1) 14.9435 28.7225 1.4822 estimate D2E/DX2 ! ! D17 D(4,2,7,9) -176.3299 -175.2525 -177.6912 estimate D2E/DX2 ! ! D18 D(10,2,7,1) 128.6299 139.2861 119.5527 estimate D2E/DX2 ! ! D19 D(10,2,7,9) -62.6435 -64.6889 -59.6207 estimate D2E/DX2 ! ! D20 D(3,2,10,11) 175.0701 171.4173 179.2945 estimate D2E/DX2 ! ! D21 D(3,2,10,14) -64.8895 -71.5881 -57.8156 estimate D2E/DX2 ! ! D22 D(3,2,10,18) 53.4505 43.7564 63.3997 estimate D2E/DX2 ! ! D23 D(4,2,10,11) 57.2706 60.2283 54.3116 estimate D2E/DX2 ! ! D24 D(4,2,10,14) 177.311 177.223 177.2014 estimate D2E/DX2 ! ! D25 D(4,2,10,18) -64.349 -67.4325 -61.5832 estimate D2E/DX2 ! ! D26 D(7,2,10,11) -50.77 -40.7354 -60.5023 estimate D2E/DX2 ! ! D27 D(7,2,10,14) 69.2703 76.2592 62.3875 estimate D2E/DX2 ! ! D28 D(7,2,10,18) -172.3897 -168.3962 -176.3971 estimate D2E/DX2 ! ! D29 D(2,4,6,1) -14.977 -28.6831 -1.4478 estimate D2E/DX2 ! ! D30 D(2,4,6,8) 176.3203 175.2892 177.7281 estimate D2E/DX2 ! ! D31 D(5,4,6,1) 107.8436 94.8374 119.6339 estimate D2E/DX2 ! ! D32 D(5,4,6,8) -60.8592 -61.1902 -61.1902 estimate D2E/DX2 ! ! D33 D(13,4,6,1) -123.6646 -128.9689 -119.514 estimate D2E/DX2 ! ! D34 D(13,4,6,8) 67.6326 75.0035 59.6619 estimate D2E/DX2 ! ! D35 D(2,4,13,12) -58.6816 -63.1662 -54.2827 estimate D2E/DX2 ! ! D36 D(2,4,13,17) -177.3336 -177.3153 -177.1774 estimate D2E/DX2 ! ! D37 D(2,4,13,21) 65.814 70.2588 61.6104 estimate D2E/DX2 ! ! D38 D(5,4,13,12) -175.1822 -172.0096 -179.2636 estimate D2E/DX2 ! ! D39 D(5,4,13,17) 66.1658 73.8413 57.8417 estimate D2E/DX2 ! ! D40 D(5,4,13,21) -50.6866 -38.5846 -63.3705 estimate D2E/DX2 ! ! D41 D(6,4,13,12) 48.0172 35.4896 60.533 estimate D2E/DX2 ! ! D42 D(6,4,13,17) -70.6348 -78.6596 -62.3617 estimate D2E/DX2 ! ! D43 D(6,4,13,21) 172.5128 168.9146 176.4261 estimate D2E/DX2 ! ! D44 D(2,10,11,12) -59.9515 -62.1324 -57.2552 estimate D2E/DX2 ! ! D45 D(2,10,11,15) 121.3563 120.1138 122.8588 estimate D2E/DX2 ! ! D46 D(14,10,11,12) -178.7232 -178.7042 -178.4416 estimate D2E/DX2 ! ! D47 D(14,10,11,15) 2.5845 3.5419 1.6724 estimate D2E/DX2 ! ! D48 D(18,10,11,12) 56.5392 55.658 57.7901 estimate D2E/DX2 ! ! D49 D(18,10,11,15) -122.153 -122.0959 -122.0959 estimate D2E/DX2 ! ! D50 D(2,10,18,19) -58.8191 -57.5266 -60.2194 estimate D2E/DX2 ! ! D51 D(2,10,18,20) -176.5453 -175.2797 -177.9725 estimate D2E/DX2 ! ! D52 D(2,10,18,21) 63.5297 65.467 61.2524 estimate D2E/DX2 ! ! D53 D(11,10,18,19) -175.9084 -175.966 -175.966 estimate D2E/DX2 ! ! D54 D(11,10,18,20) 66.3653 66.2809 66.2809 estimate D2E/DX2 ! ! D55 D(11,10,18,21) -53.5596 -52.9724 -54.4942 estimate D2E/DX2 ! ! D56 D(14,10,18,19) 58.8456 57.9885 59.765 estimate D2E/DX2 ! ! D57 D(14,10,18,20) -58.8807 -59.7646 -57.9881 estimate D2E/DX2 ! ! D58 D(14,10,18,21) -178.8057 -179.0179 -178.7632 estimate D2E/DX2 ! ! D59 D(10,11,12,13) -0.0656 -0.0085 -0.0059 estimate D2E/DX2 ! ! D60 D(10,11,12,16) -178.647 -177.5766 -179.8821 estimate D2E/DX2 ! ! D61 D(15,11,12,13) 178.554 177.5698 179.8761 estimate D2E/DX2 ! ! D62 D(15,11,12,16) -0.0274 0.0016 -0.0001 estimate D2E/DX2 ! ! D63 D(11,12,13,4) 64.5256 71.5609 57.2577 estimate D2E/DX2 ! ! D64 D(11,12,13,17) 178.7369 178.7114 178.4458 estimate D2E/DX2 ! ! D65 D(11,12,13,21) -56.466 -55.6509 -57.7868 estimate D2E/DX2 ! ! D66 D(16,12,13,4) -116.8183 -110.6946 -122.8619 estimate D2E/DX2 ! ! D67 D(16,12,13,17) -2.6069 -3.5441 -1.6738 estimate D2E/DX2 ! ! D68 D(16,12,13,21) 122.1902 122.0936 122.0936 estimate D2E/DX2 ! ! D69 D(4,13,21,18) -68.3451 -75.3357 -61.2396 estimate D2E/DX2 ! ! D70 D(4,13,21,22) 53.9998 47.666 60.2355 estimate D2E/DX2 ! ! D71 D(4,13,21,23) 171.7305 165.4206 177.9901 estimate D2E/DX2 ! ! D72 D(12,13,21,18) 53.5392 52.9857 54.5124 estimate D2E/DX2 ! ! D73 D(12,13,21,22) 175.8841 175.9874 175.9874 estimate D2E/DX2 ! ! D74 D(12,13,21,23) -66.3852 -66.258 -66.258 estimate D2E/DX2 ! ! D75 D(17,13,21,18) 178.8276 179.0321 178.7817 estimate D2E/DX2 ! ! D76 D(17,13,21,22) -58.8275 -57.9662 -59.7432 estimate D2E/DX2 ! ! D77 D(17,13,21,23) 58.9033 59.7884 58.0114 estimate D2E/DX2 ! ! D78 D(10,18,21,13) 0.0346 -0.0095 -0.0133 estimate D2E/DX2 ! ! D79 D(10,18,21,22) -120.5902 -120.2948 -120.7824 estimate D2E/DX2 ! ! D80 D(10,18,21,23) 118.8849 117.9471 119.8375 estimate D2E/DX2 ! ! D81 D(19,18,21,13) 120.6138 120.2689 120.7509 estimate D2E/DX2 ! ! D82 D(19,18,21,22) -0.0109 -0.0164 -0.0182 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -120.5359 -121.7745 -119.3983 estimate D2E/DX2 ! ! D84 D(20,18,21,13) -118.8676 -117.9753 -119.8708 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 120.5077 121.7395 119.3601 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -0.0172 -0.0187 -0.02 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.303389 -0.082182 -0.024206 2 6 0 -0.240812 0.710113 0.863987 3 1 0 -0.046740 1.062992 1.868026 4 6 0 -0.215571 -0.815179 0.850969 5 1 0 -0.008651 -1.181003 1.847769 6 6 0 -1.486235 -1.120693 0.081325 7 6 0 -1.522484 0.982378 0.099020 8 8 0 -1.910298 -2.177276 -0.262752 9 8 0 -1.983388 2.028915 -0.227965 10 6 0 1.195134 1.367732 -0.230548 11 6 0 1.000888 0.777598 -1.613660 12 6 0 1.023193 -0.625819 -1.626137 13 6 0 1.238051 -1.232492 -0.253830 14 1 0 1.149462 2.446112 -0.260350 15 1 0 0.884476 1.408469 -2.471240 16 1 0 0.926277 -1.245155 -2.494484 17 1 0 1.226935 -2.311107 -0.302254 18 6 0 2.504875 0.909804 0.467070 19 1 0 2.537805 1.312736 1.472917 20 1 0 3.350126 1.307677 -0.077974 21 6 0 2.531930 -0.744837 0.452762 22 1 0 2.578490 -1.163453 1.451637 23 1 0 3.389242 -1.105978 -0.098983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.381353 0.000000 3 H 3.159815 1.081796 0.000000 4 C 2.379537 1.525556 2.142530 0.000000 5 H 3.158721 2.144306 2.244410 1.081783 0.000000 6 C 1.325662 2.348508 3.167479 1.516666 2.303740 7 C 1.326004 1.517230 2.305146 2.346201 3.167023 8 O 2.144957 3.520474 4.302603 2.442904 3.010501 9 O 2.144913 2.442983 3.012771 3.518259 4.302538 10 C 3.792689 1.921564 2.457465 2.815114 3.502078 11 C 3.766142 2.772202 3.647069 3.176650 4.103264 12 C 3.732006 3.095664 4.025669 2.776049 3.666191 13 C 3.730648 2.685194 3.379676 1.872898 2.444102 14 H 4.286049 2.492125 2.806048 3.705990 4.352167 15 H 4.286315 3.588553 4.451488 4.146298 5.114380 16 H 4.229128 4.057647 5.030487 3.561005 4.442226 17 H 4.184328 3.555583 4.209146 2.376668 2.725143 18 C 4.934044 2.781406 2.914942 3.244037 3.549031 19 H 5.255886 2.907690 2.626473 3.534957 3.583809 20 H 5.822098 3.760213 3.922433 4.252487 4.602543 21 C 4.903766 3.158177 3.452645 2.777099 2.931013 22 H 5.213444 3.435702 3.467315 2.879040 2.617351 23 H 5.784444 4.171665 4.514369 3.739205 3.916778 6 7 8 9 10 6 C 0.000000 7 C 2.103458 0.000000 8 O 1.189364 3.203856 0.000000 9 O 3.203568 1.189366 4.206970 0.000000 10 C 3.671412 2.764519 4.712943 3.246563 0.000000 11 C 3.558407 3.056569 4.362480 3.520205 1.516241 12 C 3.075314 3.470294 3.587647 4.247591 2.439565 13 C 2.747101 3.556783 3.287065 4.584224 2.600682 14 H 4.448116 3.067729 5.544173 3.160672 1.079758 15 H 4.304941 3.547006 5.054280 3.693492 2.262492 16 H 3.531359 4.205306 3.727685 4.931815 3.467690 17 H 2.987559 4.308987 3.140335 5.398841 3.679675 18 C 4.494516 4.044794 5.436585 4.677605 1.552994 19 H 4.904182 4.299149 5.914250 4.883349 2.169697 20 H 5.414124 4.886663 6.312773 5.384148 2.161220 21 C 4.052762 4.421163 4.721994 5.342770 2.591696 22 H 4.289705 4.822049 4.910823 5.815755 3.339209 23 H 4.878832 5.340926 5.409217 6.221683 3.309178 11 12 13 14 15 11 C 0.000000 12 C 1.403649 0.000000 13 C 2.438410 1.515732 0.000000 14 H 2.153477 3.364235 3.679676 0.000000 15 H 1.070978 2.207208 3.466496 2.456615 0.000000 16 H 2.207476 1.070980 2.262277 4.320489 2.654055 17 H 3.363180 2.152759 1.079759 4.758034 4.319377 18 C 2.570777 2.989152 2.591133 2.174058 3.392348 19 H 3.489333 3.956789 3.339042 2.493241 4.277737 20 H 2.856262 3.398504 3.308209 2.484394 3.437631 21 C 2.988645 2.571434 1.552804 3.549916 3.987558 22 H 3.956331 3.490084 2.170290 4.242874 4.987327 23 H 3.397991 2.856735 2.160464 4.202380 4.268946 16 17 18 19 20 16 H 0.000000 17 H 2.456120 0.000000 18 C 3.988311 3.549543 0.000000 19 H 4.987996 4.242859 1.084051 0.000000 20 H 4.269838 4.201647 1.081584 1.750758 0.000000 21 C 3.393332 2.173996 1.654924 2.296597 2.272431 22 H 4.278827 2.493981 2.296342 2.476615 3.006928 23 H 3.438604 2.483793 2.272860 3.007655 2.414063 21 22 23 21 C 0.000000 22 H 1.084047 0.000000 23 H 1.081586 1.750727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.331985 0.071953 -0.030423 2 6 0 0.236353 0.720981 -0.956672 3 1 0 0.035735 1.054068 -1.966170 4 6 0 0.311390 -0.802545 -0.933002 5 1 0 0.145156 -1.187385 -1.930257 6 6 0 1.586796 -1.018821 -0.141270 7 6 0 1.484776 1.081912 -0.173629 8 8 0 2.073886 -2.042986 0.217082 9 8 0 1.870423 2.158572 0.152975 10 6 0 -1.257292 1.289233 0.110344 11 6 0 -1.047009 0.721771 1.500580 12 6 0 -0.977060 -0.679958 1.522872 13 6 0 -1.129281 -1.307967 0.151786 14 1 0 -1.283211 2.368441 0.133047 15 1 0 -0.986275 1.364244 2.355292 16 1 0 -0.853633 -1.286165 2.397101 17 1 0 -1.047955 -2.383180 0.208193 18 6 0 -2.522584 0.741612 -0.604456 19 1 0 -2.565699 1.135259 -1.613590 20 1 0 -3.400903 1.086243 -0.075674 21 6 0 -2.440862 -0.911090 -0.578588 22 1 0 -2.443594 -1.338043 -1.575013 23 1 0 -3.281347 -1.324560 -0.037797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3119448 0.8068837 0.6401169 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 814.1535506713 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= 4.07D-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) = -605.598498412 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0031 ********************************************************************** 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 -- -20.54639 -20.46051 -20.45862 -11.34630 -11.34442 Alpha occ. eigenvalues -- -11.23658 -11.23593 -11.23561 -11.23301 -11.21118 Alpha occ. eigenvalues -- -11.20982 -11.20400 -11.20368 -1.56384 -1.43680 Alpha occ. eigenvalues -- -1.38815 -1.16122 -1.09233 -1.02667 -1.02191 Alpha occ. eigenvalues -- -0.93168 -0.86811 -0.84853 -0.84695 -0.80359 Alpha occ. eigenvalues -- -0.72108 -0.70992 -0.70340 -0.67758 -0.66344 Alpha occ. eigenvalues -- -0.64581 -0.61901 -0.60829 -0.59400 -0.57592 Alpha occ. eigenvalues -- -0.56677 -0.55844 -0.55521 -0.53503 -0.50766 Alpha occ. eigenvalues -- -0.48855 -0.47147 -0.45310 -0.44440 -0.43773 Alpha occ. eigenvalues -- -0.38924 -0.36161 Alpha virt. eigenvalues -- 0.11610 0.12094 0.15809 0.21930 0.25123 Alpha virt. eigenvalues -- 0.27232 0.28211 0.30031 0.30627 0.31574 Alpha virt. eigenvalues -- 0.32165 0.33090 0.34282 0.35576 0.37798 Alpha virt. eigenvalues -- 0.38043 0.38684 0.39594 0.40065 0.41602 Alpha virt. eigenvalues -- 0.48111 0.50292 0.50454 0.57042 0.58043 Alpha virt. eigenvalues -- 0.59602 0.65272 0.69845 0.83444 0.85300 Alpha virt. eigenvalues -- 0.90445 0.92796 0.93216 0.94846 0.96813 Alpha virt. eigenvalues -- 0.97821 0.98335 1.00972 1.01230 1.02007 Alpha virt. eigenvalues -- 1.04478 1.06433 1.07246 1.10204 1.11889 Alpha virt. eigenvalues -- 1.14083 1.15131 1.16554 1.20333 1.20485 Alpha virt. eigenvalues -- 1.22888 1.26867 1.27225 1.29270 1.30433 Alpha virt. eigenvalues -- 1.31630 1.32782 1.34383 1.36283 1.37798 Alpha virt. eigenvalues -- 1.38338 1.40485 1.43751 1.44654 1.52305 Alpha virt. eigenvalues -- 1.54928 1.61346 1.65244 1.76003 1.77551 Alpha virt. eigenvalues -- 1.83620 1.88458 1.89981 1.90630 1.93706 Alpha virt. eigenvalues -- 1.98647 2.01298 2.03733 2.04886 2.07895 Alpha virt. eigenvalues -- 2.11086 2.20729 2.41718 2.44815 2.51198 Alpha virt. eigenvalues -- 2.64739 3.34676 3.59155 3.65487 3.93059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.659447 -0.095776 0.000479 -0.095750 0.000471 0.176439 2 C -0.095776 5.937769 0.397040 0.064517 -0.046732 -0.072872 3 H 0.000479 0.397040 0.405784 -0.048532 -0.001726 0.003388 4 C -0.095750 0.064517 -0.048532 5.983770 0.399695 0.121714 5 H 0.000471 -0.046732 -0.001726 0.399695 0.398003 -0.020647 6 C 0.176439 -0.072872 0.003388 0.121714 -0.020647 4.490204 7 C 0.174265 0.126090 -0.020467 -0.076593 0.003396 -0.131153 8 O -0.068667 0.002834 -0.000015 -0.081286 -0.001180 0.579794 9 O -0.068672 -0.080787 -0.001171 0.002790 -0.000015 -0.003395 10 C 0.000668 0.257594 -0.012946 -0.023886 0.001700 0.003991 11 C -0.000348 -0.044778 0.000814 -0.005524 -0.000037 0.002478 12 C -0.000305 -0.008469 0.000019 -0.043608 0.000807 -0.002512 13 C 0.000745 -0.040547 0.002383 0.244596 -0.011684 -0.032058 14 H 0.000012 -0.017861 -0.000266 0.000829 -0.000017 -0.000038 15 H 0.000000 0.001104 -0.000002 -0.000069 0.000000 0.000028 16 H 0.000000 -0.000080 0.000001 0.001111 -0.000002 -0.000169 17 H 0.000017 0.001665 -0.000035 -0.027469 -0.000556 0.000726 18 C -0.000007 -0.047717 0.000378 -0.001447 -0.000122 -0.000110 19 H 0.000000 -0.001462 0.001153 0.000516 -0.000086 -0.000001 20 H 0.000000 0.002150 -0.000022 -0.000037 0.000003 0.000002 21 C -0.000008 -0.003307 -0.000061 -0.047390 0.000337 0.000952 22 H 0.000000 0.000629 -0.000107 -0.001258 0.001169 0.000023 23 H 0.000000 -0.000018 0.000004 0.002131 -0.000014 -0.000021 7 8 9 10 11 12 1 O 0.174265 -0.068667 -0.068672 0.000668 -0.000348 -0.000305 2 C 0.126090 0.002834 -0.080787 0.257594 -0.044778 -0.008469 3 H -0.020467 -0.000015 -0.001171 -0.012946 0.000814 0.000019 4 C -0.076593 -0.081286 0.002790 -0.023886 -0.005524 -0.043608 5 H 0.003396 -0.001180 -0.000015 0.001700 -0.000037 0.000807 6 C -0.131153 0.579794 -0.003395 0.003991 0.002478 -0.002512 7 C 4.497755 -0.003470 0.578682 -0.030367 -0.003758 0.002776 8 O -0.003470 8.138892 -0.000006 -0.000007 0.000019 -0.000523 9 O 0.578682 -0.000006 8.141271 0.000549 -0.000544 0.000008 10 C -0.030367 -0.000007 0.000549 5.430789 0.304315 -0.101030 11 C -0.003758 0.000019 -0.000544 0.304315 5.319422 0.493980 12 C 0.002776 -0.000523 0.000008 -0.101030 0.493980 5.315292 13 C 0.005724 0.000306 -0.000009 -0.060235 -0.102811 0.310680 14 H 0.000638 0.000000 0.000922 0.394850 -0.041088 0.003365 15 H -0.000201 0.000000 -0.000050 -0.028048 0.396077 -0.026842 16 H 0.000030 -0.000044 0.000000 0.001910 -0.027179 0.397098 17 H -0.000084 0.001141 0.000000 0.000125 0.003444 -0.040293 18 C 0.000898 0.000000 0.000011 0.249881 -0.087716 0.003730 19 H 0.000022 0.000000 0.000000 -0.044267 0.003795 -0.000135 20 H -0.000021 0.000000 0.000000 -0.045630 -0.000436 0.000905 21 C -0.000110 0.000007 0.000000 -0.057755 0.003908 -0.087081 22 H -0.000001 0.000000 0.000000 0.002257 -0.000141 0.003725 23 H 0.000002 0.000000 0.000000 0.002248 0.000838 -0.000159 13 14 15 16 17 18 1 O 0.000745 0.000012 0.000000 0.000000 0.000017 -0.000007 2 C -0.040547 -0.017861 0.001104 -0.000080 0.001665 -0.047717 3 H 0.002383 -0.000266 -0.000002 0.000001 -0.000035 0.000378 4 C 0.244596 0.000829 -0.000069 0.001111 -0.027469 -0.001447 5 H -0.011684 -0.000017 0.000000 -0.000002 -0.000556 -0.000122 6 C -0.032058 -0.000038 0.000028 -0.000169 0.000726 -0.000110 7 C 0.005724 0.000638 -0.000201 0.000030 -0.000084 0.000898 8 O 0.000306 0.000000 0.000000 -0.000044 0.001141 0.000000 9 O -0.000009 0.000922 -0.000050 0.000000 0.000000 0.000011 10 C -0.060235 0.394850 -0.028048 0.001910 0.000125 0.249881 11 C -0.102811 -0.041088 0.396077 -0.027179 0.003444 -0.087716 12 C 0.310680 0.003365 -0.026842 0.397098 -0.040293 0.003730 13 C 5.451274 0.000056 0.001930 -0.027994 0.393944 -0.058831 14 H 0.000056 0.450166 -0.001840 -0.000028 0.000001 -0.038467 15 H 0.001930 -0.001840 0.397882 -0.000357 -0.000027 0.001173 16 H -0.027994 -0.000028 -0.000357 0.397252 -0.002045 -0.000016 17 H 0.393944 0.000001 -0.000027 -0.002045 0.456244 0.002636 18 C -0.058831 -0.038467 0.001173 -0.000016 0.002636 5.402077 19 H 0.002287 -0.001353 -0.000015 0.000001 -0.000038 0.382449 20 H 0.002287 -0.000751 0.000044 -0.000002 -0.000032 0.384846 21 C 0.252163 0.002568 -0.000016 0.001184 -0.037867 0.264041 22 H -0.044185 -0.000034 0.000001 -0.000015 -0.001136 -0.030341 23 H -0.045115 -0.000034 -0.000002 0.000030 -0.001162 -0.031750 19 20 21 22 23 1 O 0.000000 0.000000 -0.000008 0.000000 0.000000 2 C -0.001462 0.002150 -0.003307 0.000629 -0.000018 3 H 0.001153 -0.000022 -0.000061 -0.000107 0.000004 4 C 0.000516 -0.000037 -0.047390 -0.001258 0.002131 5 H -0.000086 0.000003 0.000337 0.001169 -0.000014 6 C -0.000001 0.000002 0.000952 0.000023 -0.000021 7 C 0.000022 -0.000021 -0.000110 -0.000001 0.000002 8 O 0.000000 0.000000 0.000007 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.044267 -0.045630 -0.057755 0.002257 0.002248 11 C 0.003795 -0.000436 0.003908 -0.000141 0.000838 12 C -0.000135 0.000905 -0.087081 0.003725 -0.000159 13 C 0.002287 0.002287 0.252163 -0.044185 -0.045115 14 H -0.001353 -0.000751 0.002568 -0.000034 -0.000034 15 H -0.000015 0.000044 -0.000016 0.000001 -0.000002 16 H 0.000001 -0.000002 0.001184 -0.000015 0.000030 17 H -0.000038 -0.000032 -0.037867 -0.001136 -0.001162 18 C 0.382449 0.384846 0.264041 -0.030341 -0.031750 19 H 0.493096 -0.025118 -0.030239 -0.001335 0.001263 20 H -0.025118 0.480353 -0.031859 0.001287 -0.002345 21 C -0.030239 -0.031859 5.395748 0.382373 0.386021 22 H -0.001335 0.001287 0.382373 0.493213 -0.024796 23 H 0.001263 -0.002345 0.386021 -0.024796 0.476275 Mulliken charges: 1 1 O -0.683008 2 C -0.330986 3 H 0.273908 4 C -0.368822 5 H 0.277238 6 C 0.883236 7 C 0.875947 8 O -0.567794 9 O -0.569583 10 C -0.246705 11 C -0.214728 12 C -0.221428 13 C -0.244907 14 H 0.248371 15 H 0.259228 16 H 0.259312 17 H 0.250803 18 C -0.395596 19 H 0.219467 20 H 0.234376 21 C -0.393610 22 H 0.218673 23 H 0.236606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.683008 2 C -0.057077 4 C -0.091584 6 C 0.883236 7 C 0.875947 8 O -0.567794 9 O -0.569583 10 C 0.001667 11 C 0.044501 12 C 0.037885 13 C 0.005896 18 C 0.058247 21 C 0.061669 Electronic spatial extent (au): = 1944.2311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4970 Y= -0.2516 Z= -2.0065 Tot= 6.8045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7355 YY= -85.6501 ZZ= -68.7070 XY= -0.2690 XZ= -3.2330 YZ= 0.4363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0379 YY= -4.9526 ZZ= 11.9905 XY= -0.2690 XZ= -3.2330 YZ= 0.4363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2484 YYY= -2.0633 ZZZ= -0.0942 XYY= -30.3538 XXY= 2.5458 XXZ= -9.2633 XZZ= 7.5867 YZZ= 0.1127 YYZ= -1.9399 XYZ= 0.2565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.8992 YYYY= -804.4962 ZZZZ= -348.3836 XXXY= 5.1117 XXXZ= -7.1283 YYYX= -4.0016 YYYZ= 1.4292 ZZZX= 3.5236 ZZZY= 0.5836 XXYY= -402.4196 XXZZ= -293.8525 YYZZ= -170.1227 XXYZ= 2.0003 YYXZ= -14.0216 ZZXY= -0.9551 N-N= 8.141535506713D+02 E-N=-3.044849622322D+03 KE= 6.037525165688D+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 8 0.009747057 -0.000063075 -0.012026441 2 6 0.062908526 -0.004680706 -0.054478999 3 1 -0.015598309 0.017996691 -0.009682351 4 6 0.072636236 0.030109441 -0.062727576 5 1 -0.012265691 -0.018172275 -0.011150386 6 6 -0.010597658 -0.105542121 0.037592926 7 6 -0.014951800 0.106171295 0.041546045 8 8 0.015426854 -0.023603662 -0.009911753 9 8 0.014126677 0.024111263 -0.010205639 10 6 -0.042414173 -0.013104876 0.021865404 11 6 0.007922353 -0.081579841 0.021904501 12 6 0.002889377 0.081879769 0.023933478 13 6 -0.043998064 -0.012576983 0.023087529 14 1 -0.008678847 -0.000805478 0.006129041 15 1 -0.003135757 -0.002272238 0.000134087 16 1 -0.003125226 0.002091538 0.000461334 17 1 -0.001832104 -0.000508050 0.001111170 18 6 -0.012865444 -0.037439140 -0.002917657 19 1 -0.000102307 -0.004704927 -0.000066658 20 1 0.000176190 -0.002684601 -0.001662371 21 6 -0.015635491 0.037867409 -0.001232387 22 1 -0.000093717 0.004756882 0.000110738 23 1 -0.000538683 0.002753684 -0.001814035 ------------------------------------------------------------------- Cartesian Forces: Max 0.106171295 RMS 0.031683189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080870253 RMS 0.016680531 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 --- 0.00365 0.00603 0.00953 0.00982 0.01057 Eigenvalues --- 0.01294 0.01573 0.02046 0.02930 0.03068 Eigenvalues --- 0.03240 0.03497 0.04343 0.04501 0.04578 Eigenvalues --- 0.04774 0.04960 0.05083 0.05139 0.05547 Eigenvalues --- 0.06206 0.06846 0.07066 0.07431 0.07459 Eigenvalues --- 0.07635 0.08245 0.09046 0.09225 0.09700 Eigenvalues --- 0.10341 0.12533 0.12932 0.15160 0.15993 Eigenvalues --- 0.15995 0.19001 0.19368 0.21525 0.24407 Eigenvalues --- 0.24556 0.25302 0.25718 0.27145 0.28072 Eigenvalues --- 0.28787 0.29912 0.30603 0.35509 0.35510 Eigenvalues --- 0.35778 0.35780 0.35803 0.35804 0.36024 Eigenvalues --- 0.36024 0.37107 0.37107 0.40507 0.54212 Eigenvalues --- 0.56934 1.10353 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D86 D83 D85 D82 D84 1 0.20547 0.20369 0.20325 0.20147 0.19024 D80 D81 D79 D78 D54 1 0.19015 0.18845 0.18794 0.17492 -0.14015 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07173 -0.07173 -0.13854 0.08245 2 R2 0.07140 -0.07140 -0.00120 0.00603 3 R3 0.00000 0.00000 0.00299 0.00953 4 R4 -0.00045 0.00045 0.00685 0.00982 5 R5 -0.00010 0.00010 0.00012 0.01057 6 R6 -0.45956 0.45956 -0.00058 0.01294 7 R7 0.00000 0.00000 0.00030 0.01573 8 R8 0.00003 -0.00003 0.00011 0.02046 9 R9 -0.40008 0.40008 -0.00358 0.02930 10 R10 0.00000 0.00000 0.00612 0.03068 11 R11 0.00000 0.00000 -0.00361 0.03240 12 R12 -0.00002 0.00002 -0.00138 0.03497 13 R13 0.00000 0.00000 -0.00075 0.04343 14 R14 0.00011 -0.00011 -0.00526 0.04501 15 R15 -0.09825 0.09825 0.00233 0.04578 16 R16 0.00000 0.00000 -0.00030 0.04774 17 R17 0.00006 -0.00006 0.00174 0.04960 18 R18 0.00000 0.00000 0.00778 0.05083 19 R19 0.00000 0.00000 -0.00522 0.05139 20 R20 0.00002 -0.00002 0.00039 0.05547 21 R21 0.00000 0.00000 -0.01272 0.06206 22 R22 0.00000 0.00000 -0.00663 0.06846 23 R23 -0.11237 0.11237 -0.00447 0.07066 24 R24 0.00000 0.00000 -0.00049 0.07431 25 R25 0.00000 0.00000 -0.00147 0.07459 26 A1 0.10094 -0.10094 -0.00041 0.07635 27 A2 0.04229 -0.04229 0.00042 0.00365 28 A3 -0.17684 0.17684 -0.00103 0.09046 29 A4 0.04590 -0.04590 0.00007 0.09225 30 A5 0.04767 -0.04767 -0.02613 0.09700 31 A6 0.00716 -0.00716 -0.00184 0.10341 32 A7 0.04688 -0.04688 -0.01197 0.12533 33 A8 0.04222 -0.04222 -0.00236 0.12932 34 A9 0.04756 -0.04756 -0.00398 0.15160 35 A10 0.06469 -0.06469 0.00092 0.15993 36 A11 -0.17649 0.17649 0.00035 0.15995 37 A12 0.02595 -0.02595 0.00005 0.19001 38 A13 0.03676 -0.03676 -0.00972 0.19368 39 A14 -0.03836 0.03836 0.03762 0.21525 40 A15 0.06017 -0.06017 -0.00901 0.24407 41 A16 -0.00017 0.00017 0.00053 0.24556 42 A17 -0.03837 0.03837 0.02903 0.25302 43 A18 0.06013 -0.06013 -0.00058 0.25718 44 A19 -0.00013 0.00013 -0.00235 0.27145 45 A20 0.01124 -0.01124 0.00011 0.28072 46 A21 0.00725 -0.00725 0.00004 0.28787 47 A22 0.01224 -0.01224 -0.01484 0.29912 48 A23 0.01937 -0.01937 -0.00590 0.30603 49 A24 -0.06793 0.06793 -0.00091 0.35509 50 A25 0.01966 -0.01966 -0.00087 0.35510 51 A26 0.01876 -0.01876 -0.00296 0.35778 52 A27 -0.00003 0.00003 -0.00324 0.35780 53 A28 -0.01845 0.01845 -0.00021 0.35803 54 A29 0.01885 -0.01885 -0.00001 0.35804 55 A30 -0.01850 0.01850 0.00024 0.36024 56 A31 -0.00007 0.00007 -0.00030 0.36024 57 A32 -0.01606 0.01606 -0.00065 0.37107 58 A33 0.06470 -0.06470 -0.00055 0.37107 59 A34 -0.00860 0.00860 -0.02815 0.40507 60 A35 0.01936 -0.01936 0.03635 0.54212 61 A36 -0.06802 0.06802 0.00098 0.56934 62 A37 0.01964 -0.01964 0.00927 1.10353 63 A38 0.00000 0.00000 0.00917 1.10354 64 A39 -0.00005 0.00005 0.000001000.00000 65 A40 0.02027 -0.02027 0.000001000.00000 66 A41 0.00000 0.00000 0.000001000.00000 67 A42 -0.01741 0.01741 0.000001000.00000 68 A43 -0.00253 0.00253 0.000001000.00000 69 A44 0.02018 -0.02018 0.000001000.00000 70 A45 -0.00003 0.00003 0.000001000.00000 71 A46 0.00004 -0.00004 0.000001000.00000 72 A47 -0.01733 0.01733 0.000001000.00000 73 A48 -0.00255 0.00255 0.000001000.00000 74 A49 -0.00001 0.00001 0.000001000.00000 75 D1 -0.24102 0.24102 0.000001000.00000 76 D2 -0.12326 0.12326 0.000001000.00000 77 D3 0.24120 -0.24120 0.000001000.00000 78 D4 0.12315 -0.12315 0.000001000.00000 79 D5 -0.00028 0.00028 0.000001000.00000 80 D6 -0.15821 0.15821 0.000001000.00000 81 D7 -0.08228 0.08228 0.000001000.00000 82 D8 0.15785 -0.15785 0.000001000.00000 83 D9 -0.00008 0.00008 0.000001000.00000 84 D10 0.07585 -0.07585 0.000001000.00000 85 D11 0.08196 -0.08196 0.000001000.00000 86 D12 -0.07597 0.07597 0.000001000.00000 87 D13 -0.00004 0.00004 0.000001000.00000 88 D14 -0.14133 0.14133 0.000001000.00000 89 D15 0.00007 -0.00007 0.000001000.00000 90 D16 -0.15577 0.15577 0.000001000.00000 91 D17 -0.01436 0.01436 0.000001000.00000 92 D18 -0.11264 0.11264 0.000001000.00000 93 D19 0.02877 -0.02877 0.000001000.00000 94 D20 0.04474 -0.04474 0.000001000.00000 95 D21 0.07827 -0.07827 0.000001000.00000 96 D22 0.11170 -0.11170 0.000001000.00000 97 D23 -0.03364 0.03364 0.000001000.00000 98 D24 -0.00011 0.00011 0.000001000.00000 99 D25 0.03332 -0.03332 0.000001000.00000 100 D26 -0.11237 0.11237 0.000001000.00000 101 D27 -0.07884 0.07884 0.000001000.00000 102 D28 -0.04541 0.04541 0.000001000.00000 103 D29 0.15593 -0.15593 0.000001000.00000 104 D30 0.01476 -0.01476 0.000001000.00000 105 D31 0.14045 -0.14045 0.000001000.00000 106 D32 -0.00071 0.00071 0.000001000.00000 107 D33 0.05412 -0.05412 0.000001000.00000 108 D34 -0.08705 0.08705 0.000001000.00000 109 D35 0.05065 -0.05065 0.000001000.00000 110 D36 0.00081 -0.00081 0.000001000.00000 111 D37 -0.04942 0.04942 0.000001000.00000 112 D38 -0.04166 0.04166 0.000001000.00000 113 D39 -0.09150 0.09150 0.000001000.00000 114 D40 -0.14173 0.14173 0.000001000.00000 115 D41 0.14297 -0.14297 0.000001000.00000 116 D42 0.09313 -0.09313 0.000001000.00000 117 D43 0.04290 -0.04290 0.000001000.00000 118 D44 0.02776 -0.02776 0.000001000.00000 119 D45 0.01568 -0.01568 0.000001000.00000 120 D46 0.00143 -0.00143 0.000001000.00000 121 D47 -0.01066 0.01066 0.000001000.00000 122 D48 0.01205 -0.01205 0.000001000.00000 123 D49 -0.00003 0.00003 0.000001000.00000 124 D50 -0.01541 0.01541 0.000001000.00000 125 D51 -0.01538 0.01538 0.000001000.00000 126 D52 -0.02406 0.02406 0.000001000.00000 127 D53 0.00003 -0.00003 0.000001000.00000 128 D54 0.00006 -0.00006 0.000001000.00000 129 D55 -0.00863 0.00863 0.000001000.00000 130 D56 0.01008 -0.01008 0.000001000.00000 131 D57 0.01011 -0.01011 0.000001000.00000 132 D58 0.00143 -0.00143 0.000001000.00000 133 D59 0.00003 -0.00003 0.000001000.00000 134 D60 -0.01305 0.01305 0.000001000.00000 135 D61 0.01310 -0.01310 0.000001000.00000 136 D62 0.00002 -0.00002 0.000001000.00000 137 D63 -0.08120 0.08120 0.000001000.00000 138 D64 -0.00139 0.00139 0.000001000.00000 139 D65 -0.01215 0.01215 0.000001000.00000 140 D66 -0.06912 0.06912 0.000001000.00000 141 D67 0.01069 -0.01069 0.000001000.00000 142 D68 -0.00007 0.00007 0.000001000.00000 143 D69 0.08006 -0.08006 0.000001000.00000 144 D70 0.07143 -0.07143 0.000001000.00000 145 D71 0.07142 -0.07142 0.000001000.00000 146 D72 0.00869 -0.00869 0.000001000.00000 147 D73 0.00006 -0.00006 0.000001000.00000 148 D74 0.00005 -0.00005 0.000001000.00000 149 D75 -0.00152 0.00152 0.000001000.00000 150 D76 -0.01014 0.01014 0.000001000.00000 151 D77 -0.01015 0.01015 0.000001000.00000 152 D78 -0.00007 0.00007 0.000001000.00000 153 D79 -0.00281 0.00281 0.000001000.00000 154 D80 0.01071 -0.01071 0.000001000.00000 155 D81 0.00273 -0.00273 0.000001000.00000 156 D82 -0.00001 0.00001 0.000001000.00000 157 D83 0.01351 -0.01351 0.000001000.00000 158 D84 -0.01081 0.01081 0.000001000.00000 159 D85 -0.01355 0.01355 0.000001000.00000 160 D86 -0.00003 0.00003 0.000001000.00000 RFO step: Lambda0=1.857701785D-01 Lambda=-2.80002585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.03004783 RMS(Int)= 0.00130308 Iteration 2 RMS(Cart)= 0.00130060 RMS(Int)= 0.00067612 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00067612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50514 0.06235 0.00000 -0.01654 -0.01696 2.48818 R2 2.50578 0.06101 0.00000 -0.01680 -0.01738 2.48840 R3 2.04430 -0.00591 0.00000 -0.00279 -0.00279 2.04151 R4 2.88288 0.03269 0.00000 0.01762 0.01912 2.90200 R5 2.86715 -0.00877 0.00000 -0.00601 -0.00601 2.86114 R6 3.63123 -0.08087 0.00000 0.17980 0.17987 3.81110 R7 2.04427 -0.00648 0.00000 -0.00305 -0.00305 2.04122 R8 2.86608 -0.00793 0.00000 -0.00529 -0.00507 2.86102 R9 3.53927 -0.07566 0.00000 0.14955 0.14994 3.68921 R10 2.24757 0.01834 0.00000 0.00295 0.00295 2.25052 R11 2.24758 0.01855 0.00000 0.00298 0.00298 2.25056 R12 2.86528 -0.01379 0.00000 -0.01030 -0.01056 2.85472 R13 2.04045 -0.00061 0.00000 -0.00028 -0.00028 2.04016 R14 2.93473 -0.01321 0.00000 -0.00716 -0.00723 2.92750 R15 2.65251 -0.06733 0.00000 0.02072 0.02008 2.67259 R16 2.02385 -0.00111 0.00000 -0.00050 -0.00050 2.02335 R17 2.86432 -0.01589 0.00000 -0.01164 -0.01187 2.85244 R18 2.02386 -0.00130 0.00000 -0.00059 -0.00059 2.02327 R19 2.04045 0.00048 0.00000 0.00022 0.00022 2.04067 R20 2.93438 -0.01450 0.00000 -0.00804 -0.00810 2.92628 R21 2.04856 -0.00181 0.00000 -0.00086 -0.00086 2.04770 R22 2.04390 -0.00001 0.00000 -0.00001 -0.00001 2.04389 R23 3.12735 -0.04501 0.00000 0.03123 0.03102 3.15838 R24 2.04855 -0.00174 0.00000 -0.00083 -0.00083 2.04773 R25 2.04390 -0.00042 0.00000 -0.00020 -0.00020 2.04370 A1 1.83229 0.03679 0.00000 -0.02703 -0.03175 1.80053 A2 1.90826 0.00221 0.00000 -0.01757 -0.01851 1.88974 A3 2.16634 -0.01754 0.00000 0.09539 0.09604 2.26237 A4 1.85769 0.00825 0.00000 -0.03079 -0.03100 1.82669 A5 1.76103 0.02415 0.00000 -0.01343 -0.01508 1.74595 A6 1.90175 -0.00874 0.00000 -0.00682 -0.00644 1.89531 A7 1.85736 -0.00879 0.00000 -0.03386 -0.03362 1.82374 A8 1.91072 0.00094 0.00000 -0.02083 -0.02189 1.88883 A9 1.76387 0.02008 0.00000 -0.01611 -0.01792 1.74594 A10 1.81383 0.00099 0.00000 -0.03236 -0.03211 1.78173 A11 2.16485 -0.01593 0.00000 0.09687 0.09778 2.26263 A12 1.89625 0.00472 0.00000 -0.02122 -0.02254 1.87371 A13 1.88181 -0.00745 0.00000 -0.02668 -0.02730 1.85450 A14 1.98125 -0.03766 0.00000 -0.00883 -0.01192 1.96933 A15 2.04106 0.04166 0.00000 -0.00295 -0.00221 2.03885 A16 2.24525 -0.00201 0.00000 0.00209 0.00292 2.24816 A17 1.98261 -0.04004 0.00000 -0.01074 -0.01398 1.96863 A18 2.04054 0.04239 0.00000 -0.00188 -0.00092 2.03962 A19 2.24448 -0.00012 0.00000 0.00386 0.00491 2.24939 A20 1.86571 -0.00493 0.00000 -0.01130 -0.01137 1.85435 A21 1.90277 -0.00751 0.00000 -0.01424 -0.01401 1.88876 A22 1.84777 0.00756 0.00000 -0.00945 -0.00976 1.83801 A23 1.93705 0.01012 0.00000 -0.00303 -0.00358 1.93346 A24 1.98564 -0.00742 0.00000 0.03914 0.03943 2.02507 A25 1.92044 0.00153 0.00000 -0.00381 -0.00411 1.91633 A26 1.97710 0.00851 0.00000 -0.00585 -0.00620 1.97090 A27 2.11192 -0.00218 0.00000 -0.00046 -0.00029 2.11163 A28 2.19392 -0.00635 0.00000 0.00634 0.00652 2.20043 A29 1.97620 0.00693 0.00000 -0.00729 -0.00760 1.96860 A30 2.19440 -0.00529 0.00000 0.00731 0.00747 2.20186 A31 2.11232 -0.00167 0.00000 -0.00002 0.00013 2.11245 A32 1.91226 -0.00766 0.00000 0.00115 0.00070 1.91296 A33 1.81424 -0.00045 0.00000 -0.03866 -0.03860 1.77564 A34 1.88422 0.00461 0.00000 -0.00155 -0.00231 1.88191 A35 1.93667 0.00863 0.00000 -0.00497 -0.00545 1.93121 A36 1.98712 -0.00508 0.00000 0.04336 0.04357 2.03069 A37 1.92059 0.00017 0.00000 -0.00674 -0.00709 1.91350 A38 1.91009 0.00052 0.00000 0.00075 0.00096 1.91105 A39 1.90101 0.00001 0.00000 0.00019 0.00023 1.90123 A40 1.88044 0.00281 0.00000 -0.00859 -0.00901 1.87144 A41 1.88295 0.00191 0.00000 0.00368 0.00360 1.88655 A42 1.95968 -0.00134 0.00000 0.00474 0.00469 1.96436 A43 1.92908 -0.00389 0.00000 -0.00084 -0.00058 1.92850 A44 1.88001 0.00257 0.00000 -0.00899 -0.00939 1.87062 A45 1.91113 0.00190 0.00000 0.00261 0.00268 1.91382 A46 1.90021 -0.00138 0.00000 -0.00179 -0.00163 1.89858 A47 1.95933 -0.00202 0.00000 0.00347 0.00350 1.96283 A48 1.92966 -0.00302 0.00000 0.00072 0.00088 1.93054 A49 1.88290 0.00195 0.00000 0.00387 0.00380 1.88670 D1 0.42921 -0.00670 0.00000 0.15419 0.15335 0.58256 D2 -2.88488 0.00366 0.00000 0.10149 0.10108 -2.78380 D3 -0.42933 0.00622 0.00000 -0.15583 -0.15488 -0.58421 D4 2.88445 -0.00571 0.00000 -0.10826 -0.10783 2.77662 D5 -0.00113 -0.00016 0.00000 -0.00087 -0.00088 -0.00201 D6 2.30938 -0.00572 0.00000 0.09376 0.09295 2.40233 D7 -2.02430 -0.00652 0.00000 0.04951 0.04906 -1.97524 D8 -2.31015 0.00406 0.00000 -0.09718 -0.09647 -2.40662 D9 0.00035 -0.00151 0.00000 -0.00256 -0.00263 -0.00228 D10 1.94987 -0.00230 0.00000 -0.04681 -0.04653 1.90334 D11 2.02265 0.00605 0.00000 -0.05118 -0.05072 1.97193 D12 -1.95003 0.00048 0.00000 0.04344 0.04312 -1.90691 D13 -0.00051 -0.00031 0.00000 -0.00081 -0.00078 -0.00130 D14 -1.87778 -0.02149 0.00000 0.07039 0.06980 -1.80798 D15 1.06705 -0.00350 0.00000 0.01506 0.01467 1.08173 D16 0.26081 -0.00766 0.00000 0.09677 0.09634 0.35715 D17 -3.07754 0.01033 0.00000 0.04144 0.04121 -3.03633 D18 2.24502 -0.01041 0.00000 0.07234 0.07293 2.31795 D19 -1.09333 0.00758 0.00000 0.01701 0.01780 -1.07553 D20 3.05555 -0.00039 0.00000 -0.02299 -0.02290 3.03265 D21 -1.13254 0.00472 0.00000 -0.04092 -0.04091 -1.17345 D22 0.93289 0.00682 0.00000 -0.05779 -0.05777 0.87511 D23 0.99956 -0.00298 0.00000 0.01792 0.01782 1.01738 D24 3.09466 0.00213 0.00000 0.00000 -0.00019 3.09447 D25 -1.12310 0.00423 0.00000 -0.01687 -0.01705 -1.14016 D26 -0.88610 -0.02277 0.00000 0.05158 0.05217 -0.83393 D27 1.20900 -0.01766 0.00000 0.03365 0.03416 1.24316 D28 -3.00877 -0.01556 0.00000 0.01678 0.01730 -2.99147 D29 -0.26140 0.01040 0.00000 -0.09208 -0.09151 -0.35291 D30 3.07737 -0.00603 0.00000 -0.03102 -0.03057 3.04680 D31 1.88223 0.01972 0.00000 -0.07107 -0.07120 1.81102 D32 -1.06219 0.00329 0.00000 -0.01001 -0.01026 -1.07245 D33 -2.15836 0.00353 0.00000 -0.04166 -0.04193 -2.20029 D34 1.18041 -0.01290 0.00000 0.01940 0.01901 1.19942 D35 -1.02419 0.00408 0.00000 -0.02626 -0.02610 -1.05029 D36 -3.09506 -0.00206 0.00000 -0.00013 0.00007 -3.09499 D37 1.14867 -0.00407 0.00000 0.02715 0.02720 1.17587 D38 -3.05751 0.00041 0.00000 0.02326 0.02277 -3.03474 D39 1.15481 -0.00574 0.00000 0.04939 0.04894 1.20375 D40 -0.88465 -0.00775 0.00000 0.07667 0.07607 -0.80857 D41 0.83806 0.02410 0.00000 -0.06687 -0.06689 0.77117 D42 -1.23281 0.01795 0.00000 -0.04074 -0.04072 -1.27353 D43 3.01092 0.01595 0.00000 -0.01346 -0.01358 2.99734 D44 -1.04635 -0.00635 0.00000 -0.01615 -0.01558 -1.06193 D45 2.11807 -0.00549 0.00000 -0.01760 -0.01722 2.10084 D46 -3.11931 0.00006 0.00000 0.00955 0.00987 -3.10944 D47 0.04511 0.00091 0.00000 0.00810 0.00822 0.05333 D48 0.98680 -0.00438 0.00000 -0.01314 -0.01298 0.97381 D49 -2.13197 -0.00352 0.00000 -0.01459 -0.01463 -2.14660 D50 -1.02659 0.00181 0.00000 0.01244 0.01225 -1.01433 D51 -3.08130 -0.00080 0.00000 0.00747 0.00722 -3.07408 D52 1.10880 0.00224 0.00000 0.01335 0.01296 1.12177 D53 -3.07018 0.00703 0.00000 0.01097 0.01101 -3.05917 D54 1.15829 0.00442 0.00000 0.00600 0.00598 1.16427 D55 -0.93479 0.00745 0.00000 0.01188 0.01172 -0.92307 D56 1.02705 -0.00203 0.00000 -0.01162 -0.01160 1.01545 D57 -1.02766 -0.00464 0.00000 -0.01659 -0.01663 -1.04429 D58 -3.12075 -0.00161 0.00000 -0.01071 -0.01088 -3.13163 D59 -0.00115 -0.00114 0.00000 -0.00362 -0.00349 -0.00463 D60 -3.11798 0.00037 0.00000 -0.00323 -0.00336 -3.12134 D61 3.11636 -0.00196 0.00000 -0.00221 -0.00186 3.11449 D62 -0.00048 -0.00045 0.00000 -0.00182 -0.00174 -0.00221 D63 1.12618 0.00229 0.00000 0.04723 0.04700 1.17319 D64 3.11955 0.00216 0.00000 -0.00164 -0.00194 3.11761 D65 -0.98552 0.00540 0.00000 0.01889 0.01860 -0.96692 D66 -2.03886 0.00080 0.00000 0.04698 0.04701 -1.99186 D67 -0.04550 0.00066 0.00000 -0.00189 -0.00193 -0.04743 D68 2.13262 0.00390 0.00000 0.01864 0.01860 2.15122 D69 -1.19285 0.00181 0.00000 -0.04561 -0.04551 -1.23835 D70 0.94247 0.00209 0.00000 -0.04539 -0.04546 0.89702 D71 2.99726 0.00473 0.00000 -0.04027 -0.04028 2.95698 D72 0.93444 -0.00796 0.00000 -0.01678 -0.01654 0.91790 D73 3.06976 -0.00768 0.00000 -0.01656 -0.01649 3.05327 D74 -1.15864 -0.00505 0.00000 -0.01144 -0.01131 -1.16995 D75 3.12113 -0.00019 0.00000 0.00416 0.00429 3.12543 D76 -1.02673 0.00008 0.00000 0.00439 0.00434 -1.02239 D77 1.02806 0.00272 0.00000 0.00951 0.00952 1.03758 D78 0.00060 0.00122 0.00000 0.00336 0.00324 0.00384 D79 -2.10470 -0.00161 0.00000 0.00396 0.00401 -2.10068 D80 2.07493 -0.00063 0.00000 -0.00383 -0.00386 2.07108 D81 2.10511 0.00291 0.00000 0.00149 0.00130 2.10641 D82 -0.00019 0.00008 0.00000 0.00209 0.00208 0.00189 D83 -2.10375 0.00106 0.00000 -0.00570 -0.00579 -2.10954 D84 -2.07463 0.00174 0.00000 0.00880 0.00869 -2.06594 D85 2.10326 -0.00110 0.00000 0.00940 0.00946 2.11272 D86 -0.00030 -0.00011 0.00000 0.00161 0.00159 0.00129 Item Value Threshold Converged? Maximum Force 0.080870 0.000450 NO RMS Force 0.016681 0.000300 NO Maximum Displacement 0.147447 0.001800 NO RMS Displacement 0.030257 0.001200 NO Predicted change in Energy= 5.480985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.332265 -0.088408 0.045310 2 6 0 -0.280481 0.700145 0.905252 3 1 0 -0.031426 1.035041 1.901699 4 6 0 -0.259916 -0.835348 0.894106 5 1 0 0.000240 -1.176862 1.885292 6 6 0 -1.501887 -1.109864 0.072947 7 6 0 -1.527700 0.953262 0.085053 8 8 0 -1.919258 -2.152457 -0.323412 9 8 0 -1.967938 1.988454 -0.305991 10 6 0 1.229033 1.371869 -0.251215 11 6 0 0.998527 0.790954 -1.626522 12 6 0 1.012060 -0.623220 -1.636554 13 6 0 1.260187 -1.215329 -0.270437 14 1 0 1.179913 2.450034 -0.277683 15 1 0 0.864813 1.426250 -2.477957 16 1 0 0.888670 -1.250051 -2.495731 17 1 0 1.239636 -2.294151 -0.313500 18 6 0 2.525908 0.923199 0.467625 19 1 0 2.543966 1.333396 1.470417 20 1 0 3.378701 1.314192 -0.070599 21 6 0 2.544099 -0.748018 0.458334 22 1 0 2.569312 -1.167343 1.457205 23 1 0 3.405121 -1.116388 -0.082540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360325 0.000000 3 H 3.162622 1.080320 0.000000 4 C 2.360721 1.535672 2.136775 0.000000 5 H 3.163992 2.135987 2.212191 1.080167 0.000000 6 C 1.316687 2.336813 3.179184 1.513986 2.354881 7 C 1.316807 1.514051 2.354938 2.336872 3.180077 8 O 2.137014 3.511772 4.321478 2.443469 3.084579 9 O 2.137639 2.444250 3.087551 3.511614 4.323733 10 C 3.860463 2.016745 2.517389 2.898368 3.545508 11 C 3.829161 2.837954 3.683575 3.253014 4.147494 12 C 3.781428 3.143682 4.044494 2.840275 3.705900 13 C 3.778275 2.724875 3.383874 1.952245 2.497221 14 H 4.345504 2.567917 2.866924 3.773584 4.384571 15 H 4.345386 3.644864 4.487503 4.213153 5.153797 16 H 4.263886 4.091071 5.040398 3.603085 4.470797 17 H 4.213375 3.572383 4.195977 2.415590 2.760276 18 C 4.980315 2.849051 2.934116 3.321926 3.577574 19 H 5.275423 2.949224 2.628243 3.591287 3.597785 20 H 5.881824 3.836529 3.949285 4.334826 4.630860 21 C 4.938076 3.205490 3.449047 2.839018 2.948107 22 H 5.213733 3.451592 3.436846 2.903762 2.604512 23 H 5.830153 4.226014 4.513946 3.803330 3.933095 6 7 8 9 10 6 C 0.000000 7 C 2.063323 0.000000 8 O 1.190924 3.156842 0.000000 9 O 3.156005 1.190943 4.141233 0.000000 10 C 3.704322 2.808538 4.726290 3.256348 0.000000 11 C 3.571186 3.055758 4.344563 3.460885 1.510651 12 C 3.078822 3.449581 3.557461 4.179908 2.438570 13 C 2.785334 3.549856 3.315100 4.548217 2.587457 14 H 4.470779 3.114976 5.548862 3.181639 1.079608 15 H 4.305839 3.537917 5.019986 3.613584 2.256988 16 H 3.511768 4.165798 3.663026 4.841806 3.468165 17 H 3.011283 4.285171 3.162086 5.350635 3.666564 18 C 4.529044 4.071732 5.463048 4.682723 1.549167 19 H 4.928627 4.317662 5.940484 4.893057 2.166690 20 H 5.451311 4.922121 6.336398 5.394126 2.158014 21 C 4.080374 4.428684 4.743957 5.332068 2.593603 22 H 4.300481 4.813032 4.928317 5.801254 3.341055 23 H 4.909475 5.352034 5.429592 6.209649 3.309869 11 12 13 14 15 11 C 0.000000 12 C 1.414274 0.000000 13 C 2.435693 1.509449 0.000000 14 H 2.145883 3.364461 3.666249 0.000000 15 H 1.070711 2.220353 3.465170 2.447167 0.000000 16 H 2.221102 1.070666 2.256361 4.323793 2.676466 17 H 3.361551 2.143425 1.079877 4.744696 4.320503 18 C 2.595348 3.018396 2.592312 2.167582 3.418881 19 H 3.503378 3.978486 3.342851 2.482615 4.291600 20 H 2.891350 3.436098 3.305527 2.483484 3.482465 21 C 3.017259 2.598322 1.548520 3.553908 4.021100 22 H 3.976388 3.506059 2.168146 4.245667 5.011740 23 H 3.437082 2.895672 2.155420 4.208206 4.319282 16 17 18 19 20 16 H 0.000000 17 H 2.444474 0.000000 18 C 4.023063 3.551899 0.000000 19 H 5.014432 4.247673 1.083596 0.000000 20 H 4.319359 4.201754 1.081581 1.752679 0.000000 21 C 3.423300 2.165151 1.671341 2.314431 2.286709 22 H 4.296172 2.484578 2.313335 2.500902 3.024452 23 H 3.489109 2.475842 2.288146 3.025674 2.430753 21 22 23 21 C 0.000000 22 H 1.083610 0.000000 23 H 1.081481 1.752708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.357917 0.094238 -0.110484 2 6 0 0.263664 0.706362 -1.010784 3 1 0 0.003525 1.003502 -2.016332 4 6 0 0.361565 -0.825682 -0.971488 5 1 0 0.142513 -1.203583 -1.959400 6 6 0 1.609357 -0.988791 -0.129728 7 6 0 1.475963 1.069609 -0.179681 8 8 0 2.100371 -1.988842 0.291110 9 8 0 1.829416 2.142462 0.197683 10 6 0 -1.309316 1.279252 0.113846 11 6 0 -1.053999 0.742050 1.502476 12 6 0 -0.958440 -0.668532 1.538503 13 6 0 -1.140881 -1.301855 0.180544 14 1 0 -1.343967 2.358280 0.120978 15 1 0 -0.981720 1.400571 2.343634 16 1 0 -0.799108 -1.268818 2.410625 17 1 0 -1.037700 -2.374927 0.243819 18 6 0 -2.557443 0.718993 -0.612933 19 1 0 -2.593022 1.108978 -1.623293 20 1 0 -3.445362 1.052103 -0.092879 21 6 0 -2.446670 -0.948194 -0.572951 22 1 0 -2.425388 -1.385599 -1.564130 23 1 0 -3.284197 -1.372641 -0.036300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3150950 0.7926286 0.6387447 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 811.4545839040 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= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005378 0.000118 -0.005463 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) = -605.547379789 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003063915 -0.000309881 -0.016178625 2 6 0.070475680 -0.019635633 -0.059508207 3 1 -0.019724304 0.023347726 -0.009550663 4 6 0.081314693 0.049831989 -0.070141908 5 1 -0.015900071 -0.023948979 -0.011288222 6 6 -0.011926743 -0.131943003 0.048925168 7 6 -0.015743306 0.132297023 0.052256874 8 8 0.018607778 -0.021850711 -0.013775062 9 8 0.017544835 0.021938541 -0.013835766 10 6 -0.043558945 -0.007170336 0.019766546 11 6 0.010986795 -0.086774124 0.025936203 12 6 0.006924474 0.087588347 0.027774748 13 6 -0.046360665 -0.023340271 0.022148546 14 1 -0.009274337 -0.000521771 0.006566710 15 1 -0.004268882 -0.002435009 0.000259576 16 1 -0.003991451 0.002274438 0.000594682 17 1 -0.001551758 -0.000723348 0.000812639 18 6 -0.013899746 -0.043829638 -0.004363760 19 1 -0.000062616 -0.004991384 -0.000095503 20 1 0.000451570 -0.002972419 -0.001638879 21 6 -0.016697310 0.045046667 -0.002767805 22 1 -0.000089249 0.004910491 -0.000058118 23 1 -0.000192526 0.003211286 -0.001839174 ------------------------------------------------------------------- Cartesian Forces: Max 0.132297023 RMS 0.037031077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080919050 RMS 0.018216961 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 --- 0.00364 0.00457 0.00625 0.00963 0.01098 Eigenvalues --- 0.01294 0.01583 0.02070 0.02892 0.03118 Eigenvalues --- 0.03380 0.03438 0.04249 0.04285 0.04356 Eigenvalues --- 0.04854 0.04940 0.05013 0.05245 0.05560 Eigenvalues --- 0.05773 0.06133 0.06830 0.07129 0.07330 Eigenvalues --- 0.07368 0.07528 0.09180 0.09443 0.10243 Eigenvalues --- 0.10631 0.12712 0.12845 0.14792 0.15993 Eigenvalues --- 0.15994 0.19080 0.19427 0.20426 0.24034 Eigenvalues --- 0.24241 0.25054 0.25732 0.27155 0.28107 Eigenvalues --- 0.28437 0.29738 0.30608 0.35508 0.35510 Eigenvalues --- 0.35770 0.35779 0.35803 0.35804 0.36023 Eigenvalues --- 0.36024 0.37106 0.37107 0.40530 0.53601 Eigenvalues --- 0.56174 1.10332 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D86 D83 D85 D82 D80 1 0.20383 0.20219 0.20146 0.19983 0.18861 D84 D79 D81 D78 D74 1 0.18788 0.18624 0.18624 0.17266 -0.14500 QST in optimization variable space. Eigenvectors 1 and 20 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08141 -0.08141 -0.16418 0.05560 2 R2 0.08123 -0.08123 0.00964 0.00457 3 R3 -0.00126 0.00126 -0.00197 0.00625 4 R4 0.00029 -0.00029 -0.00010 0.00963 5 R5 -0.00293 0.00293 0.00013 0.01098 6 R6 -0.47907 0.47907 -0.00043 0.01294 7 R7 -0.00138 0.00138 0.00038 0.01583 8 R8 -0.00310 0.00310 -0.00052 0.02070 9 R9 -0.42135 0.42135 0.00117 0.02892 10 R10 0.00133 -0.00133 -0.00292 0.03118 11 R11 0.00135 -0.00135 0.00137 0.03380 12 R12 -0.00317 0.00317 -0.00023 0.03438 13 R13 -0.00013 0.00013 -0.00111 0.04249 14 R14 -0.00256 0.00256 -0.00682 0.04285 15 R15 -0.10688 0.10688 0.00034 0.04356 16 R16 -0.00023 0.00023 0.00424 0.04854 17 R17 -0.00405 0.00405 0.00237 0.04940 18 R18 -0.00027 0.00027 -0.00356 0.05013 19 R19 0.00010 -0.00010 0.00590 0.05245 20 R20 -0.00320 0.00320 0.00228 0.00364 21 R21 -0.00039 0.00039 0.00036 0.05773 22 R22 0.00000 0.00000 0.00674 0.06133 23 R23 -0.12110 0.12110 0.00372 0.06830 24 R24 -0.00037 0.00037 0.00730 0.07129 25 R25 -0.00009 0.00009 -0.00183 0.07330 26 A1 0.12181 -0.12181 -0.00073 0.07368 27 A2 0.04476 -0.04476 0.00162 0.07528 28 A3 -0.17505 0.17505 -0.00087 0.09180 29 A4 0.04424 -0.04424 0.00522 0.09443 30 A5 0.05629 -0.05629 -0.01911 0.10243 31 A6 0.00403 -0.00403 -0.00351 0.10631 32 A7 0.04256 -0.04256 -0.01171 0.12712 33 A8 0.04413 -0.04413 -0.00288 0.12845 34 A9 0.05606 -0.05606 -0.00472 0.14792 35 A10 0.06295 -0.06295 -0.00086 0.15993 36 A11 -0.17479 0.17479 -0.00073 0.15994 37 A12 0.02814 -0.02814 -0.00205 0.19080 38 A13 0.03722 -0.03722 -0.01428 0.19427 39 A14 -0.04097 0.04097 0.03959 0.20426 40 A15 0.07090 -0.07090 0.01138 0.24034 41 A16 -0.00107 0.00107 -0.00025 0.24241 42 A17 -0.04113 0.04113 0.02402 0.25054 43 A18 0.07075 -0.07075 -0.00032 0.25732 44 A19 -0.00084 0.00084 -0.00208 0.27155 45 A20 0.00885 -0.00885 -0.00001 0.28107 46 A21 0.00165 -0.00165 -0.00007 0.28437 47 A22 0.01209 -0.01209 -0.01506 0.29738 48 A23 0.02370 -0.02370 -0.00426 0.30608 49 A24 -0.06680 0.06680 -0.00125 0.35508 50 A25 0.02282 -0.02282 -0.00019 0.35510 51 A26 0.02149 -0.02149 -0.00398 0.35770 52 A27 -0.00089 0.00089 -0.00040 0.35779 53 A28 -0.02029 0.02029 -0.00015 0.35803 54 A29 0.02059 -0.02059 -0.00002 0.35804 55 A30 -0.01971 0.01971 0.00021 0.36023 56 A31 -0.00057 0.00057 -0.00025 0.36024 57 A32 -0.01704 0.01704 -0.00074 0.37106 58 A33 0.06088 -0.06088 -0.00026 0.37107 59 A34 -0.00788 0.00788 -0.02921 0.40530 60 A35 0.02265 -0.02265 0.04318 0.53601 61 A36 -0.06449 0.06449 0.00115 0.56174 62 A37 0.02159 -0.02159 0.01179 1.10332 63 A38 -0.00048 0.00048 0.00026 1.10354 64 A39 -0.00017 0.00017 0.000001000.00000 65 A40 0.02235 -0.02235 0.000001000.00000 66 A41 0.00197 -0.00197 0.000001000.00000 67 A42 -0.01876 0.01876 0.000001000.00000 68 A43 -0.00450 0.00450 0.000001000.00000 69 A44 0.02192 -0.02192 0.000001000.00000 70 A45 0.00080 -0.00080 0.000001000.00000 71 A46 -0.00135 0.00135 0.000001000.00000 72 A47 -0.01949 0.01949 0.000001000.00000 73 A48 -0.00348 0.00348 0.000001000.00000 74 A49 0.00203 -0.00203 0.000001000.00000 75 D1 -0.21836 0.21836 0.000001000.00000 76 D2 -0.10058 0.10058 0.000001000.00000 77 D3 0.21775 -0.21775 0.000001000.00000 78 D4 0.09723 -0.09723 0.000001000.00000 79 D5 -0.00079 0.00079 0.000001000.00000 80 D6 -0.14887 0.14887 0.000001000.00000 81 D7 -0.07693 0.07693 0.000001000.00000 82 D8 0.14706 -0.14706 0.000001000.00000 83 D9 -0.00102 0.00102 0.000001000.00000 84 D10 0.07092 -0.07092 0.000001000.00000 85 D11 0.07561 -0.07561 0.000001000.00000 86 D12 -0.07247 0.07247 0.000001000.00000 87 D13 -0.00053 0.00053 0.000001000.00000 88 D14 -0.14172 0.14172 0.000001000.00000 89 D15 0.00687 -0.00687 0.000001000.00000 90 D16 -0.14644 0.14644 0.000001000.00000 91 D17 0.00215 -0.00215 0.000001000.00000 92 D18 -0.10962 0.10962 0.000001000.00000 93 D19 0.03897 -0.03897 0.000001000.00000 94 D20 0.04240 -0.04240 0.000001000.00000 95 D21 0.07580 -0.07580 0.000001000.00000 96 D22 0.10918 -0.10918 0.000001000.00000 97 D23 -0.03275 0.03275 0.000001000.00000 98 D24 0.00064 -0.00064 0.000001000.00000 99 D25 0.03402 -0.03402 0.000001000.00000 100 D26 -0.11516 0.11516 0.000001000.00000 101 D27 -0.08176 0.08176 0.000001000.00000 102 D28 -0.04838 0.04838 0.000001000.00000 103 D29 0.14809 -0.14809 0.000001000.00000 104 D30 0.00239 -0.00239 0.000001000.00000 105 D31 0.14254 -0.14254 0.000001000.00000 106 D32 -0.00316 0.00316 0.000001000.00000 107 D33 0.05067 -0.05067 0.000001000.00000 108 D34 -0.09503 0.09503 0.000001000.00000 109 D35 0.04977 -0.04977 0.000001000.00000 110 D36 0.00018 -0.00018 0.000001000.00000 111 D37 -0.04856 0.04856 0.000001000.00000 112 D38 -0.03711 0.03711 0.000001000.00000 113 D39 -0.08670 0.08670 0.000001000.00000 114 D40 -0.13545 0.13545 0.000001000.00000 115 D41 0.14388 -0.14388 0.000001000.00000 116 D42 0.09429 -0.09429 0.000001000.00000 117 D43 0.04555 -0.04555 0.000001000.00000 118 D44 0.02444 -0.02444 0.000001000.00000 119 D45 0.00995 -0.00995 0.000001000.00000 120 D46 0.00494 -0.00494 0.000001000.00000 121 D47 -0.00955 0.00955 0.000001000.00000 122 D48 0.00756 -0.00756 0.000001000.00000 123 D49 -0.00693 0.00693 0.000001000.00000 124 D50 -0.01264 0.01264 0.000001000.00000 125 D51 -0.01464 0.01464 0.000001000.00000 126 D52 -0.02194 0.02194 0.000001000.00000 127 D53 0.00529 -0.00529 0.000001000.00000 128 D54 0.00328 -0.00328 0.000001000.00000 129 D55 -0.00402 0.00402 0.000001000.00000 130 D56 0.00681 -0.00681 0.000001000.00000 131 D57 0.00480 -0.00480 0.000001000.00000 132 D58 -0.00250 0.00250 0.000001000.00000 133 D59 -0.00207 0.00207 0.000001000.00000 134 D60 -0.01675 0.01675 0.000001000.00000 135 D61 0.01361 -0.01361 0.000001000.00000 136 D62 -0.00106 0.00106 0.000001000.00000 137 D63 -0.07668 0.07668 0.000001000.00000 138 D64 -0.00131 0.00131 0.000001000.00000 139 D65 -0.00451 0.00451 0.000001000.00000 140 D66 -0.06318 0.06318 0.000001000.00000 141 D67 0.01218 -0.01218 0.000001000.00000 142 D68 0.00899 -0.00899 0.000001000.00000 143 D69 0.07653 -0.07653 0.000001000.00000 144 D70 0.06687 -0.06687 0.000001000.00000 145 D71 0.06898 -0.06898 0.000001000.00000 146 D72 0.00154 -0.00154 0.000001000.00000 147 D73 -0.00813 0.00813 0.000001000.00000 148 D74 -0.00601 0.00601 0.000001000.00000 149 D75 -0.00047 0.00047 0.000001000.00000 150 D76 -0.01014 0.01014 0.000001000.00000 151 D77 -0.00802 0.00802 0.000001000.00000 152 D78 0.00182 -0.00182 0.000001000.00000 153 D79 -0.00194 0.00194 0.000001000.00000 154 D80 0.01132 -0.01132 0.000001000.00000 155 D81 0.00474 -0.00474 0.000001000.00000 156 D82 0.00098 -0.00098 0.000001000.00000 157 D83 0.01424 -0.01424 0.000001000.00000 158 D84 -0.00876 0.00876 0.000001000.00000 159 D85 -0.01252 0.01252 0.000001000.00000 160 D86 0.00073 -0.00073 0.000001000.00000 RFO step: Lambda0=1.943138817D-01 Lambda=-2.70388842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02850027 RMS(Int)= 0.00097867 Iteration 2 RMS(Cart)= 0.00099182 RMS(Int)= 0.00045289 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00045289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48818 0.07605 0.00000 -0.01142 -0.01174 2.47644 R2 2.48840 0.07439 0.00000 -0.01185 -0.01231 2.47609 R3 2.04151 -0.00612 0.00000 -0.00264 -0.00264 2.03887 R4 2.90200 0.03381 0.00000 0.01721 0.01851 2.92051 R5 2.86114 -0.00795 0.00000 -0.00477 -0.00476 2.85638 R6 3.81110 -0.08092 0.00000 0.19092 0.19100 4.00209 R7 2.04122 -0.00662 0.00000 -0.00282 -0.00282 2.03840 R8 2.86102 -0.00687 0.00000 -0.00374 -0.00359 2.85743 R9 3.68921 -0.07626 0.00000 0.15894 0.15926 3.84847 R10 2.25052 0.01719 0.00000 0.00236 0.00236 2.25288 R11 2.25056 0.01713 0.00000 0.00232 0.00232 2.25287 R12 2.85472 -0.01651 0.00000 -0.01253 -0.01275 2.84197 R13 2.04016 -0.00026 0.00000 0.00002 0.00002 2.04018 R14 2.92750 -0.01391 0.00000 -0.00694 -0.00701 2.92049 R15 2.67259 -0.06915 0.00000 0.02022 0.01969 2.69228 R16 2.02335 -0.00112 0.00000 -0.00046 -0.00046 2.02289 R17 2.85244 -0.01869 0.00000 -0.01357 -0.01376 2.83869 R18 2.02327 -0.00135 0.00000 -0.00056 -0.00056 2.02270 R19 2.04067 0.00072 0.00000 0.00039 0.00039 2.04106 R20 2.92628 -0.01499 0.00000 -0.00748 -0.00756 2.91872 R21 2.04770 -0.00198 0.00000 -0.00090 -0.00090 2.04680 R22 2.04389 0.00010 0.00000 0.00008 0.00008 2.04397 R23 3.15838 -0.04993 0.00000 0.02879 0.02852 3.18690 R24 2.04773 -0.00196 0.00000 -0.00091 -0.00091 2.04682 R25 2.04370 -0.00033 0.00000 -0.00010 -0.00010 2.04360 A1 1.80053 0.03600 0.00000 -0.02912 -0.03187 1.76866 A2 1.88974 0.00198 0.00000 -0.01590 -0.01679 1.87295 A3 2.26237 -0.02260 0.00000 0.08451 0.08493 2.34730 A4 1.82669 0.01009 0.00000 -0.02850 -0.02853 1.79815 A5 1.74595 0.02720 0.00000 -0.01298 -0.01409 1.73186 A6 1.89531 -0.00969 0.00000 -0.00627 -0.00593 1.88938 A7 1.82374 -0.00778 0.00000 -0.02993 -0.02982 1.79391 A8 1.88883 0.00074 0.00000 -0.01963 -0.02057 1.86826 A9 1.74594 0.02331 0.00000 -0.01506 -0.01624 1.72970 A10 1.78173 0.00163 0.00000 -0.02875 -0.02848 1.75324 A11 2.26263 -0.02115 0.00000 0.08566 0.08632 2.34895 A12 1.87371 0.00613 0.00000 -0.02208 -0.02306 1.85065 A13 1.85450 -0.00522 0.00000 -0.02421 -0.02478 1.82972 A14 1.96933 -0.03870 0.00000 -0.00977 -0.01137 1.95796 A15 2.03885 0.04350 0.00000 -0.00180 -0.00122 2.03763 A16 2.24816 -0.00121 0.00000 0.00557 0.00625 2.25441 A17 1.96863 -0.04090 0.00000 -0.01149 -0.01320 1.95542 A18 2.03962 0.04422 0.00000 -0.00084 -0.00015 2.03947 A19 2.24939 0.00052 0.00000 0.00707 0.00784 2.25723 A20 1.85435 -0.00533 0.00000 -0.01136 -0.01143 1.84292 A21 1.88876 -0.00800 0.00000 -0.01198 -0.01175 1.87701 A22 1.83801 0.00881 0.00000 -0.01001 -0.01020 1.82781 A23 1.93346 0.01181 0.00000 -0.00207 -0.00253 1.93093 A24 2.02507 -0.01007 0.00000 0.03425 0.03451 2.05958 A25 1.91633 0.00199 0.00000 -0.00266 -0.00298 1.91335 A26 1.97090 0.00960 0.00000 -0.00414 -0.00447 1.96643 A27 2.11163 -0.00250 0.00000 -0.00115 -0.00099 2.11064 A28 2.20043 -0.00711 0.00000 0.00534 0.00551 2.20594 A29 1.96860 0.00781 0.00000 -0.00540 -0.00570 1.96290 A30 2.20186 -0.00593 0.00000 0.00622 0.00638 2.20824 A31 2.11245 -0.00191 0.00000 -0.00079 -0.00064 2.11181 A32 1.91296 -0.00794 0.00000 0.00030 -0.00007 1.91290 A33 1.77564 -0.00020 0.00000 -0.03512 -0.03505 1.74059 A34 1.88191 0.00599 0.00000 -0.00262 -0.00316 1.87874 A35 1.93121 0.01015 0.00000 -0.00385 -0.00424 1.92697 A36 2.03069 -0.00785 0.00000 0.03694 0.03713 2.06782 A37 1.91350 0.00066 0.00000 -0.00530 -0.00564 1.90785 A38 1.91105 0.00022 0.00000 0.00057 0.00075 1.91180 A39 1.90123 -0.00003 0.00000 0.00022 0.00026 1.90149 A40 1.87144 0.00379 0.00000 -0.00714 -0.00749 1.86395 A41 1.88655 0.00214 0.00000 0.00288 0.00282 1.88937 A42 1.96436 -0.00180 0.00000 0.00450 0.00443 1.96879 A43 1.92850 -0.00428 0.00000 -0.00118 -0.00092 1.92758 A44 1.87062 0.00388 0.00000 -0.00700 -0.00736 1.86325 A45 1.91382 0.00149 0.00000 0.00176 0.00184 1.91566 A46 1.89858 -0.00154 0.00000 -0.00140 -0.00125 1.89732 A47 1.96283 -0.00249 0.00000 0.00372 0.00373 1.96656 A48 1.93054 -0.00359 0.00000 -0.00035 -0.00018 1.93036 A49 1.88670 0.00225 0.00000 0.00308 0.00302 1.88972 D1 0.58256 -0.01078 0.00000 0.11288 0.11223 0.69478 D2 -2.78380 0.00334 0.00000 0.08899 0.08860 -2.69520 D3 -0.58421 0.01018 0.00000 -0.11466 -0.11397 -0.69818 D4 2.77662 -0.00561 0.00000 -0.09349 -0.09314 2.68347 D5 -0.00201 -0.00023 0.00000 -0.00051 -0.00057 -0.00258 D6 2.40233 -0.00972 0.00000 0.08181 0.08112 2.48345 D7 -1.97524 -0.00808 0.00000 0.04438 0.04393 -1.93131 D8 -2.40662 0.00756 0.00000 -0.08521 -0.08463 -2.49125 D9 -0.00228 -0.00193 0.00000 -0.00290 -0.00294 -0.00522 D10 1.90334 -0.00030 0.00000 -0.04032 -0.04013 1.86321 D11 1.97193 0.00769 0.00000 -0.04502 -0.04464 1.92729 D12 -1.90691 -0.00179 0.00000 0.03729 0.03705 -1.86986 D13 -0.00130 -0.00016 0.00000 -0.00014 -0.00014 -0.00144 D14 -1.80798 -0.02690 0.00000 0.04570 0.04511 -1.76287 D15 1.08173 -0.00301 0.00000 0.01967 0.01919 1.10092 D16 0.35715 -0.01094 0.00000 0.07249 0.07223 0.42938 D17 -3.03633 0.01295 0.00000 0.04647 0.04632 -2.99001 D18 2.31795 -0.01409 0.00000 0.05227 0.05292 2.37087 D19 -1.07553 0.00980 0.00000 0.02624 0.02701 -1.04852 D20 3.03265 -0.00120 0.00000 -0.02127 -0.02126 3.01140 D21 -1.17345 0.00565 0.00000 -0.03599 -0.03606 -1.20951 D22 0.87511 0.00864 0.00000 -0.04993 -0.05004 0.82508 D23 1.01738 -0.00413 0.00000 0.01396 0.01396 1.03134 D24 3.09447 0.00272 0.00000 -0.00076 -0.00085 3.09362 D25 -1.14016 0.00571 0.00000 -0.01469 -0.01482 -1.15498 D26 -0.83393 -0.02765 0.00000 0.04345 0.04387 -0.79006 D27 1.24316 -0.02081 0.00000 0.02874 0.02907 1.27222 D28 -2.99147 -0.01782 0.00000 0.01480 0.01509 -2.97638 D29 -0.35291 0.01434 0.00000 -0.06709 -0.06671 -0.41962 D30 3.04680 -0.00803 0.00000 -0.03809 -0.03773 3.00907 D31 1.81102 0.02521 0.00000 -0.04748 -0.04757 1.76345 D32 -1.07245 0.00283 0.00000 -0.01847 -0.01859 -1.09105 D33 -2.20029 0.00574 0.00000 -0.02441 -0.02481 -2.22510 D34 1.19942 -0.01663 0.00000 0.00460 0.00417 1.20359 D35 -1.05029 0.00524 0.00000 -0.02233 -0.02224 -1.07254 D36 -3.09499 -0.00294 0.00000 -0.00027 -0.00015 -3.09514 D37 1.17587 -0.00587 0.00000 0.02260 0.02261 1.19848 D38 -3.03474 0.00143 0.00000 0.02019 0.01978 -3.01496 D39 1.20375 -0.00675 0.00000 0.04226 0.04187 1.24562 D40 -0.80857 -0.00968 0.00000 0.06512 0.06464 -0.74394 D41 0.77117 0.02951 0.00000 -0.05603 -0.05589 0.71528 D42 -1.27353 0.02134 0.00000 -0.03396 -0.03380 -1.30732 D43 2.99734 0.01840 0.00000 -0.01110 -0.01104 2.98630 D44 -1.06193 -0.00652 0.00000 -0.01359 -0.01312 -1.07505 D45 2.10084 -0.00588 0.00000 -0.01602 -0.01571 2.08514 D46 -3.10944 -0.00010 0.00000 0.00832 0.00856 -3.10088 D47 0.05333 0.00054 0.00000 0.00589 0.00597 0.05931 D48 0.97381 -0.00495 0.00000 -0.01442 -0.01431 0.95950 D49 -2.14660 -0.00431 0.00000 -0.01685 -0.01689 -2.16350 D50 -1.01433 0.00143 0.00000 0.00967 0.00946 -1.00487 D51 -3.07408 -0.00125 0.00000 0.00572 0.00547 -3.06861 D52 1.12177 0.00171 0.00000 0.01107 0.01067 1.13244 D53 -3.05917 0.00762 0.00000 0.01159 0.01165 -3.04752 D54 1.16427 0.00494 0.00000 0.00765 0.00766 1.17193 D55 -0.92307 0.00790 0.00000 0.01300 0.01286 -0.91021 D56 1.01545 -0.00221 0.00000 -0.01097 -0.01096 1.00449 D57 -1.04429 -0.00490 0.00000 -0.01491 -0.01496 -1.05925 D58 -3.13163 -0.00194 0.00000 -0.00956 -0.00976 -3.14139 D59 -0.00463 -0.00102 0.00000 -0.00183 -0.00174 -0.00637 D60 -3.12134 0.00017 0.00000 -0.00348 -0.00360 -3.12494 D61 3.11449 -0.00161 0.00000 0.00064 0.00091 3.11540 D62 -0.00221 -0.00043 0.00000 -0.00101 -0.00095 -0.00316 D63 1.17319 0.00174 0.00000 0.04178 0.04159 1.21478 D64 3.11761 0.00256 0.00000 -0.00200 -0.00222 3.11539 D65 -0.96692 0.00600 0.00000 0.01771 0.01748 -0.94944 D66 -1.99186 0.00055 0.00000 0.04345 0.04345 -1.94840 D67 -0.04743 0.00137 0.00000 -0.00033 -0.00036 -0.04779 D68 2.15122 0.00481 0.00000 0.01938 0.01934 2.17057 D69 -1.23835 0.00279 0.00000 -0.04106 -0.04091 -1.27926 D70 0.89702 0.00305 0.00000 -0.03983 -0.03984 0.85717 D71 2.95698 0.00571 0.00000 -0.03591 -0.03587 2.92111 D72 0.91790 -0.00849 0.00000 -0.01640 -0.01619 0.90171 D73 3.05327 -0.00823 0.00000 -0.01517 -0.01512 3.03815 D74 -1.16995 -0.00557 0.00000 -0.01125 -0.01115 -1.18110 D75 3.12543 -0.00026 0.00000 0.00355 0.00369 3.12911 D76 -1.02239 0.00000 0.00000 0.00478 0.00475 -1.01764 D77 1.03758 0.00266 0.00000 0.00870 0.00872 1.04630 D78 0.00384 0.00130 0.00000 0.00240 0.00231 0.00615 D79 -2.10068 -0.00161 0.00000 0.00261 0.00267 -2.09801 D80 2.07108 -0.00024 0.00000 -0.00365 -0.00365 2.06742 D81 2.10641 0.00300 0.00000 0.00108 0.00092 2.10733 D82 0.00189 0.00009 0.00000 0.00129 0.00128 0.00317 D83 -2.10954 0.00146 0.00000 -0.00496 -0.00504 -2.11458 D84 -2.06594 0.00147 0.00000 0.00703 0.00693 -2.05901 D85 2.11272 -0.00144 0.00000 0.00724 0.00729 2.12001 D86 0.00129 -0.00007 0.00000 0.00098 0.00097 0.00226 Item Value Threshold Converged? Maximum Force 0.080919 0.000450 NO RMS Force 0.018217 0.000300 NO Maximum Displacement 0.129223 0.001800 NO RMS Displacement 0.028664 0.001200 NO Predicted change in Energy= 5.227663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.360932 -0.094202 0.100140 2 6 0 -0.323001 0.690239 0.948275 3 1 0 -0.025380 1.007974 1.935465 4 6 0 -0.306972 -0.855110 0.938191 5 1 0 0.000170 -1.174519 1.921644 6 6 0 -1.522915 -1.101361 0.073757 7 6 0 -1.538555 0.925702 0.081261 8 8 0 -1.930158 -2.126495 -0.378491 9 8 0 -1.955601 1.945377 -0.374373 10 6 0 1.264320 1.378079 -0.273378 11 6 0 1.001707 0.804188 -1.638446 12 6 0 1.006937 -0.620480 -1.645416 13 6 0 1.282548 -1.200156 -0.287283 14 1 0 1.212745 2.456194 -0.297553 15 1 0 0.851777 1.442894 -2.484306 16 1 0 0.859262 -1.253896 -2.495513 17 1 0 1.252892 -2.279164 -0.325245 18 6 0 2.548129 0.936215 0.464882 19 1 0 2.553089 1.353575 1.464351 20 1 0 3.408554 1.319685 -0.066653 21 6 0 2.556729 -0.750194 0.460738 22 1 0 2.562800 -1.170183 1.459110 23 1 0 3.421169 -1.125006 -0.070057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.342616 0.000000 3 H 3.168283 1.078924 0.000000 4 C 2.345222 1.545465 2.131885 0.000000 5 H 3.171713 2.128194 2.182686 1.078674 0.000000 6 C 1.310473 2.326888 3.187140 1.512085 2.395793 7 C 1.310292 1.511532 2.394690 2.328608 3.188355 8 O 2.131870 3.503891 4.336758 2.446386 3.150086 9 O 2.132918 2.447479 3.152749 3.504787 4.339410 10 C 3.930596 2.117817 2.584433 2.987306 3.596103 11 C 3.890647 2.908429 3.724147 3.332412 4.194353 12 C 3.829684 3.195928 4.066971 2.907995 3.747594 13 C 3.827294 2.770918 3.395162 2.036521 2.554312 14 H 4.408384 2.651264 2.935416 3.847251 4.424619 15 H 4.400400 3.705294 4.526912 4.282173 5.195044 16 H 4.295574 4.127600 5.052941 3.648213 4.500624 17 H 4.244377 3.594808 4.189280 2.461174 2.799654 18 C 5.029282 2.921910 2.964913 3.403596 3.615169 19 H 5.301390 2.996371 2.643840 3.651724 3.621847 20 H 5.942548 3.918007 3.987172 4.420925 4.668132 21 C 4.974309 3.256591 3.454455 2.905125 2.974944 22 H 5.219930 3.471306 3.416132 2.933635 2.604041 23 H 5.875731 4.283798 4.522214 3.871491 3.958859 6 7 8 9 10 6 C 0.000000 7 C 2.027138 0.000000 8 O 1.192172 3.111372 0.000000 9 O 3.109767 1.192169 4.071954 0.000000 10 C 3.746573 2.861209 4.743182 3.271073 0.000000 11 C 3.596731 3.070030 4.332692 3.412604 1.503903 12 C 3.096281 3.442618 3.535493 4.120171 2.437821 13 C 2.830324 3.551579 3.344832 4.515260 2.578337 14 H 4.503100 3.171050 5.557466 3.210179 1.079618 15 H 4.319268 3.544475 4.991408 3.547630 2.250021 16 H 3.507019 4.140040 3.608888 4.760046 3.468320 17 H 3.041632 4.269495 3.187153 5.305053 3.657629 18 C 4.569255 4.104663 5.490585 4.691091 1.545457 19 H 4.957244 4.340226 5.967115 4.905040 2.163615 20 H 5.495504 4.964976 6.362016 5.409283 2.154968 21 C 4.112976 4.441168 4.767669 5.322089 2.595919 22 H 4.314742 4.807526 4.947522 5.786563 3.343831 23 H 4.946231 5.369093 5.452963 6.199154 3.310403 11 12 13 14 15 11 C 0.000000 12 C 1.424695 0.000000 13 C 2.433497 1.502169 0.000000 14 H 2.138142 3.365266 3.657030 0.000000 15 H 1.070469 2.232783 3.463840 2.436999 0.000000 16 H 2.233957 1.070368 2.249075 4.326747 2.696823 17 H 3.360751 2.134146 1.080083 4.735609 4.321591 18 C 2.613970 3.041698 2.594518 2.162150 3.439774 19 H 3.512258 3.994763 3.347244 2.473175 4.300504 20 H 2.920476 3.467636 3.304266 2.483253 3.520985 21 C 3.039863 2.618123 1.544519 3.558401 4.048429 22 H 3.991240 3.515816 2.165601 4.249602 5.030536 23 H 3.469211 2.926571 2.150938 4.213535 4.361706 16 17 18 19 20 16 H 0.000000 17 H 2.432320 0.000000 18 C 4.051271 3.555362 0.000000 19 H 5.034727 4.253230 1.083122 0.000000 20 H 4.361372 4.203030 1.081624 1.754121 0.000000 21 C 3.445944 2.157664 1.686435 2.330900 2.299596 22 H 4.306749 2.475807 2.329295 2.523783 3.040180 23 H 3.530271 2.469540 2.301519 3.041601 2.444725 21 22 23 21 C 0.000000 22 H 1.083131 0.000000 23 H 1.081427 1.754192 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.382976 0.113906 -0.168987 2 6 0 0.296874 0.690986 -1.065091 3 1 0 -0.012879 0.952408 -2.064985 4 6 0 0.416084 -0.848830 -1.008356 5 1 0 0.152587 -1.222539 -1.985315 6 6 0 1.636076 -0.961870 -0.122216 7 6 0 1.474257 1.057628 -0.190981 8 8 0 2.124829 -1.933591 0.365793 9 8 0 1.793665 2.122879 0.238539 10 6 0 -1.362375 1.271830 0.115868 11 6 0 -1.070618 0.763285 1.500782 12 6 0 -0.951173 -0.655509 1.550877 13 6 0 -1.154963 -1.296509 0.207709 14 1 0 -1.405768 2.350547 0.107969 15 1 0 -0.989648 1.437079 2.328641 16 1 0 -0.761114 -1.248439 2.421509 17 1 0 -1.031495 -2.367159 0.278721 18 6 0 -2.591563 0.697422 -0.624124 19 1 0 -2.618354 1.083428 -1.635773 20 1 0 -3.489985 1.019040 -0.114901 21 6 0 -2.452514 -0.982366 -0.568960 22 1 0 -2.407102 -1.430173 -1.554140 23 1 0 -3.288523 -1.416141 -0.037535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3174000 0.7767684 0.6361142 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 808.3802821872 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= 4.37D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005650 0.001310 -0.004964 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) = -605.495701181 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.015221938 -0.000610753 -0.015930291 2 6 0.072184133 -0.037148206 -0.059968931 3 1 -0.021667178 0.028207276 -0.009379610 4 6 0.083603184 0.069614035 -0.072166444 5 1 -0.017610248 -0.029089482 -0.011167837 6 6 -0.011701740 -0.153981211 0.053286263 7 6 -0.014376759 0.154387653 0.056202697 8 8 0.021034647 -0.020073620 -0.015538874 9 8 0.020120307 0.019751897 -0.015457120 10 6 -0.041480526 -0.000433336 0.013412043 11 6 0.013774958 -0.089085348 0.030851744 12 6 0.010687462 0.090232150 0.032049341 13 6 -0.045065851 -0.032519326 0.016503802 14 1 -0.009631161 -0.000357221 0.006914895 15 1 -0.005544852 -0.002628067 0.000441935 16 1 -0.005055491 0.002487680 0.000760233 17 1 -0.001615472 -0.000728407 0.000870119 18 6 -0.015253221 -0.049298031 -0.004754303 19 1 0.000039563 -0.005299300 -0.000005788 20 1 0.000542085 -0.003226050 -0.001687320 21 6 -0.017729158 0.051150203 -0.003209152 22 1 0.000042847 0.005140118 -0.000059600 23 1 -0.000075592 0.003507346 -0.001967802 ------------------------------------------------------------------- Cartesian Forces: Max 0.154387653 RMS 0.040985462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086824475 RMS 0.019305193 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 --- 0.00167 0.00374 0.00628 0.00968 0.01116 Eigenvalues --- 0.01295 0.01590 0.02084 0.02773 0.02959 Eigenvalues --- 0.03353 0.03538 0.03991 0.04002 0.04255 Eigenvalues --- 0.04794 0.04992 0.05122 0.05355 0.05964 Eigenvalues --- 0.05990 0.06790 0.06846 0.07219 0.07260 Eigenvalues --- 0.07343 0.07465 0.09305 0.09591 0.10506 Eigenvalues --- 0.10854 0.12764 0.12881 0.14496 0.15991 Eigenvalues --- 0.15995 0.18795 0.19173 0.19649 0.23729 Eigenvalues --- 0.24044 0.24909 0.25746 0.27166 0.28067 Eigenvalues --- 0.28205 0.29555 0.30613 0.35508 0.35509 Eigenvalues --- 0.35766 0.35779 0.35803 0.35804 0.36023 Eigenvalues --- 0.36024 0.37106 0.37107 0.40350 0.52938 Eigenvalues --- 0.55462 1.10322 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D17 D19 D15 D30 D34 1 0.34463 0.34179 0.29816 -0.29618 -0.28046 D4 D32 D2 R6 D68 1 -0.26792 -0.25557 0.23112 0.18831 0.17186 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.11228 -0.11228 -0.19803 0.06846 2 R2 0.11153 -0.11153 -0.00031 0.00374 3 R3 -0.00589 0.00589 -0.00039 0.00628 4 R4 0.02033 -0.02033 0.00037 0.00968 5 R5 -0.01212 0.01212 0.00001 0.01116 6 R6 -0.49276 0.49276 -0.00023 0.01295 7 R7 -0.00638 0.00638 0.00031 0.01590 8 R8 -0.01127 0.01127 -0.00068 0.02084 9 R9 -0.44689 0.44689 0.00196 0.02773 10 R10 0.00576 -0.00576 -0.00360 0.02959 11 R11 0.00575 -0.00575 0.00086 0.03353 12 R12 -0.02111 0.02111 -0.00240 0.03538 13 R13 -0.00029 0.00029 -0.00472 0.03991 14 R14 -0.01375 0.01375 -0.00214 0.04002 15 R15 -0.13833 0.13833 -0.00013 0.04255 16 R16 -0.00104 0.00104 0.00316 0.04794 17 R17 -0.02456 0.02456 -0.00085 0.04992 18 R18 -0.00126 0.00126 -0.00125 0.05122 19 R19 0.00067 -0.00067 0.00242 0.05355 20 R20 -0.01574 0.01574 0.00002 0.05964 21 R21 -0.00191 0.00191 0.00401 0.05990 22 R22 0.00008 -0.00008 -0.00082 0.06790 23 R23 -0.14919 0.14919 0.00232 0.00167 24 R24 -0.00188 0.00188 -0.00164 0.07219 25 R25 -0.00033 0.00033 0.00282 0.07260 26 A1 0.15434 -0.15434 -0.00133 0.07343 27 A2 0.04671 -0.04671 0.00188 0.07465 28 A3 -0.15502 0.15502 -0.00113 0.09305 29 A4 0.03074 -0.03074 0.00615 0.09591 30 A5 0.07201 -0.07201 -0.00610 0.10506 31 A6 -0.00404 0.00404 -0.00369 0.10854 32 A7 0.02464 -0.02464 -0.00073 0.12764 33 A8 0.04138 -0.04138 -0.00911 0.12881 34 A9 0.06935 -0.06935 -0.00473 0.14496 35 A10 0.05655 -0.05655 -0.00151 0.15991 36 A11 -0.15327 0.15327 -0.00047 0.15995 37 A12 0.01767 -0.01767 -0.03554 0.18795 38 A13 0.02777 -0.02777 -0.00711 0.19173 39 A14 -0.07550 0.07550 0.00997 0.19649 40 A15 0.11021 -0.11021 -0.01194 0.23729 41 A16 0.00431 -0.00431 -0.00003 0.24044 42 A17 -0.07785 0.07785 0.01555 0.24909 43 A18 0.11120 -0.11120 -0.00017 0.25746 44 A19 0.00676 -0.00676 -0.00206 0.27166 45 A20 -0.00207 0.00207 0.00000 0.28067 46 A21 -0.01597 0.01597 -0.00027 0.28205 47 A22 0.00617 -0.00617 -0.01467 0.29555 48 A23 0.03488 -0.03488 -0.00259 0.30613 49 A24 -0.05693 0.05693 -0.00117 0.35508 50 A25 0.03207 -0.03207 -0.00014 0.35509 51 A26 0.02844 -0.02844 -0.00351 0.35766 52 A27 -0.00324 0.00324 -0.00024 0.35779 53 A28 -0.02473 0.02473 -0.00010 0.35803 54 A29 0.02471 -0.02471 0.00001 0.35804 55 A30 -0.02225 0.02225 0.00025 0.36023 56 A31 -0.00198 0.00198 -0.00010 0.36024 57 A32 -0.02504 0.02504 -0.00070 0.37106 58 A33 0.04458 -0.04458 -0.00017 0.37107 59 A34 -0.01361 0.01361 -0.02614 0.40350 60 A35 0.03056 -0.03056 0.04441 0.52938 61 A36 -0.04832 0.04832 0.00100 0.55462 62 A37 0.02619 -0.02619 0.01018 1.10322 63 A38 -0.00035 0.00035 0.00015 1.10354 64 A39 -0.00009 0.00009 0.000001000.00000 65 A40 0.02565 -0.02565 0.000001000.00000 66 A41 0.00781 -0.00781 0.000001000.00000 67 A42 -0.02303 0.02303 0.000001000.00000 68 A43 -0.00944 0.00944 0.000001000.00000 69 A44 0.02488 -0.02488 0.000001000.00000 70 A45 0.00389 -0.00389 0.000001000.00000 71 A46 -0.00463 0.00463 0.000001000.00000 72 A47 -0.02562 0.02562 0.000001000.00000 73 A48 -0.00620 0.00620 0.000001000.00000 74 A49 0.00817 -0.00817 0.000001000.00000 75 D1 -0.16535 0.16535 0.000001000.00000 76 D2 -0.02329 0.02329 0.000001000.00000 77 D3 0.16195 -0.16195 0.000001000.00000 78 D4 0.01056 -0.01056 0.000001000.00000 79 D5 -0.00209 0.00209 0.000001000.00000 80 D6 -0.11507 0.11507 0.000001000.00000 81 D7 -0.05668 0.05668 0.000001000.00000 82 D8 0.10732 -0.10732 0.000001000.00000 83 D9 -0.00567 0.00567 0.000001000.00000 84 D10 0.05272 -0.05272 0.000001000.00000 85 D11 0.05327 -0.05327 0.000001000.00000 86 D12 -0.05971 0.05971 0.000001000.00000 87 D13 -0.00132 0.00132 0.000001000.00000 88 D14 -0.15428 0.15428 0.000001000.00000 89 D15 0.03656 -0.03656 0.000001000.00000 90 D16 -0.12103 0.12103 0.000001000.00000 91 D17 0.06981 -0.06981 0.000001000.00000 92 D18 -0.09676 0.09676 0.000001000.00000 93 D19 0.09408 -0.09408 0.000001000.00000 94 D20 0.03430 -0.03430 0.000001000.00000 95 D21 0.06581 -0.06581 0.000001000.00000 96 D22 0.09821 -0.09821 0.000001000.00000 97 D23 -0.03078 0.03078 0.000001000.00000 98 D24 0.00073 -0.00073 0.000001000.00000 99 D25 0.03313 -0.03313 0.000001000.00000 100 D26 -0.11853 0.11853 0.000001000.00000 101 D27 -0.08702 0.08702 0.000001000.00000 102 D28 -0.05462 0.05462 0.000001000.00000 103 D29 0.13067 -0.13067 0.000001000.00000 104 D30 -0.05006 0.05006 0.000001000.00000 105 D31 0.15465 -0.15465 0.000001000.00000 106 D32 -0.02608 0.02608 0.000001000.00000 107 D33 0.04289 -0.04289 0.000001000.00000 108 D34 -0.13785 0.13785 0.000001000.00000 109 D35 0.04604 -0.04604 0.000001000.00000 110 D36 -0.00050 0.00050 0.000001000.00000 111 D37 -0.04374 0.04374 0.000001000.00000 112 D38 -0.02588 0.02588 0.000001000.00000 113 D39 -0.07242 0.07242 0.000001000.00000 114 D40 -0.11566 0.11566 0.000001000.00000 115 D41 0.14431 -0.14431 0.000001000.00000 116 D42 0.09777 -0.09777 0.000001000.00000 117 D43 0.05453 -0.05453 0.000001000.00000 118 D44 0.01706 -0.01706 0.000001000.00000 119 D45 -0.00854 0.00854 0.000001000.00000 120 D46 0.01975 -0.01975 0.000001000.00000 121 D47 -0.00585 0.00585 0.000001000.00000 122 D48 -0.00952 0.00952 0.000001000.00000 123 D49 -0.03512 0.03512 0.000001000.00000 124 D50 -0.00490 0.00490 0.000001000.00000 125 D51 -0.01408 0.01408 0.000001000.00000 126 D52 -0.01727 0.01727 0.000001000.00000 127 D53 0.02547 -0.02547 0.000001000.00000 128 D54 0.01628 -0.01628 0.000001000.00000 129 D55 0.01309 -0.01309 0.000001000.00000 130 D56 -0.00549 0.00549 0.000001000.00000 131 D57 -0.01468 0.01468 0.000001000.00000 132 D58 -0.01787 0.01787 0.000001000.00000 133 D59 -0.00686 0.00686 0.000001000.00000 134 D60 -0.03119 0.03119 0.000001000.00000 135 D61 0.02075 -0.02075 0.000001000.00000 136 D62 -0.00358 0.00358 0.000001000.00000 137 D63 -0.05929 0.05929 0.000001000.00000 138 D64 -0.00419 0.00419 0.000001000.00000 139 D65 0.02043 -0.02043 0.000001000.00000 140 D66 -0.03681 0.03681 0.000001000.00000 141 D67 0.01828 -0.01828 0.000001000.00000 142 D68 0.04291 -0.04291 0.000001000.00000 143 D69 0.06072 -0.06072 0.000001000.00000 144 D70 0.04727 -0.04727 0.000001000.00000 145 D71 0.05667 -0.05667 0.000001000.00000 146 D72 -0.02275 0.02275 0.000001000.00000 147 D73 -0.03620 0.03620 0.000001000.00000 148 D74 -0.02680 0.02680 0.000001000.00000 149 D75 0.00426 -0.00426 0.000001000.00000 150 D76 -0.00919 0.00919 0.000001000.00000 151 D77 0.00021 -0.00021 0.000001000.00000 152 D78 0.00693 -0.00693 0.000001000.00000 153 D79 0.00089 -0.00089 0.000001000.00000 154 D80 0.01262 -0.01262 0.000001000.00000 155 D81 0.00980 -0.00980 0.000001000.00000 156 D82 0.00377 -0.00377 0.000001000.00000 157 D83 0.01549 -0.01549 0.000001000.00000 158 D84 -0.00287 0.00287 0.000001000.00000 159 D85 -0.00890 0.00890 0.000001000.00000 160 D86 0.00283 -0.00283 0.000001000.00000 RFO step: Lambda0=2.351985888D-01 Lambda=-1.77796947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.02951218 RMS(Int)= 0.00047036 Iteration 2 RMS(Cart)= 0.00041498 RMS(Int)= 0.00027115 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00027115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47644 0.08682 0.00000 -0.01993 -0.02009 2.45635 R2 2.47609 0.08515 0.00000 -0.02003 -0.02025 2.45585 R3 2.03887 -0.00625 0.00000 -0.00042 -0.00042 2.03845 R4 2.92051 0.03229 0.00000 0.00451 0.00546 2.92596 R5 2.85638 -0.00747 0.00000 0.00006 0.00008 2.85647 R6 4.00209 -0.07715 0.00000 0.19967 0.19977 4.20186 R7 2.03840 -0.00658 0.00000 -0.00033 -0.00033 2.03807 R8 2.85743 -0.00625 0.00000 0.00055 0.00059 2.85802 R9 3.84847 -0.07342 0.00000 0.17217 0.17241 4.02087 R10 2.25288 0.01597 0.00000 0.00013 0.00013 2.25301 R11 2.25287 0.01576 0.00000 0.00009 0.00009 2.25296 R12 2.84197 -0.02018 0.00000 -0.00541 -0.00561 2.83635 R13 2.04018 -0.00005 0.00000 0.00017 0.00017 2.04035 R14 2.92049 -0.01443 0.00000 -0.00136 -0.00144 2.91905 R15 2.69228 -0.06871 0.00000 0.03218 0.03176 2.72404 R16 2.02289 -0.00114 0.00000 -0.00007 -0.00007 2.02282 R17 2.83869 -0.02231 0.00000 -0.00549 -0.00560 2.83308 R18 2.02270 -0.00138 0.00000 -0.00009 -0.00009 2.02261 R19 2.04106 0.00074 0.00000 0.00008 0.00008 2.04114 R20 2.91872 -0.01524 0.00000 -0.00139 -0.00146 2.91726 R21 2.04680 -0.00205 0.00000 -0.00016 -0.00016 2.04664 R22 2.04397 0.00012 0.00000 0.00003 0.00003 2.04400 R23 3.18690 -0.05399 0.00000 0.03732 0.03704 3.22394 R24 2.04682 -0.00205 0.00000 -0.00019 -0.00019 2.04664 R25 2.04360 -0.00031 0.00000 0.00001 0.00001 2.04361 A1 1.76866 0.03501 0.00000 -0.04009 -0.04063 1.72803 A2 1.87295 0.00149 0.00000 -0.01831 -0.01849 1.85447 A3 2.34730 -0.02656 0.00000 0.06563 0.06594 2.41324 A4 1.79815 0.01151 0.00000 -0.01694 -0.01725 1.78090 A5 1.73186 0.02974 0.00000 -0.01711 -0.01744 1.71442 A6 1.88938 -0.01015 0.00000 -0.00326 -0.00293 1.88645 A7 1.79391 -0.00711 0.00000 -0.01829 -0.01851 1.77540 A8 1.86826 0.00033 0.00000 -0.01929 -0.01952 1.84874 A9 1.72970 0.02623 0.00000 -0.01779 -0.01824 1.71146 A10 1.75324 0.00218 0.00000 -0.02406 -0.02378 1.72946 A11 2.34895 -0.02534 0.00000 0.06573 0.06611 2.41507 A12 1.85065 0.00737 0.00000 -0.01244 -0.01333 1.83732 A13 1.82972 -0.00323 0.00000 -0.01642 -0.01717 1.81255 A14 1.95796 -0.03927 0.00000 0.00579 0.00476 1.96273 A15 2.03763 0.04499 0.00000 -0.02070 -0.02094 2.01669 A16 2.25441 -0.00097 0.00000 0.00111 0.00097 2.25538 A17 1.95542 -0.04126 0.00000 0.00543 0.00434 1.95976 A18 2.03947 0.04558 0.00000 -0.02074 -0.02100 2.01847 A19 2.25723 0.00067 0.00000 0.00119 0.00100 2.25823 A20 1.84292 -0.00586 0.00000 -0.00533 -0.00545 1.83746 A21 1.87701 -0.00811 0.00000 -0.00005 0.00013 1.87714 A22 1.82781 0.00934 0.00000 -0.00612 -0.00633 1.82149 A23 1.93093 0.01324 0.00000 -0.00708 -0.00722 1.92372 A24 2.05958 -0.01189 0.00000 0.02521 0.02552 2.08510 A25 1.91335 0.00235 0.00000 -0.00820 -0.00830 1.90505 A26 1.96643 0.01048 0.00000 -0.00605 -0.00627 1.96016 A27 2.11064 -0.00268 0.00000 -0.00033 -0.00024 2.11040 A28 2.20594 -0.00781 0.00000 0.00623 0.00633 2.21227 A29 1.96290 0.00840 0.00000 -0.00658 -0.00671 1.95619 A30 2.20824 -0.00645 0.00000 0.00652 0.00657 2.21481 A31 2.11181 -0.00196 0.00000 -0.00011 -0.00006 2.11176 A32 1.91290 -0.00812 0.00000 0.00532 0.00496 1.91785 A33 1.74059 -0.00013 0.00000 -0.02466 -0.02453 1.71606 A34 1.87874 0.00687 0.00000 0.00258 0.00211 1.88086 A35 1.92697 0.01149 0.00000 -0.00691 -0.00703 1.91994 A36 2.06782 -0.00981 0.00000 0.02373 0.02392 2.09174 A37 1.90785 0.00113 0.00000 -0.00803 -0.00812 1.89973 A38 1.91180 0.00009 0.00000 0.00054 0.00065 1.91246 A39 1.90149 -0.00021 0.00000 -0.00044 -0.00041 1.90108 A40 1.86395 0.00465 0.00000 -0.00746 -0.00767 1.85628 A41 1.88937 0.00236 0.00000 -0.00050 -0.00055 1.88882 A42 1.96879 -0.00224 0.00000 0.00701 0.00692 1.97571 A43 1.92758 -0.00461 0.00000 0.00064 0.00082 1.92840 A44 1.86325 0.00503 0.00000 -0.00745 -0.00763 1.85562 A45 1.91566 0.00127 0.00000 0.00058 0.00063 1.91629 A46 1.89732 -0.00186 0.00000 -0.00059 -0.00053 1.89680 A47 1.96656 -0.00294 0.00000 0.00773 0.00768 1.97424 A48 1.93036 -0.00403 0.00000 -0.00002 0.00011 1.93047 A49 1.88972 0.00253 0.00000 -0.00049 -0.00053 1.88919 D1 0.69478 -0.01420 0.00000 0.07446 0.07374 0.76852 D2 -2.69520 0.00251 0.00000 0.02441 0.02421 -2.67099 D3 -0.69818 0.01347 0.00000 -0.07410 -0.07336 -0.77155 D4 2.68347 -0.00495 0.00000 -0.02115 -0.02101 2.66247 D5 -0.00258 -0.00027 0.00000 0.00138 0.00135 -0.00123 D6 2.48345 -0.01276 0.00000 0.05731 0.05716 2.54061 D7 -1.93131 -0.00928 0.00000 0.03050 0.03036 -1.90095 D8 -2.49125 0.01024 0.00000 -0.05564 -0.05556 -2.54681 D9 -0.00522 -0.00224 0.00000 0.00029 0.00024 -0.00497 D10 1.86321 0.00124 0.00000 -0.02651 -0.02656 1.83665 D11 1.92729 0.00900 0.00000 -0.02814 -0.02805 1.89925 D12 -1.86986 -0.00349 0.00000 0.02779 0.02776 -1.84210 D13 -0.00144 -0.00001 0.00000 0.00098 0.00096 -0.00048 D14 -1.76287 -0.03109 0.00000 0.04362 0.04374 -1.71913 D15 1.10092 -0.00320 0.00000 -0.02134 -0.02137 1.07955 D16 0.42938 -0.01320 0.00000 0.04971 0.04960 0.47898 D17 -2.99001 0.01469 0.00000 -0.01524 -0.01551 -3.00553 D18 2.37087 -0.01669 0.00000 0.03622 0.03686 2.40773 D19 -1.04852 0.01120 0.00000 -0.02874 -0.02825 -1.07677 D20 3.01140 -0.00215 0.00000 -0.01932 -0.01911 2.99228 D21 -1.20951 0.00623 0.00000 -0.03023 -0.03012 -1.23963 D22 0.82508 0.00977 0.00000 -0.04259 -0.04255 0.78252 D23 1.03134 -0.00511 0.00000 0.01035 0.01040 1.04174 D24 3.09362 0.00328 0.00000 -0.00056 -0.00061 3.09301 D25 -1.15498 0.00682 0.00000 -0.01292 -0.01304 -1.16802 D26 -0.79006 -0.03176 0.00000 0.03750 0.03761 -0.75245 D27 1.27222 -0.02337 0.00000 0.02659 0.02660 1.29882 D28 -2.97638 -0.01983 0.00000 0.01423 0.01417 -2.96221 D29 -0.41962 0.01697 0.00000 -0.05014 -0.04994 -0.46956 D30 3.00907 -0.00940 0.00000 0.01147 0.01187 3.02094 D31 1.76345 0.02956 0.00000 -0.04724 -0.04777 1.71568 D32 -1.09105 0.00318 0.00000 0.01437 0.01404 -1.07701 D33 -2.22510 0.00726 0.00000 -0.01537 -0.01587 -2.24097 D34 1.20359 -0.01912 0.00000 0.04623 0.04593 1.24953 D35 -1.07254 0.00609 0.00000 -0.01887 -0.01892 -1.09146 D36 -3.09514 -0.00379 0.00000 -0.00124 -0.00119 -3.09633 D37 1.19848 -0.00724 0.00000 0.01721 0.01728 1.21576 D38 -3.01496 0.00263 0.00000 0.01508 0.01457 -3.00039 D39 1.24562 -0.00725 0.00000 0.03271 0.03231 1.27793 D40 -0.74394 -0.01070 0.00000 0.05116 0.05077 -0.69317 D41 0.71528 0.03387 0.00000 -0.04937 -0.04917 0.66611 D42 -1.30732 0.02399 0.00000 -0.03173 -0.03144 -1.33876 D43 2.98630 0.02054 0.00000 -0.01328 -0.01297 2.97333 D44 -1.07505 -0.00651 0.00000 -0.00997 -0.00964 -1.08468 D45 2.08514 -0.00611 0.00000 -0.00138 -0.00120 2.08394 D46 -3.10088 -0.00025 0.00000 -0.00345 -0.00328 -3.10416 D47 0.05931 0.00014 0.00000 0.00514 0.00516 0.06446 D48 0.95950 -0.00582 0.00000 -0.00709 -0.00693 0.95257 D49 -2.16350 -0.00542 0.00000 0.00150 0.00150 -2.16199 D50 -1.00487 0.00103 0.00000 0.00474 0.00459 -1.00028 D51 -3.06861 -0.00175 0.00000 0.00529 0.00511 -3.06350 D52 1.13244 0.00121 0.00000 0.00897 0.00865 1.14108 D53 -3.04752 0.00836 0.00000 0.00168 0.00167 -3.04585 D54 1.17193 0.00558 0.00000 0.00223 0.00220 1.17413 D55 -0.91021 0.00854 0.00000 0.00591 0.00573 -0.90448 D56 1.00449 -0.00245 0.00000 -0.00224 -0.00221 1.00228 D57 -1.05925 -0.00523 0.00000 -0.00169 -0.00169 -1.06093 D58 -3.14139 -0.00227 0.00000 0.00199 0.00185 -3.13954 D59 -0.00637 -0.00085 0.00000 0.00217 0.00222 -0.00416 D60 -3.12494 -0.00006 0.00000 0.01072 0.01063 -3.11431 D61 3.11540 -0.00120 0.00000 -0.00708 -0.00692 3.10849 D62 -0.00316 -0.00040 0.00000 0.00147 0.00150 -0.00166 D63 1.21478 0.00129 0.00000 0.03010 0.02995 1.24473 D64 3.11539 0.00275 0.00000 0.00026 0.00010 3.11550 D65 -0.94944 0.00682 0.00000 0.00289 0.00264 -0.94680 D66 -1.94840 0.00047 0.00000 0.02219 0.02221 -1.92620 D67 -0.04779 0.00193 0.00000 -0.00765 -0.00764 -0.05543 D68 2.17057 0.00600 0.00000 -0.00502 -0.00511 2.16546 D69 -1.27926 0.00342 0.00000 -0.02993 -0.02978 -1.30904 D70 0.85717 0.00369 0.00000 -0.02482 -0.02482 0.83236 D71 2.92111 0.00638 0.00000 -0.02543 -0.02540 2.89571 D72 0.90171 -0.00918 0.00000 -0.00214 -0.00191 0.89981 D73 3.03815 -0.00890 0.00000 0.00297 0.00306 3.04121 D74 -1.18110 -0.00621 0.00000 0.00236 0.00247 -1.17863 D75 3.12911 -0.00015 0.00000 0.00075 0.00087 3.12998 D76 -1.01764 0.00013 0.00000 0.00587 0.00584 -1.01180 D77 1.04630 0.00282 0.00000 0.00525 0.00525 1.05155 D78 0.00615 0.00136 0.00000 -0.00177 -0.00181 0.00433 D79 -2.09801 -0.00179 0.00000 -0.00215 -0.00208 -2.10009 D80 2.06742 -0.00011 0.00000 -0.00686 -0.00684 2.06059 D81 2.10733 0.00322 0.00000 -0.00188 -0.00200 2.10533 D82 0.00317 0.00007 0.00000 -0.00226 -0.00227 0.00090 D83 -2.11458 0.00176 0.00000 -0.00697 -0.00703 -2.12161 D84 -2.05901 0.00140 0.00000 0.00278 0.00270 -2.05631 D85 2.12001 -0.00175 0.00000 0.00240 0.00244 2.12245 D86 0.00226 -0.00007 0.00000 -0.00232 -0.00232 -0.00005 Item Value Threshold Converged? Maximum Force 0.086824 0.000450 NO RMS Force 0.019305 0.000300 NO Maximum Displacement 0.101320 0.001800 NO RMS Displacement 0.029443 0.001200 NO Predicted change in Energy= 6.364786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.402347 -0.099933 0.131805 2 6 0 -0.370658 0.678127 0.986537 3 1 0 -0.041601 0.977025 1.969379 4 6 0 -0.360588 -0.870171 0.978405 5 1 0 -0.025951 -1.169073 1.959140 6 6 0 -1.556299 -1.085259 0.077647 7 6 0 -1.563512 0.891468 0.082962 8 8 0 -1.976901 -2.099120 -0.387780 9 8 0 -1.986752 1.903008 -0.385046 10 6 0 1.301009 1.386037 -0.297393 11 6 0 1.021356 0.819462 -1.658859 12 6 0 1.021536 -0.622034 -1.662258 13 6 0 1.307115 -1.188791 -0.304009 14 1 0 1.255865 2.464433 -0.325479 15 1 0 0.872893 1.461955 -2.502058 16 1 0 0.872132 -1.262695 -2.506542 17 1 0 1.273313 -2.267809 -0.339291 18 6 0 2.575755 0.951730 0.459228 19 1 0 2.569666 1.377826 1.454902 20 1 0 3.441835 1.331394 -0.065848 21 6 0 2.577266 -0.754305 0.458288 22 1 0 2.571031 -1.180042 1.454114 23 1 0 3.443152 -1.133876 -0.066744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.337457 0.000000 3 H 3.179565 1.078701 0.000000 4 C 2.340678 1.548352 2.120357 0.000000 5 H 3.182683 2.115875 2.146179 1.078501 0.000000 6 C 1.299845 2.311138 3.182133 1.512400 2.426727 7 C 1.299579 1.511577 2.425305 2.313486 3.182761 8 O 2.108961 3.490253 4.331772 2.447293 3.190490 9 O 2.109888 2.448128 3.191297 3.491981 4.333316 10 C 4.013373 2.223529 2.666111 3.078805 3.658053 11 C 3.971587 2.992624 3.784021 3.423418 4.259230 12 C 3.900541 3.262628 4.108046 2.990810 3.809331 13 C 3.890457 2.822378 3.417321 2.127755 2.626652 14 H 4.490835 2.749155 3.026908 3.928437 4.479386 15 H 4.483740 3.785644 4.589684 4.367369 5.256664 16 H 4.362924 4.184844 5.087743 3.717329 4.556055 17 H 4.293261 3.624776 4.193793 2.521775 2.859737 18 C 5.098499 3.005705 3.021878 3.494421 3.676468 19 H 5.353062 3.058504 2.691476 3.723833 3.671264 20 H 6.020152 4.008663 4.049945 4.516169 4.730587 21 C 5.033025 3.319815 3.484159 2.985789 3.033370 22 H 5.258291 3.510692 3.426993 2.986087 2.645655 23 H 5.939555 4.351770 4.554690 3.953520 4.017477 6 7 8 9 10 6 C 0.000000 7 C 1.976747 0.000000 8 O 1.192242 3.055503 0.000000 9 O 3.054360 1.192215 4.002141 0.000000 10 C 3.796336 2.931680 4.785309 3.329311 0.000000 11 C 3.645233 3.117799 4.373020 3.441712 1.500934 12 C 3.144373 3.466836 3.577247 4.130000 2.444036 13 C 2.890592 3.566192 3.408882 4.518335 2.574844 14 H 4.546547 3.254218 5.592913 3.291400 1.079706 15 H 4.363960 3.597757 5.027201 3.585225 2.247130 16 H 3.550605 4.156719 3.647704 4.763994 3.475638 17 H 3.094991 4.266955 3.254950 5.293943 3.654191 18 C 4.622640 4.156770 5.545428 4.736475 1.544693 19 H 4.998721 4.382000 6.012977 4.941879 2.163354 20 H 5.553571 5.026846 6.421430 5.467924 2.154005 21 C 4.164227 4.471631 4.823359 5.348157 2.604026 22 H 4.351839 4.823449 4.992090 5.801818 3.356411 23 H 5.001772 5.402880 5.514683 6.229594 3.315410 11 12 13 14 15 11 C 0.000000 12 C 1.441500 0.000000 13 C 2.439335 1.499203 0.000000 14 H 2.130452 3.371672 3.653646 0.000000 15 H 1.070431 2.251748 3.470795 2.426752 0.000000 16 H 2.253045 1.070319 2.246291 4.335409 2.724654 17 H 3.366895 2.126549 1.080124 4.732294 4.330015 18 C 2.630578 3.064805 2.602653 2.155491 3.453879 19 H 3.522009 4.014080 3.357875 2.465065 4.306234 20 H 2.942529 3.496034 3.311356 2.475813 3.542828 21 C 3.062664 2.633346 1.543748 3.566604 4.071897 22 H 4.011248 3.524782 2.165308 4.263661 5.051249 23 H 3.495062 2.944805 2.149875 4.218886 4.390367 16 17 18 19 20 16 H 0.000000 17 H 2.422432 0.000000 18 C 4.074531 3.563624 0.000000 19 H 5.054406 4.265010 1.083034 0.000000 20 H 4.392000 4.210881 1.081640 1.753716 0.000000 21 C 3.457769 2.151074 1.706036 2.353568 2.317830 22 H 4.310440 2.466498 2.352503 2.557868 3.062008 23 H 3.546739 2.463389 2.319219 3.063827 2.465271 21 22 23 21 C 0.000000 22 H 1.083033 0.000000 23 H 1.081430 1.753777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.416431 0.125433 -0.176795 2 6 0 0.342565 0.675619 -1.104201 3 1 0 0.011330 0.905111 -2.104807 4 6 0 0.477187 -0.865317 -1.035006 5 1 0 0.196270 -1.230980 -2.009963 6 6 0 1.665194 -0.932664 -0.101488 7 6 0 1.487580 1.034320 -0.184887 8 8 0 2.167191 -1.884142 0.412448 9 8 0 1.802661 2.098112 0.251516 10 6 0 -1.419151 1.270062 0.115256 11 6 0 -1.121386 0.783782 1.503662 12 6 0 -0.986795 -0.650148 1.564110 13 6 0 -1.184515 -1.291777 0.223652 14 1 0 -1.475798 2.348193 0.101579 15 1 0 -1.054521 1.468530 2.323705 16 1 0 -0.798981 -1.241787 2.436046 17 1 0 -1.050799 -2.360701 0.302318 18 6 0 -2.628627 0.689304 -0.650228 19 1 0 -2.637871 1.076505 -1.661639 20 1 0 -3.539113 1.004870 -0.158925 21 6 0 -2.470554 -1.008014 -0.581794 22 1 0 -2.399959 -1.468231 -1.559637 23 1 0 -3.309817 -1.447739 -0.060479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3211879 0.7514893 0.6260563 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 803.7223207936 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= 4.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004347 0.004483 -0.002923 Ang= 0.79 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) = -605.432599411 A.U. after 14 cycles NFock= 14 Conv=0.76D-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 8 -0.024307401 -0.000760396 -0.012233605 2 6 0.068624297 -0.056468894 -0.057558243 3 1 -0.021891287 0.033256443 -0.010465268 4 6 0.080912659 0.088167831 -0.070640475 5 1 -0.017750840 -0.033933349 -0.012254209 6 6 -0.013263313 -0.183974722 0.058536035 7 6 -0.014912131 0.184684064 0.061936904 8 8 0.025579189 -0.026159528 -0.020254514 9 8 0.024787771 0.025639101 -0.020416700 10 6 -0.035228882 0.005928373 0.000551169 11 6 0.016953944 -0.092208887 0.039546136 12 6 0.013869633 0.093197503 0.039671409 13 6 -0.038563155 -0.038543514 0.003450514 14 1 -0.010482434 0.000046617 0.007569690 15 1 -0.007239107 -0.002907754 0.000714616 16 1 -0.006789396 0.002763253 0.001081226 17 1 -0.002514730 -0.000833400 0.001577116 18 6 -0.017792278 -0.054941167 -0.004186790 19 1 -0.000081982 -0.006107087 0.000137636 20 1 0.000436603 -0.003829400 -0.002063403 21 6 -0.020013615 0.057028928 -0.002323553 22 1 0.000028662 0.006023453 0.000119747 23 1 -0.000362207 0.003932529 -0.002495436 ------------------------------------------------------------------- Cartesian Forces: Max 0.184684064 RMS 0.046017118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104769042 RMS 0.021759371 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 --- -0.02139 0.00372 0.00627 0.00980 0.01164 Eigenvalues --- 0.01295 0.01601 0.02073 0.02312 0.02732 Eigenvalues --- 0.03298 0.03478 0.03758 0.03824 0.04235 Eigenvalues --- 0.04709 0.04993 0.05228 0.05441 0.05853 Eigenvalues --- 0.06061 0.06726 0.07157 0.07194 0.07383 Eigenvalues --- 0.07585 0.09388 0.09466 0.10841 0.11257 Eigenvalues --- 0.12479 0.12717 0.14162 0.14460 0.15553 Eigenvalues --- 0.15989 0.16021 0.19196 0.19631 0.22983 Eigenvalues --- 0.23627 0.24772 0.25762 0.27176 0.27831 Eigenvalues --- 0.28218 0.29361 0.30621 0.35507 0.35509 Eigenvalues --- 0.35756 0.35779 0.35803 0.35804 0.36023 Eigenvalues --- 0.36024 0.37106 0.37107 0.40011 0.51597 Eigenvalues --- 0.54810 1.10184 1.103541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D17 D19 D4 1 0.42624 0.33450 0.26506 0.25307 -0.22942 D30 D2 D34 D68 D49 1 -0.22582 0.20493 -0.19008 0.15888 -0.14334 QST in optimization variable space. Eigenvectors 1 and 34 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.17348 -0.17348 -0.24303 0.14460 2 R2 0.17109 -0.17109 -0.00020 0.00372 3 R3 -0.01486 0.01486 -0.00031 0.00627 4 R4 0.06256 -0.06256 0.00012 0.00980 5 R5 -0.02821 0.02821 0.00006 0.01164 6 R6 -0.40544 0.40544 -0.00013 0.01295 7 R7 -0.01576 0.01576 0.00047 0.01601 8 R8 -0.02438 0.02438 0.00195 0.02073 9 R9 -0.39820 0.39820 -0.00491 0.02312 10 R10 0.01382 -0.01382 -0.00195 0.02732 11 R11 0.01368 -0.01368 0.00131 0.03298 12 R12 -0.06356 0.06356 -0.00446 0.03478 13 R13 -0.00025 0.00025 0.00031 0.03758 14 R14 -0.03578 0.03578 0.00220 0.03824 15 R15 -0.19174 0.19174 0.00069 0.04235 16 R16 -0.00263 0.00263 0.00124 0.04709 17 R17 -0.07196 0.07196 -0.00068 0.04993 18 R18 -0.00317 0.00317 -0.00083 0.05228 19 R19 0.00175 -0.00175 -0.00197 0.05441 20 R20 -0.04044 0.04044 0.00444 0.05853 21 R21 -0.00488 0.00488 0.00035 0.06061 22 R22 0.00027 -0.00027 -0.00359 0.06726 23 R23 -0.19580 0.19580 -0.00104 0.07157 24 R24 -0.00487 0.00487 0.00040 0.07194 25 R25 -0.00075 0.00075 -0.00149 0.07383 26 A1 0.19199 -0.19199 0.00363 0.07585 27 A2 0.03595 -0.03595 0.00050 0.09388 28 A3 -0.10151 0.10151 0.00634 0.09466 29 A4 0.00617 -0.00617 0.00494 0.10841 30 A5 0.09450 -0.09450 0.00521 0.11257 31 A6 -0.02086 0.02086 -0.01609 0.12479 32 A7 -0.01132 0.01132 -0.00034 0.12717 33 A8 0.02129 -0.02129 -0.00977 0.14162 34 A9 0.08689 -0.08689 -0.00470 -0.02139 35 A10 0.03805 -0.03805 -0.02761 0.15553 36 A11 -0.09668 0.09668 0.00005 0.15989 37 A12 -0.00560 0.00560 0.00718 0.16021 38 A13 0.00488 -0.00488 0.00076 0.19196 39 A14 -0.14818 0.14818 0.00124 0.19631 40 A15 0.17792 -0.17792 -0.01185 0.22983 41 A16 0.01751 -0.01751 -0.00001 0.23627 42 A17 -0.15478 0.15478 0.00618 0.24772 43 A18 0.18118 -0.18118 -0.00010 0.25762 44 A19 0.02441 -0.02441 -0.00154 0.27176 45 A20 -0.02420 0.02420 -0.00005 0.27831 46 A21 -0.04078 0.04078 -0.00040 0.28218 47 A22 -0.00779 0.00779 -0.01269 0.29361 48 A23 0.05188 -0.05188 -0.00034 0.30621 49 A24 -0.03326 0.03326 -0.00099 0.35507 50 A25 0.04277 -0.04277 -0.00008 0.35509 51 A26 0.04029 -0.04029 -0.00286 0.35756 52 A27 -0.00774 0.00774 -0.00007 0.35779 53 A28 -0.03168 0.03168 -0.00010 0.35803 54 A29 0.03008 -0.03008 -0.00002 0.35804 55 A30 -0.02511 0.02511 0.00027 0.36023 56 A31 -0.00418 0.00418 0.00009 0.36024 57 A32 -0.03733 0.03733 -0.00065 0.37106 58 A33 0.00767 -0.00767 -0.00009 0.37107 59 A34 -0.02200 0.02200 -0.01958 0.40011 60 A35 0.04231 -0.04231 0.04354 0.51597 61 A36 -0.01649 0.01649 0.00045 0.54810 62 A37 0.02934 -0.02934 0.01190 1.10184 63 A38 0.00104 -0.00104 0.00009 1.10354 64 A39 -0.00119 0.00119 0.000001000.00000 65 A40 0.02923 -0.02923 0.000001000.00000 66 A41 0.01688 -0.01688 0.000001000.00000 67 A42 -0.02699 0.02699 0.000001000.00000 68 A43 -0.01844 0.01844 0.000001000.00000 69 A44 0.02755 -0.02755 0.000001000.00000 70 A45 0.01073 -0.01073 0.000001000.00000 71 A46 -0.01195 0.01195 0.000001000.00000 72 A47 -0.03105 0.03105 0.000001000.00000 73 A48 -0.01283 0.01283 0.000001000.00000 74 A49 0.01777 -0.01777 0.000001000.00000 75 D1 -0.07194 0.07194 0.000001000.00000 76 D2 0.07023 -0.07023 0.000001000.00000 77 D3 0.06492 -0.06492 0.000001000.00000 78 D4 -0.09160 0.09160 0.000001000.00000 79 D5 -0.00158 0.00158 0.000001000.00000 80 D6 -0.04495 0.04495 0.000001000.00000 81 D7 -0.01479 0.01479 0.000001000.00000 82 D8 0.03116 -0.03116 0.000001000.00000 83 D9 -0.01220 0.01220 0.000001000.00000 84 D10 0.01795 -0.01795 0.000001000.00000 85 D11 0.01265 -0.01265 0.000001000.00000 86 D12 -0.03072 0.03072 0.000001000.00000 87 D13 -0.00056 0.00056 0.000001000.00000 88 D14 -0.18118 0.18118 0.000001000.00000 89 D15 0.02835 -0.02835 0.000001000.00000 90 D16 -0.07634 0.07634 0.000001000.00000 91 D17 0.13318 -0.13318 0.000001000.00000 92 D18 -0.07477 0.07477 0.000001000.00000 93 D19 0.13476 -0.13476 0.000001000.00000 94 D20 0.00684 -0.00684 0.000001000.00000 95 D21 0.03516 -0.03516 0.000001000.00000 96 D22 0.06221 -0.06221 0.000001000.00000 97 D23 -0.02832 0.02832 0.000001000.00000 98 D24 0.00000 0.00000 0.000001000.00000 99 D25 0.02705 -0.02705 0.000001000.00000 100 D26 -0.12105 0.12105 0.000001000.00000 101 D27 -0.09273 0.09273 0.000001000.00000 102 D28 -0.06568 0.06568 0.000001000.00000 103 D29 0.09817 -0.09817 0.000001000.00000 104 D30 -0.09601 0.09601 0.000001000.00000 105 D31 0.17109 -0.17109 0.000001000.00000 106 D32 -0.02309 0.02309 0.000001000.00000 107 D33 0.03297 -0.03297 0.000001000.00000 108 D34 -0.16120 0.16120 0.000001000.00000 109 D35 0.03413 -0.03413 0.000001000.00000 110 D36 -0.00427 0.00427 0.000001000.00000 111 D37 -0.03294 0.03294 0.000001000.00000 112 D38 -0.00032 0.00032 0.000001000.00000 113 D39 -0.03872 0.03872 0.000001000.00000 114 D40 -0.06739 0.06739 0.000001000.00000 115 D41 0.13717 -0.13717 0.000001000.00000 116 D42 0.09877 -0.09877 0.000001000.00000 117 D43 0.07010 -0.07010 0.000001000.00000 118 D44 0.00166 -0.00166 0.000001000.00000 119 D45 -0.03047 0.03047 0.000001000.00000 120 D46 0.03748 -0.03748 0.000001000.00000 121 D47 0.00536 -0.00536 0.000001000.00000 122 D48 -0.04668 0.04668 0.000001000.00000 123 D49 -0.07880 0.07880 0.000001000.00000 124 D50 0.00797 -0.00797 0.000001000.00000 125 D51 -0.01235 0.01235 0.000001000.00000 126 D52 -0.00618 0.00618 0.000001000.00000 127 D53 0.06431 -0.06431 0.000001000.00000 128 D54 0.04399 -0.04399 0.000001000.00000 129 D55 0.05015 -0.05015 0.000001000.00000 130 D56 -0.02380 0.02380 0.000001000.00000 131 D57 -0.04412 0.04412 0.000001000.00000 132 D58 -0.03796 0.03796 0.000001000.00000 133 D59 -0.01027 0.01027 0.000001000.00000 134 D60 -0.03936 0.03936 0.000001000.00000 135 D61 0.02468 -0.02468 0.000001000.00000 136 D62 -0.00441 0.00441 0.000001000.00000 137 D63 -0.02043 0.02043 0.000001000.00000 138 D64 -0.00905 0.00905 0.000001000.00000 139 D65 0.06123 -0.06123 0.000001000.00000 140 D66 0.00622 -0.00622 0.000001000.00000 141 D67 0.01760 -0.01760 0.000001000.00000 142 D68 0.08788 -0.08788 0.000001000.00000 143 D69 0.02454 -0.02454 0.000001000.00000 144 D70 0.01014 -0.01014 0.000001000.00000 145 D71 0.03077 -0.03077 0.000001000.00000 146 D72 -0.06290 0.06290 0.000001000.00000 147 D73 -0.07730 0.07730 0.000001000.00000 148 D74 -0.05668 0.05668 0.000001000.00000 149 D75 0.01300 -0.01300 0.000001000.00000 150 D76 -0.00140 0.00140 0.000001000.00000 151 D77 0.01922 -0.01922 0.000001000.00000 152 D78 0.01149 -0.01149 0.000001000.00000 153 D79 -0.00183 0.00183 0.000001000.00000 154 D80 0.00642 -0.00642 0.000001000.00000 155 D81 0.01636 -0.01636 0.000001000.00000 156 D82 0.00304 -0.00304 0.000001000.00000 157 D83 0.01129 -0.01129 0.000001000.00000 158 D84 0.00577 -0.00577 0.000001000.00000 159 D85 -0.00755 0.00755 0.000001000.00000 160 D86 0.00070 -0.00070 0.000001000.00000 RFO step: Lambda0=3.258597348D-01 Lambda=-1.34088619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.05378352 RMS(Int)= 0.00181118 Iteration 2 RMS(Cart)= 0.00141947 RMS(Int)= 0.00074843 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00074842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45635 0.10477 0.00000 -0.06257 -0.06265 2.39370 R2 2.45585 0.10307 0.00000 -0.06172 -0.06176 2.39409 R3 2.03845 -0.00700 0.00000 0.00606 0.00606 2.04451 R4 2.92596 0.03491 0.00000 -0.02230 -0.02241 2.90355 R5 2.85647 -0.00815 0.00000 0.01252 0.01264 2.86911 R6 4.20186 -0.07114 0.00000 0.11095 0.11086 4.31273 R7 2.03807 -0.00725 0.00000 0.00633 0.00633 2.04440 R8 2.85802 -0.00680 0.00000 0.01059 0.01048 2.86850 R9 4.02087 -0.06814 0.00000 0.12343 0.12344 4.14431 R10 2.25301 0.02113 0.00000 -0.00493 -0.00493 2.24808 R11 2.25296 0.02097 0.00000 -0.00486 -0.00486 2.24810 R12 2.83635 -0.02705 0.00000 0.03219 0.03241 2.86876 R13 2.04035 0.00029 0.00000 -0.00009 -0.00009 2.04026 R14 2.91905 -0.01622 0.00000 0.01509 0.01503 2.93408 R15 2.72404 -0.06871 0.00000 0.06422 0.06468 2.78872 R16 2.02282 -0.00130 0.00000 0.00107 0.00107 2.02389 R17 2.83308 -0.02928 0.00000 0.03454 0.03466 2.86774 R18 2.02261 -0.00156 0.00000 0.00129 0.00129 2.02390 R19 2.04114 0.00086 0.00000 -0.00075 -0.00075 2.04039 R20 2.91726 -0.01689 0.00000 0.01608 0.01599 2.93325 R21 2.04664 -0.00228 0.00000 0.00201 0.00201 2.04865 R22 2.04400 0.00001 0.00000 -0.00010 -0.00010 2.04390 R23 3.22394 -0.06001 0.00000 0.07026 0.06998 3.29392 R24 2.04664 -0.00226 0.00000 0.00202 0.00202 2.04865 R25 2.04361 -0.00046 0.00000 0.00031 0.00031 2.04391 A1 1.72803 0.03969 0.00000 -0.07496 -0.07329 1.65474 A2 1.85447 -0.00003 0.00000 -0.02303 -0.02320 1.83126 A3 2.41324 -0.03034 0.00000 0.01918 0.01741 2.43065 A4 1.78090 0.01353 0.00000 0.02112 0.02085 1.80174 A5 1.71442 0.03507 0.00000 -0.03522 -0.03436 1.68005 A6 1.88645 -0.01130 0.00000 0.00485 0.00498 1.89143 A7 1.77540 -0.00828 0.00000 0.01310 0.01227 1.78767 A8 1.84874 -0.00118 0.00000 -0.01283 -0.01276 1.83598 A9 1.71146 0.03159 0.00000 -0.03371 -0.03303 1.67843 A10 1.72946 0.00182 0.00000 -0.01392 -0.01399 1.71548 A11 2.41507 -0.02923 0.00000 0.01736 0.01592 2.43099 A12 1.83732 0.00913 0.00000 0.02373 0.02338 1.86070 A13 1.81255 -0.00249 0.00000 0.00352 0.00265 1.81520 A14 1.96273 -0.04583 0.00000 0.05786 0.05688 2.01960 A15 2.01669 0.05441 0.00000 -0.08118 -0.08427 1.93242 A16 2.25538 -0.00187 0.00000 -0.01850 -0.02220 2.23318 A17 1.95976 -0.04791 0.00000 0.06051 0.05942 2.01918 A18 2.01847 0.05505 0.00000 -0.08334 -0.08719 1.93128 A19 2.25823 -0.00007 0.00000 -0.02222 -0.02664 2.23158 A20 1.83746 -0.00716 0.00000 0.01940 0.01922 1.85669 A21 1.87714 -0.00874 0.00000 0.02936 0.02966 1.90680 A22 1.82149 0.01023 0.00000 0.01753 0.01762 1.83911 A23 1.92372 0.01535 0.00000 -0.02813 -0.02865 1.89507 A24 2.08510 -0.01314 0.00000 0.00234 0.00156 2.08666 A25 1.90505 0.00226 0.00000 -0.03038 -0.03106 1.87399 A26 1.96016 0.01167 0.00000 -0.01957 -0.01958 1.94058 A27 2.11040 -0.00290 0.00000 0.00480 0.00433 2.11473 A28 2.21227 -0.00879 0.00000 0.01359 0.01308 2.22535 A29 1.95619 0.00899 0.00000 -0.01617 -0.01623 1.93996 A30 2.21481 -0.00705 0.00000 0.01110 0.01069 2.22550 A31 2.11176 -0.00196 0.00000 0.00388 0.00350 2.11526 A32 1.91785 -0.00902 0.00000 0.02292 0.02279 1.94064 A33 1.71606 -0.00101 0.00000 0.00926 0.00952 1.72558 A34 1.88086 0.00815 0.00000 0.02440 0.02465 1.90551 A35 1.91994 0.01340 0.00000 -0.02238 -0.02270 1.89725 A36 2.09174 -0.01088 0.00000 -0.00786 -0.00905 2.08269 A37 1.89973 0.00116 0.00000 -0.02208 -0.02266 1.87708 A38 1.91246 0.00004 0.00000 0.00027 0.00037 1.91283 A39 1.90108 -0.00053 0.00000 -0.00064 -0.00060 1.90048 A40 1.85628 0.00566 0.00000 -0.01456 -0.01457 1.84171 A41 1.88882 0.00288 0.00000 -0.00992 -0.01001 1.87881 A42 1.97571 -0.00268 0.00000 0.01663 0.01662 1.99233 A43 1.92840 -0.00534 0.00000 0.00786 0.00782 1.93622 A44 1.85562 0.00633 0.00000 -0.01521 -0.01525 1.84037 A45 1.91629 0.00128 0.00000 -0.00454 -0.00442 1.91187 A46 1.89680 -0.00253 0.00000 0.00592 0.00598 1.90277 A47 1.97424 -0.00346 0.00000 0.01976 0.01977 1.99401 A48 1.93047 -0.00477 0.00000 0.00446 0.00443 1.93489 A49 1.88919 0.00312 0.00000 -0.01057 -0.01065 1.87854 D1 0.76852 -0.01634 0.00000 0.02749 0.02710 0.79562 D2 -2.67099 0.00273 0.00000 -0.09968 -0.09774 -2.76874 D3 -0.77155 0.01546 0.00000 -0.02139 -0.02082 -0.79237 D4 2.66247 -0.00536 0.00000 0.11828 0.11623 2.77870 D5 -0.00123 -0.00032 0.00000 0.00180 0.00203 0.00080 D6 2.54061 -0.01472 0.00000 -0.00934 -0.00876 2.53185 D7 -1.90095 -0.01045 0.00000 -0.01530 -0.01480 -1.91576 D8 -2.54681 0.01188 0.00000 0.01950 0.01865 -2.52816 D9 -0.00497 -0.00252 0.00000 0.00836 0.00786 0.00289 D10 1.83665 0.00175 0.00000 0.00239 0.00182 1.83847 D11 1.89925 0.01025 0.00000 0.01751 0.01727 1.91652 D12 -1.84210 -0.00415 0.00000 0.00637 0.00649 -1.83561 D13 -0.00048 0.00012 0.00000 0.00041 0.00044 -0.00004 D14 -1.71913 -0.03782 0.00000 0.09999 0.10005 -1.61908 D15 1.07955 -0.00368 0.00000 -0.07341 -0.07316 1.00639 D16 0.47898 -0.01572 0.00000 0.02509 0.02475 0.50373 D17 -3.00553 0.01843 0.00000 -0.14832 -0.14846 3.12920 D18 2.40773 -0.01980 0.00000 0.02350 0.02313 2.43086 D19 -1.07677 0.01434 0.00000 -0.14990 -0.15009 -1.22686 D20 2.99228 -0.00374 0.00000 -0.00216 -0.00228 2.99000 D21 -1.23963 0.00622 0.00000 -0.01097 -0.01103 -1.25066 D22 0.78252 0.00982 0.00000 -0.02430 -0.02451 0.75801 D23 1.04174 -0.00555 0.00000 0.01247 0.01257 1.05431 D24 3.09301 0.00441 0.00000 0.00367 0.00382 3.09683 D25 -1.16802 0.00801 0.00000 -0.00966 -0.00966 -1.17768 D26 -0.75245 -0.03739 0.00000 0.04448 0.04396 -0.70849 D27 1.29882 -0.02743 0.00000 0.03568 0.03521 1.33403 D28 -2.96221 -0.02383 0.00000 0.02234 0.02173 -2.94048 D29 -0.46956 0.02007 0.00000 -0.04077 -0.04064 -0.51020 D30 3.02094 -0.01254 0.00000 0.11850 0.11872 3.13965 D31 1.71568 0.03635 0.00000 -0.09673 -0.09686 1.61883 D32 -1.07701 0.00374 0.00000 0.06255 0.06250 -1.01451 D33 -2.24097 0.00979 0.00000 -0.01741 -0.01736 -2.25833 D34 1.24953 -0.02282 0.00000 0.14187 0.14200 1.39153 D35 -1.09146 0.00625 0.00000 -0.01421 -0.01448 -1.10594 D36 -3.09633 -0.00522 0.00000 -0.00115 -0.00132 -3.09765 D37 1.21576 -0.00848 0.00000 0.01195 0.01204 1.22780 D38 -3.00039 0.00445 0.00000 -0.00197 -0.00192 -3.00231 D39 1.27793 -0.00702 0.00000 0.01108 0.01124 1.28917 D40 -0.69317 -0.01027 0.00000 0.02418 0.02460 -0.66857 D41 0.66611 0.03944 0.00000 -0.05282 -0.05249 0.61362 D42 -1.33876 0.02797 0.00000 -0.03976 -0.03932 -1.37808 D43 2.97333 0.02471 0.00000 -0.02666 -0.02597 2.94736 D44 -1.08468 -0.00755 0.00000 -0.00516 -0.00553 -1.09022 D45 2.08394 -0.00702 0.00000 0.03870 0.03834 2.12228 D46 -3.10416 -0.00085 0.00000 -0.03644 -0.03639 -3.14055 D47 0.06446 -0.00031 0.00000 0.00742 0.00748 0.07194 D48 0.95257 -0.00761 0.00000 0.03379 0.03363 0.98620 D49 -2.16199 -0.00708 0.00000 0.07765 0.07750 -2.08449 D50 -1.00028 0.00094 0.00000 -0.00485 -0.00471 -1.00500 D51 -3.06350 -0.00226 0.00000 0.00736 0.00751 -3.05599 D52 1.14108 0.00118 0.00000 0.00650 0.00665 1.14773 D53 -3.04585 0.00990 0.00000 -0.04459 -0.04450 -3.09035 D54 1.17413 0.00670 0.00000 -0.03238 -0.03228 1.14184 D55 -0.90448 0.01014 0.00000 -0.03323 -0.03315 -0.93762 D56 1.00228 -0.00297 0.00000 0.02417 0.02393 1.02621 D57 -1.06093 -0.00617 0.00000 0.03638 0.03615 -1.02479 D58 -3.13954 -0.00272 0.00000 0.03553 0.03529 -3.10425 D59 -0.00416 -0.00079 0.00000 0.00842 0.00842 0.00427 D60 -3.11431 0.00004 0.00000 0.05220 0.05253 -3.06177 D61 3.10849 -0.00122 0.00000 -0.03876 -0.03911 3.06938 D62 -0.00166 -0.00039 0.00000 0.00503 0.00500 0.00334 D63 1.24473 0.00234 0.00000 -0.00002 0.00029 1.24502 D64 3.11550 0.00329 0.00000 0.01114 0.01112 3.12662 D65 -0.94680 0.00864 0.00000 -0.05042 -0.05019 -0.99699 D66 -1.92620 0.00145 0.00000 -0.04068 -0.04043 -1.96663 D67 -0.05543 0.00240 0.00000 -0.02952 -0.02960 -0.08503 D68 2.16546 0.00775 0.00000 -0.09108 -0.09091 2.07455 D69 -1.30904 0.00318 0.00000 0.00124 0.00109 -1.30795 D70 0.83236 0.00363 0.00000 0.01316 0.01309 0.84544 D71 2.89571 0.00665 0.00000 0.00125 0.00118 2.89689 D72 0.89981 -0.01081 0.00000 0.05048 0.05025 0.95005 D73 3.04121 -0.01036 0.00000 0.06240 0.06225 3.10345 D74 -1.17863 -0.00734 0.00000 0.05049 0.05033 -1.12829 D75 3.12998 0.00022 0.00000 -0.01070 -0.01057 3.11941 D76 -1.01180 0.00066 0.00000 0.00122 0.00143 -1.01037 D77 1.05155 0.00368 0.00000 -0.01069 -0.01048 1.04107 D78 0.00433 0.00152 0.00000 -0.01036 -0.01039 -0.00605 D79 -2.10009 -0.00224 0.00000 -0.00627 -0.00622 -2.10631 D80 2.06059 -0.00035 0.00000 -0.00976 -0.00979 2.05080 D81 2.10533 0.00378 0.00000 -0.00993 -0.01000 2.09532 D82 0.00090 0.00001 0.00000 -0.00584 -0.00583 -0.00493 D83 -2.12161 0.00190 0.00000 -0.00932 -0.00940 -2.13101 D84 -2.05631 0.00172 0.00000 -0.00534 -0.00533 -2.06163 D85 2.12245 -0.00205 0.00000 -0.00125 -0.00116 2.12129 D86 -0.00005 -0.00016 0.00000 -0.00473 -0.00473 -0.00478 Item Value Threshold Converged? Maximum Force 0.104769 0.000450 NO RMS Force 0.021759 0.000300 NO Maximum Displacement 0.227879 0.001800 NO RMS Displacement 0.053885 0.001200 NO Predicted change in Energy= 1.092536D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.460039 -0.102881 0.119710 2 6 0 -0.409019 0.667108 1.001921 3 1 0 -0.097651 0.946243 1.999748 4 6 0 -0.408083 -0.869386 1.002413 5 1 0 -0.097584 -1.152415 1.999349 6 6 0 -1.601637 -1.033473 0.079013 7 6 0 -1.605478 0.831636 0.081840 8 8 0 -2.095524 -2.045123 -0.305527 9 8 0 -2.107340 1.844388 -0.289270 10 6 0 1.318009 1.387025 -0.304798 11 6 0 1.059242 0.838761 -1.696569 12 6 0 1.065494 -0.636955 -1.698153 13 6 0 1.322939 -1.184942 -0.306618 14 1 0 1.303330 2.465565 -0.351722 15 1 0 0.964022 1.491294 -2.540467 16 1 0 0.978629 -1.288582 -2.543660 17 1 0 1.304144 -2.263622 -0.350321 18 6 0 2.608165 0.973522 0.453635 19 1 0 2.604257 1.413396 1.444476 20 1 0 3.466237 1.365205 -0.075632 21 6 0 2.614686 -0.769520 0.447153 22 1 0 2.618981 -1.218413 1.433941 23 1 0 3.473537 -1.149478 -0.089363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361750 0.000000 3 H 3.196260 1.081908 0.000000 4 C 2.361614 1.536494 2.094649 0.000000 5 H 3.196210 2.098218 2.098658 1.081849 0.000000 6 C 1.266694 2.272900 3.141731 1.517947 2.442133 7 C 1.266898 1.518266 2.442344 2.274793 3.144366 8 O 2.021386 3.451074 4.272477 2.437319 3.178230 9 O 2.020772 2.436690 3.175707 3.452606 4.272906 10 C 4.083341 2.282197 2.740313 3.127233 3.709684 11 C 4.070737 3.076866 3.874624 3.515012 4.354634 12 C 4.002405 3.341432 4.187349 3.085208 3.910239 13 C 3.957719 2.853426 3.446643 2.193074 2.708584 14 H 4.580623 2.828239 3.130575 3.985538 4.536505 15 H 4.619755 3.887549 4.694442 4.472972 5.359677 16 H 4.508200 4.280354 5.176425 3.830578 4.670729 17 H 4.365639 3.654129 4.217948 2.589498 2.953061 18 C 5.191998 3.081867 3.116512 3.577040 3.772256 19 H 5.449880 3.135703 2.797653 3.805352 3.767123 20 H 6.108534 4.082410 4.145363 4.600645 4.831643 21 C 5.128788 3.393296 3.565272 3.074966 3.148385 22 H 5.363587 3.593135 3.519370 3.077524 2.775567 23 H 6.028798 4.423248 4.637868 4.041955 4.137104 6 7 8 9 10 6 C 0.000000 7 C 1.865115 0.000000 8 O 1.189635 2.943796 0.000000 9 O 2.945073 1.189646 3.889563 0.000000 10 C 3.811884 3.000787 4.840645 3.455783 0.000000 11 C 3.706512 3.203673 4.494923 3.608188 1.518084 12 C 3.229417 3.529763 3.730198 4.267188 2.470161 13 C 2.953777 3.576746 3.525025 4.576457 2.571972 14 H 4.568111 3.364352 5.648066 3.467338 1.079660 15 H 4.451824 3.730144 5.182859 3.824374 2.265920 16 H 3.687990 4.250433 3.877113 4.941759 3.505218 17 H 3.184518 4.270044 3.406976 5.340196 3.650957 18 C 4.678761 4.232393 5.640322 4.852453 1.552646 19 H 5.053830 4.462856 6.091946 5.038926 2.171426 20 H 5.609004 5.102136 6.528122 5.598216 2.160528 21 C 4.240588 4.528458 4.937588 5.447235 2.626307 22 H 4.436627 4.886403 5.092717 5.889680 3.391763 23 H 5.079291 5.454403 5.644763 6.336355 3.335651 11 12 13 14 15 11 C 0.000000 12 C 1.475730 0.000000 13 C 2.469184 1.517543 0.000000 14 H 2.124778 3.390438 3.650838 0.000000 15 H 1.070995 2.291120 3.504446 2.419698 0.000000 16 H 2.291211 1.071002 2.265755 4.359316 2.779916 17 H 3.390743 2.125947 1.079729 4.729187 4.360254 18 C 2.653432 3.098977 2.624644 2.139483 3.454843 19 H 3.547315 4.055595 3.385183 2.454750 4.310013 20 H 2.949272 3.522043 3.339211 2.442373 3.514597 21 C 3.098631 2.649511 1.552210 3.581010 4.094123 22 H 4.057690 3.544211 2.170344 4.300143 5.086976 23 H 3.516394 2.941013 2.161834 4.224591 4.390815 16 17 18 19 20 16 H 0.000000 17 H 2.422271 0.000000 18 C 4.093443 3.581329 0.000000 19 H 5.084150 4.293256 1.084099 0.000000 20 H 4.395673 4.233023 1.081586 1.748160 0.000000 21 C 3.448343 2.141455 1.743066 2.399976 2.357009 22 H 4.303137 2.450480 2.401187 2.631872 3.109941 23 H 3.502497 2.452688 2.356024 3.110729 2.514731 21 22 23 21 C 0.000000 22 H 1.084101 0.000000 23 H 1.081593 1.747991 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.455444 0.115692 -0.102700 2 6 0 0.387089 0.664984 -1.101723 3 1 0 0.098270 0.877418 -2.122498 4 6 0 0.521298 -0.864333 -1.038568 5 1 0 0.282739 -1.211291 -2.035115 6 6 0 1.681244 -0.885945 -0.059680 7 6 0 1.521179 0.970567 -0.139647 8 8 0 2.244104 -1.834077 0.386935 9 8 0 1.914565 2.037460 0.209988 10 6 0 -1.454416 1.275668 0.100086 11 6 0 -1.212260 0.805452 1.523054 12 6 0 -1.088781 -0.663774 1.585538 13 6 0 -1.233229 -1.284489 0.208300 14 1 0 -1.536797 2.352177 0.102842 15 1 0 -1.213426 1.495112 2.342442 16 1 0 -0.983647 -1.272785 2.460237 17 1 0 -1.121664 -2.354734 0.297429 18 6 0 -2.667228 0.719955 -0.694255 19 1 0 -2.656777 1.120901 -1.701432 20 1 0 -3.579689 1.052700 -0.218312 21 6 0 -2.520732 -1.015172 -0.615812 22 1 0 -2.440472 -1.499367 -1.582450 23 1 0 -3.366441 -1.450211 -0.100681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3427201 0.7142578 0.6073407 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 798.9798335831 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= 4.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000554 0.007492 0.002480 Ang= 0.91 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) = -605.317411237 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.043290498 -0.000733222 0.002086956 2 6 0.067181696 -0.064911570 -0.057379970 3 1 -0.022441790 0.038489033 -0.013669223 4 6 0.081126516 0.093474338 -0.072095351 5 1 -0.018058851 -0.037696938 -0.015671470 6 6 -0.014121483 -0.257984439 0.070623781 7 6 -0.016400744 0.258583158 0.075450485 8 8 0.036960906 -0.063710681 -0.034988252 9 8 0.036170984 0.064081951 -0.035892872 10 6 -0.027557778 0.009782047 -0.014663658 11 6 0.020873777 -0.108586003 0.052946953 12 6 0.014379233 0.108250683 0.051928237 13 6 -0.028579633 -0.039775533 -0.013797045 14 1 -0.013516052 0.001691880 0.009246351 15 1 -0.009131106 -0.003360152 0.000985174 16 1 -0.009299807 0.002989124 0.001539993 17 1 -0.005095396 -0.001756447 0.003131626 18 6 -0.021550980 -0.062453814 -0.003669328 19 1 -0.001109136 -0.008412006 0.000321053 20 1 0.000184462 -0.005603790 -0.003291388 21 6 -0.024658734 0.063769661 0.000244269 22 1 -0.000571235 0.008758682 0.000722323 23 1 -0.001494352 0.005114038 -0.004108644 ------------------------------------------------------------------- Cartesian Forces: Max 0.258583158 RMS 0.058928448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165628441 RMS 0.031685425 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 --- -0.05079 -0.00215 0.00393 0.00643 0.01132 Eigenvalues --- 0.01294 0.01325 0.01655 0.02139 0.02582 Eigenvalues --- 0.02846 0.03358 0.03627 0.03938 0.04125 Eigenvalues --- 0.04394 0.04728 0.04968 0.05142 0.05398 Eigenvalues --- 0.05923 0.05980 0.06660 0.07049 0.07127 Eigenvalues --- 0.07307 0.07734 0.09368 0.09715 0.10992 Eigenvalues --- 0.11363 0.12714 0.13359 0.14310 0.15929 Eigenvalues --- 0.15949 0.19070 0.19583 0.20350 0.22637 Eigenvalues --- 0.24342 0.25772 0.27204 0.27497 0.28233 Eigenvalues --- 0.29833 0.30475 0.31097 0.35509 0.35510 Eigenvalues --- 0.35772 0.35779 0.35803 0.35804 0.36023 Eigenvalues --- 0.36028 0.37107 0.37107 0.40497 0.54161 Eigenvalues --- 0.59834 1.10354 1.115711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D34 D40 D22 1 0.61357 0.54925 0.14054 0.13786 -0.11171 D19 A3 A11 D6 D8 1 -0.11116 0.10949 0.10818 0.10396 -0.09617 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8996 Tangent TS vect // Eig F Eigenval 1 R1 0.01368 -0.02332 -0.02527 -0.00215 2 R2 0.01355 -0.02327 -0.08730 -0.05079 3 R3 0.00077 -0.00455 0.00152 0.00393 4 R4 0.00870 -0.04266 -0.00021 0.00643 5 R5 0.00559 -0.00651 -0.00744 0.01132 6 R6 -0.13436 0.22613 -0.00067 0.01294 7 R7 0.00045 -0.00338 0.00004 0.01325 8 R8 0.00326 -0.00270 0.00037 0.01655 9 R9 -0.08385 0.14877 -0.00195 0.02139 10 R10 0.00185 -0.01334 0.00718 0.02582 11 R11 0.00191 -0.01388 -0.01061 0.02846 12 R12 0.02663 -0.04550 0.00036 0.03358 13 R13 -0.00067 -0.00144 -0.00294 0.03627 14 R14 0.00339 -0.01336 -0.01394 0.03938 15 R15 -0.03032 0.00280 -0.02139 0.04125 16 R16 0.00012 -0.00010 0.00478 0.04394 17 R17 0.02270 -0.03914 0.00663 0.04728 18 R18 0.00015 -0.00040 -0.00344 0.04968 19 R19 -0.00020 -0.00083 -0.00041 0.05142 20 R20 0.00018 -0.00933 -0.00698 0.05398 21 R21 0.00032 -0.00115 -0.00520 0.05923 22 R22 0.00001 0.00051 0.01378 0.05980 23 R23 -0.01564 -0.01062 -0.01316 0.06660 24 R24 0.00036 -0.00146 -0.00150 0.07049 25 R25 0.00005 0.00041 -0.00434 0.07127 26 A1 -0.00353 -0.07848 -0.00235 0.07307 27 A2 -0.03935 0.02370 0.01124 0.07734 28 A3 -0.06414 0.05313 0.00149 0.09368 29 A4 0.08203 -0.04087 0.01234 0.09715 30 A5 0.00370 -0.02343 -0.01216 0.10992 31 A6 -0.01237 0.01059 0.01115 0.11363 32 A7 0.02531 -0.02233 0.00001 0.12714 33 A8 -0.02222 0.01313 -0.01834 0.13359 34 A9 -0.00210 -0.01785 0.01278 0.14310 35 A10 -0.00177 -0.00037 0.00164 0.15929 36 A11 -0.06268 0.05449 0.00334 0.15949 37 A12 0.07497 -0.04774 -0.00560 0.19070 38 A13 0.01503 -0.00976 -0.04400 0.19583 39 A14 -0.00521 0.04481 0.06248 0.20350 40 A15 -0.05930 -0.02494 -0.00094 0.22637 41 A16 -0.05740 0.06007 -0.04654 0.24342 42 A17 -0.00571 0.04736 0.00202 0.25772 43 A18 -0.06559 -0.02183 -0.01677 0.27204 44 A19 -0.06388 0.06710 -0.00213 0.27497 45 A20 0.03427 -0.04185 -0.00182 0.28233 46 A21 0.04874 -0.03318 -0.05040 0.29833 47 A22 0.05183 -0.03681 0.09857 0.30475 48 A23 -0.03246 0.03942 -0.16672 0.31097 49 A24 -0.03543 0.02078 -0.00531 0.35509 50 A25 -0.05406 0.04203 -0.00026 0.35510 51 A26 -0.01577 0.01873 -0.01469 0.35772 52 A27 0.00423 -0.00376 -0.00378 0.35779 53 A28 0.00341 -0.00254 -0.00068 0.35803 54 A29 -0.01832 0.02596 -0.00329 0.35804 55 A30 0.00419 -0.00502 0.00066 0.36023 56 A31 0.00633 -0.00651 0.00643 0.36028 57 A32 0.03096 -0.02669 -0.00159 0.37107 58 A33 0.03947 -0.03115 -0.00386 0.37107 59 A34 0.05868 -0.05095 -0.06422 0.40497 60 A35 -0.02458 0.03198 0.00019 0.54161 61 A36 -0.04979 0.03497 0.29472 0.59834 62 A37 -0.04278 0.03368 0.00057 1.10354 63 A38 0.00282 0.00047 0.10090 1.11571 64 A39 -0.00385 -0.00056 0.000001000.00000 65 A40 -0.01331 0.01577 0.000001000.00000 66 A41 -0.01207 0.00116 0.000001000.00000 67 A42 0.02321 -0.01194 0.000001000.00000 68 A43 0.00255 -0.00441 0.000001000.00000 69 A44 -0.01821 0.02277 0.000001000.00000 70 A45 -0.00065 -0.00469 0.000001000.00000 71 A46 0.00460 0.00026 0.000001000.00000 72 A47 0.02891 -0.02114 0.000001000.00000 73 A48 -0.00177 0.00242 0.000001000.00000 74 A49 -0.01318 0.00110 0.000001000.00000 75 D1 0.01847 0.01845 0.000001000.00000 76 D2 -0.24229 0.19449 0.000001000.00000 77 D3 -0.00570 -0.02869 0.000001000.00000 78 D4 0.27888 -0.22899 0.000001000.00000 79 D5 0.00452 -0.00778 0.000001000.00000 80 D6 -0.08393 0.05319 0.000001000.00000 81 D7 -0.06922 0.03995 0.000001000.00000 82 D8 0.10043 -0.06955 0.000001000.00000 83 D9 0.01198 -0.00858 0.000001000.00000 84 D10 0.02669 -0.02182 0.000001000.00000 85 D11 0.07441 -0.03898 0.000001000.00000 86 D12 -0.01404 0.02199 0.000001000.00000 87 D13 0.00067 0.00875 0.000001000.00000 88 D14 0.11235 -0.00803 0.000001000.00000 89 D15 -0.22608 0.20586 0.000001000.00000 90 D16 -0.00531 0.04474 0.000001000.00000 91 D17 -0.34375 0.25864 0.000001000.00000 92 D18 -0.01216 0.04489 0.000001000.00000 93 D19 -0.35060 0.25878 0.000001000.00000 94 D20 -0.00364 -0.00627 0.000001000.00000 95 D21 0.00157 0.00050 0.000001000.00000 96 D22 -0.01159 0.01472 0.000001000.00000 97 D23 0.00857 -0.01862 0.000001000.00000 98 D24 0.01378 -0.01185 0.000001000.00000 99 D25 0.00062 0.00237 0.000001000.00000 100 D26 -0.00155 0.01243 0.000001000.00000 101 D27 0.00366 0.01919 0.000001000.00000 102 D28 -0.00950 0.03341 0.000001000.00000 103 D29 -0.02074 -0.02590 0.000001000.00000 104 D30 0.28972 -0.21253 0.000001000.00000 105 D31 -0.11620 0.01796 0.000001000.00000 106 D32 0.19425 -0.16867 0.000001000.00000 107 D33 -0.02064 -0.01914 0.000001000.00000 108 D34 0.28981 -0.20577 0.000001000.00000 109 D35 -0.00826 0.00627 0.000001000.00000 110 D36 -0.01075 -0.00516 0.000001000.00000 111 D37 0.00091 -0.01283 0.000001000.00000 112 D38 -0.00282 0.00446 0.000001000.00000 113 D39 -0.00532 -0.00698 0.000001000.00000 114 D40 0.00634 -0.01465 0.000001000.00000 115 D41 -0.00816 -0.01432 0.000001000.00000 116 D42 -0.01065 -0.02575 0.000001000.00000 117 D43 0.00101 -0.03343 0.000001000.00000 118 D44 -0.01938 0.00538 0.000001000.00000 119 D45 0.09438 -0.16843 0.000001000.00000 120 D46 -0.07820 0.04651 0.000001000.00000 121 D47 0.03556 -0.12730 0.000001000.00000 122 D48 0.05383 -0.06367 0.000001000.00000 123 D49 0.16759 -0.23748 0.000001000.00000 124 D50 -0.00456 -0.03982 0.000001000.00000 125 D51 0.01061 -0.04116 0.000001000.00000 126 D52 0.01685 -0.04432 0.000001000.00000 127 D53 -0.06886 0.03165 0.000001000.00000 128 D54 -0.05369 0.03031 0.000001000.00000 129 D55 -0.04744 0.02715 0.000001000.00000 130 D56 0.05144 -0.07627 0.000001000.00000 131 D57 0.06661 -0.07761 0.000001000.00000 132 D58 0.07285 -0.08077 0.000001000.00000 133 D59 0.01577 0.00997 0.000001000.00000 134 D60 0.13461 -0.21034 0.000001000.00000 135 D61 -0.10698 0.19749 0.000001000.00000 136 D62 0.01186 -0.02281 0.000001000.00000 137 D63 -0.02109 0.00824 0.000001000.00000 138 D64 0.02747 -0.02466 0.000001000.00000 139 D65 -0.09304 0.07830 0.000001000.00000 140 D66 -0.13129 0.21246 0.000001000.00000 141 D67 -0.08273 0.17955 0.000001000.00000 142 D68 -0.20324 0.28251 0.000001000.00000 143 D69 0.03192 -0.05145 0.000001000.00000 144 D70 0.05525 -0.06569 0.000001000.00000 145 D71 0.04164 -0.06690 0.000001000.00000 146 D72 0.09131 -0.11025 0.000001000.00000 147 D73 0.11464 -0.12449 0.000001000.00000 148 D74 0.10104 -0.12571 0.000001000.00000 149 D75 -0.01905 -0.00918 0.000001000.00000 150 D76 0.00427 -0.02342 0.000001000.00000 151 D77 -0.00933 -0.02463 0.000001000.00000 152 D78 -0.02112 0.04823 0.000001000.00000 153 D79 -0.02473 0.05084 0.000001000.00000 154 D80 -0.02707 0.06292 0.000001000.00000 155 D81 -0.01312 0.05260 0.000001000.00000 156 D82 -0.01674 0.05521 0.000001000.00000 157 D83 -0.01908 0.06729 0.000001000.00000 158 D84 -0.01015 0.04205 0.000001000.00000 159 D85 -0.01377 0.04465 0.000001000.00000 160 D86 -0.01610 0.05674 0.000001000.00000 RFO step: Lambda0=2.422179375D-02 Lambda=-2.51563686D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.05474294 RMS(Int)= 0.00184587 Iteration 2 RMS(Cart)= 0.00156675 RMS(Int)= 0.00072519 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00072518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39370 0.16563 0.00000 0.04327 0.04313 2.43683 R2 2.39409 0.16339 0.00000 0.04243 0.04240 2.43649 R3 2.04451 -0.00914 0.00000 -0.00618 -0.00618 2.03833 R4 2.90355 0.06583 0.00000 -0.00357 -0.00327 2.90028 R5 2.86911 -0.01100 0.00000 -0.01013 -0.01006 2.85905 R6 4.31273 -0.07122 0.00000 -0.15237 -0.15248 4.16025 R7 2.04440 -0.00976 0.00000 -0.00602 -0.00602 2.03838 R8 2.86850 -0.00971 0.00000 -0.00716 -0.00720 2.86131 R9 4.14431 -0.06723 0.00000 -0.16449 -0.16429 3.98002 R10 2.24808 0.05014 0.00000 -0.00425 -0.00425 2.24383 R11 2.24810 0.05049 0.00000 -0.00460 -0.00460 2.24351 R12 2.86876 -0.03648 0.00000 -0.02787 -0.02779 2.84098 R13 2.04026 0.00147 0.00000 -0.00144 -0.00144 2.03882 R14 2.93408 -0.02158 0.00000 -0.01573 -0.01595 2.91813 R15 2.78872 -0.07661 0.00000 -0.08021 -0.07986 2.70886 R16 2.02389 -0.00201 0.00000 -0.00068 -0.00068 2.02321 R17 2.86774 -0.03959 0.00000 -0.02746 -0.02728 2.84046 R18 2.02390 -0.00228 0.00000 -0.00100 -0.00100 2.02290 R19 2.04039 0.00172 0.00000 -0.00007 -0.00007 2.04032 R20 2.93325 -0.02238 0.00000 -0.01502 -0.01510 2.91815 R21 2.04865 -0.00312 0.00000 -0.00184 -0.00184 2.04681 R22 2.04390 -0.00027 0.00000 0.00050 0.00050 2.04440 R23 3.29392 -0.07382 0.00000 -0.07921 -0.07974 3.21418 R24 2.04865 -0.00297 0.00000 -0.00202 -0.00202 2.04663 R25 2.04391 -0.00095 0.00000 0.00017 0.00017 2.04409 A1 1.65474 0.06393 0.00000 0.01607 0.01790 1.67264 A2 1.83126 -0.00558 0.00000 0.02789 0.02808 1.85935 A3 2.43065 -0.03539 0.00000 -0.03549 -0.03597 2.39468 A4 1.80174 0.01940 0.00000 -0.00112 -0.00163 1.80011 A5 1.68005 0.05178 0.00000 0.01654 0.01731 1.69736 A6 1.89143 -0.01635 0.00000 -0.00085 -0.00066 1.89077 A7 1.78767 -0.01483 0.00000 -0.00106 -0.00184 1.78583 A8 1.83598 -0.00703 0.00000 0.02174 0.02199 1.85797 A9 1.67843 0.04717 0.00000 0.01664 0.01701 1.69544 A10 1.71548 -0.00131 0.00000 0.02297 0.02325 1.73872 A11 2.43099 -0.03436 0.00000 -0.03347 -0.03392 2.39707 A12 1.86070 0.01340 0.00000 -0.00951 -0.01040 1.85030 A13 1.81520 -0.00510 0.00000 0.00689 0.00599 1.82119 A14 2.01960 -0.07630 0.00000 -0.01184 -0.01347 2.00613 A15 1.93242 0.09544 0.00000 0.03118 0.02824 1.96066 A16 2.23318 -0.00906 0.00000 0.03347 0.03080 2.26398 A17 2.01918 -0.07949 0.00000 -0.01244 -0.01440 2.00478 A18 1.93128 0.09691 0.00000 0.03390 0.03003 1.96131 A19 2.23158 -0.00676 0.00000 0.03922 0.03582 2.26740 A20 1.85669 -0.01050 0.00000 -0.01941 -0.01967 1.83701 A21 1.90680 -0.01211 0.00000 -0.02624 -0.02591 1.88090 A22 1.83911 0.01489 0.00000 -0.00893 -0.00937 1.82974 A23 1.89507 0.02062 0.00000 0.03300 0.03261 1.92768 A24 2.08666 -0.01503 0.00000 -0.01564 -0.01589 2.07077 A25 1.87399 0.00073 0.00000 0.03197 0.03170 1.90569 A26 1.94058 0.01423 0.00000 0.02082 0.02086 1.96144 A27 2.11473 -0.00354 0.00000 -0.00304 -0.00487 2.10985 A28 2.22535 -0.01083 0.00000 -0.01172 -0.01355 2.21179 A29 1.93996 0.01024 0.00000 0.02238 0.02220 1.96215 A30 2.22550 -0.00818 0.00000 -0.01193 -0.01415 2.21135 A31 2.11526 -0.00226 0.00000 -0.00366 -0.00590 2.10935 A32 1.94064 -0.01234 0.00000 -0.02282 -0.02331 1.91733 A33 1.72558 -0.00461 0.00000 0.00409 0.00441 1.72999 A34 1.90551 0.01283 0.00000 -0.02359 -0.02388 1.88163 A35 1.89725 0.01793 0.00000 0.02702 0.02687 1.92412 A36 2.08269 -0.01161 0.00000 -0.00469 -0.00575 2.07693 A37 1.87708 -0.00032 0.00000 0.02473 0.02450 1.90158 A38 1.91283 -0.00033 0.00000 -0.00066 -0.00058 1.91224 A39 1.90048 -0.00108 0.00000 0.00079 0.00093 1.90142 A40 1.84171 0.00774 0.00000 0.01677 0.01659 1.85830 A41 1.87881 0.00446 0.00000 0.00360 0.00349 1.88231 A42 1.99233 -0.00332 0.00000 -0.01448 -0.01449 1.97784 A43 1.93622 -0.00748 0.00000 -0.00545 -0.00544 1.93078 A44 1.84037 0.00886 0.00000 0.01966 0.01964 1.86001 A45 1.91187 0.00144 0.00000 -0.00086 -0.00065 1.91122 A46 1.90277 -0.00413 0.00000 -0.00080 -0.00091 1.90187 A47 1.99401 -0.00442 0.00000 -0.01999 -0.02009 1.97392 A48 1.93489 -0.00670 0.00000 -0.00114 -0.00113 1.93377 A49 1.87854 0.00480 0.00000 0.00372 0.00365 1.88219 D1 0.79562 -0.01378 0.00000 -0.03053 -0.03012 0.76550 D2 -2.76874 0.00580 0.00000 0.08503 0.08481 -2.68392 D3 -0.79237 0.01255 0.00000 0.02473 0.02453 -0.76784 D4 2.77870 -0.00852 0.00000 -0.10618 -0.10560 2.67310 D5 0.00080 -0.00049 0.00000 -0.00490 -0.00471 -0.00391 D6 2.53185 -0.01565 0.00000 -0.02161 -0.02113 2.51072 D7 -1.91576 -0.01256 0.00000 -0.00809 -0.00782 -1.92357 D8 -2.52816 0.01243 0.00000 0.01089 0.01037 -2.51779 D9 0.00289 -0.00274 0.00000 -0.00582 -0.00605 -0.00316 D10 1.83847 0.00036 0.00000 0.00771 0.00726 1.84573 D11 1.91652 0.01231 0.00000 0.00601 0.00596 1.92249 D12 -1.83561 -0.00286 0.00000 -0.01070 -0.01046 -1.84607 D13 -0.00004 0.00024 0.00000 0.00282 0.00286 0.00282 D14 -1.61908 -0.05478 0.00000 -0.05502 -0.05477 -1.67384 D15 1.00639 -0.00495 0.00000 0.09713 0.09788 1.10428 D16 0.50373 -0.02030 0.00000 -0.01251 -0.01279 0.49094 D17 3.12920 0.02952 0.00000 0.13964 0.13986 -3.01413 D18 2.43086 -0.02603 0.00000 -0.00904 -0.00904 2.42181 D19 -1.22686 0.02380 0.00000 0.14310 0.14361 -1.08325 D20 2.99000 -0.00832 0.00000 0.01059 0.01094 3.00094 D21 -1.25066 0.00406 0.00000 0.02550 0.02581 -1.22485 D22 0.75801 0.00691 0.00000 0.04566 0.04567 0.80368 D23 1.05431 -0.00452 0.00000 -0.01982 -0.01957 1.03473 D24 3.09683 0.00786 0.00000 -0.00490 -0.00470 3.09213 D25 -1.17768 0.01071 0.00000 0.01526 0.01516 -1.16252 D26 -0.70849 -0.05071 0.00000 -0.03724 -0.03759 -0.74609 D27 1.33403 -0.03833 0.00000 -0.02232 -0.02272 1.31131 D28 -2.94048 -0.03548 0.00000 -0.00216 -0.00287 -2.94334 D29 -0.51020 0.02671 0.00000 0.02536 0.02565 -0.48455 D30 3.13965 -0.02159 0.00000 -0.10976 -0.10969 3.02996 D31 1.61883 0.05288 0.00000 0.05885 0.05847 1.67730 D32 -1.01451 0.00458 0.00000 -0.07627 -0.07686 -1.09137 D33 -2.25833 0.01600 0.00000 -0.00418 -0.00442 -2.26275 D34 1.39153 -0.03230 0.00000 -0.13930 -0.13975 1.25177 D35 -1.10594 0.00445 0.00000 0.02264 0.02217 -1.08378 D36 -3.09765 -0.00921 0.00000 -0.00196 -0.00205 -3.09970 D37 1.22780 -0.01082 0.00000 -0.02372 -0.02343 1.20437 D38 -3.00231 0.00906 0.00000 -0.00665 -0.00721 -3.00952 D39 1.28917 -0.00460 0.00000 -0.03125 -0.03142 1.25775 D40 -0.66857 -0.00620 0.00000 -0.05301 -0.05280 -0.72137 D41 0.61362 0.05254 0.00000 0.04763 0.04779 0.66141 D42 -1.37808 0.03888 0.00000 0.02303 0.02358 -1.35451 D43 2.94736 0.03727 0.00000 0.00127 0.00220 2.94956 D44 -1.09022 -0.01266 0.00000 0.00675 0.00652 -1.08369 D45 2.12228 -0.01026 0.00000 -0.07761 -0.07800 2.04428 D46 -3.14055 -0.00334 0.00000 0.03107 0.03131 -3.10924 D47 0.07194 -0.00094 0.00000 -0.05328 -0.05321 0.01873 D48 0.98620 -0.01128 0.00000 -0.03095 -0.03078 0.95542 D49 -2.08449 -0.00888 0.00000 -0.11530 -0.11530 -2.19979 D50 -1.00500 0.00201 0.00000 -0.01701 -0.01683 -1.02183 D51 -3.05599 -0.00255 0.00000 -0.02143 -0.02125 -3.07724 D52 1.14773 0.00255 0.00000 -0.02460 -0.02450 1.12323 D53 -3.09035 0.01336 0.00000 0.02565 0.02556 -3.06479 D54 1.14184 0.00880 0.00000 0.02124 0.02114 1.16298 D55 -0.93762 0.01389 0.00000 0.01807 0.01789 -0.91974 D56 1.02621 -0.00429 0.00000 -0.03662 -0.03669 0.98951 D57 -1.02479 -0.00885 0.00000 -0.04104 -0.04112 -1.06590 D58 -3.10425 -0.00375 0.00000 -0.04421 -0.04437 3.13456 D59 0.00427 -0.00112 0.00000 0.00035 0.00042 0.00469 D60 -3.06177 0.00179 0.00000 -0.10337 -0.10276 3.11865 D61 3.06938 -0.00323 0.00000 0.09192 0.09149 -3.12232 D62 0.00334 -0.00032 0.00000 -0.01180 -0.01169 -0.00836 D63 1.24502 0.00825 0.00000 -0.01922 -0.01887 1.22615 D64 3.12662 0.00615 0.00000 -0.01143 -0.01152 3.11510 D65 -0.99699 0.01279 0.00000 0.04360 0.04346 -0.95353 D66 -1.96663 0.00521 0.00000 0.07644 0.07699 -1.88964 D67 -0.08503 0.00311 0.00000 0.08423 0.08434 -0.00069 D68 2.07455 0.00975 0.00000 0.13926 0.13932 2.21387 D69 -1.30795 0.00111 0.00000 0.00315 0.00301 -1.30494 D70 0.84544 0.00199 0.00000 -0.00942 -0.00961 0.83583 D71 2.89689 0.00621 0.00000 -0.00589 -0.00611 2.89078 D72 0.95005 -0.01456 0.00000 -0.05843 -0.05817 0.89189 D73 3.10345 -0.01368 0.00000 -0.07100 -0.07079 3.03266 D74 -1.12829 -0.00945 0.00000 -0.06747 -0.06729 -1.19558 D75 3.11941 0.00099 0.00000 -0.00260 -0.00239 3.11702 D76 -1.01037 0.00187 0.00000 -0.01517 -0.01502 -1.02539 D77 1.04107 0.00609 0.00000 -0.01164 -0.01151 1.02956 D78 -0.00605 0.00209 0.00000 0.02391 0.02403 0.01798 D79 -2.10631 -0.00318 0.00000 0.02320 0.02339 -2.08292 D80 2.05080 -0.00114 0.00000 0.03372 0.03384 2.08464 D81 2.09532 0.00503 0.00000 0.02607 0.02600 2.12133 D82 -0.00493 -0.00024 0.00000 0.02536 0.02536 0.02043 D83 -2.13101 0.00179 0.00000 0.03588 0.03581 -2.09520 D84 -2.06163 0.00275 0.00000 0.01608 0.01612 -2.04551 D85 2.12129 -0.00252 0.00000 0.01537 0.01549 2.13678 D86 -0.00478 -0.00049 0.00000 0.02589 0.02593 0.02115 Item Value Threshold Converged? Maximum Force 0.165628 0.000450 NO RMS Force 0.031685 0.000300 NO Maximum Displacement 0.245930 0.001800 NO RMS Displacement 0.055098 0.001200 NO Predicted change in Energy=-9.903494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.413968 -0.098577 0.114201 2 6 0 -0.352892 0.671977 0.980258 3 1 0 -0.049620 0.973019 1.970644 4 6 0 -0.342896 -0.862705 0.968031 5 1 0 -0.031642 -1.174061 1.952763 6 6 0 -1.546500 -1.051628 0.068997 7 6 0 -1.554881 0.862292 0.081370 8 8 0 -1.992486 -2.045778 -0.402859 9 8 0 -2.005234 1.855315 -0.388271 10 6 0 1.299477 1.385352 -0.287580 11 6 0 1.025794 0.815605 -1.651631 12 6 0 1.034892 -0.617828 -1.656332 13 6 0 1.309332 -1.193914 -0.295397 14 1 0 1.253369 2.462963 -0.313016 15 1 0 0.838299 1.457408 -2.487809 16 1 0 0.848488 -1.256034 -2.495298 17 1 0 1.281882 -2.272571 -0.333841 18 6 0 2.582586 0.949592 0.452906 19 1 0 2.594083 1.384061 1.445006 20 1 0 3.442999 1.326192 -0.083997 21 6 0 2.579778 -0.751249 0.462643 22 1 0 2.569530 -1.170389 1.461229 23 1 0 3.448925 -1.139685 -0.050916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364708 0.000000 3 H 3.191370 1.078640 0.000000 4 C 2.366909 1.534763 2.112137 0.000000 5 H 3.195693 2.111119 2.147230 1.078665 0.000000 6 C 1.289516 2.286025 3.155330 1.514139 2.420405 7 C 1.289332 1.512944 2.418146 2.287070 3.157389 8 O 2.058299 3.462293 4.303647 2.449520 3.186496 9 O 2.058454 2.450183 3.188629 3.462738 4.307276 10 C 4.019098 2.201509 2.662641 3.054129 3.652616 11 C 3.973142 2.974600 3.781821 3.398921 4.250717 12 C 3.911400 3.246714 4.106326 2.974146 3.804268 13 C 3.902627 2.805678 3.417205 2.106135 2.617790 14 H 4.493702 2.731348 3.022055 3.905023 4.473583 15 H 4.446211 3.750111 4.571744 4.326775 5.234511 16 H 4.335068 4.152112 5.071480 3.683579 4.535040 17 H 4.311184 3.615205 4.197309 2.514458 2.856681 18 C 5.116535 2.995363 3.038517 3.479686 3.686958 19 H 5.389789 3.067199 2.726612 3.728445 3.700842 20 H 6.031029 3.996176 4.067514 4.497891 4.740546 21 C 5.048257 3.300614 3.487248 2.968142 3.036238 22 H 5.272430 3.488007 3.422520 2.969871 2.647208 23 H 5.956903 4.335810 4.559610 3.936100 4.016249 6 7 8 9 10 6 C 0.000000 7 C 1.913979 0.000000 8 O 1.187386 2.980411 0.000000 9 O 2.978229 1.187213 3.901141 0.000000 10 C 3.763722 2.925248 4.756360 3.339478 0.000000 11 C 3.614390 3.108915 4.342459 3.444445 1.503379 12 C 3.135048 3.452142 3.574248 4.119075 2.440536 13 C 2.882500 3.545934 3.411630 4.504749 2.579296 14 H 4.509717 3.256371 5.556292 3.315628 1.078897 15 H 4.303463 3.561201 4.963132 3.556975 2.249197 16 H 3.514735 4.111290 3.615678 4.718451 3.471934 17 H 3.106884 4.248175 3.282938 5.277076 3.658257 18 C 4.604522 4.155032 5.534967 4.751421 1.544207 19 H 4.997040 4.398368 6.017891 4.973600 2.162836 20 H 5.529243 5.022086 6.404400 5.482316 2.153980 21 C 4.155883 4.454693 4.830165 5.342337 2.601359 22 H 4.346736 4.800684 5.005309 5.788263 3.347115 23 H 4.997640 5.391056 5.527551 6.231507 3.324447 11 12 13 14 15 11 C 0.000000 12 C 1.433469 0.000000 13 C 2.440887 1.503109 0.000000 14 H 2.134823 3.368012 3.657347 0.000000 15 H 1.070635 2.244239 3.472471 2.431696 0.000000 16 H 2.243858 1.070475 2.248511 4.330960 2.713472 17 H 3.367340 2.132642 1.079691 4.735665 4.330022 18 C 2.621189 3.049762 2.603027 2.154936 3.456620 19 H 3.517362 4.007111 3.365344 2.460119 4.307573 20 H 2.925928 3.471373 3.308800 2.477736 3.546828 21 C 3.056150 2.625744 1.544219 3.562606 4.076283 22 H 4.002148 3.518469 2.162033 4.252231 5.049493 23 H 3.501001 2.945718 2.154199 4.227084 4.415734 16 17 18 19 20 16 H 0.000000 17 H 2.427565 0.000000 18 C 4.069863 3.562742 0.000000 19 H 5.054028 4.272835 1.083124 0.000000 20 H 4.383349 4.205228 1.081851 1.749817 0.000000 21 C 3.464331 2.152520 1.700871 2.350487 2.315108 22 H 4.315487 2.468829 2.347595 2.554619 3.063264 23 H 3.570828 2.461616 2.317209 3.055787 2.466106 21 22 23 21 C 0.000000 22 H 1.083032 0.000000 23 H 1.081685 1.749532 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.428135 0.114723 -0.176164 2 6 0 0.323341 0.665307 -1.102740 3 1 0 0.012967 0.900389 -2.108656 4 6 0 0.448817 -0.862597 -1.030215 5 1 0 0.184520 -1.237536 -2.006477 6 6 0 1.647621 -0.909383 -0.106473 7 6 0 1.487017 0.995831 -0.194108 8 8 0 2.170957 -1.841268 0.410822 9 8 0 1.839090 2.042096 0.242754 10 6 0 -1.408721 1.276264 0.111068 11 6 0 -1.110955 0.785268 1.500460 12 6 0 -0.993396 -0.642068 1.561490 13 6 0 -1.190689 -1.291476 0.220341 14 1 0 -1.458524 2.353887 0.094722 15 1 0 -0.996382 1.472452 2.313424 16 1 0 -0.766815 -1.228878 2.427650 17 1 0 -1.068714 -2.361169 0.301657 18 6 0 -2.634411 0.700229 -0.630850 19 1 0 -2.665965 1.094027 -1.639356 20 1 0 -3.534501 1.018801 -0.122173 21 6 0 -2.481092 -0.992747 -0.573531 22 1 0 -2.415416 -1.446861 -1.554564 23 1 0 -3.321826 -1.437283 -0.058171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3535053 0.7494372 0.6301196 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 807.1871529531 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= 4.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000018 -0.009527 0.000093 Ang= -1.09 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) = -605.413674205 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022541680 -0.000855170 0.008196524 2 6 0.067492954 -0.048332033 -0.058520832 3 1 -0.022003355 0.033250483 -0.010477680 4 6 0.080525070 0.079721877 -0.071965740 5 1 -0.018017839 -0.033403206 -0.012583378 6 6 -0.018031847 -0.209320252 0.055723137 7 6 -0.020185805 0.209351963 0.059928704 8 8 0.032292017 -0.051858185 -0.027798497 9 8 0.031372933 0.052100560 -0.027518123 10 6 -0.034925366 0.003347048 0.001501734 11 6 0.014037144 -0.088068792 0.039177744 12 6 0.008345497 0.087950842 0.039183346 13 6 -0.037398998 -0.034276509 0.003572981 14 1 -0.010790925 0.000369668 0.007363252 15 1 -0.005138010 -0.003198291 0.000565502 16 1 -0.004556314 0.002839846 0.000813304 17 1 -0.002831996 -0.000875792 0.001433491 18 6 -0.017492922 -0.052874194 -0.002800196 19 1 -0.000419251 -0.006520276 0.000549698 20 1 0.000169046 -0.004126937 -0.002459994 21 6 -0.019246235 0.054295239 -0.001374095 22 1 0.000128105 0.006330813 0.000608951 23 1 -0.000782222 0.004151297 -0.003119833 ------------------------------------------------------------------- Cartesian Forces: Max 0.209351963 RMS 0.049004928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130098907 RMS 0.026422863 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 --- -0.04125 -0.02195 0.00485 0.00675 0.01150 Eigenvalues --- 0.01296 0.01568 0.01795 0.02086 0.02627 Eigenvalues --- 0.02892 0.03329 0.03798 0.03811 0.03986 Eigenvalues --- 0.04263 0.04770 0.04970 0.05117 0.05416 Eigenvalues --- 0.05973 0.06018 0.06844 0.07204 0.07248 Eigenvalues --- 0.07419 0.07628 0.09349 0.09699 0.10869 Eigenvalues --- 0.11148 0.12723 0.13033 0.14400 0.15992 Eigenvalues --- 0.16000 0.19180 0.19531 0.21026 0.23621 Eigenvalues --- 0.24452 0.25752 0.27173 0.27610 0.28193 Eigenvalues --- 0.29829 0.30532 0.35488 0.35509 0.35734 Eigenvalues --- 0.35779 0.35802 0.35804 0.35897 0.36025 Eigenvalues --- 0.36034 0.37107 0.37107 0.40328 0.54434 Eigenvalues --- 0.65549 1.10354 1.140521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D67 R6 D66 D47 D61 1 0.25776 0.23320 0.23195 -0.22994 0.22378 D68 D14 D45 D60 D31 1 0.21792 0.20429 -0.20336 -0.19181 -0.18703 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7589 Tangent TS vect // Eig F Eigenval 1 R1 0.10959 0.00053 -0.10381 -0.02195 2 R2 0.10778 0.00033 -0.03881 -0.04125 3 R3 -0.01306 -0.00605 0.00206 0.00485 4 R4 -0.00224 -0.02094 -0.00311 0.00675 5 R5 -0.01876 -0.00370 0.00040 0.01150 6 R6 -0.45773 0.61700 -0.00062 0.01296 7 R7 -0.01290 -0.00509 0.00011 0.01568 8 R8 -0.01374 -0.00233 0.00372 0.01795 9 R9 -0.44719 0.52556 -0.00444 0.02086 10 R10 -0.00818 -0.00037 0.01251 0.02627 11 R11 -0.00891 -0.00046 -0.01996 0.02892 12 R12 -0.04477 -0.06984 0.00295 0.03329 13 R13 -0.00356 0.00272 -0.01135 0.03798 14 R14 -0.03311 -0.01023 0.00699 0.03811 15 R15 -0.20213 0.06428 -0.03849 0.03986 16 R16 -0.00142 -0.00101 0.01091 0.04263 17 R17 -0.04573 -0.07299 0.00112 0.04770 18 R18 -0.00209 -0.00148 -0.00241 0.04970 19 R19 -0.00028 0.00145 -0.00334 0.05117 20 R20 -0.03278 -0.01359 -0.01163 0.05416 21 R21 -0.00384 -0.00215 -0.01153 0.05973 22 R22 0.00111 -0.00073 -0.01635 0.06018 23 R23 -0.19456 0.05419 -0.01548 0.06844 24 R24 -0.00420 -0.00245 0.00322 0.07204 25 R25 0.00041 -0.00084 -0.00217 0.07248 26 A1 0.04806 -0.01678 -0.00626 0.07419 27 A2 0.04227 -0.02427 -0.01942 0.07628 28 A3 -0.13350 0.13776 0.00008 0.09349 29 A4 0.04982 -0.07655 0.00721 0.09699 30 A5 0.04559 0.00009 -0.01086 0.10869 31 A6 -0.00803 -0.01020 0.02233 0.11148 32 A7 0.01528 -0.04370 0.00078 0.12723 33 A8 0.03912 -0.03869 -0.01005 0.13033 34 A9 0.04113 -0.00190 -0.00903 0.14400 35 A10 0.05602 -0.05426 0.00295 0.15992 36 A11 -0.12836 0.13938 0.00500 0.16000 37 A12 0.02447 -0.05868 -0.00441 0.19180 38 A13 0.02538 -0.03762 -0.03417 0.19531 39 A14 -0.03350 0.00132 0.05926 0.21026 40 A15 0.03299 -0.01084 -0.00166 0.23621 41 A16 0.03434 0.02620 -0.01873 0.24452 42 A17 -0.03584 -0.00191 0.00287 0.25752 43 A18 0.03322 -0.01164 -0.01316 0.27173 44 A19 0.04155 0.02795 0.00023 0.27610 45 A20 -0.02152 -0.02189 -0.00183 0.28193 46 A21 -0.02647 -0.00902 -0.07816 0.29829 47 A22 0.01100 -0.04923 0.00986 0.30532 48 A23 0.05418 -0.00025 -0.02702 0.35488 49 A24 -0.06188 0.06676 -0.00091 0.35509 50 A25 0.03936 0.00326 -0.05145 0.35734 51 A26 0.03828 0.00486 -0.00253 0.35779 52 A27 -0.00937 -0.00418 0.00417 0.35802 53 A28 -0.03050 0.00002 -0.00052 0.35804 54 A29 0.03941 -0.00555 0.06948 0.35897 55 A30 -0.03204 0.00700 0.00297 0.36025 56 A31 -0.01105 0.00056 -0.02031 0.36034 57 A32 -0.03452 0.00511 -0.00149 0.37107 58 A33 0.03964 -0.08487 -0.00255 0.37107 59 A34 -0.01832 -0.01220 -0.05506 0.40328 60 A35 0.04651 0.00084 -0.00018 0.54434 61 A36 -0.04897 0.06013 0.24572 0.65549 62 A37 0.03030 0.00428 0.00021 1.10354 63 A38 0.00041 0.00057 0.10683 1.14052 64 A39 -0.00012 -0.00243 0.000001000.00000 65 A40 0.03001 -0.00608 0.000001000.00000 66 A41 0.00025 0.01276 0.000001000.00000 67 A42 -0.01932 0.00279 0.000001000.00000 68 A43 -0.01057 -0.00810 0.000001000.00000 69 A44 0.03420 -0.00766 0.000001000.00000 70 A45 -0.00174 0.01099 0.000001000.00000 71 A46 0.00056 -0.01653 0.000001000.00000 72 A47 -0.02836 0.01001 0.000001000.00000 73 A48 -0.00382 -0.01267 0.000001000.00000 74 A49 0.00000 0.01468 0.000001000.00000 75 D1 -0.07593 0.01555 0.000001000.00000 76 D2 0.02688 0.06794 0.000001000.00000 77 D3 0.07148 -0.02036 0.000001000.00000 78 D4 -0.04998 -0.06765 0.000001000.00000 79 D5 -0.00742 0.00184 0.000001000.00000 80 D6 -0.11109 0.14570 0.000001000.00000 81 D7 -0.06622 0.09685 0.000001000.00000 82 D8 0.09748 -0.15061 0.000001000.00000 83 D9 -0.00619 -0.00676 0.000001000.00000 84 D10 0.03869 -0.05560 0.000001000.00000 85 D11 0.06552 -0.10129 0.000001000.00000 86 D12 -0.03814 0.04257 0.000001000.00000 87 D13 0.00673 -0.00628 0.000001000.00000 88 D14 -0.06364 -0.05862 0.000001000.00000 89 D15 0.07804 -0.01104 0.000001000.00000 90 D16 -0.04563 0.02149 0.000001000.00000 91 D17 0.09605 0.06907 0.000001000.00000 92 D18 -0.03787 0.00131 0.000001000.00000 93 D19 0.10381 0.04888 0.000001000.00000 94 D20 0.02642 -0.05224 0.000001000.00000 95 D21 0.06538 -0.06794 0.000001000.00000 96 D22 0.10377 -0.09230 0.000001000.00000 97 D23 -0.04069 0.01398 0.000001000.00000 98 D24 -0.00173 -0.00172 0.000001000.00000 99 D25 0.03666 -0.02609 0.000001000.00000 100 D26 -0.09408 0.03371 0.000001000.00000 101 D27 -0.05512 0.01801 0.000001000.00000 102 D28 -0.01673 -0.00635 0.000001000.00000 103 D29 0.05797 -0.00803 0.000001000.00000 104 D30 -0.06268 -0.06224 0.000001000.00000 105 D31 0.06954 0.04542 0.000001000.00000 106 D32 -0.05111 -0.00879 0.000001000.00000 107 D33 -0.01719 0.05623 0.000001000.00000 108 D34 -0.13784 0.00202 0.000001000.00000 109 D35 0.04791 -0.02910 0.000001000.00000 110 D36 -0.01096 0.00863 0.000001000.00000 111 D37 -0.05506 0.04337 0.000001000.00000 112 D38 -0.02201 0.04953 0.000001000.00000 113 D39 -0.08088 0.08726 0.000001000.00000 114 D40 -0.12498 0.12199 0.000001000.00000 115 D41 0.11303 -0.05498 0.000001000.00000 116 D42 0.05416 -0.01726 0.000001000.00000 117 D43 0.01006 0.01748 0.000001000.00000 118 D44 0.00496 -0.00458 0.000001000.00000 119 D45 -0.11255 0.04708 0.000001000.00000 120 D46 0.02147 0.01812 0.000001000.00000 121 D47 -0.09604 0.06979 0.000001000.00000 122 D48 -0.03312 -0.04514 0.000001000.00000 123 D49 -0.15062 0.00652 0.000001000.00000 124 D50 -0.04102 0.04760 0.000001000.00000 125 D51 -0.04149 0.03329 0.000001000.00000 126 D52 -0.04572 0.04757 0.000001000.00000 127 D53 0.01389 0.07393 0.000001000.00000 128 D54 0.01342 0.05962 0.000001000.00000 129 D55 0.00919 0.07391 0.000001000.00000 130 D56 -0.04795 0.01360 0.000001000.00000 131 D57 -0.04842 -0.00071 0.000001000.00000 132 D58 -0.05265 0.01357 0.000001000.00000 133 D59 0.01056 -0.01435 0.000001000.00000 134 D60 -0.14382 0.07020 0.000001000.00000 135 D61 0.13613 -0.06964 0.000001000.00000 136 D62 -0.01825 0.01491 0.000001000.00000 137 D63 -0.06131 0.08403 0.000001000.00000 138 D64 -0.00879 -0.01294 0.000001000.00000 139 D65 0.03703 0.04679 0.000001000.00000 140 D66 0.08331 0.00493 0.000001000.00000 141 D67 0.13583 -0.09203 0.000001000.00000 142 D68 0.18165 -0.03231 0.000001000.00000 143 D69 0.03337 -0.05803 0.000001000.00000 144 D70 0.01898 -0.04422 0.000001000.00000 145 D71 0.01830 -0.02980 0.000001000.00000 146 D72 -0.07056 -0.01415 0.000001000.00000 147 D73 -0.08496 -0.00034 0.000001000.00000 148 D74 -0.08563 0.01409 0.000001000.00000 149 D75 -0.01694 0.04277 0.000001000.00000 150 D76 -0.03133 0.05658 0.000001000.00000 151 D77 -0.03201 0.07100 0.000001000.00000 152 D78 0.03999 -0.03607 0.000001000.00000 153 D79 0.03615 -0.05052 0.000001000.00000 154 D80 0.05885 -0.06733 0.000001000.00000 155 D81 0.04921 -0.03779 0.000001000.00000 156 D82 0.04537 -0.05225 0.000001000.00000 157 D83 0.06807 -0.06906 0.000001000.00000 158 D84 0.02823 -0.02524 0.000001000.00000 159 D85 0.02439 -0.03970 0.000001000.00000 160 D86 0.04709 -0.05650 0.000001000.00000 RFO step: Lambda0=9.340744769D-02 Lambda=-1.64301961D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.03082833 RMS(Int)= 0.00139645 Iteration 2 RMS(Cart)= 0.00125855 RMS(Int)= 0.00073066 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00073066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43683 0.13010 0.00000 0.04437 0.04384 2.48067 R2 2.43649 0.12824 0.00000 0.04341 0.04285 2.47933 R3 2.03833 -0.00653 0.00000 -0.00826 -0.00826 2.03007 R4 2.90028 0.05471 0.00000 -0.00251 -0.00174 2.89854 R5 2.85905 -0.01000 0.00000 -0.00887 -0.00865 2.85040 R6 4.16025 -0.07386 0.00000 0.16335 0.16324 4.32349 R7 2.03838 -0.00704 0.00000 -0.00807 -0.00807 2.03031 R8 2.86131 -0.00855 0.00000 -0.00704 -0.00705 2.85426 R9 3.98002 -0.06977 0.00000 0.12498 0.12511 4.10513 R10 2.24383 0.04234 0.00000 -0.00190 -0.00190 2.24193 R11 2.24351 0.04256 0.00000 -0.00202 -0.00202 2.24149 R12 2.84098 -0.02506 0.00000 -0.05648 -0.05644 2.78454 R13 2.03882 0.00066 0.00000 0.00158 0.00158 2.04040 R14 2.91813 -0.01655 0.00000 -0.01507 -0.01547 2.90265 R15 2.70886 -0.06247 0.00000 -0.03767 -0.03724 2.67162 R16 2.02321 -0.00146 0.00000 -0.00136 -0.00136 2.02185 R17 2.84046 -0.02776 0.00000 -0.06283 -0.06255 2.77792 R18 2.02290 -0.00154 0.00000 -0.00196 -0.00196 2.02094 R19 2.04032 0.00090 0.00000 0.00178 0.00178 2.04210 R20 2.91815 -0.01690 0.00000 -0.02004 -0.01990 2.89825 R21 2.04681 -0.00212 0.00000 -0.00296 -0.00296 2.04385 R22 2.04440 -0.00008 0.00000 -0.00037 -0.00037 2.04404 R23 3.21418 -0.06096 0.00000 -0.03531 -0.03578 3.17840 R24 2.04663 -0.00189 0.00000 -0.00331 -0.00331 2.04332 R25 2.04409 -0.00064 0.00000 -0.00067 -0.00067 2.04342 A1 1.67264 0.05800 0.00000 0.05929 0.05938 1.73202 A2 1.85935 -0.00354 0.00000 0.00863 0.00581 1.86516 A3 2.39468 -0.03213 0.00000 0.04231 0.03975 2.43443 A4 1.80011 0.01636 0.00000 -0.05509 -0.05389 1.74622 A5 1.69736 0.04321 0.00000 0.03186 0.03165 1.72901 A6 1.89077 -0.01309 0.00000 -0.01167 -0.01170 1.87907 A7 1.78583 -0.01193 0.00000 -0.02229 -0.02209 1.76374 A8 1.85797 -0.00478 0.00000 -0.00653 -0.00852 1.84945 A9 1.69544 0.03927 0.00000 0.02679 0.02676 1.72220 A10 1.73872 0.00025 0.00000 -0.01266 -0.01281 1.72592 A11 2.39707 -0.03132 0.00000 0.04494 0.04357 2.44064 A12 1.85030 0.01122 0.00000 -0.04266 -0.04224 1.80806 A13 1.82119 -0.00466 0.00000 -0.01869 -0.01809 1.80310 A14 2.00613 -0.06551 0.00000 -0.03032 -0.03154 1.97459 A15 1.96066 0.08294 0.00000 0.03527 0.03291 1.99356 A16 2.26398 -0.01112 0.00000 0.03036 0.02807 2.29206 A17 2.00478 -0.06805 0.00000 -0.03570 -0.03656 1.96821 A18 1.96131 0.08420 0.00000 0.03602 0.03349 1.99481 A19 2.26740 -0.00959 0.00000 0.03412 0.03166 2.29906 A20 1.83701 -0.00818 0.00000 -0.01343 -0.01320 1.82382 A21 1.88090 -0.00958 0.00000 -0.02135 -0.02104 1.85986 A22 1.82974 0.01199 0.00000 -0.03712 -0.03672 1.79302 A23 1.92768 0.01657 0.00000 0.01272 0.01187 1.93954 A24 2.07077 -0.01308 0.00000 0.02731 0.02641 2.09719 A25 1.90569 0.00109 0.00000 0.02191 0.02077 1.92646 A26 1.96144 0.01142 0.00000 0.01665 0.01643 1.97787 A27 2.10985 -0.00292 0.00000 -0.00382 -0.00449 2.10537 A28 2.21179 -0.00846 0.00000 -0.01207 -0.01275 2.19905 A29 1.96215 0.00829 0.00000 0.00521 0.00433 1.96649 A30 2.21135 -0.00638 0.00000 -0.00436 -0.00602 2.20533 A31 2.10935 -0.00182 0.00000 0.00151 -0.00019 2.10917 A32 1.91733 -0.01037 0.00000 -0.00787 -0.00764 1.90968 A33 1.72999 -0.00198 0.00000 -0.04704 -0.04692 1.68307 A34 1.88163 0.01007 0.00000 -0.01394 -0.01376 1.86787 A35 1.92412 0.01446 0.00000 0.01122 0.01029 1.93441 A36 2.07693 -0.01054 0.00000 0.02562 0.02527 2.10221 A37 1.90158 -0.00020 0.00000 0.01818 0.01710 1.91868 A38 1.91224 -0.00021 0.00000 -0.00129 -0.00099 1.91126 A39 1.90142 -0.00102 0.00000 0.00076 0.00103 1.90244 A40 1.85830 0.00681 0.00000 0.00494 0.00402 1.86232 A41 1.88231 0.00338 0.00000 0.01684 0.01666 1.89896 A42 1.97784 -0.00310 0.00000 -0.01179 -0.01164 1.96620 A43 1.93078 -0.00587 0.00000 -0.00948 -0.00912 1.92166 A44 1.86001 0.00734 0.00000 0.00238 0.00199 1.86200 A45 1.91122 0.00137 0.00000 0.01233 0.01247 1.92369 A46 1.90187 -0.00324 0.00000 -0.01571 -0.01568 1.88619 A47 1.97392 -0.00388 0.00000 -0.00594 -0.00595 1.96797 A48 1.93377 -0.00519 0.00000 -0.01284 -0.01277 1.92100 A49 1.88219 0.00353 0.00000 0.01901 0.01901 1.90120 D1 0.76550 -0.01147 0.00000 -0.05680 -0.05632 0.70918 D2 -2.68392 0.00470 0.00000 0.04937 0.04933 -2.63459 D3 -0.76784 0.01051 0.00000 0.05193 0.05129 -0.71655 D4 2.67310 -0.00718 0.00000 -0.05507 -0.05507 2.61803 D5 -0.00391 -0.00027 0.00000 0.00165 0.00176 -0.00215 D6 2.51072 -0.01470 0.00000 0.07026 0.06963 2.58035 D7 -1.92357 -0.01112 0.00000 0.05443 0.05411 -1.86946 D8 -2.51779 0.01162 0.00000 -0.07690 -0.07646 -2.59426 D9 -0.00316 -0.00281 0.00000 -0.00829 -0.00859 -0.01175 D10 1.84573 0.00076 0.00000 -0.02412 -0.02411 1.82162 D11 1.92249 0.01101 0.00000 -0.06237 -0.06177 1.86071 D12 -1.84607 -0.00342 0.00000 0.00625 0.00610 -1.83997 D13 0.00282 0.00015 0.00000 -0.00958 -0.00942 -0.00659 D14 -1.67384 -0.04336 0.00000 -0.13383 -0.13567 -1.80952 D15 1.10428 -0.00532 0.00000 -0.00717 -0.00862 1.09565 D16 0.49094 -0.01778 0.00000 -0.03740 -0.03657 0.45437 D17 -3.01413 0.02026 0.00000 0.08926 0.09048 -2.92365 D18 2.42181 -0.02194 0.00000 -0.04552 -0.04523 2.37658 D19 -1.08325 0.01611 0.00000 0.08114 0.08182 -1.00143 D20 3.00094 -0.00536 0.00000 -0.02056 -0.02125 2.97969 D21 -1.22485 0.00503 0.00000 -0.02290 -0.02387 -1.24871 D22 0.80368 0.00778 0.00000 -0.02562 -0.02640 0.77728 D23 1.03473 -0.00373 0.00000 -0.00054 -0.00019 1.03454 D24 3.09213 0.00666 0.00000 -0.00288 -0.00281 3.08932 D25 -1.16252 0.00941 0.00000 -0.00561 -0.00534 -1.16787 D26 -0.74609 -0.04254 0.00000 -0.02337 -0.02296 -0.76905 D27 1.31131 -0.03215 0.00000 -0.02571 -0.02558 1.28574 D28 -2.94334 -0.02940 0.00000 -0.02843 -0.02811 -2.97145 D29 -0.48455 0.02287 0.00000 0.05337 0.05248 -0.43208 D30 3.02996 -0.01398 0.00000 -0.07307 -0.07412 2.95584 D31 1.67730 0.04175 0.00000 0.11894 0.12027 1.79757 D32 -1.09137 0.00490 0.00000 -0.00750 -0.00633 -1.09770 D33 -2.26275 0.01216 0.00000 0.06232 0.06189 -2.20086 D34 1.25177 -0.02469 0.00000 -0.06412 -0.06471 1.18706 D35 -1.08378 0.00400 0.00000 0.00186 0.00180 -1.08198 D36 -3.09970 -0.00760 0.00000 0.01448 0.01432 -3.08537 D37 1.20437 -0.00971 0.00000 0.01866 0.01843 1.22280 D38 -3.00952 0.00585 0.00000 0.02583 0.02653 -2.98298 D39 1.25775 -0.00576 0.00000 0.03844 0.03906 1.29680 D40 -0.72137 -0.00786 0.00000 0.04262 0.04316 -0.67821 D41 0.66141 0.04448 0.00000 0.02240 0.02251 0.68392 D42 -1.35451 0.03288 0.00000 0.03501 0.03503 -1.31948 D43 2.94956 0.03077 0.00000 0.03919 0.03914 2.98869 D44 -1.08369 -0.01033 0.00000 0.00942 0.00929 -1.07440 D45 2.04428 -0.00755 0.00000 0.06572 0.06577 2.11005 D46 -3.10924 -0.00266 0.00000 0.03565 0.03548 -3.07376 D47 0.01873 0.00012 0.00000 0.09194 0.09196 0.11069 D48 0.95542 -0.00873 0.00000 -0.03226 -0.03269 0.92273 D49 -2.19979 -0.00596 0.00000 0.02403 0.02379 -2.17600 D50 -1.02183 0.00129 0.00000 0.05329 0.05321 -0.96862 D51 -3.07724 -0.00208 0.00000 0.03326 0.03302 -3.04422 D52 1.12323 0.00160 0.00000 0.04131 0.04102 1.16425 D53 -3.06479 0.01029 0.00000 0.08250 0.08297 -2.98183 D54 1.16298 0.00692 0.00000 0.06247 0.06278 1.22576 D55 -0.91974 0.01060 0.00000 0.07052 0.07078 -0.84896 D56 0.98951 -0.00315 0.00000 0.01976 0.01949 1.00900 D57 -1.06590 -0.00653 0.00000 -0.00027 -0.00070 -1.06661 D58 3.13456 -0.00285 0.00000 0.00778 0.00730 -3.14132 D59 0.00469 -0.00087 0.00000 -0.02406 -0.02428 -0.01960 D60 3.11865 0.00278 0.00000 0.07501 0.07468 -3.08985 D61 -3.12232 -0.00391 0.00000 -0.08444 -0.08445 3.07641 D62 -0.00836 -0.00026 0.00000 0.01464 0.01451 0.00616 D63 1.22615 0.00559 0.00000 0.03996 0.04016 1.26631 D64 3.11510 0.00525 0.00000 -0.01382 -0.01369 3.10141 D65 -0.95353 0.00973 0.00000 0.04574 0.04591 -0.90761 D66 -1.88964 0.00228 0.00000 -0.05247 -0.05256 -1.94220 D67 -0.00069 0.00194 0.00000 -0.10624 -0.10640 -0.10709 D68 2.21387 0.00642 0.00000 -0.04668 -0.04680 2.16707 D69 -1.30494 0.00255 0.00000 -0.00552 -0.00548 -1.31042 D70 0.83583 0.00314 0.00000 -0.00408 -0.00415 0.83168 D71 2.89078 0.00631 0.00000 0.01682 0.01674 2.90752 D72 0.89189 -0.01108 0.00000 -0.00883 -0.00881 0.88307 D73 3.03266 -0.01049 0.00000 -0.00739 -0.00748 3.02517 D74 -1.19558 -0.00733 0.00000 0.01351 0.01341 -1.18217 D75 3.11702 0.00034 0.00000 0.04669 0.04706 -3.11911 D76 -1.02539 0.00093 0.00000 0.04813 0.04838 -0.97701 D77 1.02956 0.00410 0.00000 0.06903 0.06928 1.09883 D78 0.01798 0.00171 0.00000 -0.03778 -0.03781 -0.01983 D79 -2.08292 -0.00258 0.00000 -0.05112 -0.05104 -2.13395 D80 2.08464 -0.00064 0.00000 -0.06220 -0.06217 2.02247 D81 2.12133 0.00420 0.00000 -0.04309 -0.04326 2.07807 D82 0.02043 -0.00009 0.00000 -0.05643 -0.05649 -0.03606 D83 -2.09520 0.00184 0.00000 -0.06751 -0.06762 -2.16282 D84 -2.04551 0.00210 0.00000 -0.03648 -0.03647 -2.08198 D85 2.13678 -0.00219 0.00000 -0.04983 -0.04970 2.08708 D86 0.02115 -0.00026 0.00000 -0.06091 -0.06083 -0.03969 Item Value Threshold Converged? Maximum Force 0.130099 0.000450 NO RMS Force 0.026423 0.000300 NO Maximum Displacement 0.112857 0.001800 NO RMS Displacement 0.030922 0.001200 NO Predicted change in Energy=-3.172301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.420979 -0.104473 0.116502 2 6 0 -0.389618 0.669211 1.012825 3 1 0 -0.023331 0.980831 1.973438 4 6 0 -0.373337 -0.864533 1.006494 5 1 0 0.003225 -1.160048 1.968366 6 6 0 -1.566885 -1.101326 0.111668 7 6 0 -1.574656 0.898036 0.108118 8 8 0 -1.972481 -2.087298 -0.408759 9 8 0 -1.979471 1.873936 -0.431033 10 6 0 1.325358 1.387143 -0.320547 11 6 0 1.032265 0.806850 -1.642894 12 6 0 1.013070 -0.606780 -1.642023 13 6 0 1.317172 -1.176755 -0.321575 14 1 0 1.264723 2.464863 -0.346371 15 1 0 0.897114 1.437039 -2.496896 16 1 0 0.866729 -1.239339 -2.491817 17 1 0 1.255143 -2.255353 -0.345005 18 6 0 2.570695 0.940041 0.459573 19 1 0 2.534361 1.346054 1.461370 20 1 0 3.453028 1.318904 -0.038358 21 6 0 2.574195 -0.741800 0.441902 22 1 0 2.575581 -1.170506 1.434563 23 1 0 3.437414 -1.105340 -0.098440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.351257 0.000000 3 H 3.220996 1.074267 0.000000 4 C 2.358520 1.533843 2.112546 0.000000 5 H 3.228066 2.100850 2.141050 1.074396 0.000000 6 C 1.312714 2.309295 3.191257 1.510411 2.432287 7 C 1.312006 1.508367 2.427525 2.314497 3.191542 8 O 2.099678 3.482054 4.345971 2.460764 3.227062 9 O 2.099720 2.462463 3.225772 3.485019 4.346638 10 C 4.055979 2.287891 2.691917 3.117153 3.670877 11 C 3.981317 3.015550 3.771261 3.433438 4.238963 12 C 3.890683 3.262499 4.082425 3.000533 3.789564 13 C 3.913499 2.846286 3.423332 2.172341 2.640182 14 H 4.516651 2.794391 3.040221 3.949475 4.482116 15 H 4.496204 3.816200 4.586854 4.380071 5.242372 16 H 4.347444 4.183716 5.065556 3.730472 4.543694 17 H 4.284058 3.619670 4.181215 2.532366 2.849329 18 C 5.111313 3.023721 3.003734 3.496131 3.643999 19 H 5.335550 3.034627 2.633892 3.680803 3.597810 20 H 6.045985 4.036460 4.030717 4.527712 4.698221 21 C 5.046171 3.331830 3.472779 3.003626 3.019090 22 H 5.276298 3.514942 3.416574 2.995493 2.627178 23 H 5.947159 4.362351 4.541094 3.975008 4.008532 6 7 8 9 10 6 C 0.000000 7 C 1.999381 0.000000 8 O 1.186378 3.055757 0.000000 9 O 3.052366 1.186145 3.961303 0.000000 10 C 3.839838 2.972046 4.791165 3.342315 0.000000 11 C 3.670859 3.141719 4.350596 3.417285 1.473515 12 C 3.158508 3.467534 3.553363 4.071332 2.412375 13 C 2.917391 3.584977 3.414456 4.492944 2.563911 14 H 4.576626 3.274687 5.586193 3.298660 1.079733 15 H 4.395361 3.631291 5.001585 3.568391 2.218643 16 H 3.566462 4.157932 3.622054 4.694695 3.438482 17 H 3.082883 4.261097 3.232625 5.246061 3.643255 18 C 4.626855 4.160435 5.528041 4.729625 1.536019 19 H 4.963022 4.349256 5.966315 4.922858 2.153742 20 H 5.574903 5.047394 6.416818 5.474879 2.147386 21 C 4.169755 4.473638 4.817287 5.323529 2.583277 22 H 4.349121 4.823151 4.992315 5.787709 3.344404 23 H 5.008709 5.401576 5.507041 6.191069 3.274535 11 12 13 14 15 11 C 0.000000 12 C 1.413761 0.000000 13 C 2.400364 1.470012 0.000000 14 H 2.117549 3.343207 3.642080 0.000000 15 H 1.069917 2.218434 3.426426 2.411704 0.000000 16 H 2.221478 1.069437 2.217378 4.299122 2.676556 17 H 3.333359 2.111551 1.080634 4.720226 4.288657 18 C 2.608616 3.039006 2.581151 2.163375 3.433452 19 H 3.490486 3.969753 3.320393 2.476216 4.284475 20 H 2.949038 3.497627 3.297030 2.489332 3.548388 21 C 3.020305 2.607315 1.533685 3.552292 4.024485 22 H 3.970202 3.496371 2.160475 4.255112 5.007286 23 H 3.438975 2.916960 2.133147 4.186694 4.320810 16 17 18 19 20 16 H 0.000000 17 H 2.406647 0.000000 18 C 4.045232 3.548037 0.000000 19 H 5.009286 4.227236 1.081556 0.000000 20 H 4.387825 4.207142 1.081657 1.758940 0.000000 21 C 3.430699 2.156378 1.681937 2.323797 2.291178 22 H 4.282683 2.467248 2.324874 2.517040 3.022676 23 H 3.514915 2.479038 2.290450 3.042670 2.425039 21 22 23 21 C 0.000000 22 H 1.081280 0.000000 23 H 1.081332 1.759859 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.432683 0.132468 -0.162062 2 6 0 0.358994 0.660962 -1.136187 3 1 0 -0.011457 0.891073 -2.117953 4 6 0 0.491939 -0.865060 -1.057084 5 1 0 0.170399 -1.239576 -2.011378 6 6 0 1.679837 -0.942353 -0.127426 7 6 0 1.492849 1.046156 -0.219034 8 8 0 2.166185 -1.858964 0.447713 9 8 0 1.786966 2.080631 0.281261 10 6 0 -1.450919 1.266426 0.125587 11 6 0 -1.136293 0.778448 1.479889 12 6 0 -0.979562 -0.625003 1.546809 13 6 0 -1.193216 -1.281514 0.249011 14 1 0 -1.496157 2.344937 0.101257 15 1 0 -1.084788 1.457008 2.305497 16 1 0 -0.793894 -1.200842 2.428644 17 1 0 -1.027098 -2.346588 0.325115 18 6 0 -2.626673 0.663965 -0.657992 19 1 0 -2.604691 1.025668 -1.677036 20 1 0 -3.554014 0.976367 -0.197095 21 6 0 -2.466882 -1.007509 -0.560240 22 1 0 -2.401404 -1.478904 -1.531150 23 1 0 -3.304010 -1.429328 -0.021201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3329525 0.7478180 0.6272667 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 804.7206150175 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= 4.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002480 0.003185 -0.004198 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) = -605.443404385 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006160459 -0.001637532 0.001459092 2 6 0.055427221 -0.062544204 -0.051301244 3 1 -0.019492142 0.034206365 -0.008541635 4 6 0.065608391 0.094249102 -0.063823726 5 1 -0.015762126 -0.036010093 -0.009928932 6 6 -0.016818659 -0.154155034 0.046140283 7 6 -0.017350475 0.154504463 0.047931058 8 8 0.025214066 -0.040535828 -0.017447069 9 8 0.024278440 0.040327804 -0.017814966 10 6 -0.031705997 0.013521364 -0.001122741 11 6 0.016398728 -0.065789829 0.032789965 12 6 0.018486561 0.068546090 0.032426842 13 6 -0.036810617 -0.047010134 0.003099073 14 1 -0.008322817 -0.000499746 0.007292150 15 1 -0.009818284 -0.001850855 0.000820930 16 1 -0.009465113 0.001939869 0.000997169 17 1 -0.000734795 -0.000089072 0.001567134 18 6 -0.016884922 -0.050936747 -0.002398714 19 1 0.001420240 -0.004283222 0.000451283 20 1 0.000201568 -0.002247288 -0.001338590 21 6 -0.018562871 0.053724626 -0.000633230 22 1 0.000803982 0.004129452 0.000450602 23 1 0.000050081 0.002440446 -0.001074734 ------------------------------------------------------------------- Cartesian Forces: Max 0.154504463 RMS 0.040102414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091410106 RMS 0.020165692 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 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07291 -0.00026 0.00513 0.00768 0.01031 Eigenvalues --- 0.01291 0.01554 0.01900 0.02088 0.02536 Eigenvalues --- 0.02849 0.03238 0.03552 0.03649 0.04111 Eigenvalues --- 0.04566 0.04963 0.05036 0.05396 0.05562 Eigenvalues --- 0.06105 0.06207 0.06823 0.07199 0.07236 Eigenvalues --- 0.07437 0.07601 0.09469 0.09811 0.10827 Eigenvalues --- 0.11527 0.12721 0.13246 0.14346 0.15950 Eigenvalues --- 0.15981 0.19321 0.19513 0.21714 0.24333 Eigenvalues --- 0.25129 0.25754 0.27156 0.27925 0.28226 Eigenvalues --- 0.29565 0.30477 0.35495 0.35509 0.35750 Eigenvalues --- 0.35780 0.35803 0.35804 0.36011 0.36024 Eigenvalues --- 0.36249 0.37107 0.37109 0.40607 0.55122 Eigenvalues --- 0.65510 1.10354 1.144851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D49 D68 D66 1 0.65007 0.52947 -0.14895 0.14680 0.13470 D3 D1 D8 A11 R12 1 -0.10600 0.10191 -0.09443 0.08920 -0.08676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15605 0.03380 -0.07204 -0.07291 2 R2 0.15391 0.03606 0.00548 -0.00026 3 R3 -0.02280 -0.00635 0.00936 0.00513 4 R4 -0.00638 -0.04847 0.02228 0.00768 5 R5 -0.02708 -0.02289 0.00361 0.01031 6 R6 -0.11472 0.65007 -0.00181 0.01291 7 R7 -0.02237 -0.00443 0.00143 0.01554 8 R8 -0.02172 -0.01765 -0.00293 0.01900 9 R9 -0.16343 0.52947 -0.00488 0.02088 10 R10 -0.00904 0.01367 0.02827 0.02536 11 R11 -0.00976 0.01358 -0.03393 0.02849 12 R12 -0.12217 -0.08676 0.00752 0.03238 13 R13 -0.00008 -0.00121 0.02737 0.03552 14 R14 -0.04886 -0.01913 0.00829 0.03649 15 R15 -0.21423 0.05757 -0.00027 0.04111 16 R16 -0.00321 0.00060 -0.02421 0.04566 17 R17 -0.13303 -0.08267 -0.00568 0.04963 18 R18 -0.00467 0.00016 -0.00278 0.05036 19 R19 0.00265 -0.00180 -0.00641 0.05396 20 R20 -0.05588 -0.01760 -0.00885 0.05562 21 R21 -0.00756 -0.00113 0.02723 0.06105 22 R22 0.00022 -0.00007 0.00424 0.06207 23 R23 -0.20948 0.00933 -0.01702 0.06823 24 R24 -0.00838 -0.00158 0.00611 0.07199 25 R25 -0.00077 0.00008 0.00281 0.07236 26 A1 0.14311 -0.04831 -0.01239 0.07437 27 A2 0.04491 -0.03241 -0.01536 0.07601 28 A3 -0.05579 0.08480 -0.00390 0.09469 29 A4 -0.04601 -0.02047 0.00304 0.09811 30 A5 0.09051 0.00473 -0.00770 0.10827 31 A6 -0.02544 -0.00528 0.03183 0.11527 32 A7 -0.02093 -0.04739 0.00042 0.12721 33 A8 0.02046 -0.03858 -0.00769 0.13246 34 A9 0.07965 0.00599 0.00613 0.14346 35 A10 0.02463 -0.03484 -0.00273 0.15950 36 A11 -0.04436 0.08920 -0.00537 0.15981 37 A12 -0.04539 -0.02532 -0.00578 0.19321 38 A13 -0.00685 -0.03437 -0.02869 0.19513 39 A14 -0.08256 -0.03069 0.05242 0.21714 40 A15 0.07535 0.02511 0.00176 0.24333 41 A16 0.06371 -0.00790 -0.01987 0.25129 42 A17 -0.09162 -0.02974 0.00165 0.25754 43 A18 0.07512 0.02195 -0.01245 0.27156 44 A19 0.07363 -0.00475 -0.00023 0.27925 45 A20 -0.03603 -0.04524 -0.00336 0.28226 46 A21 -0.05248 -0.00091 -0.06556 0.29565 47 A22 -0.04780 -0.04375 0.01055 0.30477 48 A23 0.05985 0.02794 -0.01369 0.35495 49 A24 -0.01295 0.04268 -0.00038 0.35509 50 A25 0.06211 0.00337 -0.02318 0.35750 51 A26 0.05690 0.01589 -0.00185 0.35780 52 A27 -0.01328 -0.00800 0.00006 0.35803 53 A28 -0.04376 -0.00519 -0.00062 0.35804 54 A29 0.03814 0.01443 0.01591 0.36011 55 A30 -0.03364 -0.00327 0.00133 0.36024 56 A31 -0.00726 -0.00550 0.06506 0.36249 57 A32 -0.03739 -0.01035 -0.00106 0.37107 58 A33 -0.04047 -0.06157 0.00181 0.37109 59 A34 -0.03403 -0.02120 -0.03171 0.40607 60 A35 0.05159 0.03011 0.00073 0.55122 61 A36 -0.00402 0.03370 0.17698 0.65510 62 A37 0.05015 0.00552 0.00013 1.10354 63 A38 -0.00111 0.00377 0.08245 1.14485 64 A39 0.00147 -0.01027 0.000001000.00000 65 A40 0.03054 0.00962 0.000001000.00000 66 A41 0.02675 -0.00653 0.000001000.00000 67 A42 -0.03382 0.00946 0.000001000.00000 68 A43 -0.02329 -0.00636 0.000001000.00000 69 A44 0.03021 0.01550 0.000001000.00000 70 A45 0.01855 0.00177 0.000001000.00000 71 A46 -0.02436 -0.01321 0.000001000.00000 72 A47 -0.03130 0.01006 0.000001000.00000 73 A48 -0.02416 -0.00887 0.000001000.00000 74 A49 0.03044 -0.00594 0.000001000.00000 75 D1 -0.16604 0.10191 0.000001000.00000 76 D2 0.08674 0.04248 0.000001000.00000 77 D3 0.15452 -0.10600 0.000001000.00000 78 D4 -0.11186 -0.04882 0.000001000.00000 79 D5 -0.00156 -0.00477 0.000001000.00000 80 D6 0.01930 0.08531 0.000001000.00000 81 D7 0.03332 0.04409 0.000001000.00000 82 D8 -0.04021 -0.09443 0.000001000.00000 83 D9 -0.01934 -0.00436 0.000001000.00000 84 D10 -0.00532 -0.04557 0.000001000.00000 85 D11 -0.04490 -0.04376 0.000001000.00000 86 D12 -0.02404 0.04631 0.000001000.00000 87 D13 -0.01002 0.00510 0.000001000.00000 88 D14 -0.27557 0.03002 0.000001000.00000 89 D15 0.04519 -0.03705 0.000001000.00000 90 D16 -0.10460 0.07501 0.000001000.00000 91 D17 0.21616 0.00793 0.000001000.00000 92 D18 -0.11217 0.05929 0.000001000.00000 93 D19 0.20859 -0.00779 0.000001000.00000 94 D20 -0.01127 -0.04751 0.000001000.00000 95 D21 0.01615 -0.03753 0.000001000.00000 96 D22 0.04353 -0.05345 0.000001000.00000 97 D23 -0.03352 -0.00190 0.000001000.00000 98 D24 -0.00609 0.00808 0.000001000.00000 99 D25 0.02129 -0.00784 0.000001000.00000 100 D26 -0.11690 0.01213 0.000001000.00000 101 D27 -0.08947 0.02211 0.000001000.00000 102 D28 -0.06209 0.00619 0.000001000.00000 103 D29 0.13858 -0.06693 0.000001000.00000 104 D30 -0.16593 0.00139 0.000001000.00000 105 D31 0.25711 -0.03177 0.000001000.00000 106 D32 -0.04740 0.03655 0.000001000.00000 107 D33 0.09252 -0.02508 0.000001000.00000 108 D34 -0.21199 0.04324 0.000001000.00000 109 D35 0.04279 -0.01439 0.000001000.00000 110 D36 0.01467 -0.01738 0.000001000.00000 111 D37 -0.01524 0.00552 0.000001000.00000 112 D38 0.02479 0.04350 0.000001000.00000 113 D39 -0.00333 0.04051 0.000001000.00000 114 D40 -0.03324 0.06341 0.000001000.00000 115 D41 0.13156 -0.02467 0.000001000.00000 116 D42 0.10344 -0.02767 0.000001000.00000 117 D43 0.07353 -0.00476 0.000001000.00000 118 D44 0.01870 -0.01764 0.000001000.00000 119 D45 0.02311 -0.08216 0.000001000.00000 120 D46 0.07193 -0.00490 0.000001000.00000 121 D47 0.07634 -0.06941 0.000001000.00000 122 D48 -0.07679 -0.08443 0.000001000.00000 123 D49 -0.07238 -0.14895 0.000001000.00000 124 D50 0.05496 -0.01812 0.000001000.00000 125 D51 0.02228 -0.00630 0.000001000.00000 126 D52 0.03201 0.00132 0.000001000.00000 127 D53 0.14338 0.04973 0.000001000.00000 128 D54 0.11071 0.06156 0.000001000.00000 129 D55 0.12044 0.06918 0.000001000.00000 130 D56 -0.00371 -0.03975 0.000001000.00000 131 D57 -0.03639 -0.02792 0.000001000.00000 132 D58 -0.02666 -0.02030 0.000001000.00000 133 D59 -0.03162 0.01768 0.000001000.00000 134 D60 0.01289 -0.07376 0.000001000.00000 135 D61 -0.03522 0.08627 0.000001000.00000 136 D62 0.00929 -0.00518 0.000001000.00000 137 D63 0.01346 0.04888 0.000001000.00000 138 D64 -0.02795 -0.01399 0.000001000.00000 139 D65 0.10116 0.06099 0.000001000.00000 140 D66 -0.02965 0.13470 0.000001000.00000 141 D67 -0.07106 0.07182 0.000001000.00000 142 D68 0.05805 0.14680 0.000001000.00000 143 D69 0.02125 -0.06074 0.000001000.00000 144 D70 0.01313 -0.03765 0.000001000.00000 145 D71 0.04606 -0.05177 0.000001000.00000 146 D72 -0.06672 -0.06839 0.000001000.00000 147 D73 -0.07484 -0.04531 0.000001000.00000 148 D74 -0.04191 -0.05943 0.000001000.00000 149 D75 0.06230 0.01655 0.000001000.00000 150 D76 0.05418 0.03964 0.000001000.00000 151 D77 0.08711 0.02552 0.000001000.00000 152 D78 -0.03168 0.00132 0.000001000.00000 153 D79 -0.05609 -0.01735 0.000001000.00000 154 D80 -0.05620 -0.01026 0.000001000.00000 155 D81 -0.03293 0.01787 0.000001000.00000 156 D82 -0.05734 -0.00080 0.000001000.00000 157 D83 -0.05745 0.00629 0.000001000.00000 158 D84 -0.03852 0.01144 0.000001000.00000 159 D85 -0.06294 -0.00723 0.000001000.00000 160 D86 -0.06304 -0.00014 0.000001000.00000 RFO step: Lambda0=4.428314116D-02 Lambda=-1.22288712D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.04927219 RMS(Int)= 0.00204449 Iteration 2 RMS(Cart)= 0.00202634 RMS(Int)= 0.00065854 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00065853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48067 0.09141 0.00000 0.07270 0.07259 2.55326 R2 2.47933 0.09124 0.00000 0.07314 0.07305 2.55238 R3 2.03007 -0.00436 0.00000 -0.00762 -0.00762 2.02245 R4 2.89854 0.02864 0.00000 0.00143 0.00059 2.89913 R5 2.85040 -0.01039 0.00000 -0.02357 -0.02349 2.82691 R6 4.32349 -0.06169 0.00000 0.14645 0.14592 4.46941 R7 2.03031 -0.00451 0.00000 -0.00683 -0.00683 2.02349 R8 2.85426 -0.00884 0.00000 -0.01855 -0.01858 2.83568 R9 4.10513 -0.05969 0.00000 0.06639 0.06648 4.17162 R10 2.24193 0.03272 0.00000 0.01100 0.01100 2.25293 R11 2.24149 0.03299 0.00000 0.01071 0.01071 2.25220 R12 2.78454 -0.02080 0.00000 -0.05840 -0.05822 2.72632 R13 2.04040 -0.00021 0.00000 -0.00271 -0.00271 2.03769 R14 2.90265 -0.01166 0.00000 -0.02500 -0.02473 2.87792 R15 2.67162 -0.04283 0.00000 -0.05385 -0.05286 2.61876 R16 2.02185 -0.00051 0.00000 -0.00039 -0.00039 2.02146 R17 2.77792 -0.02203 0.00000 -0.05632 -0.05566 2.72226 R18 2.02094 -0.00064 0.00000 -0.00049 -0.00049 2.02045 R19 2.04210 0.00010 0.00000 -0.00179 -0.00179 2.04032 R20 2.89825 -0.01210 0.00000 -0.02303 -0.02329 2.87496 R21 2.04385 -0.00124 0.00000 -0.00162 -0.00162 2.04223 R22 2.04404 -0.00001 0.00000 0.00068 0.00068 2.04471 R23 3.17840 -0.04943 0.00000 -0.08400 -0.08404 3.09437 R24 2.04332 -0.00122 0.00000 -0.00157 -0.00157 2.04175 R25 2.04342 -0.00024 0.00000 0.00025 0.00025 2.04367 A1 1.73202 0.04296 0.00000 0.02697 0.02542 1.75744 A2 1.86516 -0.00051 0.00000 -0.01101 -0.01088 1.85427 A3 2.43443 -0.03012 0.00000 -0.01159 -0.01168 2.42275 A4 1.74622 0.01240 0.00000 0.02569 0.02549 1.77171 A5 1.72901 0.03375 0.00000 0.02941 0.02945 1.75847 A6 1.87907 -0.00816 0.00000 -0.00804 -0.00849 1.87058 A7 1.76374 -0.00856 0.00000 -0.02835 -0.02778 1.73596 A8 1.84945 -0.00136 0.00000 -0.01702 -0.01715 1.83229 A9 1.72220 0.03099 0.00000 0.02721 0.02738 1.74958 A10 1.72592 0.00345 0.00000 0.00051 0.00022 1.72614 A11 2.44064 -0.02922 0.00000 -0.00749 -0.00746 2.43318 A12 1.80806 0.00863 0.00000 0.00530 0.00555 1.81362 A13 1.80310 -0.00285 0.00000 -0.00606 -0.00625 1.79685 A14 1.97459 -0.04913 0.00000 -0.06749 -0.06804 1.90654 A15 1.99356 0.06450 0.00000 0.06691 0.06709 2.06066 A16 2.29206 -0.01202 0.00000 -0.00252 -0.00224 2.28982 A17 1.96821 -0.05071 0.00000 -0.06604 -0.06661 1.90161 A18 1.99481 0.06493 0.00000 0.06546 0.06579 2.06060 A19 2.29906 -0.01068 0.00000 0.00051 0.00079 2.29985 A20 1.82382 -0.00669 0.00000 -0.04123 -0.04105 1.78277 A21 1.85986 -0.00665 0.00000 -0.00935 -0.00908 1.85078 A22 1.79302 0.00702 0.00000 -0.00883 -0.00960 1.78342 A23 1.93954 0.01358 0.00000 0.04010 0.03978 1.97932 A24 2.09719 -0.01115 0.00000 -0.00696 -0.00803 2.08916 A25 1.92646 0.00236 0.00000 0.01545 0.01523 1.94169 A26 1.97787 0.00898 0.00000 0.02313 0.02329 2.00116 A27 2.10537 -0.00188 0.00000 -0.00786 -0.00983 2.09554 A28 2.19905 -0.00707 0.00000 -0.01157 -0.01355 2.18550 A29 1.96649 0.00696 0.00000 0.02581 0.02462 1.99110 A30 2.20533 -0.00588 0.00000 -0.01010 -0.01410 2.19123 A31 2.10917 -0.00101 0.00000 -0.00662 -0.01073 2.09843 A32 1.90968 -0.00847 0.00000 -0.02219 -0.02177 1.88791 A33 1.68307 0.00081 0.00000 -0.01115 -0.01138 1.67169 A34 1.86787 0.00534 0.00000 -0.02365 -0.02321 1.84465 A35 1.93441 0.01219 0.00000 0.03447 0.03420 1.96861 A36 2.10221 -0.00961 0.00000 0.00679 0.00500 2.10720 A37 1.91868 0.00146 0.00000 0.00825 0.00804 1.92672 A38 1.91126 -0.00002 0.00000 0.00664 0.00634 1.91760 A39 1.90244 -0.00129 0.00000 -0.01049 -0.00983 1.89262 A40 1.86232 0.00644 0.00000 0.02089 0.02018 1.88251 A41 1.89896 0.00201 0.00000 -0.00463 -0.00475 1.89421 A42 1.96620 -0.00307 0.00000 -0.00009 0.00030 1.96649 A43 1.92166 -0.00402 0.00000 -0.01228 -0.01248 1.90918 A44 1.86200 0.00708 0.00000 0.02429 0.02301 1.88502 A45 1.92369 0.00073 0.00000 -0.00073 0.00006 1.92375 A46 1.88619 -0.00266 0.00000 -0.00418 -0.00420 1.88199 A47 1.96797 -0.00373 0.00000 -0.00883 -0.00856 1.95941 A48 1.92100 -0.00363 0.00000 -0.00446 -0.00416 1.91683 A49 1.90120 0.00222 0.00000 -0.00555 -0.00581 1.89539 D1 0.70918 -0.01136 0.00000 0.05493 0.05509 0.76427 D2 -2.63459 0.00138 0.00000 0.04104 0.04071 -2.59388 D3 -0.71655 0.01052 0.00000 -0.05312 -0.05349 -0.77004 D4 2.61803 -0.00385 0.00000 -0.05264 -0.05278 2.56525 D5 -0.00215 -0.00008 0.00000 0.00358 0.00367 0.00152 D6 2.58035 -0.01420 0.00000 0.00263 0.00269 2.58304 D7 -1.86946 -0.01016 0.00000 0.00200 0.00193 -1.86753 D8 -2.59426 0.01159 0.00000 0.00291 0.00291 -2.59134 D9 -0.01175 -0.00253 0.00000 0.00196 0.00193 -0.00982 D10 1.82162 0.00151 0.00000 0.00133 0.00117 1.82280 D11 1.86071 0.01033 0.00000 0.02457 0.02428 1.88499 D12 -1.83997 -0.00380 0.00000 0.02362 0.02330 -1.81667 D13 -0.00659 0.00024 0.00000 0.02299 0.02254 0.01595 D14 -1.80952 -0.03323 0.00000 0.00807 0.00806 -1.80146 D15 1.09565 -0.00615 0.00000 0.01449 0.01471 1.11037 D16 0.45437 -0.01393 0.00000 0.02169 0.02171 0.47608 D17 -2.92365 0.01315 0.00000 0.02811 0.02837 -2.89528 D18 2.37658 -0.01554 0.00000 0.01426 0.01337 2.38995 D19 -1.00143 0.01153 0.00000 0.02068 0.02003 -0.98141 D20 2.97969 -0.00214 0.00000 -0.03325 -0.03321 2.94648 D21 -1.24871 0.00714 0.00000 -0.01136 -0.01118 -1.25989 D22 0.77728 0.01024 0.00000 -0.00172 -0.00196 0.77532 D23 1.03454 -0.00411 0.00000 -0.02922 -0.02896 1.00558 D24 3.08932 0.00517 0.00000 -0.00733 -0.00693 3.08239 D25 -1.16787 0.00826 0.00000 0.00230 0.00229 -1.16558 D26 -0.76905 -0.03528 0.00000 -0.04833 -0.04833 -0.81738 D27 1.28574 -0.02600 0.00000 -0.02644 -0.02630 1.25944 D28 -2.97145 -0.02291 0.00000 -0.01680 -0.01708 -2.98853 D29 -0.43208 0.01725 0.00000 -0.02679 -0.02646 -0.45854 D30 2.95584 -0.00834 0.00000 -0.01787 -0.01806 2.93778 D31 1.79757 0.03231 0.00000 -0.02357 -0.02329 1.77428 D32 -1.09770 0.00672 0.00000 -0.01466 -0.01489 -1.11259 D33 -2.20086 0.00578 0.00000 -0.03349 -0.03278 -2.23365 D34 1.18706 -0.01981 0.00000 -0.02458 -0.02439 1.16267 D35 -1.08198 0.00520 0.00000 -0.00699 -0.00729 -1.08926 D36 -3.08537 -0.00612 0.00000 -0.03357 -0.03367 -3.11905 D37 1.22280 -0.00935 0.00000 -0.03220 -0.03251 1.19028 D38 -2.98298 0.00343 0.00000 0.00955 0.00943 -2.97355 D39 1.29680 -0.00788 0.00000 -0.01704 -0.01695 1.27985 D40 -0.67821 -0.01111 0.00000 -0.01567 -0.01579 -0.69400 D41 0.68392 0.03804 0.00000 0.02042 0.02016 0.70408 D42 -1.31948 0.02672 0.00000 -0.00617 -0.00622 -1.32570 D43 2.98869 0.02349 0.00000 -0.00479 -0.00506 2.98363 D44 -1.07440 -0.00608 0.00000 -0.02352 -0.02400 -1.09840 D45 2.11005 -0.00668 0.00000 -0.11167 -0.11200 1.99805 D46 -3.07376 -0.00095 0.00000 -0.00870 -0.00824 -3.08200 D47 0.11069 -0.00155 0.00000 -0.09685 -0.09624 0.01445 D48 0.92273 -0.00827 0.00000 -0.06979 -0.06998 0.85276 D49 -2.17600 -0.00887 0.00000 -0.15794 -0.15797 -2.33397 D50 -0.96862 -0.00046 0.00000 -0.06969 -0.06929 -1.03791 D51 -3.04422 -0.00212 0.00000 -0.06173 -0.06140 -3.10561 D52 1.16425 -0.00027 0.00000 -0.05327 -0.05252 1.11173 D53 -2.98183 0.00863 0.00000 -0.00704 -0.00689 -2.98872 D54 1.22576 0.00697 0.00000 0.00091 0.00101 1.22676 D55 -0.84896 0.00882 0.00000 0.00937 0.00988 -0.83908 D56 1.00900 -0.00357 0.00000 -0.07852 -0.07841 0.93058 D57 -1.06661 -0.00523 0.00000 -0.07056 -0.07052 -1.13712 D58 -3.14132 -0.00338 0.00000 -0.06210 -0.06164 3.08022 D59 -0.01960 -0.00020 0.00000 0.03596 0.03622 0.01662 D60 -3.08985 -0.00142 0.00000 -0.11105 -0.11010 3.08323 D61 3.07641 0.00063 0.00000 0.12989 0.12962 -3.07715 D62 0.00616 -0.00060 0.00000 -0.01712 -0.01670 -0.01054 D63 1.26631 0.00027 0.00000 -0.00102 -0.00008 1.26623 D64 3.10141 0.00278 0.00000 -0.00876 -0.00871 3.09270 D65 -0.90761 0.00875 0.00000 0.04832 0.04883 -0.85878 D66 -1.94220 0.00117 0.00000 0.13661 0.13744 -1.80476 D67 -0.10709 0.00367 0.00000 0.12886 0.12880 0.02171 D68 2.16707 0.00965 0.00000 0.18594 0.18634 2.35341 D69 -1.31042 0.00480 0.00000 -0.05787 -0.05823 -1.36865 D70 0.83168 0.00514 0.00000 -0.05376 -0.05397 0.77771 D71 2.90752 0.00665 0.00000 -0.06342 -0.06347 2.84405 D72 0.88307 -0.00977 0.00000 -0.10601 -0.10592 0.77716 D73 3.02517 -0.00943 0.00000 -0.10190 -0.10166 2.92351 D74 -1.18217 -0.00792 0.00000 -0.11156 -0.11116 -1.29333 D75 -3.11911 0.00090 0.00000 -0.03793 -0.03810 3.12598 D76 -0.97701 0.00124 0.00000 -0.03382 -0.03385 -1.01086 D77 1.09883 0.00275 0.00000 -0.04348 -0.04335 1.05549 D78 -0.01983 0.00124 0.00000 0.06478 0.06545 0.04562 D79 -2.13395 -0.00217 0.00000 0.05471 0.05511 -2.07884 D80 2.02247 0.00017 0.00000 0.07116 0.07128 2.09376 D81 2.07807 0.00363 0.00000 0.08665 0.08708 2.16515 D82 -0.03606 0.00023 0.00000 0.07658 0.07674 0.04068 D83 -2.16282 0.00256 0.00000 0.09303 0.09291 -2.06991 D84 -2.08198 0.00122 0.00000 0.07185 0.07241 -2.00957 D85 2.08708 -0.00218 0.00000 0.06178 0.06207 2.14915 D86 -0.03969 0.00015 0.00000 0.07823 0.07825 0.03856 Item Value Threshold Converged? Maximum Force 0.091410 0.000450 NO RMS Force 0.020166 0.000300 NO Maximum Displacement 0.215781 0.001800 NO RMS Displacement 0.049245 0.001200 NO Predicted change in Energy=-3.766322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.420790 -0.106373 0.147206 2 6 0 -0.411256 0.647810 1.023363 3 1 0 -0.061963 0.926275 1.995913 4 6 0 -0.394690 -0.885757 0.984314 5 1 0 -0.038296 -1.183409 1.949179 6 6 0 -1.556456 -1.141975 0.069772 7 6 0 -1.564476 0.937669 0.115680 8 8 0 -1.920243 -2.136486 -0.477905 9 8 0 -1.924915 1.942664 -0.413931 10 6 0 1.362164 1.400608 -0.348505 11 6 0 1.040441 0.797149 -1.618830 12 6 0 1.044311 -0.588635 -1.618114 13 6 0 1.349124 -1.174928 -0.338053 14 1 0 1.296413 2.476868 -0.356637 15 1 0 0.782928 1.412920 -2.454771 16 1 0 0.782673 -1.211406 -2.446872 17 1 0 1.299317 -2.253408 -0.349438 18 6 0 2.587659 0.928265 0.422449 19 1 0 2.593672 1.369624 1.408896 20 1 0 3.472450 1.256803 -0.106670 21 6 0 2.555137 -0.708366 0.463440 22 1 0 2.504085 -1.091677 1.472319 23 1 0 3.442026 -1.104881 -0.011706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.318333 0.000000 3 H 3.169880 1.070234 0.000000 4 C 2.326643 1.534154 2.101784 0.000000 5 H 3.175436 2.085569 2.110334 1.070784 0.000000 6 C 1.351126 2.328981 3.197059 1.500578 2.416340 7 C 1.350663 1.495935 2.406854 2.334054 3.192165 8 O 2.182354 3.504733 4.353559 2.455549 3.215714 9 O 2.181586 2.456343 3.211072 3.506657 4.349247 10 C 4.102128 2.365110 2.783779 3.176540 3.730654 11 C 3.989405 3.018429 3.781314 3.415865 4.221016 12 C 3.918655 3.259582 4.071852 2.988584 3.775099 13 C 3.948359 2.876589 3.442908 2.207524 2.675151 14 H 4.554623 2.857619 3.127941 3.995651 4.527236 15 H 4.397993 3.756179 4.556232 4.300930 5.177848 16 H 4.267612 4.113962 5.002142 3.642151 4.472140 17 H 4.323842 3.636992 4.179011 2.553238 2.866661 18 C 5.121601 3.071359 3.081605 3.535644 3.699421 19 H 5.377291 3.114361 2.755639 3.767933 3.706365 20 H 6.054170 4.090357 4.125794 4.553634 4.744100 21 C 5.022176 3.309413 3.445248 3.000709 3.026381 22 H 5.194337 3.424411 3.306188 2.946769 2.588341 23 H 5.949360 4.357876 4.520406 3.969945 3.995483 6 7 8 9 10 6 C 0.000000 7 C 2.080166 0.000000 8 O 1.192201 3.151086 0.000000 9 O 3.143998 1.191813 4.079654 0.000000 10 C 3.893331 2.999167 4.827211 3.332116 0.000000 11 C 3.654511 3.132709 4.321293 3.399607 1.442704 12 C 3.149466 3.484454 3.533341 4.083361 2.381181 13 C 2.934247 3.627397 3.410706 4.521556 2.575590 14 H 4.627820 3.282820 5.625355 3.265826 1.078298 15 H 4.286434 3.513316 4.879899 3.431920 2.184496 16 H 3.436545 4.085867 3.469634 4.627315 3.400231 17 H 3.092969 4.312844 3.224242 5.292150 3.654556 18 C 4.645855 4.163463 5.524900 4.700198 1.522930 19 H 5.032390 4.375979 6.018991 4.905987 2.146167 20 H 5.574510 5.051922 6.382269 5.449438 2.128960 21 C 4.153094 4.449897 4.791105 5.279073 2.555428 22 H 4.296238 4.744671 4.946683 5.690449 3.291028 23 H 4.999284 5.408633 5.480464 6.184931 3.273642 11 12 13 14 15 11 C 0.000000 12 C 1.385790 0.000000 13 C 2.371659 1.440558 0.000000 14 H 2.116628 3.324484 3.652224 0.000000 15 H 1.069712 2.185072 3.390875 2.407866 0.000000 16 H 2.187782 1.069176 2.183876 4.270408 2.624338 17 H 3.314253 2.108562 1.079689 4.730283 4.259230 18 C 2.564741 2.974358 2.556512 2.161587 3.430792 19 H 3.450707 3.924039 3.327983 2.454786 4.267152 20 H 2.900445 3.403816 3.236567 2.507225 3.573721 21 C 2.982739 2.574839 1.521361 3.521736 4.019519 22 H 3.907060 3.454672 2.149025 4.187847 4.965623 23 H 3.459505 2.931909 2.119351 4.189458 4.402123 16 17 18 19 20 16 H 0.000000 17 H 2.398315 0.000000 18 C 4.008637 3.518335 0.000000 19 H 4.980801 4.230066 1.080699 0.000000 20 H 4.336300 4.135581 1.082016 1.755539 0.000000 21 C 3.444502 2.150584 1.637468 2.283290 2.242404 22 H 4.282248 2.473840 2.278021 2.463747 2.991036 23 H 3.607428 2.454462 2.247692 2.976741 2.363788 21 22 23 21 C 0.000000 22 H 1.080449 0.000000 23 H 1.081462 1.755631 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.445175 0.151885 -0.191532 2 6 0 0.391641 0.663241 -1.138201 3 1 0 0.041219 0.875207 -2.126976 4 6 0 0.535715 -0.861682 -1.051714 5 1 0 0.238733 -1.222878 -2.014999 6 6 0 1.693007 -0.966965 -0.102332 7 6 0 1.483081 1.099625 -0.212918 8 8 0 2.144706 -1.901222 0.484587 9 8 0 1.721252 2.151892 0.293468 10 6 0 -1.487460 1.262402 0.167070 11 6 0 -1.138204 0.732979 1.462880 12 6 0 -0.996013 -0.644843 1.505321 13 6 0 -1.202833 -1.296448 0.237313 14 1 0 -1.535723 2.339354 0.143165 15 1 0 -0.969572 1.396194 2.285067 16 1 0 -0.692582 -1.212435 2.359081 17 1 0 -1.039988 -2.362785 0.283529 18 6 0 -2.635194 0.640871 -0.617609 19 1 0 -2.661162 1.050779 -1.617214 20 1 0 -3.563578 0.888611 -0.120129 21 6 0 -2.429311 -0.983566 -0.606721 22 1 0 -2.311054 -1.387916 -1.601651 23 1 0 -3.281932 -1.458249 -0.140594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3120534 0.7533302 0.6237068 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 803.3165303239 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= 4.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004912 0.002317 -0.003906 Ang= -0.77 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) = -605.475826181 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006786285 -0.001822783 -0.024358534 2 6 0.049550038 -0.077323758 -0.043650949 3 1 -0.013813717 0.036546113 -0.007287608 4 6 0.060619960 0.108318808 -0.052042138 5 1 -0.011004514 -0.038251591 -0.009574775 6 6 -0.024648650 -0.113697311 0.045818306 7 6 -0.022815093 0.111453096 0.050636240 8 8 0.018090623 -0.009133770 -0.010856665 9 8 0.016385277 0.010432724 -0.009789249 10 6 -0.022729966 0.015936140 -0.002938126 11 6 0.010302742 -0.028996057 0.025626597 12 6 0.006822864 0.031845975 0.025592843 13 6 -0.027122868 -0.047439564 0.001734058 14 1 -0.008554495 -0.000744645 0.005408954 15 1 -0.006868235 -0.002256736 0.000152999 16 1 -0.005774380 0.002208201 -0.000125497 17 1 -0.001844171 0.000162932 0.000420163 18 6 -0.013556125 -0.039462309 0.003428449 19 1 0.001252993 -0.003441375 0.001089952 20 1 0.000141345 -0.000322820 -0.000947194 21 6 -0.012780673 0.042273779 0.001634976 22 1 0.001263741 0.002527697 0.000896331 23 1 0.000297018 0.001187255 -0.000869135 ------------------------------------------------------------------- Cartesian Forces: Max 0.113697311 RMS 0.033081668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049723598 RMS 0.012687774 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 --- -0.05565 -0.00386 0.00556 0.01053 0.01293 Eigenvalues --- 0.01526 0.01875 0.01930 0.02056 0.02381 Eigenvalues --- 0.02787 0.03158 0.03569 0.03740 0.03953 Eigenvalues --- 0.04577 0.04951 0.05022 0.05485 0.05628 Eigenvalues --- 0.06088 0.06326 0.06897 0.07373 0.07462 Eigenvalues --- 0.07632 0.07873 0.09580 0.09939 0.10868 Eigenvalues --- 0.11458 0.12697 0.13094 0.14318 0.15944 Eigenvalues --- 0.15979 0.19458 0.19552 0.21286 0.24206 Eigenvalues --- 0.25012 0.25734 0.27115 0.28020 0.28266 Eigenvalues --- 0.29350 0.30426 0.35508 0.35509 0.35777 Eigenvalues --- 0.35782 0.35803 0.35804 0.36021 0.36024 Eigenvalues --- 0.36755 0.37108 0.37109 0.41244 0.55071 Eigenvalues --- 0.65313 1.10355 1.148391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D8 D49 D6 1 0.68123 0.56348 -0.10574 -0.09841 0.09578 R12 R17 D55 R15 R4 1 -0.09460 -0.08966 0.08807 0.08581 -0.08494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.18547 0.02708 -0.06344 -0.05565 2 R2 0.18495 0.03099 0.00666 -0.00386 3 R3 -0.02232 -0.00465 -0.00143 0.00556 4 R4 -0.00795 -0.08494 -0.00195 0.01053 5 R5 -0.04111 -0.01721 -0.00073 0.01293 6 R6 -0.00291 0.68123 0.00212 0.01526 7 R7 -0.02123 -0.00263 0.01173 0.01875 8 R8 -0.03298 -0.01304 0.02266 0.01930 9 R9 -0.10406 0.56348 0.00803 0.02056 10 R10 0.00548 0.00764 0.04532 0.02381 11 R11 0.00472 0.00822 -0.02054 0.02787 12 R12 -0.13532 -0.09460 0.00875 0.03158 13 R13 -0.00282 -0.00063 0.02067 0.03569 14 R14 -0.05595 -0.01034 0.00260 0.03740 15 R15 -0.20297 0.08581 0.00249 0.03953 16 R16 -0.00244 0.00162 -0.02227 0.04577 17 R17 -0.14020 -0.08966 0.00410 0.04951 18 R18 -0.00348 0.00109 -0.00272 0.05022 19 R19 -0.00013 -0.00152 -0.00745 0.05485 20 R20 -0.05966 -0.01007 -0.00033 0.05628 21 R21 -0.00647 -0.00068 0.02655 0.06088 22 R22 0.00083 0.00033 0.00221 0.06326 23 R23 -0.23799 0.02379 -0.01635 0.06897 24 R24 -0.00695 -0.00091 0.00844 0.07373 25 R25 -0.00024 0.00044 -0.00311 0.07462 26 A1 0.13859 -0.04321 -0.01372 0.07632 27 A2 0.02648 -0.01755 -0.01187 0.07873 28 A3 -0.08038 0.08018 -0.00315 0.09580 29 A4 0.00417 -0.04112 0.00188 0.09939 30 A5 0.10016 0.01099 -0.00976 0.10868 31 A6 -0.02521 -0.00452 -0.03500 0.11458 32 A7 -0.03413 -0.04583 0.00166 0.12697 33 A8 0.00413 -0.02464 -0.00479 0.13094 34 A9 0.09103 0.01223 0.00568 0.14318 35 A10 0.02522 -0.02902 0.00473 0.15944 36 A11 -0.06837 0.08430 0.00485 0.15979 37 A12 -0.01596 -0.03798 -0.01112 0.19458 38 A13 -0.00427 -0.03790 -0.00952 0.19552 39 A14 -0.12181 -0.01898 0.03801 0.21286 40 A15 0.12612 0.01454 0.00252 0.24206 41 A16 0.03652 0.00015 -0.02617 0.25012 42 A17 -0.12664 -0.01928 0.00171 0.25734 43 A18 0.12339 0.01103 -0.00370 0.27115 44 A19 0.04484 0.00325 0.00006 0.28020 45 A20 -0.06309 -0.04144 -0.00260 0.28266 46 A21 -0.04133 0.00247 -0.03985 0.29350 47 A22 -0.03911 -0.05418 0.00905 0.30426 48 A23 0.08199 0.01872 -0.00218 0.35508 49 A24 -0.03274 0.04851 -0.00008 0.35509 50 A25 0.05773 0.00418 -0.00324 0.35777 51 A26 0.06492 0.01396 -0.00284 0.35782 52 A27 -0.02132 -0.00532 0.00001 0.35803 53 A28 -0.04739 -0.00934 0.00029 0.35804 54 A29 0.05326 0.00904 0.00212 0.36021 55 A30 -0.04200 -0.00757 0.00072 0.36024 56 A31 -0.01901 -0.00255 0.02576 0.36755 57 A32 -0.04813 -0.00982 -0.00128 0.37108 58 A33 -0.02714 -0.06304 0.00066 0.37109 59 A34 -0.04381 -0.02454 -0.00571 0.41244 60 A35 0.07179 0.02213 0.00130 0.55071 61 A36 -0.01508 0.03698 0.09389 0.65313 62 A37 0.04275 0.00904 -0.00079 1.10355 63 A38 0.00503 0.00396 0.03132 1.14839 64 A39 -0.00847 -0.01433 0.000001000.00000 65 A40 0.04438 0.00878 0.000001000.00000 66 A41 0.01211 -0.00359 0.000001000.00000 67 A42 -0.02375 0.00908 0.000001000.00000 68 A43 -0.02931 -0.00486 0.000001000.00000 69 A44 0.04598 0.00982 0.000001000.00000 70 A45 0.01262 0.00476 0.000001000.00000 71 A46 -0.01997 -0.01766 0.000001000.00000 72 A47 -0.03134 0.01339 0.000001000.00000 73 A48 -0.02059 -0.00889 0.000001000.00000 74 A49 0.01319 -0.00276 0.000001000.00000 75 D1 -0.08829 0.04800 0.000001000.00000 76 D2 0.08020 0.03029 0.000001000.00000 77 D3 0.08265 -0.05312 0.000001000.00000 78 D4 -0.10856 -0.03068 0.000001000.00000 79 D5 0.00340 -0.00363 0.000001000.00000 80 D6 -0.00943 0.09578 0.000001000.00000 81 D7 0.01108 0.05237 0.000001000.00000 82 D8 0.00167 -0.10574 0.000001000.00000 83 D9 -0.01115 -0.00634 0.000001000.00000 84 D10 0.00936 -0.04974 0.000001000.00000 85 D11 0.00893 -0.05898 0.000001000.00000 86 D12 -0.00389 0.04043 0.000001000.00000 87 D13 0.01662 -0.00298 0.000001000.00000 88 D14 -0.18921 -0.03620 0.000001000.00000 89 D15 0.04481 -0.06226 0.000001000.00000 90 D16 -0.06929 0.04611 0.000001000.00000 91 D17 0.16473 0.02005 0.000001000.00000 92 D18 -0.08007 0.03210 0.000001000.00000 93 D19 0.15396 0.00604 0.000001000.00000 94 D20 -0.03399 -0.03400 0.000001000.00000 95 D21 0.01255 -0.03066 0.000001000.00000 96 D22 0.04387 -0.04835 0.000001000.00000 97 D23 -0.05630 0.00372 0.000001000.00000 98 D24 -0.00976 0.00706 0.000001000.00000 99 D25 0.02156 -0.01063 0.000001000.00000 100 D26 -0.14542 0.00962 0.000001000.00000 101 D27 -0.09888 0.01296 0.000001000.00000 102 D28 -0.06757 -0.00473 0.000001000.00000 103 D29 0.08657 -0.03531 0.000001000.00000 104 D30 -0.12203 -0.01633 0.000001000.00000 105 D31 0.16414 0.03338 0.000001000.00000 106 D32 -0.04445 0.05237 0.000001000.00000 107 D33 0.03623 0.00069 0.000001000.00000 108 D34 -0.17236 0.01967 0.000001000.00000 109 D35 0.02823 -0.01020 0.000001000.00000 110 D36 -0.02532 -0.00534 0.000001000.00000 111 D37 -0.05127 0.01266 0.000001000.00000 112 D38 0.01992 0.03422 0.000001000.00000 113 D39 -0.03364 0.03909 0.000001000.00000 114 D40 -0.05959 0.05709 0.000001000.00000 115 D41 0.12956 -0.01331 0.000001000.00000 116 D42 0.07600 -0.00845 0.000001000.00000 117 D43 0.05006 0.00955 0.000001000.00000 118 D44 -0.01152 -0.00814 0.000001000.00000 119 D45 -0.09980 -0.02453 0.000001000.00000 120 D46 0.03777 0.00451 0.000001000.00000 121 D47 -0.05052 -0.01188 0.000001000.00000 122 D48 -0.11924 -0.08202 0.000001000.00000 123 D49 -0.20752 -0.09841 0.000001000.00000 124 D50 -0.03672 0.00179 0.000001000.00000 125 D51 -0.04923 0.01233 0.000001000.00000 126 D52 -0.03434 0.02107 0.000001000.00000 127 D53 0.08397 0.06879 0.000001000.00000 128 D54 0.07145 0.07933 0.000001000.00000 129 D55 0.08635 0.08807 0.000001000.00000 130 D56 -0.08110 -0.02149 0.000001000.00000 131 D57 -0.09361 -0.01095 0.000001000.00000 132 D58 -0.07872 -0.00221 0.000001000.00000 133 D59 0.01720 0.00429 0.000001000.00000 134 D60 -0.10307 -0.01250 0.000001000.00000 135 D61 0.10973 0.02148 0.000001000.00000 136 D62 -0.01054 0.00470 0.000001000.00000 137 D63 -0.00176 0.05260 0.000001000.00000 138 D64 -0.02642 -0.01658 0.000001000.00000 139 D65 0.11377 0.06759 0.000001000.00000 140 D66 0.11280 0.06868 0.000001000.00000 141 D67 0.08814 -0.00050 0.000001000.00000 142 D68 0.22833 0.08367 0.000001000.00000 143 D69 -0.03460 -0.04406 0.000001000.00000 144 D70 -0.03554 -0.01813 0.000001000.00000 145 D71 -0.02434 -0.02924 0.000001000.00000 146 D72 -0.15032 -0.05271 0.000001000.00000 147 D73 -0.15126 -0.02679 0.000001000.00000 148 D74 -0.14006 -0.03789 0.000001000.00000 149 D75 -0.00036 0.03465 0.000001000.00000 150 D76 -0.00130 0.06058 0.000001000.00000 151 D77 0.00990 0.04948 0.000001000.00000 152 D78 0.04760 -0.02089 0.000001000.00000 153 D79 0.02031 -0.04207 0.000001000.00000 154 D80 0.03870 -0.04132 0.000001000.00000 155 D81 0.06934 -0.00414 0.000001000.00000 156 D82 0.04205 -0.02532 0.000001000.00000 157 D83 0.06044 -0.02457 0.000001000.00000 158 D84 0.04864 -0.00610 0.000001000.00000 159 D85 0.02135 -0.02727 0.000001000.00000 160 D86 0.03974 -0.02652 0.000001000.00000 RFO step: Lambda0=4.144868087D-02 Lambda=-8.27415512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03463298 RMS(Int)= 0.00122500 Iteration 2 RMS(Cart)= 0.00123865 RMS(Int)= 0.00063384 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00063384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55326 0.04669 0.00000 0.03049 0.03017 2.58343 R2 2.55238 0.04761 0.00000 0.03386 0.03385 2.58623 R3 2.02245 -0.00162 0.00000 -0.00271 -0.00271 2.01974 R4 2.89913 0.00268 0.00000 -0.06653 -0.06741 2.83172 R5 2.82691 -0.00326 0.00000 -0.01089 -0.01079 2.81612 R6 4.46941 -0.04970 0.00000 0.19369 0.19330 4.66271 R7 2.02349 -0.00166 0.00000 -0.00168 -0.00168 2.02181 R8 2.83568 -0.00223 0.00000 -0.00814 -0.00815 2.82753 R9 4.17162 -0.04972 0.00000 0.10798 0.10787 4.27948 R10 2.25293 0.00709 0.00000 -0.00440 -0.00440 2.24853 R11 2.25220 0.00819 0.00000 -0.00377 -0.00377 2.24843 R12 2.72632 -0.01575 0.00000 -0.05822 -0.05781 2.66851 R13 2.03769 -0.00026 0.00000 -0.00228 -0.00228 2.03541 R14 2.87792 -0.00387 0.00000 -0.00684 -0.00637 2.87155 R15 2.61876 -0.01520 0.00000 0.00254 0.00334 2.62211 R16 2.02146 0.00023 0.00000 0.00152 0.00152 2.02298 R17 2.72226 -0.01620 0.00000 -0.05416 -0.05386 2.66840 R18 2.02045 0.00022 0.00000 0.00143 0.00143 2.02188 R19 2.04032 -0.00008 0.00000 -0.00180 -0.00180 2.03852 R20 2.87496 -0.00372 0.00000 -0.00445 -0.00472 2.87023 R21 2.04223 -0.00040 0.00000 -0.00014 -0.00014 2.04208 R22 2.04471 0.00048 0.00000 0.00145 0.00145 2.04617 R23 3.09437 -0.03110 0.00000 -0.04613 -0.04586 3.04850 R24 2.04175 -0.00012 0.00000 0.00029 0.00029 2.04204 R25 2.04367 0.00019 0.00000 0.00105 0.00105 2.04472 A1 1.75744 0.02646 0.00000 0.02146 0.02135 1.77878 A2 1.85427 0.00432 0.00000 0.03013 0.03012 1.88439 A3 2.42275 -0.02372 0.00000 -0.00927 -0.01203 2.41072 A4 1.77171 0.00576 0.00000 -0.02647 -0.02691 1.74480 A5 1.75847 0.02151 0.00000 0.02912 0.02932 1.78778 A6 1.87058 -0.00333 0.00000 -0.00111 -0.00165 1.86893 A7 1.73596 -0.00410 0.00000 -0.02866 -0.02876 1.70721 A8 1.83229 0.00331 0.00000 0.02216 0.02215 1.85444 A9 1.74958 0.01944 0.00000 0.02643 0.02679 1.77637 A10 1.72614 0.00717 0.00000 0.01528 0.01488 1.74102 A11 2.43318 -0.02296 0.00000 -0.00618 -0.00819 2.42499 A12 1.81362 0.00354 0.00000 -0.03271 -0.03298 1.78063 A13 1.79685 -0.00098 0.00000 -0.01416 -0.01500 1.78185 A14 1.90654 -0.02503 0.00000 -0.02669 -0.02710 1.87944 A15 2.06066 0.03073 0.00000 0.02521 0.02438 2.08504 A16 2.28982 -0.00149 0.00000 0.01657 0.01570 2.30553 A17 1.90161 -0.02659 0.00000 -0.02553 -0.02611 1.87550 A18 2.06060 0.03115 0.00000 0.02211 0.02112 2.08172 A19 2.29985 -0.00055 0.00000 0.01811 0.01712 2.31698 A20 1.78277 -0.00488 0.00000 -0.04219 -0.04206 1.74071 A21 1.85078 -0.00330 0.00000 -0.01147 -0.01113 1.83965 A22 1.78342 0.00020 0.00000 -0.04027 -0.03999 1.74343 A23 1.97932 0.00806 0.00000 0.03026 0.02930 2.00862 A24 2.08916 -0.00645 0.00000 0.00929 0.00637 2.09553 A25 1.94169 0.00427 0.00000 0.03152 0.03043 1.97213 A26 2.00116 0.00579 0.00000 0.02352 0.02351 2.02467 A27 2.09554 -0.00031 0.00000 -0.00578 -0.00578 2.08976 A28 2.18550 -0.00553 0.00000 -0.01810 -0.01810 2.16740 A29 1.99110 0.00402 0.00000 0.02202 0.02185 2.01295 A30 2.19123 -0.00460 0.00000 -0.01843 -0.01846 2.17277 A31 2.09843 0.00052 0.00000 -0.00560 -0.00576 2.09267 A32 1.88791 -0.00728 0.00000 -0.03168 -0.03101 1.85691 A33 1.67169 0.00368 0.00000 -0.01596 -0.01580 1.65589 A34 1.84465 -0.00092 0.00000 -0.04536 -0.04458 1.80007 A35 1.96861 0.00712 0.00000 0.02720 0.02627 1.99488 A36 2.10720 -0.00515 0.00000 0.01982 0.01620 2.12340 A37 1.92672 0.00319 0.00000 0.02668 0.02569 1.95240 A38 1.91760 0.00013 0.00000 0.00790 0.00761 1.92521 A39 1.89262 -0.00169 0.00000 -0.01713 -0.01679 1.87582 A40 1.88251 0.00560 0.00000 0.02127 0.02112 1.90363 A41 1.89421 0.00139 0.00000 -0.00207 -0.00209 1.89213 A42 1.96649 -0.00329 0.00000 -0.00367 -0.00343 1.96307 A43 1.90918 -0.00216 0.00000 -0.00705 -0.00736 1.90182 A44 1.88502 0.00511 0.00000 0.02111 0.02003 1.90505 A45 1.92375 0.00103 0.00000 0.00332 0.00386 1.92762 A46 1.88199 -0.00229 0.00000 -0.01177 -0.01168 1.87031 A47 1.95941 -0.00348 0.00000 -0.00843 -0.00808 1.95132 A48 1.91683 -0.00168 0.00000 -0.00200 -0.00182 1.91502 A49 1.89539 0.00131 0.00000 -0.00246 -0.00265 1.89274 D1 0.76427 -0.01748 0.00000 -0.02659 -0.02659 0.73769 D2 -2.59388 -0.00116 0.00000 0.03652 0.03674 -2.55714 D3 -0.77004 0.01682 0.00000 0.03170 0.03138 -0.73866 D4 2.56525 -0.00065 0.00000 -0.03650 -0.03654 2.52871 D5 0.00152 0.00021 0.00000 0.01461 0.01502 0.01654 D6 2.58304 -0.01144 0.00000 0.04457 0.04567 2.62871 D7 -1.86753 -0.00673 0.00000 0.03894 0.03960 -1.82792 D8 -2.59134 0.00962 0.00000 -0.02362 -0.02435 -2.61569 D9 -0.00982 -0.00202 0.00000 0.00634 0.00630 -0.00352 D10 1.82280 0.00269 0.00000 0.00071 0.00024 1.82303 D11 1.88499 0.00713 0.00000 -0.00293 -0.00338 1.88162 D12 -1.81667 -0.00452 0.00000 0.02703 0.02728 -1.78939 D13 0.01595 0.00020 0.00000 0.02140 0.02121 0.03716 D14 -1.80146 -0.02892 0.00000 -0.12148 -0.12090 -1.92236 D15 1.11037 -0.00408 0.00000 -0.04119 -0.04071 1.06965 D16 0.47608 -0.01374 0.00000 -0.02557 -0.02508 0.45099 D17 -2.89528 0.01109 0.00000 0.05472 0.05511 -2.84018 D18 2.38995 -0.01303 0.00000 -0.02708 -0.02776 2.36219 D19 -0.98141 0.01180 0.00000 0.05321 0.05243 -0.92898 D20 2.94648 0.00283 0.00000 -0.00879 -0.00887 2.93761 D21 -1.25989 0.00831 0.00000 0.00145 0.00118 -1.25872 D22 0.77532 0.01186 0.00000 0.01469 0.01403 0.78936 D23 1.00558 -0.00315 0.00000 -0.03070 -0.03039 0.97519 D24 3.08239 0.00232 0.00000 -0.02046 -0.02034 3.06206 D25 -1.16558 0.00587 0.00000 -0.00722 -0.00748 -1.17306 D26 -0.81738 -0.02399 0.00000 -0.05138 -0.05111 -0.86849 D27 1.25944 -0.01852 0.00000 -0.04115 -0.04106 1.21837 D28 -2.98853 -0.01497 0.00000 -0.02791 -0.02821 -3.01674 D29 -0.45854 0.01647 0.00000 0.01282 0.01274 -0.44580 D30 2.93778 -0.00745 0.00000 -0.06160 -0.06192 2.87586 D31 1.77428 0.02816 0.00000 0.09100 0.09116 1.86544 D32 -1.11259 0.00424 0.00000 0.01658 0.01650 -1.09608 D33 -2.23365 0.00386 0.00000 -0.00717 -0.00646 -2.24010 D34 1.16267 -0.02006 0.00000 -0.08159 -0.08112 1.08156 D35 -1.08926 0.00459 0.00000 -0.00491 -0.00516 -1.09442 D36 -3.11905 -0.00268 0.00000 -0.01915 -0.01918 -3.13823 D37 1.19028 -0.00714 0.00000 -0.03155 -0.03170 1.15858 D38 -2.97355 -0.00201 0.00000 -0.02512 -0.02473 -2.99828 D39 1.27985 -0.00928 0.00000 -0.03936 -0.03875 1.24110 D40 -0.69400 -0.01374 0.00000 -0.05176 -0.05127 -0.74528 D41 0.70408 0.02670 0.00000 0.02392 0.02357 0.72766 D42 -1.32570 0.01942 0.00000 0.00968 0.00955 -1.31615 D43 2.98363 0.01496 0.00000 -0.00272 -0.00297 2.98066 D44 -1.09840 -0.00137 0.00000 -0.00638 -0.00708 -1.10548 D45 1.99805 -0.00272 0.00000 -0.01510 -0.01546 1.98260 D46 -3.08200 0.00184 0.00000 0.01810 0.01820 -3.06380 D47 0.01445 0.00048 0.00000 0.00938 0.00982 0.02428 D48 0.85276 -0.00750 0.00000 -0.08159 -0.08201 0.77074 D49 -2.33397 -0.00886 0.00000 -0.09030 -0.09039 -2.42437 D50 -1.03791 -0.00114 0.00000 -0.05041 -0.04995 -1.08786 D51 -3.10561 -0.00189 0.00000 -0.04232 -0.04184 3.13573 D52 1.11173 -0.00151 0.00000 -0.03636 -0.03536 1.07637 D53 -2.98872 0.00774 0.00000 0.02584 0.02613 -2.96258 D54 1.22676 0.00699 0.00000 0.03393 0.03425 1.26101 D55 -0.83908 0.00737 0.00000 0.03989 0.04072 -0.79836 D56 0.93058 -0.00312 0.00000 -0.07164 -0.07196 0.85862 D57 -1.13712 -0.00387 0.00000 -0.06355 -0.06385 -1.20097 D58 3.08022 -0.00349 0.00000 -0.05759 -0.05737 3.02285 D59 0.01662 -0.00066 0.00000 0.02058 0.02071 0.03733 D60 3.08323 -0.00140 0.00000 -0.01061 -0.00989 3.07334 D61 -3.07715 0.00060 0.00000 0.02936 0.02907 -3.04808 D62 -0.01054 -0.00014 0.00000 -0.00182 -0.00154 -0.01208 D63 1.26623 -0.00345 0.00000 -0.00136 -0.00053 1.26570 D64 3.09270 0.00028 0.00000 -0.02436 -0.02411 3.06860 D65 -0.85878 0.00828 0.00000 0.07516 0.07597 -0.78281 D66 -1.80476 -0.00250 0.00000 0.02869 0.02924 -1.77552 D67 0.02171 0.00123 0.00000 0.00570 0.00566 0.02737 D68 2.35341 0.00923 0.00000 0.10521 0.10574 2.45915 D69 -1.36865 0.00652 0.00000 -0.03979 -0.04044 -1.40909 D70 0.77771 0.00618 0.00000 -0.03442 -0.03476 0.74295 D71 2.84405 0.00698 0.00000 -0.04248 -0.04268 2.80137 D72 0.77716 -0.00796 0.00000 -0.10925 -0.10976 0.66740 D73 2.92351 -0.00830 0.00000 -0.10388 -0.10408 2.81943 D74 -1.29333 -0.00750 0.00000 -0.11194 -0.11200 -1.40533 D75 3.12598 0.00160 0.00000 -0.01155 -0.01149 3.11449 D76 -1.01086 0.00126 0.00000 -0.00618 -0.00581 -1.01666 D77 1.05549 0.00206 0.00000 -0.01424 -0.01373 1.04176 D78 0.04562 0.00091 0.00000 0.04673 0.04711 0.09273 D79 -2.07884 -0.00165 0.00000 0.03353 0.03370 -2.04514 D80 2.09376 0.00018 0.00000 0.04364 0.04361 2.13737 D81 2.16515 0.00284 0.00000 0.06893 0.06928 2.23443 D82 0.04068 0.00027 0.00000 0.05572 0.05587 0.09655 D83 -2.06991 0.00210 0.00000 0.06584 0.06578 -2.00412 D84 -2.00957 0.00093 0.00000 0.05898 0.05936 -1.95021 D85 2.14915 -0.00163 0.00000 0.04578 0.04595 2.19510 D86 0.03856 0.00020 0.00000 0.05589 0.05587 0.09443 Item Value Threshold Converged? Maximum Force 0.049724 0.000450 NO RMS Force 0.012688 0.000300 NO Maximum Displacement 0.145555 0.001800 NO RMS Displacement 0.034599 0.001200 NO Predicted change in Energy=-1.834917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.423287 -0.108846 0.141494 2 6 0 -0.431838 0.612178 1.053495 3 1 0 -0.054783 0.903491 2.010207 4 6 0 -0.414470 -0.884684 0.986021 5 1 0 -0.041998 -1.222671 1.930325 6 6 0 -1.555416 -1.161872 0.058541 7 6 0 -1.569436 0.960602 0.156139 8 8 0 -1.873446 -2.136194 -0.545900 9 8 0 -1.892953 1.970815 -0.382813 10 6 0 1.396092 1.424056 -0.391355 11 6 0 1.037317 0.797652 -1.605012 12 6 0 1.051256 -0.589831 -1.600867 13 6 0 1.378494 -1.187085 -0.363892 14 1 0 1.308092 2.497541 -0.388075 15 1 0 0.729369 1.393556 -2.439320 16 1 0 0.746719 -1.201255 -2.424379 17 1 0 1.315287 -2.263964 -0.360417 18 6 0 2.594435 0.924276 0.398111 19 1 0 2.620695 1.388159 1.373749 20 1 0 3.485388 1.216313 -0.143498 21 6 0 2.536005 -0.685674 0.482095 22 1 0 2.436113 -1.031045 1.501134 23 1 0 3.441682 -1.106163 0.065318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305969 0.000000 3 H 3.182252 1.068800 0.000000 4 C 2.313114 1.498482 2.091865 0.000000 5 H 3.179789 2.070622 2.127700 1.069897 0.000000 6 C 1.367093 2.323707 3.213506 1.496266 2.407842 7 C 1.368575 1.490227 2.394787 2.329749 3.201168 8 O 2.210198 3.491397 4.368170 2.457982 3.212541 9 O 2.209331 2.458400 3.200718 3.494781 4.356029 10 C 4.149864 2.467400 2.853686 3.241230 3.803086 11 C 3.980929 3.043102 3.778054 3.413412 4.212508 12 C 3.916583 3.269561 4.061181 2.987856 3.750335 13 C 3.983912 2.919526 3.472915 2.264604 2.698610 14 H 4.582236 2.942800 3.185935 4.036682 4.586687 15 H 4.342471 3.762806 4.544596 4.269860 5.151063 16 H 4.222084 4.095502 4.973722 3.616546 4.425605 17 H 4.344350 3.650176 4.186851 2.589858 2.859023 18 C 5.129399 3.112115 3.101232 3.559703 3.729322 19 H 5.403816 3.165859 2.792519 3.811609 3.770430 20 H 6.062154 4.140341 4.155612 4.571530 4.763595 21 C 5.004330 3.289226 3.401875 2.999808 3.005301 22 H 5.129604 3.335521 3.194705 2.900445 2.522293 23 H 5.949647 4.351246 4.477339 3.970724 3.953208 6 7 8 9 10 6 C 0.000000 7 C 2.124762 0.000000 8 O 1.189873 3.189895 0.000000 9 O 3.181580 1.189817 4.110292 0.000000 10 C 3.949788 3.051048 4.836233 3.334192 0.000000 11 C 3.650945 3.150137 4.266346 3.384754 1.412113 12 C 3.142548 3.515528 3.472475 4.087656 2.374357 13 C 2.964273 3.684193 3.392500 4.546983 2.611344 14 H 4.668023 3.307342 5.623041 3.244096 1.077091 15 H 4.241435 3.494046 4.776905 3.382162 2.153976 16 H 3.386188 4.086229 3.356793 4.604116 3.383361 17 H 3.103396 4.357325 3.196678 5.312876 3.689034 18 C 4.657101 4.171054 5.497236 4.673515 1.519560 19 H 5.066786 4.384355 6.025232 4.878321 2.148612 20 H 5.577301 5.070149 6.333904 5.436276 2.114178 21 C 4.140759 4.435213 4.754371 5.236475 2.552112 22 H 4.246233 4.671197 4.897347 5.594750 3.269659 23 H 4.997413 5.421353 5.448407 6.174702 3.285574 11 12 13 14 15 11 C 0.000000 12 C 1.387558 0.000000 13 C 2.365578 1.412057 0.000000 14 H 2.108050 3.326964 3.685377 0.000000 15 H 1.070516 2.177255 3.374681 2.400272 0.000000 16 H 2.179779 1.069932 2.155214 4.259432 2.594913 17 H 3.316590 2.100274 1.078738 4.761590 4.247657 18 C 2.540306 2.944458 2.552843 2.178974 3.427785 19 H 3.424733 3.901784 3.345794 2.461235 4.256364 20 H 2.881727 3.363195 3.203732 2.538105 3.591358 21 C 2.966873 2.559765 1.518861 3.521054 4.015196 22 H 3.866381 3.425625 2.149704 4.158420 4.931414 23 H 3.492203 2.959207 2.108913 4.212416 4.458526 16 17 18 19 20 16 H 0.000000 17 H 2.390095 0.000000 18 C 3.987278 3.518019 0.000000 19 H 4.964134 4.248461 1.080623 0.000000 20 H 4.306665 4.107155 1.082784 1.754783 0.000000 21 C 3.451805 2.165867 1.613198 2.258982 2.215908 22 H 4.276993 2.498342 2.250556 2.429576 2.975972 23 H 3.670212 2.458314 2.225143 2.933880 2.332255 21 22 23 21 C 0.000000 22 H 1.080601 0.000000 23 H 1.082019 1.754531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.454295 0.157640 -0.179137 2 6 0 0.424366 0.650818 -1.155689 3 1 0 0.046298 0.890544 -2.126220 4 6 0 0.566135 -0.838463 -1.069714 5 1 0 0.259947 -1.223721 -2.019717 6 6 0 1.702669 -0.982019 -0.107170 7 6 0 1.491163 1.128543 -0.231298 8 8 0 2.105844 -1.910491 0.518281 9 8 0 1.688249 2.172895 0.303630 10 6 0 -1.521741 1.274612 0.226920 11 6 0 -1.133309 0.702264 1.458019 12 6 0 -0.997804 -0.678600 1.471116 13 6 0 -1.222597 -1.319534 0.233143 14 1 0 -1.549657 2.351244 0.212468 15 1 0 -0.915768 1.335905 2.292992 16 1 0 -0.653477 -1.245658 2.310543 17 1 0 -1.043854 -2.383293 0.245126 18 6 0 -2.635780 0.640906 -0.589411 19 1 0 -2.683246 1.089848 -1.571218 20 1 0 -3.568427 0.840316 -0.076744 21 6 0 -2.402093 -0.954077 -0.651260 22 1 0 -2.235882 -1.296435 -1.662628 23 1 0 -3.269084 -1.465791 -0.254725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3004056 0.7553846 0.6234577 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 802.8190611416 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= 4.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005727 0.002060 -0.000917 Ang= -0.71 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) = -605.496390516 A.U. after 16 cycles NFock= 16 Conv=0.52D-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 8 0.009308130 -0.001002114 -0.027370682 2 6 0.029865193 -0.089321597 -0.026568358 3 1 -0.008168407 0.035509155 -0.008868438 4 6 0.039822695 0.115430602 -0.028349840 5 1 -0.006101211 -0.037395534 -0.012222337 6 6 -0.020157386 -0.084979535 0.034929896 7 6 -0.016594244 0.081014753 0.040653316 8 8 0.012400806 -0.007348039 -0.006760239 9 8 0.009947768 0.009006519 -0.004761126 10 6 -0.009733166 0.014356757 -0.014674319 11 6 0.010628338 -0.005476170 0.024046205 12 6 0.007568760 0.008432375 0.024520444 13 6 -0.012786675 -0.040164411 -0.010872462 14 1 -0.006618788 -0.000882914 0.004832087 15 1 -0.008367592 -0.002680292 0.001063077 16 1 -0.006715607 0.002519125 0.000481774 17 1 -0.001659131 0.000330555 0.001006619 18 6 -0.013448501 -0.030092925 0.005214404 19 1 0.001137106 -0.002783605 0.001105508 20 1 0.000161422 0.000533982 -0.000036368 21 6 -0.012358553 0.032741506 0.001867864 22 1 0.001388240 0.001333665 0.000789778 23 1 0.000480804 0.000918143 -0.000026801 ------------------------------------------------------------------- Cartesian Forces: Max 0.115430602 RMS 0.027802411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031506748 RMS 0.009646888 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 --- -0.07985 0.00110 0.00534 0.01000 0.01294 Eigenvalues --- 0.01492 0.01755 0.01933 0.02008 0.02575 Eigenvalues --- 0.02920 0.03022 0.03526 0.03675 0.03765 Eigenvalues --- 0.04690 0.04857 0.05012 0.05565 0.05721 Eigenvalues --- 0.06237 0.06542 0.06944 0.07484 0.07653 Eigenvalues --- 0.07771 0.08187 0.09787 0.10110 0.10787 Eigenvalues --- 0.11112 0.12742 0.13047 0.14353 0.15888 Eigenvalues --- 0.15966 0.19437 0.19722 0.21502 0.24581 Eigenvalues --- 0.24851 0.25735 0.27052 0.28138 0.28381 Eigenvalues --- 0.29040 0.30326 0.35508 0.35509 0.35776 Eigenvalues --- 0.35782 0.35803 0.35804 0.36021 0.36024 Eigenvalues --- 0.36747 0.37108 0.37109 0.41178 0.55284 Eigenvalues --- 0.65181 1.10355 1.147841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R12 R15 1 0.67280 0.55574 -0.14700 -0.11527 0.11080 R17 D49 D68 D15 D8 1 -0.10971 -0.10676 0.09812 -0.09559 -0.09298 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15586 0.02976 -0.02281 -0.07985 2 R2 0.15951 0.03603 0.00765 0.00110 3 R3 -0.01628 -0.00486 -0.00206 0.00534 4 R4 -0.05583 -0.14700 -0.00217 0.01000 5 R5 -0.03374 -0.00828 -0.00080 0.01294 6 R6 0.02259 0.67280 0.00940 0.01492 7 R7 -0.01489 -0.00273 -0.02682 0.01755 8 R8 -0.02714 -0.00454 0.00050 0.01933 9 R9 -0.08528 0.55574 0.01047 0.02008 10 R10 0.00064 0.00835 0.03458 0.02575 11 R11 0.00056 0.00929 -0.02677 0.02920 12 R12 -0.12395 -0.11527 0.01785 0.03022 13 R13 -0.00334 -0.00118 -0.01980 0.03526 14 R14 -0.03990 -0.00897 -0.00130 0.03675 15 R15 -0.14709 0.11080 0.00216 0.03765 16 R16 -0.00058 0.00137 -0.02829 0.04690 17 R17 -0.12504 -0.10971 0.00206 0.04857 18 R18 -0.00131 0.00096 -0.00634 0.05012 19 R19 -0.00128 -0.00205 0.00309 0.05565 20 R20 -0.04163 -0.00880 -0.01226 0.05721 21 R21 -0.00429 -0.00038 -0.02848 0.06237 22 R22 0.00150 0.00037 0.00133 0.06542 23 R23 -0.20862 0.01957 -0.01616 0.06944 24 R24 -0.00432 0.00002 0.00895 0.07484 25 R25 0.00054 0.00025 -0.00478 0.07653 26 A1 0.13406 -0.03894 -0.00900 0.07771 27 A2 0.05087 -0.00140 0.00262 0.08187 28 A3 -0.10732 0.04717 -0.00466 0.09787 29 A4 -0.00830 -0.04314 0.00346 0.10110 30 A5 0.10028 0.02495 -0.01928 0.10787 31 A6 -0.01809 -0.00215 -0.02689 0.11112 32 A7 -0.03300 -0.04839 0.00039 0.12742 33 A8 0.03113 -0.00634 -0.00384 0.13047 34 A9 0.09248 0.02485 0.00457 0.14353 35 A10 0.03907 -0.01705 0.00476 0.15888 36 A11 -0.09544 0.05304 0.00399 0.15966 37 A12 -0.02646 -0.04054 -0.00768 0.19437 38 A13 -0.00733 -0.03914 -0.00222 0.19722 39 A14 -0.10346 -0.02169 0.03394 0.21502 40 A15 0.10588 0.02359 0.00793 0.24581 41 A16 0.02838 -0.00238 -0.02543 0.24851 42 A17 -0.10680 -0.02185 0.00225 0.25735 43 A18 0.10071 0.01774 -0.00429 0.27052 44 A19 0.03380 0.00267 -0.00006 0.28138 45 A20 -0.06708 -0.04412 -0.00238 0.28381 46 A21 -0.03180 0.00372 -0.03016 0.29040 47 A22 -0.05032 -0.05467 0.00735 0.30326 48 A23 0.07613 0.01862 -0.00111 0.35508 49 A24 -0.03972 0.04191 -0.00009 0.35509 50 A25 0.06071 0.00377 -0.00205 0.35776 51 A26 0.06410 0.01310 -0.00176 0.35782 52 A27 -0.01911 0.00070 -0.00006 0.35803 53 A28 -0.04816 -0.01460 0.00004 0.35804 54 A29 0.05469 0.00963 0.00116 0.36021 55 A30 -0.04523 -0.01317 0.00044 0.36024 56 A31 -0.01838 0.00147 0.01467 0.36747 57 A32 -0.05473 -0.01481 -0.00070 0.37108 58 A33 -0.01354 -0.05122 0.00030 0.37109 59 A34 -0.05715 -0.03549 0.00727 0.41178 60 A35 0.06841 0.02044 0.00141 0.55284 61 A36 -0.02402 0.03581 0.05982 0.65181 62 A37 0.04847 0.00861 -0.00067 1.10355 63 A38 0.00722 0.00530 0.02248 1.14784 64 A39 -0.01575 -0.01587 0.000001000.00000 65 A40 0.04810 0.01117 0.000001000.00000 66 A41 0.00644 -0.00374 0.000001000.00000 67 A42 -0.02087 0.00808 0.000001000.00000 68 A43 -0.02604 -0.00638 0.000001000.00000 69 A44 0.04726 0.00914 0.000001000.00000 70 A45 0.01168 0.00303 0.000001000.00000 71 A46 -0.02110 -0.01296 0.000001000.00000 72 A47 -0.02919 0.01191 0.000001000.00000 73 A48 -0.01562 -0.00846 0.000001000.00000 74 A49 0.00658 -0.00396 0.000001000.00000 75 D1 -0.12701 0.02189 0.000001000.00000 76 D2 0.05125 0.01844 0.000001000.00000 77 D3 0.12575 -0.02362 0.000001000.00000 78 D4 -0.06810 -0.01359 0.000001000.00000 79 D5 0.01447 0.00152 0.000001000.00000 80 D6 -0.00291 0.09235 0.000001000.00000 81 D7 0.02106 0.05268 0.000001000.00000 82 D8 0.01382 -0.09298 0.000001000.00000 83 D9 -0.00356 -0.00216 0.000001000.00000 84 D10 0.02041 -0.04183 0.000001000.00000 85 D11 0.01860 -0.04883 0.000001000.00000 86 D12 0.00122 0.04200 0.000001000.00000 87 D13 0.02519 0.00233 0.000001000.00000 88 D14 -0.22697 -0.08476 0.000001000.00000 89 D15 0.00787 -0.09559 0.000001000.00000 90 D16 -0.09424 0.02745 0.000001000.00000 91 D17 0.14061 0.01663 0.000001000.00000 92 D18 -0.10009 0.01711 0.000001000.00000 93 D19 0.13476 0.00628 0.000001000.00000 94 D20 -0.01710 -0.02191 0.000001000.00000 95 D21 0.02731 -0.01846 0.000001000.00000 96 D22 0.06264 -0.03498 0.000001000.00000 97 D23 -0.06361 -0.00222 0.000001000.00000 98 D24 -0.01921 0.00123 0.000001000.00000 99 D25 0.01612 -0.01528 0.000001000.00000 100 D26 -0.15506 -0.01114 0.000001000.00000 101 D27 -0.11065 -0.00769 0.000001000.00000 102 D28 -0.07532 -0.02421 0.000001000.00000 103 D29 0.09902 -0.02486 0.000001000.00000 104 D30 -0.11732 -0.02361 0.000001000.00000 105 D31 0.19634 0.07634 0.000001000.00000 106 D32 -0.02000 0.07758 0.000001000.00000 107 D33 0.03500 -0.00322 0.000001000.00000 108 D34 -0.18134 -0.00197 0.000001000.00000 109 D35 0.02554 -0.01210 0.000001000.00000 110 D36 -0.02918 -0.01119 0.000001000.00000 111 D37 -0.06468 0.00176 0.000001000.00000 112 D38 -0.01163 0.00979 0.000001000.00000 113 D39 -0.06635 0.01070 0.000001000.00000 114 D40 -0.10185 0.02365 0.000001000.00000 115 D41 0.13120 0.00033 0.000001000.00000 116 D42 0.07647 0.00125 0.000001000.00000 117 D43 0.04097 0.01420 0.000001000.00000 118 D44 -0.01024 -0.01037 0.000001000.00000 119 D45 -0.07448 -0.02658 0.000001000.00000 120 D46 0.03682 0.00368 0.000001000.00000 121 D47 -0.02742 -0.01253 0.000001000.00000 122 D48 -0.12991 -0.09056 0.000001000.00000 123 D49 -0.19415 -0.10676 0.000001000.00000 124 D50 -0.05766 -0.01389 0.000001000.00000 125 D51 -0.06016 -0.00303 0.000001000.00000 126 D52 -0.04641 0.00739 0.000001000.00000 127 D53 0.07135 0.06046 0.000001000.00000 128 D54 0.06886 0.07132 0.000001000.00000 129 D55 0.08261 0.08174 0.000001000.00000 130 D56 -0.09888 -0.03700 0.000001000.00000 131 D57 -0.10137 -0.02613 0.000001000.00000 132 D58 -0.08763 -0.01572 0.000001000.00000 133 D59 0.02512 0.01122 0.000001000.00000 134 D60 -0.07336 -0.01125 0.000001000.00000 135 D61 0.09133 0.02766 0.000001000.00000 136 D62 -0.00715 0.00518 0.000001000.00000 137 D63 -0.01539 0.03887 0.000001000.00000 138 D64 -0.03246 -0.02065 0.000001000.00000 139 D65 0.12332 0.07577 0.000001000.00000 140 D66 0.08026 0.06122 0.000001000.00000 141 D67 0.06319 0.00170 0.000001000.00000 142 D68 0.21897 0.09812 0.000001000.00000 143 D69 -0.03476 -0.04661 0.000001000.00000 144 D70 -0.03182 -0.02350 0.000001000.00000 145 D71 -0.02989 -0.03418 0.000001000.00000 146 D72 -0.16944 -0.07403 0.000001000.00000 147 D73 -0.16650 -0.05092 0.000001000.00000 148 D74 -0.16458 -0.06160 0.000001000.00000 149 D75 -0.00890 0.02425 0.000001000.00000 150 D76 -0.00596 0.04736 0.000001000.00000 151 D77 -0.00403 0.03668 0.000001000.00000 152 D78 0.06339 -0.00204 0.000001000.00000 153 D79 0.03518 -0.02016 0.000001000.00000 154 D80 0.05639 -0.01723 0.000001000.00000 155 D81 0.09281 0.01816 0.000001000.00000 156 D82 0.06461 0.00003 0.000001000.00000 157 D83 0.08582 0.00297 0.000001000.00000 158 D84 0.06988 0.01429 0.000001000.00000 159 D85 0.04167 -0.00383 0.000001000.00000 160 D86 0.06289 -0.00090 0.000001000.00000 RFO step: Lambda0=6.054446112D-03 Lambda=-7.48820278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.03952318 RMS(Int)= 0.00230341 Iteration 2 RMS(Cart)= 0.00184783 RMS(Int)= 0.00136150 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00136149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58343 0.02992 0.00000 0.02695 0.02665 2.61008 R2 2.58623 0.03151 0.00000 0.03211 0.03223 2.61846 R3 2.01974 -0.00114 0.00000 -0.00267 -0.00267 2.01707 R4 2.83172 -0.01462 0.00000 -0.13535 -0.13616 2.69556 R5 2.81612 0.00023 0.00000 -0.00019 -0.00013 2.81599 R6 4.66271 -0.03094 0.00000 0.04511 0.04421 4.70692 R7 2.02181 -0.00110 0.00000 -0.00182 -0.00182 2.01999 R8 2.82753 0.00108 0.00000 0.00298 0.00298 2.83051 R9 4.27948 -0.03128 0.00000 -0.00379 -0.00335 4.27614 R10 2.24853 0.00614 0.00000 -0.00488 -0.00488 2.24366 R11 2.24843 0.00710 0.00000 -0.00405 -0.00405 2.24438 R12 2.66851 -0.01739 0.00000 -0.06775 -0.06750 2.60101 R13 2.03541 -0.00032 0.00000 -0.00275 -0.00275 2.03265 R14 2.87155 -0.00239 0.00000 -0.00379 -0.00391 2.86765 R15 2.62211 0.00099 0.00000 0.01088 0.01164 2.63374 R16 2.02298 0.00009 0.00000 0.00089 0.00089 2.02387 R17 2.66840 -0.01778 0.00000 -0.06724 -0.06678 2.60162 R18 2.02188 0.00010 0.00000 0.00084 0.00084 2.02272 R19 2.03852 -0.00023 0.00000 -0.00199 -0.00199 2.03653 R20 2.87023 -0.00211 0.00000 -0.00274 -0.00249 2.86774 R21 2.04208 -0.00017 0.00000 0.00014 0.00014 2.04222 R22 2.04617 0.00030 0.00000 0.00111 0.00111 2.04728 R23 3.04850 -0.02130 0.00000 -0.05879 -0.05859 2.98992 R24 2.04204 0.00019 0.00000 0.00109 0.00109 2.04313 R25 2.04472 0.00006 0.00000 0.00061 0.00061 2.04533 A1 1.77878 0.01772 0.00000 0.04437 0.04450 1.82329 A2 1.88439 0.00574 0.00000 0.06688 0.06884 1.95323 A3 2.41072 -0.02075 0.00000 -0.06756 -0.07210 2.33861 A4 1.74480 0.00222 0.00000 -0.03861 -0.04172 1.70308 A5 1.78778 0.01737 0.00000 0.04797 0.04828 1.83606 A6 1.86893 -0.00081 0.00000 0.00218 0.00193 1.87085 A7 1.70721 -0.00404 0.00000 -0.02180 -0.02384 1.68337 A8 1.85444 0.00516 0.00000 0.06138 0.06378 1.91822 A9 1.77637 0.01558 0.00000 0.04369 0.04406 1.82043 A10 1.74102 0.00782 0.00000 0.04377 0.04409 1.78511 A11 2.42499 -0.01993 0.00000 -0.06336 -0.06771 2.35728 A12 1.78063 0.00072 0.00000 -0.04206 -0.04702 1.73362 A13 1.78185 -0.00208 0.00000 -0.01600 -0.01994 1.76191 A14 1.87944 -0.01736 0.00000 -0.03075 -0.03269 1.84676 A15 2.08504 0.02190 0.00000 0.03504 0.03428 2.11932 A16 2.30553 -0.00208 0.00000 0.00923 0.00851 2.31404 A17 1.87550 -0.01885 0.00000 -0.03409 -0.03587 1.83962 A18 2.08172 0.02178 0.00000 0.03068 0.02997 2.11169 A19 2.31698 -0.00086 0.00000 0.01403 0.01340 2.33038 A20 1.74071 -0.00445 0.00000 -0.04090 -0.04109 1.69961 A21 1.83965 -0.00154 0.00000 -0.01593 -0.01504 1.82461 A22 1.74343 -0.00248 0.00000 -0.05349 -0.05339 1.69005 A23 2.00862 0.00555 0.00000 0.03036 0.02888 2.03750 A24 2.09553 -0.00363 0.00000 0.00441 0.00073 2.09627 A25 1.97213 0.00358 0.00000 0.03807 0.03654 2.00867 A26 2.02467 0.00374 0.00000 0.02738 0.02769 2.05236 A27 2.08976 0.00090 0.00000 -0.00045 -0.00093 2.08884 A28 2.16740 -0.00476 0.00000 -0.02881 -0.02924 2.13816 A29 2.01295 0.00251 0.00000 0.02393 0.02448 2.03744 A30 2.17277 -0.00402 0.00000 -0.02734 -0.02785 2.14492 A31 2.09267 0.00132 0.00000 -0.00039 -0.00110 2.09157 A32 1.85691 -0.00656 0.00000 -0.04212 -0.04230 1.81461 A33 1.65589 0.00436 0.00000 0.00355 0.00417 1.66006 A34 1.80007 -0.00350 0.00000 -0.05683 -0.05691 1.74316 A35 1.99488 0.00502 0.00000 0.02912 0.02824 2.02312 A36 2.12340 -0.00297 0.00000 0.00587 0.00147 2.12487 A37 1.95240 0.00291 0.00000 0.03455 0.03367 1.98608 A38 1.92521 0.00011 0.00000 0.00450 0.00468 1.92989 A39 1.87582 -0.00128 0.00000 -0.01143 -0.01140 1.86442 A40 1.90363 0.00455 0.00000 0.02631 0.02611 1.92973 A41 1.89213 0.00078 0.00000 -0.00067 -0.00077 1.89136 A42 1.96307 -0.00291 0.00000 -0.01337 -0.01332 1.94974 A43 1.90182 -0.00126 0.00000 -0.00578 -0.00587 1.89595 A44 1.90505 0.00410 0.00000 0.02368 0.02376 1.92881 A45 1.92762 0.00072 0.00000 0.00476 0.00469 1.93231 A46 1.87031 -0.00154 0.00000 -0.00913 -0.00903 1.86128 A47 1.95132 -0.00287 0.00000 -0.01209 -0.01200 1.93933 A48 1.91502 -0.00110 0.00000 -0.00616 -0.00646 1.90856 A49 1.89274 0.00068 0.00000 -0.00129 -0.00135 1.89139 D1 0.73769 -0.01686 0.00000 -0.08177 -0.08296 0.65473 D2 -2.55714 -0.00329 0.00000 -0.00364 -0.00399 -2.56113 D3 -0.73866 0.01628 0.00000 0.07971 0.08069 -0.65797 D4 2.52871 0.00229 0.00000 0.00514 0.00619 2.53490 D5 0.01654 0.00048 0.00000 0.00692 0.00807 0.02461 D6 2.62871 -0.00785 0.00000 0.01595 0.02038 2.64909 D7 -1.82792 -0.00438 0.00000 0.02073 0.02363 -1.80430 D8 -2.61569 0.00673 0.00000 -0.01343 -0.01711 -2.63281 D9 -0.00352 -0.00161 0.00000 -0.00441 -0.00481 -0.00832 D10 1.82303 0.00187 0.00000 0.00038 -0.00156 1.82147 D11 1.88162 0.00505 0.00000 -0.00779 -0.00942 1.87219 D12 -1.78939 -0.00328 0.00000 0.00124 0.00288 -1.78651 D13 0.03716 0.00020 0.00000 0.00602 0.00613 0.04329 D14 -1.92236 -0.02453 0.00000 -0.17690 -0.17248 -2.09484 D15 1.06965 -0.00590 0.00000 -0.08738 -0.08353 0.98612 D16 0.45099 -0.01117 0.00000 -0.04791 -0.04808 0.40291 D17 -2.84018 0.00747 0.00000 0.04160 0.04087 -2.79931 D18 2.36219 -0.00927 0.00000 -0.04105 -0.04268 2.31951 D19 -0.92898 0.00936 0.00000 0.04846 0.04627 -0.88271 D20 2.93761 0.00503 0.00000 0.03750 0.03806 2.97566 D21 -1.25872 0.00872 0.00000 0.04821 0.04827 -1.21044 D22 0.78936 0.01111 0.00000 0.06293 0.06286 0.85221 D23 0.97519 -0.00189 0.00000 -0.02066 -0.02064 0.95456 D24 3.06206 0.00180 0.00000 -0.00996 -0.01042 3.05164 D25 -1.17306 0.00419 0.00000 0.00477 0.00416 -1.16889 D26 -0.86849 -0.01886 0.00000 -0.06473 -0.06416 -0.93265 D27 1.21837 -0.01517 0.00000 -0.05403 -0.05394 1.16444 D28 -3.01674 -0.01278 0.00000 -0.03931 -0.03936 -3.05610 D29 -0.44580 0.01346 0.00000 0.05432 0.05505 -0.39075 D30 2.87586 -0.00513 0.00000 -0.03986 -0.03892 2.83694 D31 1.86544 0.02455 0.00000 0.17036 0.16713 2.03257 D32 -1.09608 0.00596 0.00000 0.07619 0.07316 -1.02293 D33 -2.24010 0.00158 0.00000 0.00063 0.00217 -2.23793 D34 1.08156 -0.01701 0.00000 -0.09354 -0.09180 0.98976 D35 -1.09442 0.00349 0.00000 0.02073 0.02023 -1.07419 D36 -3.13823 -0.00190 0.00000 -0.00141 -0.00109 -3.13931 D37 1.15858 -0.00553 0.00000 -0.02742 -0.02638 1.13220 D38 -2.99828 -0.00436 0.00000 -0.04567 -0.04612 -3.04440 D39 1.24110 -0.00974 0.00000 -0.06782 -0.06743 1.17367 D40 -0.74528 -0.01338 0.00000 -0.09383 -0.09273 -0.83800 D41 0.72766 0.02142 0.00000 0.07445 0.07325 0.80091 D42 -1.31615 0.01603 0.00000 0.05230 0.05194 -1.26421 D43 2.98066 0.01240 0.00000 0.02629 0.02664 3.00730 D44 -1.10548 0.00006 0.00000 0.00389 0.00347 -1.10201 D45 1.98260 -0.00245 0.00000 -0.03419 -0.03456 1.94803 D46 -3.06380 0.00233 0.00000 0.03459 0.03472 -3.02907 D47 0.02428 -0.00017 0.00000 -0.00350 -0.00331 0.02097 D48 0.77074 -0.00721 0.00000 -0.08633 -0.08651 0.68423 D49 -2.42437 -0.00972 0.00000 -0.12441 -0.12454 -2.54891 D50 -1.08786 -0.00120 0.00000 -0.01287 -0.01248 -1.10034 D51 3.13573 -0.00145 0.00000 -0.00785 -0.00745 3.12829 D52 1.07637 -0.00170 0.00000 -0.00881 -0.00805 1.06832 D53 -2.96258 0.00716 0.00000 0.07046 0.07062 -2.89196 D54 1.26101 0.00691 0.00000 0.07547 0.07566 1.33667 D55 -0.79836 0.00666 0.00000 0.07452 0.07506 -0.72330 D56 0.85862 -0.00300 0.00000 -0.04565 -0.04620 0.81242 D57 -1.20097 -0.00325 0.00000 -0.04063 -0.04117 -1.24214 D58 3.02285 -0.00350 0.00000 -0.04159 -0.04177 2.98108 D59 0.03733 -0.00039 0.00000 0.00547 0.00567 0.04301 D60 3.07334 -0.00233 0.00000 -0.03596 -0.03501 3.03833 D61 -3.04808 0.00203 0.00000 0.04437 0.04382 -3.00426 D62 -0.01208 0.00009 0.00000 0.00293 0.00314 -0.00894 D63 1.26570 -0.00444 0.00000 -0.02368 -0.02279 1.24291 D64 3.06860 -0.00079 0.00000 -0.03008 -0.02999 3.03861 D65 -0.78281 0.00775 0.00000 0.08448 0.08478 -0.69803 D66 -1.77552 -0.00225 0.00000 0.01756 0.01840 -1.75712 D67 0.02737 0.00141 0.00000 0.01116 0.01120 0.03857 D68 2.45915 0.00994 0.00000 0.12573 0.12597 2.58512 D69 -1.40909 0.00641 0.00000 0.01146 0.01024 -1.39884 D70 0.74295 0.00606 0.00000 0.01538 0.01458 0.75753 D71 2.80137 0.00636 0.00000 0.01109 0.01024 2.81160 D72 0.66740 -0.00699 0.00000 -0.08810 -0.08844 0.57896 D73 2.81943 -0.00735 0.00000 -0.08417 -0.08410 2.73533 D74 -1.40533 -0.00704 0.00000 -0.08847 -0.08845 -1.49378 D75 3.11449 0.00220 0.00000 0.02236 0.02249 3.13698 D76 -1.01666 0.00184 0.00000 0.02629 0.02683 -0.98983 D77 1.04176 0.00214 0.00000 0.02200 0.02248 1.06424 D78 0.09273 0.00071 0.00000 0.01116 0.01104 0.10377 D79 -2.04514 -0.00115 0.00000 -0.00328 -0.00340 -2.04854 D80 2.13737 0.00060 0.00000 0.01035 0.01016 2.14753 D81 2.23443 0.00212 0.00000 0.02663 0.02658 2.26101 D82 0.09655 0.00026 0.00000 0.01219 0.01214 0.10869 D83 -2.00412 0.00202 0.00000 0.02582 0.02571 -1.97842 D84 -1.95021 0.00039 0.00000 0.01332 0.01339 -1.93682 D85 2.19510 -0.00147 0.00000 -0.00112 -0.00105 2.19405 D86 0.09443 0.00029 0.00000 0.01252 0.01252 0.10694 Item Value Threshold Converged? Maximum Force 0.031507 0.000450 NO RMS Force 0.009647 0.000300 NO Maximum Displacement 0.165087 0.001800 NO RMS Displacement 0.040452 0.001200 NO Predicted change in Energy=-4.311843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.378600 -0.104787 0.096187 2 6 0 -0.413299 0.581979 1.046612 3 1 0 -0.024129 0.936794 1.975037 4 6 0 -0.384191 -0.841907 0.966585 5 1 0 0.003698 -1.249649 1.875381 6 6 0 -1.518202 -1.184266 0.049887 7 6 0 -1.544887 0.999396 0.171488 8 8 0 -1.786086 -2.163495 -0.565749 9 8 0 -1.835438 2.022266 -0.357557 10 6 0 1.406928 1.439245 -0.421696 11 6 0 1.022727 0.793540 -1.574915 12 6 0 1.038833 -0.600076 -1.570415 13 6 0 1.390237 -1.211610 -0.388089 14 1 0 1.288193 2.508142 -0.402994 15 1 0 0.646890 1.362132 -2.401027 16 1 0 0.670854 -1.188327 -2.385439 17 1 0 1.303309 -2.285618 -0.369315 18 6 0 2.566869 0.906244 0.398812 19 1 0 2.580651 1.362748 1.378258 20 1 0 3.474463 1.187431 -0.121675 21 6 0 2.504556 -0.672120 0.489509 22 1 0 2.377928 -0.998777 1.512350 23 1 0 3.428013 -1.089930 0.109864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.288528 0.000000 3 H 3.187240 1.067389 0.000000 4 C 2.297522 1.426430 2.076150 0.000000 5 H 3.186155 2.053194 2.188890 1.068935 0.000000 6 C 1.381195 2.309522 3.230689 1.497841 2.377579 7 C 1.385629 1.490157 2.359960 2.317281 3.218628 8 O 2.242211 3.467259 4.378571 2.461698 3.161892 9 O 2.241710 2.463452 3.146440 3.473177 4.367363 10 C 4.120978 2.490796 2.836320 3.215445 3.804704 11 C 3.894689 2.996554 3.703861 3.333666 4.137341 12 C 3.834282 3.217883 4.007753 2.918877 3.656085 13 C 3.957741 2.920286 3.492912 2.262833 2.654663 14 H 4.530116 2.950684 3.137890 3.986909 4.578418 15 H 4.188259 3.690373 4.447596 4.154723 5.052006 16 H 4.078198 4.011028 4.900295 3.531174 4.313171 17 H 4.304552 3.629698 4.200240 2.591638 2.793006 18 C 5.056820 3.066953 3.032934 3.476659 3.660326 19 H 5.328370 3.111804 2.706004 3.717561 3.703031 20 H 5.997969 4.104408 4.086461 4.493521 4.687622 21 C 4.931711 3.224439 3.345092 2.932795 2.916929 22 H 5.042746 3.241397 3.119358 2.819888 2.414891 23 H 5.889605 4.292838 4.416306 3.915148 3.855969 6 7 8 9 10 6 C 0.000000 7 C 2.187208 0.000000 8 O 1.187291 3.256621 0.000000 9 O 3.247844 1.187675 4.191226 0.000000 10 C 3.957473 3.042786 4.816205 3.294991 0.000000 11 C 3.606663 3.112064 4.201417 3.340784 1.376394 12 C 3.083032 3.502591 3.381390 4.075431 2.369363 13 C 2.941359 3.717072 3.320644 4.567698 2.651121 14 H 4.659917 3.260780 5.594808 3.161521 1.075633 15 H 4.144725 3.399014 4.660221 3.282300 2.121639 16 H 3.274568 4.029084 3.209171 4.549913 3.361878 17 H 3.057717 4.381324 3.098042 5.330078 3.726672 18 C 4.602151 4.119089 5.413123 4.604119 1.517494 19 H 5.005242 4.313743 5.939861 4.790601 2.150189 20 H 5.530017 5.031418 6.252942 5.380301 2.104310 21 C 4.078988 4.392389 4.663408 5.178106 2.548125 22 H 4.165697 4.602073 4.797299 5.511416 3.259958 23 H 4.947478 5.394331 5.366174 6.132549 3.280864 11 12 13 14 15 11 C 0.000000 12 C 1.393717 0.000000 13 C 2.358866 1.376718 0.000000 14 H 2.093736 3.329575 3.721181 0.000000 15 H 1.070986 2.166517 3.350915 2.390971 0.000000 16 H 2.169921 1.070379 2.123078 4.239702 2.550619 17 H 3.318646 2.086538 1.077684 4.793902 4.226679 18 C 2.508521 2.912345 2.547348 2.200904 3.425383 19 H 3.387087 3.863231 3.341315 2.480974 4.245283 20 H 2.877163 3.350570 3.189102 2.569668 3.636088 21 C 2.933568 2.529193 1.517542 3.519966 3.993031 22 H 3.818400 3.384608 2.152324 4.141804 4.887218 23 H 3.488745 2.961668 2.101260 4.217579 4.477927 16 17 18 19 20 16 H 0.000000 17 H 2.380925 0.000000 18 C 3.966630 3.517754 0.000000 19 H 4.931604 4.242191 1.080695 0.000000 20 H 4.316141 4.103328 1.083374 1.754832 0.000000 21 C 3.448805 2.187224 1.582195 2.221790 2.184535 22 H 4.259435 2.520204 2.214672 2.374000 2.941416 23 H 3.719965 2.484683 2.193119 2.888334 2.289572 21 22 23 21 C 0.000000 22 H 1.081176 0.000000 23 H 1.082344 1.754409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.424491 0.151091 -0.152133 2 6 0 0.420084 0.634196 -1.145270 3 1 0 0.016943 0.951323 -2.081341 4 6 0 0.537882 -0.785364 -1.069937 5 1 0 0.215124 -1.226599 -1.988502 6 6 0 1.680575 -1.012410 -0.128539 7 6 0 1.482041 1.162741 -0.243352 8 8 0 2.035273 -1.961563 0.490297 9 8 0 1.652366 2.207567 0.295070 10 6 0 -1.512110 1.289457 0.283479 11 6 0 -1.088607 0.681346 1.443352 12 6 0 -0.959142 -0.706317 1.434562 13 6 0 -1.218231 -1.345011 0.242800 14 1 0 -1.505138 2.364990 0.270503 15 1 0 -0.792756 1.281724 2.279431 16 1 0 -0.550178 -1.257226 2.256121 17 1 0 -1.019340 -2.403997 0.222994 18 6 0 -2.591427 0.642722 -0.564811 19 1 0 -2.630784 1.100372 -1.543028 20 1 0 -3.534844 0.825081 -0.064405 21 6 0 -2.362784 -0.920060 -0.658503 22 1 0 -2.179864 -1.226435 -1.679100 23 1 0 -3.245899 -1.433805 -0.301232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890988 0.7818289 0.6336796 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 807.6911606838 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= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006227 -0.002349 0.001659 Ang= -0.79 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) = -605.540296514 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 8 0.006029350 -0.000280326 -0.030763086 2 6 0.013817254 -0.063564372 -0.009405406 3 1 -0.002860524 0.029647189 -0.010211896 4 6 0.017862487 0.084800791 -0.008452139 5 1 -0.001590825 -0.031768096 -0.013897699 6 6 -0.009407683 -0.047825578 0.026351846 7 6 -0.006707469 0.043613490 0.028527189 8 8 0.004607365 -0.006397308 -0.002454974 9 8 0.002498707 0.007006454 0.000365211 10 6 0.001247350 0.013007875 -0.011490297 11 6 0.005103344 0.005284173 0.010201823 12 6 0.005010462 -0.001908912 0.011000182 13 6 0.000879127 -0.033521968 -0.008695290 14 1 -0.004014946 -0.000742600 0.004513993 15 1 -0.007880677 -0.002405414 0.001404680 16 1 -0.006052900 0.002298562 0.000521627 17 1 -0.000879046 0.000402308 0.001885109 18 6 -0.011006191 -0.016292934 0.005267180 19 1 0.001482148 -0.001051803 0.000682205 20 1 0.000218484 0.001795744 0.000841335 21 6 -0.010638471 0.018461377 0.002486527 22 1 0.001578552 -0.000440968 0.000257069 23 1 0.000704102 -0.000117686 0.001064813 ------------------------------------------------------------------- Cartesian Forces: Max 0.084800791 RMS 0.018605878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018647785 RMS 0.006149689 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 --- -0.07998 0.00147 0.00512 0.00972 0.01291 Eigenvalues --- 0.01309 0.01514 0.01842 0.01983 0.02758 Eigenvalues --- 0.02853 0.03168 0.03521 0.03576 0.03640 Eigenvalues --- 0.04724 0.04927 0.05052 0.05586 0.06037 Eigenvalues --- 0.06248 0.06762 0.06949 0.07567 0.07889 Eigenvalues --- 0.07958 0.08659 0.09964 0.10211 0.10517 Eigenvalues --- 0.10905 0.12901 0.12945 0.14395 0.15793 Eigenvalues --- 0.15915 0.19397 0.19887 0.21987 0.24891 Eigenvalues --- 0.25087 0.25749 0.26988 0.28385 0.28534 Eigenvalues --- 0.29086 0.30208 0.35509 0.35509 0.35777 Eigenvalues --- 0.35782 0.35803 0.35804 0.36021 0.36024 Eigenvalues --- 0.36737 0.37108 0.37109 0.41133 0.55864 Eigenvalues --- 0.64702 1.10355 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 R4 R15 R12 1 0.66918 0.56491 -0.15055 0.12237 -0.10966 D49 R17 D15 D68 D8 1 -0.10383 -0.10294 -0.10123 0.09467 -0.09247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.12962 0.03425 -0.00522 -0.07998 2 R2 0.13584 0.04190 0.00045 0.00147 3 R3 -0.01131 -0.00438 -0.00259 0.00512 4 R4 -0.09779 -0.15055 0.00109 0.00972 5 R5 -0.02127 -0.00615 -0.01185 0.01291 6 R6 -0.10567 0.66918 -0.02937 0.01309 7 R7 -0.01009 -0.00262 0.01039 0.01514 8 R8 -0.01617 -0.00267 -0.00116 0.01842 9 R9 -0.17262 0.56491 0.00423 0.01983 10 R10 -0.00163 0.01024 0.01360 0.02758 11 R11 -0.00133 0.01088 0.00746 0.02853 12 R12 -0.10389 -0.10966 0.02381 0.03168 13 R13 -0.00324 -0.00101 -0.01596 0.03521 14 R14 -0.02692 -0.00692 -0.00760 0.03576 15 R15 -0.11221 0.12237 -0.00933 0.03640 16 R16 0.00001 0.00176 -0.00855 0.04724 17 R17 -0.10396 -0.10294 -0.01533 0.04927 18 R18 -0.00047 0.00133 -0.02036 0.05052 19 R19 -0.00163 -0.00210 0.01556 0.05586 20 R20 -0.02581 -0.00722 0.02330 0.06037 21 R21 -0.00264 -0.00012 -0.00802 0.06248 22 R22 0.00141 0.00043 -0.00107 0.06762 23 R23 -0.18692 0.02970 -0.00564 0.06949 24 R24 -0.00225 0.00003 -0.00009 0.07567 25 R25 0.00060 0.00050 -0.00501 0.07889 26 A1 0.14165 -0.03725 -0.00087 0.07958 27 A2 0.08257 0.00171 -0.00270 0.08659 28 A3 -0.15772 0.03058 0.01003 0.09964 29 A4 -0.01879 -0.04217 0.00596 0.10211 30 A5 0.10308 0.02738 -0.01173 0.10517 31 A6 -0.00974 -0.00565 0.00558 0.10905 32 A7 -0.02337 -0.04543 -0.00112 0.12901 33 A8 0.06937 -0.00173 -0.00092 0.12945 34 A9 0.09616 0.02877 0.00219 0.14395 35 A10 0.06146 -0.01710 0.00265 0.15793 36 A11 -0.14917 0.03708 0.00224 0.15915 37 A12 -0.03868 -0.03921 -0.00095 0.19397 38 A13 -0.01238 -0.03873 -0.00050 0.19887 39 A14 -0.09210 -0.01969 0.01626 0.21987 40 A15 0.09202 0.02457 -0.00422 0.24891 41 A16 0.01524 -0.00509 -0.01103 0.25087 42 A17 -0.09548 -0.01921 0.00112 0.25749 43 A18 0.08631 0.01821 -0.00235 0.26988 44 A19 0.02009 0.00040 0.00042 0.28385 45 A20 -0.05862 -0.03896 -0.00117 0.28534 46 A21 -0.02220 0.00492 -0.01049 0.29086 47 A22 -0.05267 -0.05172 0.00414 0.30208 48 A23 0.06503 0.01621 -0.00028 0.35509 49 A24 -0.05229 0.03417 0.00001 0.35509 50 A25 0.05846 -0.00195 -0.00058 0.35777 51 A26 0.06073 0.01221 -0.00072 0.35782 52 A27 -0.01515 0.00291 0.00006 0.35803 53 A28 -0.05029 -0.01614 0.00013 0.35804 54 A29 0.05385 0.00975 0.00026 0.36021 55 A30 -0.04816 -0.01557 0.00015 0.36024 56 A31 -0.01569 0.00340 0.00436 0.36737 57 A32 -0.05876 -0.01196 0.00020 0.37108 58 A33 0.01358 -0.04643 0.00028 0.37109 59 A34 -0.06245 -0.03411 0.00962 0.41133 60 A35 0.06179 0.01869 0.00137 0.55864 61 A36 -0.04528 0.02772 0.02967 0.64702 62 A37 0.05144 0.00443 0.00015 1.10355 63 A38 0.00591 0.00459 0.01347 1.14714 64 A39 -0.01427 -0.01664 0.000001000.00000 65 A40 0.04824 0.01148 0.000001000.00000 66 A41 0.00354 -0.00557 0.000001000.00000 67 A42 -0.02351 0.01129 0.000001000.00000 68 A43 -0.02102 -0.00707 0.000001000.00000 69 A44 0.04782 0.00815 0.000001000.00000 70 A45 0.00904 0.00249 0.000001000.00000 71 A46 -0.01768 -0.01296 0.000001000.00000 72 A47 -0.02882 0.01544 0.000001000.00000 73 A48 -0.01468 -0.00896 0.000001000.00000 74 A49 0.00362 -0.00586 0.000001000.00000 75 D1 -0.18767 0.01157 0.000001000.00000 76 D2 -0.00553 0.00849 0.000001000.00000 77 D3 0.18514 -0.01340 0.000001000.00000 78 D4 -0.00145 -0.00303 0.000001000.00000 79 D5 0.01622 0.00043 0.000001000.00000 80 D6 -0.02423 0.09055 0.000001000.00000 81 D7 0.01040 0.05192 0.000001000.00000 82 D8 0.03484 -0.09247 0.000001000.00000 83 D9 -0.00561 -0.00235 0.000001000.00000 84 D10 0.02901 -0.04098 0.000001000.00000 85 D11 0.02543 -0.05072 0.000001000.00000 86 D12 -0.01502 0.03940 0.000001000.00000 87 D13 0.01961 0.00078 0.000001000.00000 88 D14 -0.23755 -0.08961 0.000001000.00000 89 D15 -0.01487 -0.10123 0.000001000.00000 90 D16 -0.12491 0.02131 0.000001000.00000 91 D17 0.09778 0.00970 0.000001000.00000 92 D18 -0.12045 0.00633 0.000001000.00000 93 D19 0.10224 -0.00529 0.000001000.00000 94 D20 0.02101 -0.01753 0.000001000.00000 95 D21 0.06231 -0.01323 0.000001000.00000 96 D22 0.09982 -0.03250 0.000001000.00000 97 D23 -0.05828 -0.00050 0.000001000.00000 98 D24 -0.01698 0.00380 0.000001000.00000 99 D25 0.02054 -0.01547 0.000001000.00000 100 D26 -0.15792 -0.01207 0.000001000.00000 101 D27 -0.11663 -0.00777 0.000001000.00000 102 D28 -0.07911 -0.02705 0.000001000.00000 103 D29 0.13246 -0.01862 0.000001000.00000 104 D30 -0.08246 -0.01676 0.000001000.00000 105 D31 0.22291 0.08684 0.000001000.00000 106 D32 0.00799 0.08871 0.000001000.00000 107 D33 0.04452 0.00415 0.000001000.00000 108 D34 -0.17041 0.00602 0.000001000.00000 109 D35 0.03796 -0.00911 0.000001000.00000 110 D36 -0.01800 -0.01069 0.000001000.00000 111 D37 -0.06292 0.00182 0.000001000.00000 112 D38 -0.04025 0.00932 0.000001000.00000 113 D39 -0.09621 0.00774 0.000001000.00000 114 D40 -0.14112 0.02025 0.000001000.00000 115 D41 0.15285 0.00552 0.000001000.00000 116 D42 0.09689 0.00394 0.000001000.00000 117 D43 0.05198 0.01645 0.000001000.00000 118 D44 -0.00101 -0.01429 0.000001000.00000 119 D45 -0.05985 -0.02720 0.000001000.00000 120 D46 0.03803 -0.00248 0.000001000.00000 121 D47 -0.02081 -0.01539 0.000001000.00000 122 D48 -0.11343 -0.09093 0.000001000.00000 123 D49 -0.17227 -0.10383 0.000001000.00000 124 D50 -0.04265 -0.01123 0.000001000.00000 125 D51 -0.04176 0.00266 0.000001000.00000 126 D52 -0.03437 0.01466 0.000001000.00000 127 D53 0.07265 0.05836 0.000001000.00000 128 D54 0.07355 0.07225 0.000001000.00000 129 D55 0.08093 0.08425 0.000001000.00000 130 D56 -0.07926 -0.03409 0.000001000.00000 131 D57 -0.07837 -0.02020 0.000001000.00000 132 D58 -0.07098 -0.00820 0.000001000.00000 133 D59 0.01852 0.01096 0.000001000.00000 134 D60 -0.06083 -0.00753 0.000001000.00000 135 D61 0.07694 0.02312 0.000001000.00000 136 D62 -0.00242 0.00464 0.000001000.00000 137 D63 -0.03827 0.03636 0.000001000.00000 138 D64 -0.03237 -0.01778 0.000001000.00000 139 D65 0.10933 0.07508 0.000001000.00000 140 D66 0.04165 0.05596 0.000001000.00000 141 D67 0.04755 0.00181 0.000001000.00000 142 D68 0.18925 0.09467 0.000001000.00000 143 D69 0.00116 -0.04358 0.000001000.00000 144 D70 0.00423 -0.01639 0.000001000.00000 145 D71 0.00308 -0.02963 0.000001000.00000 146 D72 -0.14039 -0.07156 0.000001000.00000 147 D73 -0.13732 -0.04436 0.000001000.00000 148 D74 -0.13847 -0.05761 0.000001000.00000 149 D75 0.00268 0.02374 0.000001000.00000 150 D76 0.00575 0.05093 0.000001000.00000 151 D77 0.00460 0.03768 0.000001000.00000 152 D78 0.04485 -0.00496 0.000001000.00000 153 D79 0.01961 -0.02476 0.000001000.00000 154 D80 0.04253 -0.02135 0.000001000.00000 155 D81 0.07077 0.01740 0.000001000.00000 156 D82 0.04553 -0.00240 0.000001000.00000 157 D83 0.06845 0.00101 0.000001000.00000 158 D84 0.04713 0.01283 0.000001000.00000 159 D85 0.02190 -0.00697 0.000001000.00000 160 D86 0.04482 -0.00356 0.000001000.00000 RFO step: Lambda0=3.391400609D-04 Lambda=-5.23736033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.04873067 RMS(Int)= 0.00263037 Iteration 2 RMS(Cart)= 0.00217115 RMS(Int)= 0.00160284 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00160281 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00160281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61008 0.01634 0.00000 0.02014 0.02007 2.63015 R2 2.61846 0.01828 0.00000 0.02688 0.02691 2.64537 R3 2.01707 -0.00007 0.00000 0.00098 0.00098 2.01806 R4 2.69556 -0.01088 0.00000 -0.09528 -0.09534 2.60022 R5 2.81599 0.00146 0.00000 0.00885 0.00883 2.82482 R6 4.70692 -0.01578 0.00000 -0.07517 -0.07610 4.63083 R7 2.01999 -0.00028 0.00000 0.00019 0.00019 2.02018 R8 2.83051 0.00198 0.00000 0.00965 0.00968 2.84019 R9 4.27614 -0.01379 0.00000 -0.05899 -0.05809 4.21805 R10 2.24366 0.00551 0.00000 -0.00069 -0.00069 2.24296 R11 2.24438 0.00526 0.00000 -0.00127 -0.00127 2.24311 R12 2.60101 -0.00605 0.00000 -0.01425 -0.01454 2.58647 R13 2.03265 -0.00022 0.00000 -0.00193 -0.00193 2.03072 R14 2.86765 0.00017 0.00000 0.00444 0.00404 2.87169 R15 2.63374 0.00897 0.00000 0.02347 0.02339 2.65713 R16 2.02387 0.00040 0.00000 0.00180 0.00180 2.02567 R17 2.60162 -0.00556 0.00000 -0.01032 -0.01008 2.59154 R18 2.02272 0.00042 0.00000 0.00186 0.00186 2.02459 R19 2.03653 -0.00030 0.00000 -0.00179 -0.00179 2.03474 R20 2.86774 0.00033 0.00000 0.00543 0.00597 2.87371 R21 2.04222 0.00019 0.00000 0.00134 0.00134 2.04356 R22 2.04728 0.00024 0.00000 0.00102 0.00102 2.04830 R23 2.98992 -0.00584 0.00000 -0.01497 -0.01475 2.97517 R24 2.04313 0.00019 0.00000 0.00120 0.00120 2.04432 R25 2.04533 0.00027 0.00000 0.00133 0.00133 2.04666 A1 1.82329 0.00859 0.00000 0.04551 0.04415 1.86744 A2 1.95323 0.00737 0.00000 0.09421 0.09627 2.04950 A3 2.33861 -0.01491 0.00000 -0.09382 -0.09713 2.24149 A4 1.70308 -0.00185 0.00000 -0.04964 -0.05286 1.65021 A5 1.83606 0.00962 0.00000 0.03583 0.03530 1.87136 A6 1.87085 0.00050 0.00000 0.00290 0.00313 1.87399 A7 1.68337 -0.00232 0.00000 -0.01247 -0.01451 1.66886 A8 1.91822 0.00730 0.00000 0.09742 0.10088 2.01910 A9 1.82043 0.00911 0.00000 0.03763 0.03736 1.85779 A10 1.78511 0.00649 0.00000 0.05196 0.05284 1.83796 A11 2.35728 -0.01482 0.00000 -0.09729 -0.10232 2.25496 A12 1.73362 -0.00309 0.00000 -0.05829 -0.06621 1.66740 A13 1.76191 -0.00221 0.00000 -0.01937 -0.02363 1.73828 A14 1.84676 -0.00776 0.00000 -0.01190 -0.01494 1.83181 A15 2.11932 0.01053 0.00000 0.02052 0.02070 2.14002 A16 2.31404 -0.00194 0.00000 -0.00288 -0.00269 2.31134 A17 1.83962 -0.00839 0.00000 -0.01176 -0.01468 1.82494 A18 2.11169 0.01014 0.00000 0.01554 0.01592 2.12760 A19 2.33038 -0.00119 0.00000 -0.00015 0.00020 2.33058 A20 1.69961 -0.00232 0.00000 -0.02495 -0.02521 1.67440 A21 1.82461 -0.00083 0.00000 -0.01705 -0.01607 1.80855 A22 1.69005 -0.00398 0.00000 -0.04548 -0.04586 1.64419 A23 2.03750 0.00272 0.00000 0.02177 0.02066 2.05816 A24 2.09627 -0.00155 0.00000 0.00063 -0.00134 2.09493 A25 2.00867 0.00268 0.00000 0.02544 0.02441 2.03308 A26 2.05236 0.00174 0.00000 0.01834 0.01838 2.07074 A27 2.08884 0.00145 0.00000 0.00617 0.00594 2.09477 A28 2.13816 -0.00339 0.00000 -0.02729 -0.02758 2.11058 A29 2.03744 0.00148 0.00000 0.02045 0.02096 2.05840 A30 2.14492 -0.00334 0.00000 -0.02976 -0.03021 2.11471 A31 2.09157 0.00155 0.00000 0.00423 0.00353 2.09510 A32 1.81461 -0.00456 0.00000 -0.04183 -0.04245 1.77216 A33 1.66006 0.00423 0.00000 0.02417 0.02488 1.68494 A34 1.74316 -0.00530 0.00000 -0.05941 -0.06027 1.68289 A35 2.02312 0.00281 0.00000 0.02427 0.02377 2.04689 A36 2.12487 -0.00160 0.00000 -0.00340 -0.00668 2.11819 A37 1.98608 0.00250 0.00000 0.02693 0.02669 2.01276 A38 1.92989 -0.00019 0.00000 0.00123 0.00146 1.93135 A39 1.86442 -0.00105 0.00000 -0.00927 -0.00932 1.85510 A40 1.92973 0.00331 0.00000 0.02210 0.02164 1.95138 A41 1.89136 -0.00014 0.00000 -0.00820 -0.00830 1.88306 A42 1.94974 -0.00151 0.00000 -0.00675 -0.00676 1.94299 A43 1.89595 -0.00048 0.00000 0.00009 0.00026 1.89621 A44 1.92881 0.00292 0.00000 0.02006 0.02064 1.94945 A45 1.93231 0.00008 0.00000 -0.00075 -0.00110 1.93121 A46 1.86128 -0.00090 0.00000 -0.00368 -0.00376 1.85753 A47 1.93933 -0.00146 0.00000 -0.00566 -0.00578 1.93354 A48 1.90856 -0.00044 0.00000 -0.00155 -0.00187 1.90669 A49 1.89139 -0.00025 0.00000 -0.00894 -0.00888 1.88251 D1 0.65473 -0.01453 0.00000 -0.11870 -0.12049 0.53424 D2 -2.56113 -0.00478 0.00000 -0.04991 -0.05097 -2.61210 D3 -0.65797 0.01410 0.00000 0.11716 0.11892 -0.53904 D4 2.53490 0.00459 0.00000 0.05537 0.05689 2.59180 D5 0.02461 0.00065 0.00000 0.00879 0.00966 0.03427 D6 2.64909 -0.00344 0.00000 0.01292 0.01766 2.66676 D7 -1.80430 -0.00106 0.00000 0.01985 0.02271 -1.78159 D8 -2.63281 0.00317 0.00000 -0.00576 -0.00982 -2.64263 D9 -0.00832 -0.00091 0.00000 -0.00163 -0.00181 -0.01014 D10 1.82147 0.00146 0.00000 0.00531 0.00323 1.82470 D11 1.87219 0.00197 0.00000 -0.00639 -0.00825 1.86395 D12 -1.78651 -0.00212 0.00000 -0.00226 -0.00024 -1.78675 D13 0.04329 0.00026 0.00000 0.00467 0.00481 0.04809 D14 -2.09484 -0.01795 0.00000 -0.18867 -0.18357 -2.27841 D15 0.98612 -0.00625 0.00000 -0.11500 -0.11035 0.87577 D16 0.40291 -0.00851 0.00000 -0.07149 -0.07232 0.33059 D17 -2.79931 0.00318 0.00000 0.00218 0.00090 -2.79841 D18 2.31951 -0.00665 0.00000 -0.06471 -0.06633 2.25318 D19 -0.88271 0.00504 0.00000 0.00896 0.00689 -0.87582 D20 2.97566 0.00643 0.00000 0.07023 0.07071 3.04637 D21 -1.21044 0.00824 0.00000 0.07917 0.07920 -1.13124 D22 0.85221 0.00945 0.00000 0.08537 0.08566 0.93788 D23 0.95456 -0.00098 0.00000 -0.01289 -0.01308 0.94148 D24 3.05164 0.00082 0.00000 -0.00396 -0.00459 3.04705 D25 -1.16889 0.00203 0.00000 0.00224 0.00188 -1.16702 D26 -0.93265 -0.01054 0.00000 -0.04734 -0.04623 -0.97888 D27 1.16444 -0.00873 0.00000 -0.03841 -0.03774 1.12669 D28 -3.05610 -0.00753 0.00000 -0.03220 -0.03128 -3.08737 D29 -0.39075 0.00963 0.00000 0.07333 0.07461 -0.31614 D30 2.83694 -0.00238 0.00000 -0.00779 -0.00607 2.83087 D31 2.03257 0.01865 0.00000 0.19573 0.19028 2.22285 D32 -1.02293 0.00663 0.00000 0.11461 0.10961 -0.91332 D33 -2.23793 0.00093 0.00000 0.01377 0.01569 -2.22224 D34 0.98976 -0.01109 0.00000 -0.06735 -0.06499 0.92477 D35 -1.07419 0.00247 0.00000 0.02386 0.02306 -1.05113 D36 -3.13931 -0.00083 0.00000 0.00007 0.00044 -3.13887 D37 1.13220 -0.00344 0.00000 -0.02262 -0.02113 1.11107 D38 -3.04440 -0.00606 0.00000 -0.07549 -0.07592 -3.12032 D39 1.17367 -0.00936 0.00000 -0.09928 -0.09854 1.07513 D40 -0.83800 -0.01197 0.00000 -0.12196 -0.12011 -0.95811 D41 0.80091 0.01323 0.00000 0.07219 0.06984 0.87075 D42 -1.26421 0.00993 0.00000 0.04840 0.04722 -1.21699 D43 3.00730 0.00732 0.00000 0.02571 0.02565 3.03295 D44 -1.10201 0.00057 0.00000 -0.00284 -0.00228 -1.10428 D45 1.94803 -0.00206 0.00000 -0.03750 -0.03719 1.91084 D46 -3.02907 0.00202 0.00000 0.02457 0.02500 -3.00408 D47 0.02097 -0.00062 0.00000 -0.01009 -0.00992 0.01105 D48 0.68423 -0.00599 0.00000 -0.07208 -0.07195 0.61228 D49 -2.54891 -0.00863 0.00000 -0.10675 -0.10686 -2.65578 D50 -1.10034 -0.00070 0.00000 -0.00362 -0.00365 -1.10399 D51 3.12829 0.00018 0.00000 0.01093 0.01084 3.13913 D52 1.06832 -0.00042 0.00000 0.00428 0.00432 1.07263 D53 -2.89196 0.00492 0.00000 0.05400 0.05417 -2.83778 D54 1.33667 0.00580 0.00000 0.06855 0.06867 1.40534 D55 -0.72330 0.00519 0.00000 0.06190 0.06214 -0.66116 D56 0.81242 -0.00301 0.00000 -0.04017 -0.04042 0.77200 D57 -1.24214 -0.00213 0.00000 -0.02562 -0.02592 -1.26806 D58 2.98108 -0.00273 0.00000 -0.03227 -0.03245 2.94863 D59 0.04301 -0.00005 0.00000 0.00724 0.00760 0.05060 D60 3.03833 -0.00235 0.00000 -0.03201 -0.03122 3.00711 D61 -3.00426 0.00239 0.00000 0.04097 0.04093 -2.96334 D62 -0.00894 0.00009 0.00000 0.00173 0.00211 -0.00682 D63 1.24291 -0.00485 0.00000 -0.04331 -0.04289 1.20002 D64 3.03861 -0.00140 0.00000 -0.02936 -0.02950 3.00911 D65 -0.69803 0.00621 0.00000 0.06629 0.06617 -0.63185 D66 -1.75712 -0.00219 0.00000 -0.00226 -0.00153 -1.75865 D67 0.03857 0.00127 0.00000 0.01170 0.01186 0.05044 D68 2.58512 0.00887 0.00000 0.10734 0.10754 2.69266 D69 -1.39884 0.00497 0.00000 0.03040 0.02954 -1.36931 D70 0.75753 0.00521 0.00000 0.03672 0.03600 0.79353 D71 2.81160 0.00443 0.00000 0.02347 0.02265 2.83426 D72 0.57896 -0.00548 0.00000 -0.06841 -0.06825 0.51071 D73 2.73533 -0.00523 0.00000 -0.06209 -0.06179 2.67355 D74 -1.49378 -0.00601 0.00000 -0.07533 -0.07513 -1.56891 D75 3.13698 0.00211 0.00000 0.02484 0.02506 -3.12115 D76 -0.98983 0.00236 0.00000 0.03116 0.03152 -0.95831 D77 1.06424 0.00158 0.00000 0.01791 0.01817 1.08241 D78 0.10377 0.00039 0.00000 0.00570 0.00546 0.10923 D79 -2.04854 -0.00076 0.00000 -0.00357 -0.00375 -2.05230 D80 2.14753 0.00074 0.00000 0.01204 0.01195 2.15948 D81 2.26101 0.00147 0.00000 0.01854 0.01836 2.27937 D82 0.10869 0.00032 0.00000 0.00926 0.00914 0.11784 D83 -1.97842 0.00181 0.00000 0.02488 0.02485 -1.95357 D84 -1.93682 0.00006 0.00000 0.00430 0.00420 -1.93262 D85 2.19405 -0.00109 0.00000 -0.00497 -0.00502 2.18904 D86 0.10694 0.00041 0.00000 0.01064 0.01069 0.11763 Item Value Threshold Converged? Maximum Force 0.018648 0.000450 NO RMS Force 0.006150 0.000300 NO Maximum Displacement 0.184204 0.001800 NO RMS Displacement 0.049893 0.001200 NO Predicted change in Energy=-3.474539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.309842 -0.092424 0.015510 2 6 0 -0.368043 0.576972 1.029259 3 1 0 0.025750 1.025176 1.914962 4 6 0 -0.329543 -0.795733 0.942593 5 1 0 0.067627 -1.302921 1.795734 6 6 0 -1.463593 -1.197111 0.041633 7 6 0 -1.506678 1.042281 0.179836 8 8 0 -1.695434 -2.194891 -0.557931 9 8 0 -1.784035 2.084347 -0.316298 10 6 0 1.394237 1.452012 -0.431481 11 6 0 0.988098 0.787480 -1.557001 12 6 0 1.015738 -0.618341 -1.556632 13 6 0 1.393064 -1.253245 -0.401119 14 1 0 1.248098 2.516015 -0.394989 15 1 0 0.549413 1.329672 -2.371027 16 1 0 0.594544 -1.181361 -2.364981 17 1 0 1.291005 -2.324708 -0.370847 18 6 0 2.527016 0.894101 0.413998 19 1 0 2.526276 1.343816 1.397459 20 1 0 3.446788 1.180911 -0.082618 21 6 0 2.471627 -0.676811 0.502740 22 1 0 2.324768 -0.998600 1.525089 23 1 0 3.412433 -1.087281 0.157210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.290494 0.000000 3 H 3.211221 1.067909 0.000000 4 C 2.296891 1.375976 2.094623 0.000000 5 H 3.207313 2.076364 2.331524 1.069034 0.000000 6 C 1.391816 2.307164 3.265895 1.502965 2.330816 7 C 1.399868 1.494832 2.315014 2.312085 3.254156 8 O 2.264222 3.458954 4.409820 2.464726 3.073066 9 O 2.263825 2.467334 3.061974 3.463411 4.400331 10 C 4.037980 2.450528 2.749681 3.148309 3.782860 11 C 3.758115 2.927827 3.610698 3.238936 4.056830 12 C 3.715871 3.167088 3.966508 2.843830 3.550481 13 C 3.902895 2.914991 3.524909 2.232095 2.566206 14 H 4.430733 2.898324 3.008755 3.904580 4.558184 15 H 3.986635 3.601420 4.328585 4.033607 4.952227 16 H 3.909984 3.941975 4.848736 3.455819 4.195708 17 H 4.254228 3.623876 4.248237 2.586322 2.689754 18 C 4.952496 2.976656 2.920001 3.360785 3.575569 19 H 5.230736 3.016737 2.573319 3.597259 3.634390 20 H 5.896592 4.019198 3.964604 4.383931 4.595254 21 C 4.841626 3.148478 3.297491 2.837986 2.800546 22 H 4.957781 3.159035 3.087581 2.725036 2.293588 23 H 5.809840 4.221635 4.361398 3.834606 3.730816 6 7 8 9 10 6 C 0.000000 7 C 2.244066 0.000000 8 O 1.186925 3.325539 0.000000 9 O 3.316439 1.187004 4.286971 0.000000 10 C 3.925416 2.992807 4.781418 3.242612 0.000000 11 C 3.536244 3.050481 4.134492 3.302413 1.368702 12 C 3.006078 3.483613 3.291408 4.084321 2.386543 13 C 2.891309 3.743721 3.232662 4.608761 2.705428 14 H 4.618572 3.176649 5.557298 3.063716 1.074612 15 H 4.032091 3.288921 4.555129 3.199442 2.119088 16 H 3.166696 3.979423 3.088150 4.529855 3.363418 17 H 3.004900 4.412130 2.995108 5.375743 3.778617 18 C 4.520707 4.043200 5.321241 4.531575 1.519634 19 H 4.920735 4.223534 5.845411 4.697247 2.153658 20 H 5.457314 4.962351 6.169637 5.313409 2.099563 21 C 3.996160 4.345854 4.560042 5.138626 2.562308 22 H 4.073295 4.544764 4.683173 5.456879 3.271017 23 H 4.878632 5.360335 5.275275 6.106285 3.296616 11 12 13 14 15 11 C 0.000000 12 C 1.406093 0.000000 13 C 2.380046 1.371382 0.000000 14 H 2.098977 3.350760 3.772052 0.000000 15 H 1.071940 2.162280 3.356151 2.408380 0.000000 16 H 2.164266 1.071365 2.121215 4.240116 2.511446 17 H 3.344312 2.096079 1.076738 4.840973 4.231450 18 C 2.502893 2.907718 2.561516 2.218264 3.443399 19 H 3.377030 3.854664 3.356155 2.494125 4.255546 20 H 2.893743 3.364526 3.200679 2.591200 3.695095 21 C 2.930450 2.522706 1.520703 3.535121 3.997427 22 H 3.804740 3.369742 2.154807 4.147100 4.873649 23 H 3.511502 2.983506 2.101696 4.239459 4.520014 16 17 18 19 20 16 H 0.000000 17 H 2.401847 0.000000 18 C 3.970480 3.536161 0.000000 19 H 4.925856 4.255686 1.081406 0.000000 20 H 4.350265 4.125511 1.083914 1.750574 0.000000 21 C 3.464366 2.207394 1.574392 2.210530 2.178237 22 H 4.261422 2.534127 2.204030 2.354529 2.931539 23 H 3.782961 2.512076 2.185356 2.869447 2.281096 21 22 23 21 C 0.000000 22 H 1.081810 0.000000 23 H 1.083048 1.749849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.372238 0.126543 -0.106957 2 6 0 0.385624 0.635458 -1.127121 3 1 0 -0.040323 1.063478 -2.007915 4 6 0 0.472658 -0.736466 -1.067437 5 1 0 0.130834 -1.260586 -1.934205 6 6 0 1.631282 -1.050315 -0.163006 7 6 0 1.469631 1.185931 -0.257391 8 8 0 1.948818 -2.034549 0.419441 9 8 0 1.645981 2.238798 0.261598 10 6 0 -1.461618 1.315572 0.332409 11 6 0 -1.005492 0.668466 1.448898 12 6 0 -0.903882 -0.733673 1.421036 13 6 0 -1.211712 -1.377019 0.249697 14 1 0 -1.413531 2.389011 0.317998 15 1 0 -0.625221 1.232033 2.277658 16 1 0 -0.439463 -1.271927 2.222548 17 1 0 -1.011420 -2.433782 0.199722 18 6 0 -2.531321 0.673364 -0.535112 19 1 0 -2.563746 1.141030 -1.509625 20 1 0 -3.477631 0.864558 -0.042353 21 6 0 -2.331139 -0.883741 -0.653683 22 1 0 -2.146882 -1.169992 -1.680534 23 1 0 -3.233095 -1.385625 -0.325684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673633 0.8181446 0.6466864 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 812.3109112511 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= 3.46D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.007096 -0.006309 0.005835 Ang= -1.28 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) = -605.573482408 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 8 0.005899700 0.000563683 -0.027742929 2 6 0.002637807 -0.020329989 0.000262830 3 1 -0.000097724 0.018405490 -0.010224787 4 6 0.003960470 0.035177047 -0.000182488 5 1 0.000128667 -0.019742119 -0.012947388 6 6 -0.001394740 -0.016304258 0.018414999 7 6 0.000760055 0.012689764 0.017015346 8 8 -0.000856144 -0.005375786 0.001679186 9 8 -0.002441894 0.005552504 0.004332238 10 6 0.001837743 0.002357773 -0.009650008 11 6 0.005019763 0.001037293 0.006689239 12 6 0.004984354 0.001062069 0.008318265 13 6 0.003172360 -0.016118351 -0.009141517 14 1 -0.002507315 -0.000774164 0.003746060 15 1 -0.005605011 -0.001596678 0.002092254 16 1 -0.003941126 0.001281841 0.001171758 17 1 -0.000321397 0.000792048 0.001628584 18 6 -0.008298313 -0.009051410 0.002153557 19 1 0.000991642 -0.000743493 0.000192095 20 1 0.000693046 0.001059369 0.001057591 21 6 -0.007268276 0.010180850 0.000182389 22 1 0.001551606 -0.000667537 -0.000238366 23 1 0.001094727 0.000544055 0.001191092 ------------------------------------------------------------------- Cartesian Forces: Max 0.035177047 RMS 0.009048940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011836609 RMS 0.003502972 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 --- -0.07906 0.00131 0.00502 0.00970 0.01145 Eigenvalues --- 0.01292 0.01510 0.01764 0.01949 0.02651 Eigenvalues --- 0.02880 0.03387 0.03392 0.03521 0.03694 Eigenvalues --- 0.04628 0.04916 0.05134 0.05833 0.06010 Eigenvalues --- 0.06630 0.06962 0.07021 0.07717 0.08086 Eigenvalues --- 0.08175 0.09056 0.09858 0.10414 0.10697 Eigenvalues --- 0.10889 0.12848 0.13106 0.14457 0.15690 Eigenvalues --- 0.15862 0.19329 0.19993 0.22456 0.24996 Eigenvalues --- 0.25597 0.25795 0.26982 0.28553 0.28814 Eigenvalues --- 0.29154 0.30261 0.35509 0.35509 0.35778 Eigenvalues --- 0.35786 0.35803 0.35804 0.36022 0.36025 Eigenvalues --- 0.36743 0.37108 0.37110 0.41130 0.56631 Eigenvalues --- 0.64548 1.10355 1.147181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 R12 1 0.66741 0.56610 -0.15023 0.12340 -0.11023 D49 R17 D8 D15 D6 1 -0.10392 -0.10331 -0.09785 -0.09776 0.09527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10846 0.03418 -0.00151 -0.07906 2 R2 0.11482 0.04211 -0.00346 0.00131 3 R3 -0.00648 -0.00459 0.00199 0.00502 4 R4 -0.08576 -0.15023 0.00308 0.00970 5 R5 -0.01073 -0.00698 -0.02256 0.01145 6 R6 -0.25401 0.66741 0.00279 0.01292 7 R7 -0.00595 -0.00283 0.00591 0.01510 8 R8 -0.00750 -0.00334 -0.00024 0.01764 9 R9 -0.26328 0.56610 0.00213 0.01949 10 R10 -0.00114 0.01055 -0.00218 0.02651 11 R11 -0.00110 0.01119 -0.00233 0.02880 12 R12 -0.06487 -0.11023 -0.00067 0.03387 13 R13 -0.00240 -0.00104 -0.00231 0.03392 14 R14 -0.01616 -0.00678 -0.00241 0.03521 15 R15 -0.09522 0.12340 0.01763 0.03694 16 R16 0.00045 0.00168 -0.00059 0.04628 17 R17 -0.06260 -0.10331 0.00388 0.04916 18 R18 0.00018 0.00129 -0.01203 0.05134 19 R19 -0.00141 -0.00225 -0.01967 0.05833 20 R20 -0.01153 -0.00683 -0.01053 0.06010 21 R21 -0.00123 -0.00018 0.00273 0.06630 22 R22 0.00109 0.00051 -0.00003 0.06962 23 R23 -0.15468 0.03065 -0.00140 0.07021 24 R24 -0.00104 -0.00006 -0.00301 0.07717 25 R25 0.00068 0.00057 -0.00192 0.08086 26 A1 0.13794 -0.03693 0.00057 0.08175 27 A2 0.10044 0.00109 -0.00291 0.09056 28 A3 -0.18568 0.02265 0.00625 0.09858 29 A4 -0.02015 -0.04125 0.00222 0.10414 30 A5 0.09172 0.02799 -0.00444 0.10697 31 A6 -0.00188 -0.01048 0.00080 0.10889 32 A7 -0.00777 -0.04379 -0.00011 0.12848 33 A8 0.09708 -0.00193 -0.00015 0.13106 34 A9 0.08788 0.02975 0.00099 0.14457 35 A10 0.07483 -0.01995 0.00093 0.15690 36 A11 -0.18623 0.02858 0.00075 0.15862 37 A12 -0.05041 -0.03774 -0.00162 0.19329 38 A13 -0.01376 -0.03757 -0.00057 0.19993 39 A14 -0.07991 -0.01782 0.00298 0.22456 40 A15 0.07710 0.02318 -0.00015 0.24996 41 A16 0.00372 -0.00536 -0.00109 0.25597 42 A17 -0.08170 -0.01734 0.00020 0.25795 43 A18 0.07257 0.01704 0.00031 0.26982 44 A19 0.00706 0.00043 -0.00045 0.28553 45 A20 -0.04119 -0.03673 -0.00076 0.28814 46 A21 -0.01153 0.00338 -0.00928 0.29154 47 A22 -0.04280 -0.04908 -0.00346 0.30261 48 A23 0.05180 0.01528 -0.00041 0.35509 49 A24 -0.05995 0.02731 -0.00010 0.35509 50 A25 0.04968 -0.00378 -0.00041 0.35778 51 A26 0.05124 0.01303 -0.00130 0.35786 52 A27 -0.01020 0.00227 0.00001 0.35803 53 A28 -0.04607 -0.01647 0.00012 0.35804 54 A29 0.04899 0.01119 -0.00039 0.36022 55 A30 -0.04591 -0.01623 -0.00022 0.36025 56 A31 -0.01259 0.00235 0.00093 0.36743 57 A32 -0.05653 -0.00978 0.00008 0.37108 58 A33 0.04033 -0.04698 -0.00020 0.37110 59 A34 -0.05902 -0.03143 0.00207 0.41130 60 A35 0.05294 0.01735 0.00079 0.56631 61 A36 -0.06182 0.02127 0.01090 0.64548 62 A37 0.04840 0.00292 0.00013 1.10355 63 A38 0.00361 0.00465 0.00721 1.14718 64 A39 -0.01083 -0.01679 0.000001000.00000 65 A40 0.04248 0.01199 0.000001000.00000 66 A41 -0.00008 -0.00573 0.000001000.00000 67 A42 -0.02221 0.01223 0.000001000.00000 68 A43 -0.01427 -0.00872 0.000001000.00000 69 A44 0.04543 0.00794 0.000001000.00000 70 A45 0.00391 0.00283 0.000001000.00000 71 A46 -0.01267 -0.01286 0.000001000.00000 72 A47 -0.02617 0.01657 0.000001000.00000 73 A48 -0.01197 -0.01039 0.000001000.00000 74 A49 0.00034 -0.00611 0.000001000.00000 75 D1 -0.23633 0.01070 0.000001000.00000 76 D2 -0.06370 0.00893 0.000001000.00000 77 D3 0.23406 -0.01271 0.000001000.00000 78 D4 0.06408 -0.00235 0.000001000.00000 79 D5 0.01577 0.00044 0.000001000.00000 80 D6 -0.05117 0.09527 0.000001000.00000 81 D7 -0.00602 0.05702 0.000001000.00000 82 D8 0.06224 -0.09785 0.000001000.00000 83 D9 -0.00470 -0.00302 0.000001000.00000 84 D10 0.04046 -0.04127 0.000001000.00000 85 D11 0.03638 -0.05577 0.000001000.00000 86 D12 -0.03056 0.03906 0.000001000.00000 87 D13 0.01460 0.00081 0.000001000.00000 88 D14 -0.21419 -0.08550 0.000001000.00000 89 D15 -0.01563 -0.09776 0.000001000.00000 90 D16 -0.15128 0.01980 0.000001000.00000 91 D17 0.04729 0.00754 0.000001000.00000 92 D18 -0.13609 -0.00133 0.000001000.00000 93 D19 0.06247 -0.01359 0.000001000.00000 94 D20 0.04966 -0.01995 0.000001000.00000 95 D21 0.08750 -0.01543 0.000001000.00000 96 D22 0.12372 -0.03419 0.000001000.00000 97 D23 -0.05041 -0.00129 0.000001000.00000 98 D24 -0.01258 0.00323 0.000001000.00000 99 D25 0.02364 -0.01552 0.000001000.00000 100 D26 -0.14531 -0.01280 0.000001000.00000 101 D27 -0.10747 -0.00828 0.000001000.00000 102 D28 -0.07125 -0.02704 0.000001000.00000 103 D29 0.15790 -0.01598 0.000001000.00000 104 D30 -0.03936 -0.01406 0.000001000.00000 105 D31 0.21200 0.08423 0.000001000.00000 106 D32 0.01475 0.08615 0.000001000.00000 107 D33 0.05741 0.01114 0.000001000.00000 108 D34 -0.13984 0.01306 0.000001000.00000 109 D35 0.04433 -0.00859 0.000001000.00000 110 D36 -0.00936 -0.01030 0.000001000.00000 111 D37 -0.05537 0.00110 0.000001000.00000 112 D38 -0.06046 0.01240 0.000001000.00000 113 D39 -0.11414 0.01069 0.000001000.00000 114 D40 -0.16016 0.02209 0.000001000.00000 115 D41 0.15483 0.00449 0.000001000.00000 116 D42 0.10114 0.00279 0.000001000.00000 117 D43 0.05513 0.01418 0.000001000.00000 118 D44 0.00700 -0.01801 0.000001000.00000 119 D45 -0.04095 -0.02964 0.000001000.00000 120 D46 0.02995 -0.00453 0.000001000.00000 121 D47 -0.01801 -0.01616 0.000001000.00000 122 D48 -0.07918 -0.09229 0.000001000.00000 123 D49 -0.12714 -0.10392 0.000001000.00000 124 D50 -0.02919 -0.00932 0.000001000.00000 125 D51 -0.02478 0.00466 0.000001000.00000 126 D52 -0.02420 0.01892 0.000001000.00000 127 D53 0.05466 0.05827 0.000001000.00000 128 D54 0.05907 0.07226 0.000001000.00000 129 D55 0.05964 0.08652 0.000001000.00000 130 D56 -0.05408 -0.03313 0.000001000.00000 131 D57 -0.04967 -0.01914 0.000001000.00000 132 D58 -0.04910 -0.00488 0.000001000.00000 133 D59 0.01373 0.01071 0.000001000.00000 134 D60 -0.04541 -0.00545 0.000001000.00000 135 D61 0.05936 0.02102 0.000001000.00000 136 D62 0.00022 0.00485 0.000001000.00000 137 D63 -0.05897 0.03945 0.000001000.00000 138 D64 -0.02668 -0.01556 0.000001000.00000 139 D65 0.07547 0.07684 0.000001000.00000 140 D66 0.00326 0.05749 0.000001000.00000 141 D67 0.03555 0.00248 0.000001000.00000 142 D68 0.13770 0.09488 0.000001000.00000 143 D69 0.03242 -0.04681 0.000001000.00000 144 D70 0.03417 -0.01753 0.000001000.00000 145 D71 0.02937 -0.03068 0.000001000.00000 146 D72 -0.09534 -0.07325 0.000001000.00000 147 D73 -0.09360 -0.04398 0.000001000.00000 148 D74 -0.09839 -0.05713 0.000001000.00000 149 D75 0.00695 0.02120 0.000001000.00000 150 D76 0.00870 0.05048 0.000001000.00000 151 D77 0.00390 0.03732 0.000001000.00000 152 D78 0.02806 -0.00498 0.000001000.00000 153 D79 0.00930 -0.02656 0.000001000.00000 154 D80 0.03219 -0.02260 0.000001000.00000 155 D81 0.04780 0.01924 0.000001000.00000 156 D82 0.02904 -0.00234 0.000001000.00000 157 D83 0.05193 0.00162 0.000001000.00000 158 D84 0.02544 0.01402 0.000001000.00000 159 D85 0.00668 -0.00756 0.000001000.00000 160 D86 0.02956 -0.00360 0.000001000.00000 RFO step: Lambda0=2.878862009D-05 Lambda=-2.87153921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.05399331 RMS(Int)= 0.00334216 Iteration 2 RMS(Cart)= 0.00280605 RMS(Int)= 0.00152629 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00152619 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00152619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63015 0.00636 0.00000 0.01112 0.01079 2.64094 R2 2.64537 0.00764 0.00000 0.01736 0.01716 2.66253 R3 2.01806 -0.00079 0.00000 -0.00246 -0.00246 2.01559 R4 2.60022 0.00145 0.00000 -0.00614 -0.00623 2.59399 R5 2.82482 -0.00197 0.00000 -0.00602 -0.00590 2.81892 R6 4.63083 -0.00896 0.00000 -0.12421 -0.12488 4.50594 R7 2.02018 -0.00092 0.00000 -0.00363 -0.00363 2.01655 R8 2.84019 -0.00164 0.00000 -0.00570 -0.00563 2.83457 R9 4.21805 -0.00399 0.00000 -0.04051 -0.04006 4.17799 R10 2.24296 0.00384 0.00000 0.00324 0.00324 2.24621 R11 2.24311 0.00363 0.00000 0.00256 0.00256 2.24567 R12 2.58647 -0.00642 0.00000 -0.02150 -0.02175 2.56472 R13 2.03072 -0.00030 0.00000 -0.00184 -0.00184 2.02888 R14 2.87169 -0.00086 0.00000 -0.00269 -0.00293 2.86876 R15 2.65713 0.00117 0.00000 -0.00204 -0.00230 2.65483 R16 2.02567 -0.00010 0.00000 -0.00015 -0.00015 2.02553 R17 2.59154 -0.00649 0.00000 -0.02096 -0.02095 2.57059 R18 2.02459 -0.00001 0.00000 0.00030 0.00030 2.02488 R19 2.03474 -0.00071 0.00000 -0.00370 -0.00370 2.03104 R20 2.87371 -0.00009 0.00000 0.00202 0.00278 2.87650 R21 2.04356 -0.00014 0.00000 -0.00008 -0.00008 2.04348 R22 2.04830 0.00038 0.00000 0.00186 0.00186 2.05016 R23 2.97517 -0.00333 0.00000 -0.01965 -0.01897 2.95620 R24 2.04432 -0.00024 0.00000 -0.00086 -0.00086 2.04346 R25 2.04666 0.00036 0.00000 0.00206 0.00206 2.04872 A1 1.86744 0.00316 0.00000 0.04609 0.04141 1.90885 A2 2.04950 0.00666 0.00000 0.10506 0.10592 2.15541 A3 2.24149 -0.00826 0.00000 -0.08300 -0.08541 2.15608 A4 1.65021 -0.00268 0.00000 -0.06619 -0.06683 1.58338 A5 1.87136 0.00290 0.00000 0.01726 0.01571 1.88707 A6 1.87399 -0.00122 0.00000 -0.01209 -0.01188 1.86211 A7 1.66886 0.00060 0.00000 -0.00300 -0.00382 1.66504 A8 2.01910 0.00702 0.00000 0.11522 0.11818 2.13728 A9 1.85779 0.00293 0.00000 0.02134 0.01999 1.87777 A10 1.83796 0.00278 0.00000 0.03927 0.03940 1.87736 A11 2.25496 -0.00885 0.00000 -0.09698 -0.10121 2.15374 A12 1.66740 -0.00421 0.00000 -0.08322 -0.08868 1.57873 A13 1.73828 0.00000 0.00000 -0.01444 -0.01628 1.72201 A14 1.83181 -0.00114 0.00000 0.00970 0.00529 1.83710 A15 2.14002 0.00287 0.00000 0.00452 0.00628 2.14630 A16 2.31134 -0.00170 0.00000 -0.01400 -0.01235 2.29899 A17 1.82494 -0.00136 0.00000 0.01031 0.00621 1.83115 A18 2.12760 0.00282 0.00000 0.00256 0.00448 2.13209 A19 2.33058 -0.00152 0.00000 -0.01318 -0.01139 2.31919 A20 1.67440 -0.00043 0.00000 -0.00534 -0.00504 1.66936 A21 1.80855 -0.00216 0.00000 -0.03758 -0.03710 1.77144 A22 1.64419 -0.00153 0.00000 -0.02675 -0.02723 1.61696 A23 2.05816 0.00172 0.00000 0.01696 0.01601 2.07417 A24 2.09493 -0.00158 0.00000 -0.00054 -0.00152 2.09341 A25 2.03308 0.00167 0.00000 0.01526 0.01461 2.04769 A26 2.07074 0.00170 0.00000 0.01388 0.01407 2.08482 A27 2.09477 0.00010 0.00000 0.00246 0.00196 2.09674 A28 2.11058 -0.00200 0.00000 -0.02130 -0.02183 2.08875 A29 2.05840 0.00209 0.00000 0.01835 0.01887 2.07727 A30 2.11471 -0.00218 0.00000 -0.02365 -0.02414 2.09057 A31 2.09510 -0.00018 0.00000 -0.00117 -0.00184 2.09326 A32 1.77216 -0.00258 0.00000 -0.03775 -0.03788 1.73427 A33 1.68494 0.00209 0.00000 0.02310 0.02345 1.70838 A34 1.68289 -0.00285 0.00000 -0.04437 -0.04525 1.63764 A35 2.04689 0.00165 0.00000 0.01686 0.01649 2.06337 A36 2.11819 -0.00170 0.00000 -0.00693 -0.00886 2.10933 A37 2.01276 0.00179 0.00000 0.02009 0.02020 2.03296 A38 1.93135 -0.00013 0.00000 0.00231 0.00263 1.93398 A39 1.85510 -0.00012 0.00000 0.00020 0.00024 1.85534 A40 1.95138 0.00177 0.00000 0.01559 0.01498 1.96635 A41 1.88306 -0.00030 0.00000 -0.00837 -0.00850 1.87456 A42 1.94299 -0.00032 0.00000 -0.00528 -0.00515 1.93784 A43 1.89621 -0.00099 0.00000 -0.00526 -0.00519 1.89102 A44 1.94945 0.00099 0.00000 0.01167 0.01214 1.96159 A45 1.93121 0.00011 0.00000 -0.00036 -0.00065 1.93056 A46 1.85753 0.00042 0.00000 0.01029 0.01032 1.86785 A47 1.93354 -0.00010 0.00000 -0.00240 -0.00243 1.93111 A48 1.90669 -0.00094 0.00000 -0.00924 -0.00964 1.89705 A49 1.88251 -0.00054 0.00000 -0.01047 -0.01044 1.87207 D1 0.53424 -0.01022 0.00000 -0.15976 -0.16183 0.37241 D2 -2.61210 -0.00471 0.00000 -0.11718 -0.11893 -2.73103 D3 -0.53904 0.00988 0.00000 0.15624 0.15846 -0.38059 D4 2.59180 0.00496 0.00000 0.13010 0.13235 2.72415 D5 0.03427 0.00062 0.00000 0.01351 0.01445 0.04872 D6 2.66676 -0.00093 0.00000 0.03650 0.04143 2.70818 D7 -1.78159 0.00119 0.00000 0.04322 0.04672 -1.73486 D8 -2.64263 0.00099 0.00000 -0.02744 -0.03150 -2.67413 D9 -0.01014 -0.00056 0.00000 -0.00445 -0.00453 -0.01466 D10 1.82470 0.00156 0.00000 0.00227 0.00077 1.82547 D11 1.86395 -0.00033 0.00000 -0.02612 -0.02857 1.83537 D12 -1.78675 -0.00188 0.00000 -0.00313 -0.00160 -1.78835 D13 0.04809 0.00024 0.00000 0.00359 0.00370 0.05179 D14 -2.27841 -0.01117 0.00000 -0.21296 -0.20805 -2.48646 D15 0.87577 -0.00544 0.00000 -0.18252 -0.17805 0.69772 D16 0.33059 -0.00571 0.00000 -0.09386 -0.09440 0.23619 D17 -2.79841 0.00002 0.00000 -0.06342 -0.06441 -2.86282 D18 2.25318 -0.00616 0.00000 -0.10411 -0.10514 2.14804 D19 -0.87582 -0.00043 0.00000 -0.07368 -0.07515 -0.95097 D20 3.04637 0.00435 0.00000 0.07405 0.07464 3.12102 D21 -1.13124 0.00546 0.00000 0.08030 0.08061 -1.05064 D22 0.93788 0.00627 0.00000 0.07979 0.08101 1.01889 D23 0.94148 -0.00143 0.00000 -0.00930 -0.00995 0.93152 D24 3.04705 -0.00032 0.00000 -0.00305 -0.00399 3.04306 D25 -1.16702 0.00049 0.00000 -0.00356 -0.00359 -1.17060 D26 -0.97888 -0.00449 0.00000 -0.02403 -0.02278 -1.00165 D27 1.12669 -0.00338 0.00000 -0.01778 -0.01681 1.10988 D28 -3.08737 -0.00257 0.00000 -0.01828 -0.01641 -3.10378 D29 -0.31614 0.00646 0.00000 0.10109 0.10188 -0.21426 D30 2.83087 0.00014 0.00000 0.05242 0.05358 2.88445 D31 2.22285 0.01184 0.00000 0.22197 0.21674 2.43959 D32 -0.91332 0.00552 0.00000 0.17330 0.16843 -0.74489 D33 -2.22224 0.00263 0.00000 0.05803 0.05975 -2.16249 D34 0.92477 -0.00369 0.00000 0.00935 0.01144 0.93621 D35 -1.05113 0.00210 0.00000 0.01900 0.01857 -1.03256 D36 -3.13887 0.00037 0.00000 0.00372 0.00416 -3.13471 D37 1.11107 -0.00132 0.00000 -0.01288 -0.01186 1.09921 D38 -3.12032 -0.00459 0.00000 -0.08400 -0.08402 3.07885 D39 1.07513 -0.00631 0.00000 -0.09928 -0.09843 0.97670 D40 -0.95811 -0.00800 0.00000 -0.11588 -0.11444 -1.07256 D41 0.87075 0.00603 0.00000 0.04783 0.04525 0.91600 D42 -1.21699 0.00430 0.00000 0.03254 0.03084 -1.18615 D43 3.03295 0.00261 0.00000 0.01594 0.01483 3.04778 D44 -1.10428 -0.00095 0.00000 -0.01779 -0.01729 -1.12157 D45 1.91084 -0.00287 0.00000 -0.06336 -0.06309 1.84776 D46 -3.00408 0.00133 0.00000 0.02437 0.02470 -2.97938 D47 0.01105 -0.00059 0.00000 -0.02121 -0.02110 -0.01005 D48 0.61228 -0.00330 0.00000 -0.05241 -0.05236 0.55992 D49 -2.65578 -0.00521 0.00000 -0.09798 -0.09815 -2.75393 D50 -1.10399 0.00093 0.00000 0.02639 0.02648 -1.07751 D51 3.13913 0.00142 0.00000 0.03502 0.03507 -3.10898 D52 1.07263 0.00171 0.00000 0.03270 0.03292 1.10555 D53 -2.83778 0.00261 0.00000 0.04870 0.04872 -2.78906 D54 1.40534 0.00310 0.00000 0.05734 0.05731 1.46265 D55 -0.66116 0.00339 0.00000 0.05502 0.05516 -0.60600 D56 0.77200 -0.00198 0.00000 -0.02753 -0.02765 0.74436 D57 -1.26806 -0.00149 0.00000 -0.01890 -0.01906 -1.28711 D58 2.94863 -0.00120 0.00000 -0.02121 -0.02121 2.92742 D59 0.05060 -0.00004 0.00000 0.00189 0.00221 0.05281 D60 3.00711 -0.00166 0.00000 -0.03762 -0.03706 2.97005 D61 -2.96334 0.00174 0.00000 0.04607 0.04602 -2.91732 D62 -0.00682 0.00011 0.00000 0.00656 0.00675 -0.00007 D63 1.20002 -0.00246 0.00000 -0.03616 -0.03597 1.16405 D64 3.00911 -0.00095 0.00000 -0.02530 -0.02541 2.98370 D65 -0.63185 0.00345 0.00000 0.04686 0.04676 -0.58510 D66 -1.75865 -0.00063 0.00000 0.00539 0.00581 -1.75284 D67 0.05044 0.00088 0.00000 0.01626 0.01637 0.06680 D68 2.69266 0.00527 0.00000 0.08842 0.08853 2.78119 D69 -1.36931 0.00216 0.00000 0.03678 0.03608 -1.33322 D70 0.79353 0.00282 0.00000 0.04183 0.04127 0.83480 D71 2.83426 0.00247 0.00000 0.03508 0.03441 2.86866 D72 0.51071 -0.00343 0.00000 -0.04114 -0.04106 0.46965 D73 2.67355 -0.00277 0.00000 -0.03608 -0.03587 2.63768 D74 -1.56891 -0.00311 0.00000 -0.04284 -0.04274 -1.61165 D75 -3.12115 0.00087 0.00000 0.02903 0.02910 -3.09205 D76 -0.95831 0.00153 0.00000 0.03408 0.03429 -0.92402 D77 1.08241 0.00119 0.00000 0.02733 0.02743 1.10984 D78 0.10923 0.00008 0.00000 -0.00853 -0.00879 0.10044 D79 -2.05230 -0.00071 0.00000 -0.01476 -0.01499 -2.06729 D80 2.15948 0.00060 0.00000 0.00533 0.00512 2.16460 D81 2.27937 0.00098 0.00000 0.00217 0.00203 2.28140 D82 0.11784 0.00020 0.00000 -0.00406 -0.00417 0.11367 D83 -1.95357 0.00151 0.00000 0.01603 0.01594 -1.93763 D84 -1.93262 -0.00020 0.00000 -0.01459 -0.01459 -1.94721 D85 2.18904 -0.00098 0.00000 -0.02082 -0.02079 2.16825 D86 0.11763 0.00033 0.00000 -0.00073 -0.00068 0.11695 Item Value Threshold Converged? Maximum Force 0.011837 0.000450 NO RMS Force 0.003503 0.000300 NO Maximum Displacement 0.242866 0.001800 NO RMS Displacement 0.055018 0.001200 NO Predicted change in Energy=-2.135474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.224738 -0.068614 -0.105120 2 6 0 -0.329274 0.604318 1.011471 3 1 0 0.075693 1.153695 1.831125 4 6 0 -0.282913 -0.764544 0.920257 5 1 0 0.127501 -1.376372 1.692239 6 6 0 -1.414600 -1.198517 0.036562 7 6 0 -1.469681 1.086396 0.179447 8 8 0 -1.641328 -2.229698 -0.509450 9 8 0 -1.762516 2.155167 -0.249697 10 6 0 1.372524 1.444867 -0.431765 11 6 0 0.959178 0.768761 -1.533578 12 6 0 1.002584 -0.635435 -1.539057 13 6 0 1.400794 -1.287707 -0.413722 14 1 0 1.196517 2.502554 -0.376823 15 1 0 0.458114 1.287311 -2.326629 16 1 0 0.534959 -1.179248 -2.335143 17 1 0 1.289630 -2.356170 -0.379309 18 6 0 2.484017 0.877586 0.432726 19 1 0 2.462166 1.314067 1.421841 20 1 0 3.416229 1.177883 -0.033972 21 6 0 2.451692 -0.684639 0.507659 22 1 0 2.299359 -1.014400 1.526177 23 1 0 3.413410 -1.067907 0.185862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.300521 0.000000 3 H 3.245777 1.066606 0.000000 4 C 2.303563 1.372681 2.153583 0.000000 5 H 3.236319 2.143646 2.534406 1.067112 0.000000 6 C 1.397526 2.319179 3.312753 1.499988 2.269575 7 C 1.408949 1.491707 2.262907 2.320172 3.302234 8 O 2.274673 3.473662 4.458005 2.456834 2.950315 9 O 2.275907 2.459647 2.951573 3.476023 4.451410 10 C 3.916327 2.384443 2.624351 3.074074 3.744445 11 C 3.588733 2.857345 3.499992 3.148828 3.962218 12 C 3.576740 3.133053 3.926607 2.778020 3.428707 13 C 3.837435 2.933269 3.571509 2.210898 2.462561 14 H 4.288323 2.803338 2.819699 3.813799 4.524365 15 H 3.737824 3.497052 4.177442 3.911714 4.832785 16 H 3.717854 3.889451 4.797014 3.382089 4.052738 17 H 4.202246 3.649603 4.321899 2.587476 2.569408 18 C 4.832903 2.885174 2.798532 3.254256 3.495693 19 H 5.119618 2.909344 2.426620 3.479607 3.572427 20 H 5.777484 3.930740 3.826010 4.285700 4.507744 21 C 4.756467 3.106285 3.282743 2.766710 2.698813 22 H 4.901337 3.129678 3.120629 2.664150 2.208069 23 H 5.733409 4.181585 4.333908 3.780763 3.627881 6 7 8 9 10 6 C 0.000000 7 C 2.290039 0.000000 8 O 1.188642 3.391242 0.000000 9 O 3.383813 1.188356 4.394224 0.000000 10 C 3.869738 2.929199 4.753080 3.219651 0.000000 11 C 3.459818 2.989096 4.099051 3.313320 1.357191 12 C 2.939798 3.468437 3.254541 4.134693 2.385500 13 C 2.852569 3.771981 3.186066 4.678335 2.732780 14 H 4.548269 3.069780 5.519526 2.982066 1.073638 15 H 3.907822 3.168151 4.480976 3.161964 2.109854 16 H 3.070201 3.933813 3.028667 4.554756 3.348186 17 H 2.970853 4.447163 2.936570 5.448353 3.802303 18 C 4.434677 3.967301 5.249894 4.486753 1.518080 19 H 4.823006 4.129745 5.755590 4.620544 2.154132 20 H 5.384158 4.891424 6.116909 5.274563 2.099107 21 C 3.928640 4.315257 4.491607 5.137863 2.565524 22 H 4.005789 4.520253 4.598885 5.449653 3.277279 23 H 4.832083 5.337194 5.232934 6.112948 3.295560 11 12 13 14 15 11 C 0.000000 12 C 1.404877 0.000000 13 C 2.382890 1.360297 0.000000 14 H 2.097725 3.351921 3.795942 0.000000 15 H 1.071863 2.147946 3.343438 2.413255 0.000000 16 H 2.148769 1.071522 2.110283 4.222363 2.467771 17 H 3.347645 2.094836 1.074781 4.859617 4.214075 18 C 2.490648 2.893407 2.564828 2.225656 3.447637 19 H 3.360184 3.833778 3.356342 2.499913 4.250644 20 H 2.907456 3.373290 3.207074 2.607570 3.744155 21 C 2.916610 2.508262 1.522176 3.537792 3.986995 22 H 3.786535 3.349761 2.155301 4.148089 4.850998 23 H 3.514694 2.995740 2.111501 4.240215 4.537999 16 17 18 19 20 16 H 0.000000 17 H 2.404155 0.000000 18 C 3.961123 3.541629 0.000000 19 H 4.903639 4.253189 1.081361 0.000000 20 H 4.376434 4.138987 1.084898 1.745902 0.000000 21 C 3.464105 2.220612 1.564355 2.197877 2.166260 22 H 4.248538 2.539837 2.193022 2.336482 2.913343 23 H 3.827968 2.547446 2.170174 2.847158 2.256525 21 22 23 21 C 0.000000 22 H 1.081354 0.000000 23 H 1.084136 1.743679 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.302163 0.076847 -0.019129 2 6 0 0.360344 0.663605 -1.104232 3 1 0 -0.084402 1.214238 -1.902137 4 6 0 0.404121 -0.707738 -1.062329 5 1 0 0.030149 -1.317130 -1.854487 6 6 0 1.566841 -1.097939 -0.198738 7 6 0 1.471565 1.189317 -0.259245 8 8 0 1.863660 -2.130920 0.308922 9 8 0 1.696355 2.258939 0.207196 10 6 0 -1.384425 1.338583 0.374197 11 6 0 -0.921404 0.652025 1.449472 12 6 0 -0.872863 -0.751290 1.404412 13 6 0 -1.234051 -1.387566 0.257632 14 1 0 -1.278279 2.406821 0.356868 15 1 0 -0.450757 1.173589 2.259011 16 1 0 -0.366094 -1.291423 2.178752 17 1 0 -1.053456 -2.444524 0.184296 18 6 0 -2.461411 0.730964 -0.506410 19 1 0 -2.473853 1.203062 -1.479195 20 1 0 -3.408557 0.952604 -0.026000 21 6 0 -2.327431 -0.822096 -0.637792 22 1 0 -2.159737 -1.104494 -1.668062 23 1 0 -3.260156 -1.278859 -0.326760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488699 0.8534645 0.6559317 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 816.9449423219 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= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.008147 -0.006654 0.011977 Ang= -1.83 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) = -605.593821973 A.U. after 14 cycles NFock= 14 Conv=0.92D-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 8 0.007740793 0.001531002 -0.020319625 2 6 -0.001964057 -0.013044875 0.001807956 3 1 0.001703872 0.006629737 -0.006313373 4 6 -0.005013968 0.019338051 0.004342867 5 1 0.000888709 -0.006717527 -0.006869234 6 6 0.001078605 0.003964701 0.008949688 7 6 0.001581314 -0.006044485 0.006892696 8 8 -0.003663181 -0.003215696 0.004447757 9 8 -0.004055635 0.002684553 0.005936019 10 6 0.002855004 0.000885279 0.000026965 11 6 0.001266231 -0.000506792 -0.003769668 12 6 0.000601938 0.002206812 -0.002443722 13 6 0.006690383 -0.007616234 0.000016305 14 1 -0.001230850 -0.000375767 0.002760679 15 1 -0.003069849 -0.000423666 0.001208230 16 1 -0.001957327 0.000188709 0.000521284 17 1 0.000031397 0.000145029 0.001749318 18 6 -0.003145795 -0.002473560 0.000325743 19 1 0.000574782 -0.000056975 0.000046305 20 1 0.000288837 0.001149177 0.000940381 21 6 -0.002633941 0.002886779 -0.000703587 22 1 0.001287340 -0.000934495 -0.000009727 23 1 0.000145397 -0.000199756 0.000456744 ------------------------------------------------------------------- Cartesian Forces: Max 0.020319625 RMS 0.005021739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008423872 RMS 0.001921834 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 --- -0.07843 0.00146 0.00500 0.00939 0.01107 Eigenvalues --- 0.01297 0.01515 0.01717 0.01927 0.02471 Eigenvalues --- 0.02738 0.03256 0.03337 0.03447 0.03926 Eigenvalues --- 0.04534 0.04888 0.05035 0.05674 0.06170 Eigenvalues --- 0.06883 0.07152 0.07276 0.07818 0.08222 Eigenvalues --- 0.08323 0.09208 0.09819 0.10566 0.10772 Eigenvalues --- 0.10989 0.12894 0.13244 0.14511 0.15575 Eigenvalues --- 0.15770 0.19258 0.20071 0.22546 0.24971 Eigenvalues --- 0.25782 0.26050 0.27025 0.28628 0.29139 Eigenvalues --- 0.29241 0.30260 0.35509 0.35510 0.35778 Eigenvalues --- 0.35786 0.35803 0.35804 0.36023 0.36025 Eigenvalues --- 0.36894 0.37108 0.37111 0.41079 0.57443 Eigenvalues --- 0.64522 1.10355 1.146971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65886 0.56323 -0.15236 0.12415 -0.10938 R12 D8 D15 D6 R17 1 -0.10894 -0.10545 -0.10368 0.10312 -0.10137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09088 0.03351 0.00314 -0.07843 2 R2 0.09530 0.04176 0.00045 0.00146 3 R3 -0.00346 -0.00468 0.00193 0.00500 4 R4 -0.04666 -0.15236 0.00905 0.00939 5 R5 -0.00656 -0.00710 -0.01285 0.01107 6 R6 -0.37233 0.65886 0.00265 0.01297 7 R7 -0.00334 -0.00298 0.00387 0.01515 8 R8 -0.00466 -0.00336 0.00128 0.01717 9 R9 -0.33197 0.56323 0.00112 0.01927 10 R10 -0.00016 0.01072 -0.00084 0.02471 11 R11 -0.00023 0.01134 0.00016 0.02738 12 R12 -0.03443 -0.10894 -0.00192 0.03256 13 R13 -0.00139 -0.00107 0.00291 0.03337 14 R14 -0.00993 -0.00655 0.00093 0.03447 15 R15 -0.09502 0.12415 0.00699 0.03926 16 R16 0.00020 0.00173 -0.00140 0.04534 17 R17 -0.03179 -0.10137 -0.00166 0.04888 18 R18 0.00012 0.00135 -0.00519 0.05035 19 R19 -0.00113 -0.00235 -0.00712 0.05674 20 R20 -0.00223 -0.00625 -0.00296 0.06170 21 R21 -0.00061 -0.00016 0.00042 0.06883 22 R22 0.00075 0.00057 -0.00010 0.07152 23 R23 -0.13235 0.03105 -0.00012 0.07276 24 R24 -0.00061 -0.00005 -0.00069 0.07818 25 R25 0.00058 0.00063 0.00037 0.08222 26 A1 0.11972 -0.03455 -0.00008 0.08323 27 A2 0.09911 0.00281 0.00122 0.09208 28 A3 -0.18450 0.01207 0.00296 0.09819 29 A4 -0.00907 -0.04290 0.00139 0.10566 30 A5 0.07297 0.02930 0.00039 0.10772 31 A6 0.00262 -0.01345 -0.00175 0.10989 32 A7 0.01277 -0.04372 0.00209 0.12894 33 A8 0.10352 0.00114 0.00078 0.13244 34 A9 0.07030 0.03163 -0.00007 0.14511 35 A10 0.07481 -0.01892 0.00000 0.15575 36 A11 -0.19270 0.01652 -0.00018 0.15770 37 A12 -0.04879 -0.03969 0.00102 0.19258 38 A13 -0.00366 -0.03846 -0.00068 0.20071 39 A14 -0.07167 -0.01587 -0.00070 0.22546 40 A15 0.06694 0.02211 0.00040 0.24971 41 A16 -0.00157 -0.00624 0.00116 0.25782 42 A17 -0.07222 -0.01525 -0.00588 0.26050 43 A18 0.06543 0.01621 -0.00395 0.27025 44 A19 0.00082 -0.00055 -0.00023 0.28628 45 A20 -0.02008 -0.03641 0.00062 0.29139 46 A21 -0.00317 0.00110 0.00497 0.29241 47 A22 -0.02426 -0.04909 -0.00267 0.30260 48 A23 0.03955 0.01506 -0.00005 0.35509 49 A24 -0.06334 0.02327 0.00023 0.35510 50 A25 0.04038 -0.00514 -0.00023 0.35778 51 A26 0.04114 0.01350 -0.00077 0.35786 52 A27 -0.00809 0.00208 -0.00011 0.35803 53 A28 -0.03778 -0.01740 -0.00009 0.35804 54 A29 0.04210 0.01264 -0.00012 0.36023 55 A30 -0.03820 -0.01772 -0.00009 0.36025 56 A31 -0.01126 0.00160 -0.00183 0.36894 57 A32 -0.04726 -0.01054 -0.00004 0.37108 58 A33 0.05724 -0.04646 0.00055 0.37111 59 A34 -0.04450 -0.03177 -0.00032 0.41079 60 A35 0.04286 0.01711 -0.00026 0.57443 61 A36 -0.07069 0.01686 -0.00627 0.64522 62 A37 0.04291 0.00243 0.00012 1.10355 63 A38 0.00221 0.00495 0.00066 1.14697 64 A39 -0.00557 -0.01692 0.000001000.00000 65 A40 0.03377 0.01228 0.000001000.00000 66 A41 -0.00130 -0.00637 0.000001000.00000 67 A42 -0.02050 0.01230 0.000001000.00000 68 A43 -0.00983 -0.00894 0.000001000.00000 69 A44 0.03976 0.00851 0.000001000.00000 70 A45 -0.00005 0.00281 0.000001000.00000 71 A46 -0.00621 -0.01261 0.000001000.00000 72 A47 -0.02320 0.01693 0.000001000.00000 73 A48 -0.01112 -0.01100 0.000001000.00000 74 A49 -0.00061 -0.00680 0.000001000.00000 75 D1 -0.26545 0.00224 0.000001000.00000 76 D2 -0.11276 0.00267 0.000001000.00000 77 D3 0.26395 -0.00435 0.000001000.00000 78 D4 0.11845 0.00549 0.000001000.00000 79 D5 0.01416 0.00145 0.000001000.00000 80 D6 -0.08160 0.10312 0.000001000.00000 81 D7 -0.02534 0.06500 0.000001000.00000 82 D8 0.09184 -0.10545 0.000001000.00000 83 D9 -0.00392 -0.00378 0.000001000.00000 84 D10 0.05233 -0.04190 0.000001000.00000 85 D11 0.04930 -0.06225 0.000001000.00000 86 D12 -0.04646 0.03942 0.000001000.00000 87 D13 0.00979 0.00130 0.000001000.00000 88 D14 -0.17050 -0.09186 0.000001000.00000 89 D15 -0.00410 -0.10368 0.000001000.00000 90 D16 -0.16456 0.01235 0.000001000.00000 91 D17 0.00185 0.00054 0.000001000.00000 92 D18 -0.14109 -0.01240 0.000001000.00000 93 D19 0.02531 -0.02422 0.000001000.00000 94 D20 0.05936 -0.01871 0.000001000.00000 95 D21 0.09409 -0.01347 0.000001000.00000 96 D22 0.12908 -0.03121 0.000001000.00000 97 D23 -0.04375 -0.00246 0.000001000.00000 98 D24 -0.00902 0.00277 0.000001000.00000 99 D25 0.02597 -0.01496 0.000001000.00000 100 D26 -0.12664 -0.01522 0.000001000.00000 101 D27 -0.09191 -0.00998 0.000001000.00000 102 D28 -0.05692 -0.02771 0.000001000.00000 103 D29 0.17029 -0.00714 0.000001000.00000 104 D30 0.00056 -0.00676 0.000001000.00000 105 D31 0.17555 0.09053 0.000001000.00000 106 D32 0.00582 0.09091 0.000001000.00000 107 D33 0.06998 0.01973 0.000001000.00000 108 D34 -0.09975 0.02011 0.000001000.00000 109 D35 0.04608 -0.00807 0.000001000.00000 110 D36 -0.00218 -0.01058 0.000001000.00000 111 D37 -0.04590 -0.00016 0.000001000.00000 112 D38 -0.06298 0.01044 0.000001000.00000 113 D39 -0.11123 0.00793 0.000001000.00000 114 D40 -0.15496 0.01835 0.000001000.00000 115 D41 0.14277 0.00544 0.000001000.00000 116 D42 0.09451 0.00293 0.000001000.00000 117 D43 0.05079 0.01335 0.000001000.00000 118 D44 0.01374 -0.02067 0.000001000.00000 119 D45 -0.02134 -0.03447 0.000001000.00000 120 D46 0.01906 -0.00399 0.000001000.00000 121 D47 -0.01601 -0.01779 0.000001000.00000 122 D48 -0.03675 -0.09558 0.000001000.00000 123 D49 -0.07182 -0.10938 0.000001000.00000 124 D50 -0.01578 -0.00783 0.000001000.00000 125 D51 -0.01220 0.00682 0.000001000.00000 126 D52 -0.01558 0.02158 0.000001000.00000 127 D53 0.02993 0.06035 0.000001000.00000 128 D54 0.03351 0.07500 0.000001000.00000 129 D55 0.03012 0.08976 0.000001000.00000 130 D56 -0.02535 -0.03427 0.000001000.00000 131 D57 -0.02177 -0.01962 0.000001000.00000 132 D58 -0.02515 -0.00486 0.000001000.00000 133 D59 0.00831 0.01089 0.000001000.00000 134 D60 -0.02987 -0.00634 0.000001000.00000 135 D61 0.04030 0.02270 0.000001000.00000 136 D62 0.00212 0.00547 0.000001000.00000 137 D63 -0.06893 0.03970 0.000001000.00000 138 D64 -0.01665 -0.01595 0.000001000.00000 139 D65 0.03389 0.07981 0.000001000.00000 140 D66 -0.02718 0.05949 0.000001000.00000 141 D67 0.02510 0.00383 0.000001000.00000 142 D68 0.07565 0.09959 0.000001000.00000 143 D69 0.05408 -0.04706 0.000001000.00000 144 D70 0.05292 -0.01654 0.000001000.00000 145 D71 0.04861 -0.03039 0.000001000.00000 146 D72 -0.04473 -0.07601 0.000001000.00000 147 D73 -0.04589 -0.04549 0.000001000.00000 148 D74 -0.05020 -0.05933 0.000001000.00000 149 D75 0.00560 0.02152 0.000001000.00000 150 D76 0.00444 0.05204 0.000001000.00000 151 D77 0.00013 0.03819 0.000001000.00000 152 D78 0.01220 -0.00522 0.000001000.00000 153 D79 0.00053 -0.02793 0.000001000.00000 154 D80 0.02136 -0.02284 0.000001000.00000 155 D81 0.02488 0.02025 0.000001000.00000 156 D82 0.01320 -0.00246 0.000001000.00000 157 D83 0.03403 0.00263 0.000001000.00000 158 D84 0.00549 0.01415 0.000001000.00000 159 D85 -0.00619 -0.00856 0.000001000.00000 160 D86 0.01464 -0.00347 0.000001000.00000 RFO step: Lambda0=1.255087166D-04 Lambda=-1.41692080D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05067580 RMS(Int)= 0.00301769 Iteration 2 RMS(Cart)= 0.00353357 RMS(Int)= 0.00120276 Iteration 3 RMS(Cart)= 0.00001602 RMS(Int)= 0.00120270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00254 0.00000 -0.00780 -0.00779 2.63315 R2 2.66253 -0.00274 0.00000 -0.00709 -0.00721 2.65532 R3 2.01559 -0.00079 0.00000 -0.00352 -0.00352 2.01207 R4 2.59399 -0.00842 0.00000 -0.02222 -0.02242 2.57157 R5 2.81892 -0.00275 0.00000 -0.01430 -0.01439 2.80452 R6 4.50594 -0.00230 0.00000 -0.16690 -0.16714 4.33881 R7 2.01655 -0.00078 0.00000 -0.00453 -0.00453 2.01202 R8 2.83457 -0.00244 0.00000 -0.01460 -0.01447 2.82009 R9 4.17799 0.00307 0.00000 -0.04331 -0.04323 4.13476 R10 2.24621 0.00145 0.00000 0.00478 0.00478 2.25099 R11 2.24567 0.00127 0.00000 0.00413 0.00413 2.24979 R12 2.56472 0.00265 0.00000 0.03555 0.03529 2.60001 R13 2.02888 -0.00003 0.00000 0.00023 0.00023 2.02911 R14 2.86876 -0.00004 0.00000 0.00025 0.00048 2.86923 R15 2.65483 -0.00007 0.00000 -0.01444 -0.01497 2.63986 R16 2.02553 0.00034 0.00000 0.00116 0.00116 2.02669 R17 2.57059 0.00348 0.00000 0.04043 0.04018 2.61077 R18 2.02488 0.00037 0.00000 0.00150 0.00150 2.02638 R19 2.03104 -0.00009 0.00000 -0.00075 -0.00075 2.03030 R20 2.87650 -0.00048 0.00000 0.00008 0.00046 2.87695 R21 2.04348 0.00001 0.00000 0.00008 0.00008 2.04355 R22 2.05016 0.00016 0.00000 0.00092 0.00092 2.05108 R23 2.95620 0.00014 0.00000 -0.00269 -0.00190 2.95430 R24 2.04346 0.00009 0.00000 0.00010 0.00010 2.04356 R25 2.04872 0.00006 0.00000 0.00064 0.00064 2.04936 A1 1.90885 -0.00217 0.00000 0.02451 0.01601 1.92485 A2 2.15541 0.00218 0.00000 0.04852 0.04896 2.20438 A3 2.15608 -0.00231 0.00000 -0.03573 -0.03557 2.12051 A4 1.58338 -0.00190 0.00000 -0.05546 -0.05566 1.52772 A5 1.88707 0.00045 0.00000 0.01030 0.00787 1.89494 A6 1.86211 0.00095 0.00000 0.00347 0.00359 1.86569 A7 1.66504 0.00010 0.00000 -0.00158 -0.00081 1.66423 A8 2.13728 0.00249 0.00000 0.05694 0.05796 2.19525 A9 1.87777 0.00043 0.00000 0.01078 0.00840 1.88618 A10 1.87736 0.00149 0.00000 0.01930 0.01946 1.89682 A11 2.15374 -0.00260 0.00000 -0.04465 -0.04477 2.10898 A12 1.57873 -0.00234 0.00000 -0.06059 -0.06162 1.51710 A13 1.72201 0.00016 0.00000 -0.00452 -0.00374 1.71827 A14 1.83710 0.00207 0.00000 0.02136 0.01582 1.85292 A15 2.14630 -0.00107 0.00000 -0.00306 -0.00027 2.14602 A16 2.29899 -0.00106 0.00000 -0.01831 -0.01556 2.28344 A17 1.83115 0.00227 0.00000 0.02316 0.01725 1.84840 A18 2.13209 -0.00067 0.00000 -0.00020 0.00273 2.13482 A19 2.31919 -0.00165 0.00000 -0.02339 -0.02049 2.29870 A20 1.66936 -0.00017 0.00000 0.01142 0.01167 1.68102 A21 1.77144 -0.00113 0.00000 -0.04861 -0.04839 1.72306 A22 1.61696 -0.00028 0.00000 0.00613 0.00552 1.62248 A23 2.07417 0.00023 0.00000 0.00897 0.00845 2.08262 A24 2.09341 0.00033 0.00000 0.00486 0.00473 2.09813 A25 2.04769 0.00005 0.00000 -0.00188 -0.00174 2.04595 A26 2.08482 -0.00060 0.00000 -0.00844 -0.00822 2.07659 A27 2.09674 0.00032 0.00000 0.00422 0.00355 2.10029 A28 2.08875 0.00004 0.00000 -0.00338 -0.00411 2.08465 A29 2.07727 0.00005 0.00000 0.00033 0.00075 2.07801 A30 2.09057 -0.00038 0.00000 -0.00727 -0.00772 2.08285 A31 2.09326 0.00008 0.00000 0.00078 0.00035 2.09361 A32 1.73427 -0.00191 0.00000 -0.03028 -0.02975 1.70452 A33 1.70838 0.00140 0.00000 0.01266 0.01284 1.72122 A34 1.63764 -0.00092 0.00000 -0.01015 -0.01087 1.62678 A35 2.06337 0.00034 0.00000 0.00860 0.00819 2.07156 A36 2.10933 0.00013 0.00000 0.00236 0.00199 2.11132 A37 2.03296 0.00015 0.00000 0.00091 0.00124 2.03420 A38 1.93398 0.00011 0.00000 0.00001 0.00010 1.93409 A39 1.85534 -0.00025 0.00000 0.00344 0.00342 1.85876 A40 1.96635 0.00051 0.00000 0.00205 0.00186 1.96822 A41 1.87456 -0.00045 0.00000 -0.00777 -0.00778 1.86679 A42 1.93784 -0.00054 0.00000 -0.00491 -0.00479 1.93305 A43 1.89102 0.00059 0.00000 0.00726 0.00723 1.89825 A44 1.96159 0.00015 0.00000 0.00054 0.00049 1.96208 A45 1.93056 0.00010 0.00000 -0.00113 -0.00115 1.92941 A46 1.86785 -0.00002 0.00000 0.00531 0.00533 1.87318 A47 1.93111 -0.00033 0.00000 -0.00250 -0.00242 1.92868 A48 1.89705 0.00063 0.00000 0.00597 0.00589 1.90294 A49 1.87207 -0.00053 0.00000 -0.00820 -0.00819 1.86387 D1 0.37241 -0.00719 0.00000 -0.19971 -0.20039 0.17202 D2 -2.73103 -0.00563 0.00000 -0.19923 -0.19973 -2.93076 D3 -0.38059 0.00718 0.00000 0.20427 0.20499 -0.17560 D4 2.72415 0.00592 0.00000 0.19328 0.19371 2.91785 D5 0.04872 0.00036 0.00000 0.02196 0.02214 0.07087 D6 2.70818 0.00013 0.00000 0.05146 0.05258 2.76077 D7 -1.73486 0.00111 0.00000 0.05887 0.06023 -1.67463 D8 -2.67413 0.00028 0.00000 -0.02115 -0.02213 -2.69625 D9 -0.01466 0.00005 0.00000 0.00834 0.00831 -0.00635 D10 1.82547 0.00103 0.00000 0.01576 0.01596 1.84144 D11 1.83537 -0.00038 0.00000 -0.02460 -0.02563 1.80975 D12 -1.78835 -0.00061 0.00000 0.00489 0.00481 -1.78354 D13 0.05179 0.00037 0.00000 0.01231 0.01246 0.06425 D14 -2.48646 -0.00518 0.00000 -0.19451 -0.19309 -2.67955 D15 0.69772 -0.00377 0.00000 -0.18274 -0.18118 0.51654 D16 0.23619 -0.00377 0.00000 -0.12653 -0.12715 0.10904 D17 -2.86282 -0.00237 0.00000 -0.11476 -0.11524 -2.97806 D18 2.14804 -0.00261 0.00000 -0.12118 -0.12189 2.02615 D19 -0.95097 -0.00121 0.00000 -0.10941 -0.10998 -1.06094 D20 3.12102 0.00226 0.00000 0.03066 0.03114 -3.13103 D21 -1.05064 0.00218 0.00000 0.03191 0.03200 -1.01863 D22 1.01889 0.00198 0.00000 0.02360 0.02414 1.04303 D23 0.93152 0.00042 0.00000 -0.00108 -0.00147 0.93006 D24 3.04306 0.00035 0.00000 0.00017 -0.00061 3.04245 D25 -1.17060 0.00014 0.00000 -0.00814 -0.00847 -1.17907 D26 -1.00165 -0.00030 0.00000 -0.01223 -0.01035 -1.01200 D27 1.10988 -0.00037 0.00000 -0.01099 -0.00949 1.10039 D28 -3.10378 -0.00058 0.00000 -0.01929 -0.01736 -3.12113 D29 -0.21426 0.00379 0.00000 0.11396 0.11466 -0.09960 D30 2.88445 0.00204 0.00000 0.11404 0.11450 2.99895 D31 2.43959 0.00530 0.00000 0.17869 0.17730 2.61689 D32 -0.74489 0.00356 0.00000 0.17877 0.17714 -0.56775 D33 -2.16249 0.00197 0.00000 0.09165 0.09249 -2.07000 D34 0.93621 0.00023 0.00000 0.09172 0.09233 1.02854 D35 -1.03256 -0.00018 0.00000 -0.00876 -0.00856 -1.04113 D36 -3.13471 -0.00043 0.00000 -0.01341 -0.01280 3.13567 D37 1.09921 -0.00061 0.00000 -0.01427 -0.01380 1.08541 D38 3.07885 -0.00228 0.00000 -0.05065 -0.05095 3.02791 D39 0.97670 -0.00252 0.00000 -0.05530 -0.05518 0.92152 D40 -1.07256 -0.00271 0.00000 -0.05616 -0.05618 -1.12874 D41 0.91600 0.00079 0.00000 0.00675 0.00480 0.92081 D42 -1.18615 0.00055 0.00000 0.00210 0.00057 -1.18558 D43 3.04778 0.00036 0.00000 0.00124 -0.00043 3.04735 D44 -1.12157 -0.00019 0.00000 -0.00952 -0.00892 -1.13049 D45 1.84776 -0.00178 0.00000 -0.06024 -0.05993 1.78783 D46 -2.97938 0.00118 0.00000 0.03818 0.03861 -2.94077 D47 -0.01005 -0.00041 0.00000 -0.01253 -0.01240 -0.02245 D48 0.55992 -0.00056 0.00000 0.00516 0.00530 0.56523 D49 -2.75393 -0.00215 0.00000 -0.04556 -0.04571 -2.79964 D50 -1.07751 0.00026 0.00000 0.01941 0.01942 -1.05809 D51 -3.10898 0.00087 0.00000 0.02667 0.02666 -3.08232 D52 1.10555 0.00002 0.00000 0.01448 0.01457 1.12013 D53 -2.78906 0.00058 0.00000 0.00192 0.00192 -2.78714 D54 1.46265 0.00120 0.00000 0.00918 0.00916 1.47181 D55 -0.60600 0.00034 0.00000 -0.00300 -0.00292 -0.60892 D56 0.74436 -0.00117 0.00000 -0.03300 -0.03293 0.71143 D57 -1.28711 -0.00056 0.00000 -0.02574 -0.02569 -1.31281 D58 2.92742 -0.00141 0.00000 -0.03793 -0.03778 2.88964 D59 0.05281 -0.00019 0.00000 -0.00916 -0.00909 0.04372 D60 2.97005 -0.00145 0.00000 -0.03986 -0.03989 2.93016 D61 -2.91732 0.00137 0.00000 0.04056 0.04069 -2.87663 D62 -0.00007 0.00011 0.00000 0.00986 0.00988 0.00981 D63 1.16405 -0.00158 0.00000 -0.02241 -0.02292 1.14113 D64 2.98370 -0.00096 0.00000 -0.02294 -0.02322 2.96048 D65 -0.58510 0.00070 0.00000 0.00837 0.00832 -0.57678 D66 -1.75284 -0.00025 0.00000 0.00939 0.00913 -1.74372 D67 0.06680 0.00036 0.00000 0.00887 0.00883 0.07564 D68 2.78119 0.00203 0.00000 0.04018 0.04037 2.82156 D69 -1.33322 0.00234 0.00000 0.03911 0.03892 -1.29430 D70 0.83480 0.00209 0.00000 0.03539 0.03525 0.87006 D71 2.86866 0.00149 0.00000 0.02805 0.02792 2.89658 D72 0.46965 -0.00047 0.00000 -0.00263 -0.00263 0.46702 D73 2.63768 -0.00072 0.00000 -0.00635 -0.00630 2.63138 D74 -1.61165 -0.00132 0.00000 -0.01369 -0.01364 -1.62529 D75 -3.09205 0.00121 0.00000 0.02995 0.02988 -3.06216 D76 -0.92402 0.00096 0.00000 0.02623 0.02621 -0.89781 D77 1.10984 0.00036 0.00000 0.01889 0.01888 1.12872 D78 0.10044 -0.00013 0.00000 -0.00132 -0.00140 0.09904 D79 -2.06729 -0.00011 0.00000 0.00165 0.00157 -2.06572 D80 2.16460 0.00034 0.00000 0.00947 0.00940 2.17400 D81 2.28140 -0.00001 0.00000 -0.00356 -0.00357 2.27782 D82 0.11367 0.00000 0.00000 -0.00060 -0.00061 0.11306 D83 -1.93763 0.00046 0.00000 0.00722 0.00722 -1.93041 D84 -1.94721 -0.00050 0.00000 -0.01142 -0.01142 -1.95863 D85 2.16825 -0.00049 0.00000 -0.00846 -0.00846 2.15979 D86 0.11695 -0.00003 0.00000 -0.00064 -0.00063 0.11632 Item Value Threshold Converged? Maximum Force 0.008424 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.308589 0.001800 NO RMS Displacement 0.050147 0.001200 NO Predicted change in Energy=-1.051804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.119814 -0.034237 -0.268418 2 6 0 -0.295956 0.617000 0.984323 3 1 0 0.133822 1.210872 1.756515 4 6 0 -0.255828 -0.740288 0.894969 5 1 0 0.160622 -1.399796 1.619704 6 6 0 -1.379719 -1.179810 0.017053 7 6 0 -1.432517 1.111063 0.167835 8 8 0 -1.642908 -2.250443 -0.433913 9 8 0 -1.753626 2.209551 -0.160182 10 6 0 1.337951 1.426220 -0.411069 11 6 0 0.926533 0.747935 -1.535199 12 6 0 0.987512 -0.647661 -1.543831 13 6 0 1.409312 -1.308011 -0.405969 14 1 0 1.123912 2.474626 -0.321670 15 1 0 0.379495 1.256466 -2.304844 16 1 0 0.493576 -1.190317 -2.325757 17 1 0 1.295428 -2.375212 -0.356810 18 6 0 2.458496 0.870207 0.449493 19 1 0 2.427801 1.296462 1.442868 20 1 0 3.388011 1.196229 -0.006330 21 6 0 2.451988 -0.691698 0.516386 22 1 0 2.304059 -1.026666 1.533910 23 1 0 3.421163 -1.063137 0.202037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.306498 0.000000 3 H 3.275596 1.064741 0.000000 4 C 2.307905 1.360818 2.168206 0.000000 5 H 3.260390 2.163246 2.614387 1.064717 0.000000 6 C 1.393403 2.310558 3.321430 1.492329 2.233726 7 C 1.405136 1.484090 2.233223 2.311022 3.309143 8 O 2.272971 3.471009 4.464913 2.443457 2.862457 9 O 2.276048 2.443545 2.869416 3.472506 4.456425 10 C 3.756252 2.295998 2.488920 2.989920 3.673759 11 C 3.390687 2.803500 3.417321 3.085207 3.892657 12 C 3.414446 3.104548 3.882682 2.739017 3.355206 13 C 3.754484 2.923442 3.556400 2.188022 2.381387 14 H 4.101096 2.678137 2.626063 3.703993 4.439370 15 H 3.472678 3.418153 4.069038 3.824848 4.744018 16 H 3.521217 3.853100 4.749745 3.337245 3.965022 17 H 4.141480 3.644787 4.321513 2.578046 2.479079 18 C 4.721688 2.817297 2.688581 3.187428 3.435481 19 H 5.037863 2.844430 2.316903 3.413270 3.527205 20 H 5.649680 3.858563 3.701025 4.223743 4.449649 21 C 4.685035 3.079423 3.245240 2.734584 2.639900 22 H 4.878930 3.124702 3.125069 2.653918 2.177363 23 H 5.655298 4.153529 4.288838 3.755616 3.571309 6 7 8 9 10 6 C 0.000000 7 C 2.296436 0.000000 8 O 1.191173 3.421416 0.000000 9 O 3.414526 1.190539 4.469758 0.000000 10 C 3.789513 2.847797 4.733275 3.199126 0.000000 11 C 3.382970 2.932115 4.099406 3.348170 1.375864 12 C 2.885017 3.446658 3.274131 4.194280 2.388920 13 C 2.823841 3.775865 3.194527 4.736859 2.735166 14 H 4.442725 2.938409 5.476693 2.894231 1.073760 15 H 3.797563 3.068985 4.459698 3.171459 2.129281 16 H 2.999684 3.901818 3.044258 4.615055 3.350412 17 H 2.953840 4.457696 2.941994 5.509578 3.802057 18 C 4.372810 3.908622 5.228802 4.461784 1.518334 19 H 4.760471 4.069661 5.716075 4.570321 2.154459 20 H 5.327041 4.824425 6.113307 5.242798 2.102250 21 C 3.894813 4.296605 4.483406 5.153851 2.566481 22 H 3.986795 4.516420 4.576954 5.459657 3.276119 23 H 4.805861 5.318508 5.240128 6.133526 3.303418 11 12 13 14 15 11 C 0.000000 12 C 1.396955 0.000000 13 C 2.394817 1.381559 0.000000 14 H 2.119686 3.355735 3.794325 0.000000 15 H 1.072477 2.138814 3.353027 2.443573 0.000000 16 H 2.137582 1.072313 2.130260 4.224392 2.449530 17 H 3.358383 2.118552 1.074386 4.852998 4.221713 18 C 2.510152 2.905350 2.564612 2.224852 3.472436 19 H 3.379877 3.843750 3.352431 2.490340 4.271124 20 H 2.932112 3.395031 3.216548 2.619138 3.786551 21 C 2.934035 2.528067 1.522418 3.534364 4.006234 22 H 3.803448 3.368892 2.154730 4.134607 4.863401 23 H 3.538524 3.023794 2.115935 4.250577 4.573484 16 17 18 19 20 16 H 0.000000 17 H 2.433864 0.000000 18 C 3.976013 3.540565 0.000000 19 H 4.912009 4.242912 1.081402 0.000000 20 H 4.410567 4.154147 1.085386 1.741328 0.000000 21 C 3.487374 2.221334 1.563350 2.193566 2.171092 22 H 4.266340 2.531944 2.190420 2.328202 2.913512 23 H 3.869972 2.559805 2.173887 2.845020 2.269197 21 22 23 21 C 0.000000 22 H 1.081407 0.000000 23 H 1.084474 1.738717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.210437 0.036723 0.105567 2 6 0 0.334953 0.673295 -1.076494 3 1 0 -0.134908 1.285727 -1.809864 4 6 0 0.350136 -0.687230 -1.052706 5 1 0 -0.056154 -1.327456 -1.800142 6 6 0 1.509701 -1.122723 -0.220359 7 6 0 1.469160 1.173011 -0.260172 8 8 0 1.824699 -2.202282 0.172352 9 8 0 1.754133 2.266544 0.114472 10 6 0 -1.297953 1.348168 0.389717 11 6 0 -0.835274 0.633868 1.470784 12 6 0 -0.841217 -0.761859 1.412517 13 6 0 -1.262027 -1.383323 0.252601 14 1 0 -1.127278 2.407426 0.347265 15 1 0 -0.291602 1.126520 2.253039 16 1 0 -0.309056 -1.321057 2.156801 17 1 0 -1.107463 -2.441483 0.149095 18 6 0 -2.414710 0.789383 -0.473968 19 1 0 -2.422918 1.263688 -1.445769 20 1 0 -3.345916 1.055454 0.016058 21 6 0 -2.348390 -0.765983 -0.617147 22 1 0 -2.210141 -1.045526 -1.652611 23 1 0 -3.294990 -1.190817 -0.301637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395424 0.8799120 0.6640973 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 821.0948396066 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= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.006119 -0.007703 0.010847 Ang= -1.68 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) = -605.603716636 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 8 0.008203811 0.002480524 -0.009751224 2 6 0.000529660 0.006166264 0.000729330 3 1 -0.000698456 0.001935883 -0.001063055 4 6 -0.003188776 -0.004702272 0.001929964 5 1 -0.000792527 -0.002242170 -0.000882142 6 6 0.000626348 0.001501598 0.003443049 7 6 0.001275868 -0.004354798 -0.000263883 8 8 -0.003671939 0.000050527 0.003648964 9 8 -0.004395546 0.000320674 0.004765831 10 6 -0.005173300 -0.006214398 -0.005536298 11 6 0.005047981 0.003999717 0.006568886 12 6 0.005135357 -0.003931363 0.007877768 13 6 -0.002727854 0.005194736 -0.008063457 14 1 -0.000008242 -0.000279965 0.000101293 15 1 -0.000338472 0.000576762 0.001015243 16 1 0.000245823 -0.000881247 0.000773704 17 1 -0.000063544 0.000262687 0.000236252 18 6 -0.000456184 -0.001235209 -0.002368146 19 1 -0.000054140 0.000405193 -0.000153357 20 1 0.000199630 -0.000044915 0.000360148 21 6 -0.000556191 0.001491603 -0.002930666 22 1 0.000610718 -0.001158393 -0.000096808 23 1 0.000249977 0.000658562 -0.000341396 ------------------------------------------------------------------- Cartesian Forces: Max 0.009751224 RMS 0.003335301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010432081 RMS 0.001644815 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 --- -0.07762 0.00131 0.00511 0.00770 0.01014 Eigenvalues --- 0.01296 0.01512 0.01701 0.01917 0.02346 Eigenvalues --- 0.02662 0.03178 0.03288 0.03429 0.03956 Eigenvalues --- 0.04554 0.04872 0.05049 0.05568 0.06306 Eigenvalues --- 0.06996 0.07246 0.07461 0.07877 0.08243 Eigenvalues --- 0.08339 0.09150 0.09829 0.10665 0.10725 Eigenvalues --- 0.11018 0.12806 0.13263 0.14415 0.15474 Eigenvalues --- 0.15641 0.19283 0.20079 0.22563 0.24962 Eigenvalues --- 0.25785 0.26318 0.27106 0.28617 0.29364 Eigenvalues --- 0.29683 0.30299 0.35509 0.35510 0.35778 Eigenvalues --- 0.35787 0.35804 0.35804 0.36023 0.36025 Eigenvalues --- 0.37066 0.37110 0.37117 0.41060 0.57995 Eigenvalues --- 0.64494 1.10355 1.146781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65310 0.56020 -0.15407 0.12446 -0.11239 D15 D8 D6 R12 D68 1 -0.10928 -0.10893 0.10787 -0.10644 0.10216 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08036 0.03273 0.00199 -0.07762 2 R2 0.08163 0.04142 0.00156 0.00131 3 R3 -0.00107 -0.00476 0.00033 0.00511 4 R4 -0.01967 -0.15407 0.01052 0.00770 5 R5 -0.00387 -0.00680 -0.00020 0.01014 6 R6 -0.44718 0.65310 0.00091 0.01296 7 R7 -0.00107 -0.00314 0.00105 0.01512 8 R8 -0.00285 -0.00310 0.00040 0.01701 9 R9 -0.38210 0.56020 0.00014 0.01917 10 R10 0.00011 0.01083 -0.00025 0.02346 11 R11 0.00007 0.01140 0.00006 0.02662 12 R12 -0.00975 -0.10644 -0.00094 0.03178 13 R13 -0.00038 -0.00102 0.00108 0.03288 14 R14 -0.00470 -0.00605 0.00031 0.03429 15 R15 -0.09972 0.12446 0.00176 0.03956 16 R16 0.00009 0.00179 0.00008 0.04554 17 R17 -0.00723 -0.09813 -0.00009 0.04872 18 R18 0.00008 0.00141 -0.00073 0.05049 19 R19 -0.00034 -0.00234 -0.00211 0.05568 20 R20 0.00371 -0.00558 0.00203 0.06306 21 R21 -0.00017 -0.00016 -0.00007 0.06996 22 R22 0.00024 0.00059 0.00110 0.07246 23 R23 -0.11565 0.03210 -0.00168 0.07461 24 R24 -0.00017 -0.00007 0.00112 0.07877 25 R25 0.00018 0.00064 0.00010 0.08243 26 A1 0.09009 -0.03360 -0.00042 0.08339 27 A2 0.08418 0.00158 0.00117 0.09150 28 A3 -0.16694 0.00693 0.00257 0.09829 29 A4 0.00906 -0.04408 0.00157 0.10665 30 A5 0.05641 0.02999 -0.00069 0.10725 31 A6 0.00850 -0.01476 -0.00244 0.11018 32 A7 0.02956 -0.04264 0.00130 0.12806 33 A8 0.09107 0.00050 0.00151 0.13263 34 A9 0.05254 0.03264 -0.00017 0.14415 35 A10 0.07074 -0.01863 -0.00087 0.15474 36 A11 -0.17698 0.01115 -0.00163 0.15641 37 A12 -0.02992 -0.04042 -0.00068 0.19283 38 A13 0.01091 -0.03849 -0.00007 0.20079 39 A14 -0.07161 -0.01511 -0.00003 0.22563 40 A15 0.06498 0.02197 0.00039 0.24962 41 A16 0.00114 -0.00685 0.00079 0.25785 42 A17 -0.07297 -0.01428 0.00260 0.26318 43 A18 0.06487 0.01590 0.00138 0.27106 44 A19 0.00145 -0.00112 -0.00045 0.28617 45 A20 -0.00279 -0.03632 -0.00125 0.29364 46 A21 0.00740 -0.00072 -0.01477 0.29683 47 A22 -0.00696 -0.04885 -0.00405 0.30299 48 A23 0.02968 0.01462 -0.00010 0.35509 49 A24 -0.06386 0.02278 0.00003 0.35510 50 A25 0.03415 -0.00667 -0.00025 0.35778 51 A26 0.03156 0.01354 0.00030 0.35787 52 A27 -0.00639 0.00193 0.00009 0.35804 53 A28 -0.02857 -0.01817 0.00007 0.35804 54 A29 0.03375 0.01338 -0.00007 0.36023 55 A30 -0.02883 -0.01885 -0.00029 0.36025 56 A31 -0.00901 0.00130 0.00039 0.37066 57 A32 -0.03402 -0.01111 -0.00043 0.37110 58 A33 0.06674 -0.04649 -0.00048 0.37117 59 A34 -0.02798 -0.03197 0.00301 0.41060 60 A35 0.03406 0.01676 -0.00140 0.57995 61 A36 -0.07312 0.01531 -0.00321 0.64494 62 A37 0.03721 0.00203 -0.00055 1.10355 63 A38 0.00079 0.00489 -0.00088 1.14678 64 A39 -0.00188 -0.01717 0.000001000.00000 65 A40 0.02549 0.01319 0.000001000.00000 66 A41 -0.00085 -0.00667 0.000001000.00000 67 A42 -0.01887 0.01219 0.000001000.00000 68 A43 -0.00542 -0.00910 0.000001000.00000 69 A44 0.03361 0.00950 0.000001000.00000 70 A45 -0.00235 0.00264 0.000001000.00000 71 A46 -0.00356 -0.01278 0.000001000.00000 72 A47 -0.02116 0.01698 0.000001000.00000 73 A48 -0.00811 -0.01135 0.000001000.00000 74 A49 0.00034 -0.00712 0.000001000.00000 75 D1 -0.26954 -0.00272 0.000001000.00000 76 D2 -0.13622 -0.00249 0.000001000.00000 77 D3 0.26873 0.00068 0.000001000.00000 78 D4 0.14145 0.01008 0.000001000.00000 79 D5 0.01086 0.00248 0.000001000.00000 80 D6 -0.11510 0.10787 0.000001000.00000 81 D7 -0.04850 0.07031 0.000001000.00000 82 D8 0.12406 -0.10893 0.000001000.00000 83 D9 -0.00190 -0.00353 0.000001000.00000 84 D10 0.06469 -0.04109 0.000001000.00000 85 D11 0.06598 -0.06652 0.000001000.00000 86 D12 -0.05999 0.03887 0.000001000.00000 87 D13 0.00661 0.00131 0.000001000.00000 88 D14 -0.11773 -0.09802 0.000001000.00000 89 D15 0.02423 -0.10928 0.000001000.00000 90 D16 -0.16337 0.00528 0.000001000.00000 91 D17 -0.02142 -0.00597 0.000001000.00000 92 D18 -0.13019 -0.02067 0.000001000.00000 93 D19 0.01176 -0.03193 0.000001000.00000 94 D20 0.05621 -0.02010 0.000001000.00000 95 D21 0.08790 -0.01404 0.000001000.00000 96 D22 0.12242 -0.03081 0.000001000.00000 97 D23 -0.03770 -0.00377 0.000001000.00000 98 D24 -0.00601 0.00229 0.000001000.00000 99 D25 0.02851 -0.01447 0.000001000.00000 100 D26 -0.11051 -0.01711 0.000001000.00000 101 D27 -0.07881 -0.01105 0.000001000.00000 102 D28 -0.04429 -0.02782 0.000001000.00000 103 D29 0.16729 0.00008 0.000001000.00000 104 D30 0.02120 0.00069 0.000001000.00000 105 D31 0.12729 0.09558 0.000001000.00000 106 D32 -0.01881 0.09618 0.000001000.00000 107 D33 0.06967 0.02674 0.000001000.00000 108 D34 -0.07643 0.02735 0.000001000.00000 109 D35 0.04555 -0.00867 0.000001000.00000 110 D36 0.00236 -0.01181 0.000001000.00000 111 D37 -0.03952 -0.00089 0.000001000.00000 112 D38 -0.05381 0.00972 0.000001000.00000 113 D39 -0.09700 0.00658 0.000001000.00000 114 D40 -0.13889 0.01750 0.000001000.00000 115 D41 0.12910 0.00513 0.000001000.00000 116 D42 0.08591 0.00198 0.000001000.00000 117 D43 0.04402 0.01290 0.000001000.00000 118 D44 0.02330 -0.02150 0.000001000.00000 119 D45 0.00241 -0.03753 0.000001000.00000 120 D46 0.00885 -0.00234 0.000001000.00000 121 D47 -0.01204 -0.01837 0.000001000.00000 122 D48 0.00168 -0.09636 0.000001000.00000 123 D49 -0.01922 -0.11239 0.000001000.00000 124 D50 -0.01149 -0.00749 0.000001000.00000 125 D51 -0.00981 0.00765 0.000001000.00000 126 D52 -0.01658 0.02236 0.000001000.00000 127 D53 0.00521 0.06076 0.000001000.00000 128 D54 0.00688 0.07591 0.000001000.00000 129 D55 0.00012 0.09061 0.000001000.00000 130 D56 -0.00147 -0.03551 0.000001000.00000 131 D57 0.00020 -0.02036 0.000001000.00000 132 D58 -0.00656 -0.00566 0.000001000.00000 133 D59 0.00350 0.01047 0.000001000.00000 134 D60 -0.01566 -0.00748 0.000001000.00000 135 D61 0.02141 0.02379 0.000001000.00000 136 D62 0.00225 0.00584 0.000001000.00000 137 D63 -0.07394 0.03962 0.000001000.00000 138 D64 -0.00655 -0.01693 0.000001000.00000 139 D65 -0.00295 0.08111 0.000001000.00000 140 D66 -0.05176 0.06066 0.000001000.00000 141 D67 0.01563 0.00411 0.000001000.00000 142 D68 0.01923 0.10216 0.000001000.00000 143 D69 0.06742 -0.04708 0.000001000.00000 144 D70 0.06259 -0.01599 0.000001000.00000 145 D71 0.05972 -0.03036 0.000001000.00000 146 D72 -0.00273 -0.07742 0.000001000.00000 147 D73 -0.00757 -0.04633 0.000001000.00000 148 D74 -0.01043 -0.06070 0.000001000.00000 149 D75 0.00081 0.02173 0.000001000.00000 150 D76 -0.00402 0.05283 0.000001000.00000 151 D77 -0.00689 0.03846 0.000001000.00000 152 D78 0.00297 -0.00513 0.000001000.00000 153 D79 -0.00261 -0.02826 0.000001000.00000 154 D80 0.01406 -0.02267 0.000001000.00000 155 D81 0.00860 0.02072 0.000001000.00000 156 D82 0.00301 -0.00241 0.000001000.00000 157 D83 0.01968 0.00318 0.000001000.00000 158 D84 -0.00660 0.01417 0.000001000.00000 159 D85 -0.01218 -0.00896 0.000001000.00000 160 D86 0.00449 -0.00337 0.000001000.00000 RFO step: Lambda0=5.076349797D-05 Lambda=-8.53735091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04236710 RMS(Int)= 0.00342418 Iteration 2 RMS(Cart)= 0.00424163 RMS(Int)= 0.00103583 Iteration 3 RMS(Cart)= 0.00002834 RMS(Int)= 0.00103555 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00132 0.00000 -0.00927 -0.00922 2.62393 R2 2.65532 -0.00319 0.00000 -0.01620 -0.01612 2.63920 R3 2.01207 0.00003 0.00000 -0.00046 -0.00046 2.01161 R4 2.57157 0.00413 0.00000 0.05686 0.05667 2.62824 R5 2.80452 -0.00145 0.00000 -0.01005 -0.01006 2.79447 R6 4.33881 -0.00102 0.00000 -0.12257 -0.12255 4.21626 R7 2.01202 0.00048 0.00000 0.00088 0.00088 2.01290 R8 2.82009 -0.00185 0.00000 -0.01261 -0.01265 2.80744 R9 4.13476 0.00274 0.00000 -0.01504 -0.01513 4.11963 R10 2.25099 -0.00062 0.00000 0.00274 0.00274 2.25373 R11 2.24979 0.00017 0.00000 0.00381 0.00381 2.25361 R12 2.60001 -0.00954 0.00000 -0.02914 -0.02934 2.57066 R13 2.02911 -0.00026 0.00000 -0.00012 -0.00012 2.02900 R14 2.86923 -0.00153 0.00000 -0.00889 -0.00858 2.86065 R15 2.63986 0.00099 0.00000 -0.01394 -0.01444 2.62542 R16 2.02669 -0.00028 0.00000 -0.00144 -0.00144 2.02524 R17 2.61077 -0.01043 0.00000 -0.03514 -0.03542 2.57535 R18 2.02638 -0.00023 0.00000 -0.00106 -0.00106 2.02532 R19 2.03030 -0.00024 0.00000 -0.00058 -0.00058 2.02971 R20 2.87695 -0.00174 0.00000 -0.00973 -0.00957 2.86738 R21 2.04355 0.00002 0.00000 0.00000 0.00000 2.04356 R22 2.05108 0.00001 0.00000 -0.00002 -0.00002 2.05106 R23 2.95430 -0.00097 0.00000 -0.00689 -0.00627 2.94804 R24 2.04356 0.00018 0.00000 0.00075 0.00075 2.04432 R25 2.04936 0.00010 0.00000 0.00039 0.00039 2.04975 A1 1.92485 0.00144 0.00000 0.02852 0.02129 1.94614 A2 2.20438 0.00099 0.00000 0.01994 0.02075 2.22513 A3 2.12051 -0.00037 0.00000 -0.00592 -0.00498 2.11552 A4 1.52772 0.00064 0.00000 -0.01062 -0.01107 1.51665 A5 1.89494 -0.00089 0.00000 -0.00438 -0.00643 1.88851 A6 1.86569 -0.00045 0.00000 0.00138 0.00115 1.86685 A7 1.66423 0.00047 0.00000 -0.01750 -0.01684 1.64739 A8 2.19525 0.00099 0.00000 0.02619 0.02699 2.22224 A9 1.88618 -0.00084 0.00000 -0.00592 -0.00804 1.87814 A10 1.89682 -0.00152 0.00000 -0.01790 -0.01804 1.87878 A11 2.10898 -0.00043 0.00000 -0.00863 -0.00763 2.10134 A12 1.51710 0.00115 0.00000 -0.00562 -0.00577 1.51133 A13 1.71827 0.00097 0.00000 -0.00264 -0.00203 1.71624 A14 1.85292 0.00034 0.00000 0.01011 0.00524 1.85816 A15 2.14602 -0.00159 0.00000 -0.00941 -0.00692 2.13910 A16 2.28344 0.00123 0.00000 -0.00062 0.00177 2.28521 A17 1.84840 0.00068 0.00000 0.01032 0.00524 1.85364 A18 2.13482 -0.00130 0.00000 -0.00318 -0.00101 2.13381 A19 2.29870 0.00064 0.00000 -0.00517 -0.00302 2.29568 A20 1.68102 0.00024 0.00000 0.02257 0.02324 1.70426 A21 1.72306 -0.00113 0.00000 -0.03282 -0.03297 1.69008 A22 1.62248 0.00168 0.00000 0.03352 0.03326 1.65574 A23 2.08262 0.00062 0.00000 -0.00174 -0.00192 2.08070 A24 2.09813 -0.00146 0.00000 -0.00973 -0.01048 2.08765 A25 2.04595 0.00054 0.00000 0.00297 0.00355 2.04950 A26 2.07659 0.00097 0.00000 -0.00354 -0.00344 2.07315 A27 2.10029 -0.00148 0.00000 -0.01107 -0.01137 2.08892 A28 2.08465 0.00044 0.00000 0.00755 0.00715 2.09179 A29 2.07801 0.00139 0.00000 0.00077 0.00091 2.07893 A30 2.08285 0.00044 0.00000 0.00872 0.00850 2.09135 A31 2.09361 -0.00186 0.00000 -0.01399 -0.01412 2.07949 A32 1.70452 -0.00019 0.00000 -0.00230 -0.00192 1.70261 A33 1.72122 -0.00043 0.00000 -0.00138 -0.00148 1.71975 A34 1.62678 0.00148 0.00000 0.01954 0.01928 1.64606 A35 2.07156 0.00045 0.00000 -0.00304 -0.00332 2.06824 A36 2.11132 -0.00135 0.00000 -0.00472 -0.00492 2.10640 A37 2.03420 0.00055 0.00000 0.00172 0.00205 2.03625 A38 1.93409 -0.00020 0.00000 -0.00172 -0.00172 1.93236 A39 1.85876 0.00028 0.00000 0.00543 0.00548 1.86424 A40 1.96822 -0.00021 0.00000 -0.00897 -0.00903 1.95918 A41 1.86679 -0.00016 0.00000 -0.00004 -0.00006 1.86673 A42 1.93305 0.00056 0.00000 0.00624 0.00645 1.93949 A43 1.89825 -0.00028 0.00000 -0.00053 -0.00071 1.89753 A44 1.96208 -0.00019 0.00000 -0.00590 -0.00624 1.95584 A45 1.92941 -0.00028 0.00000 -0.00474 -0.00460 1.92481 A46 1.87318 0.00032 0.00000 0.00563 0.00570 1.87888 A47 1.92868 0.00064 0.00000 0.00741 0.00766 1.93635 A48 1.90294 -0.00035 0.00000 -0.00204 -0.00211 1.90083 A49 1.86387 -0.00016 0.00000 -0.00011 -0.00015 1.86372 D1 0.17202 -0.00351 0.00000 -0.18955 -0.19065 -0.01863 D2 -2.93076 -0.00294 0.00000 -0.19136 -0.19297 -3.12373 D3 -0.17560 0.00348 0.00000 0.19103 0.19196 0.01636 D4 2.91785 0.00384 0.00000 0.22835 0.22984 -3.13549 D5 0.07087 -0.00009 0.00000 0.00499 0.00488 0.07574 D6 2.76077 -0.00094 0.00000 0.02769 0.02813 2.78889 D7 -1.67463 -0.00086 0.00000 0.01425 0.01471 -1.65992 D8 -2.69625 0.00083 0.00000 -0.01998 -0.02064 -2.71689 D9 -0.00635 -0.00002 0.00000 0.00272 0.00261 -0.00374 D10 1.84144 0.00006 0.00000 -0.01072 -0.01081 1.83063 D11 1.80975 0.00083 0.00000 0.00076 0.00017 1.80992 D12 -1.78354 -0.00002 0.00000 0.02346 0.02342 -1.76012 D13 0.06425 0.00005 0.00000 0.01002 0.01000 0.07425 D14 -2.67955 -0.00164 0.00000 -0.14747 -0.14649 -2.82604 D15 0.51654 -0.00197 0.00000 -0.18987 -0.18939 0.32715 D16 0.10904 -0.00216 0.00000 -0.11733 -0.11627 -0.00723 D17 -2.97806 -0.00249 0.00000 -0.15973 -0.15917 -3.13723 D18 2.02615 -0.00266 0.00000 -0.12365 -0.12283 1.90332 D19 -1.06094 -0.00299 0.00000 -0.16605 -0.16574 -1.22668 D20 -3.13103 0.00010 0.00000 0.00830 0.00885 -3.12218 D21 -1.01863 0.00055 0.00000 0.00477 0.00486 -1.01377 D22 1.04303 0.00128 0.00000 0.00995 0.00988 1.05291 D23 0.93006 -0.00109 0.00000 -0.00937 -0.00949 0.92056 D24 3.04245 -0.00064 0.00000 -0.01290 -0.01348 3.02897 D25 -1.17907 0.00009 0.00000 -0.00772 -0.00846 -1.18754 D26 -1.01200 -0.00022 0.00000 0.00135 0.00316 -1.00884 D27 1.10039 0.00024 0.00000 -0.00218 -0.00083 1.09957 D28 -3.12113 0.00097 0.00000 0.00300 0.00419 -3.11694 D29 -0.09960 0.00229 0.00000 0.11423 0.11304 0.01345 D30 2.99895 0.00157 0.00000 0.11600 0.11538 3.11433 D31 2.61689 0.00193 0.00000 0.14629 0.14507 2.76196 D32 -0.56775 0.00122 0.00000 0.14806 0.14741 -0.42034 D33 -2.07000 0.00380 0.00000 0.13668 0.13587 -1.93413 D34 1.02854 0.00308 0.00000 0.13845 0.13821 1.16675 D35 -1.04113 0.00090 0.00000 -0.00759 -0.00715 -1.04828 D36 3.13567 0.00059 0.00000 -0.00350 -0.00284 3.13283 D37 1.08541 -0.00021 0.00000 -0.00898 -0.00866 1.07675 D38 3.02791 -0.00031 0.00000 -0.03018 -0.03058 2.99733 D39 0.92152 -0.00063 0.00000 -0.02609 -0.02627 0.89525 D40 -1.12874 -0.00143 0.00000 -0.03156 -0.03209 -1.16083 D41 0.92081 -0.00006 0.00000 -0.02059 -0.02202 0.89879 D42 -1.18558 -0.00038 0.00000 -0.01650 -0.01772 -1.20330 D43 3.04735 -0.00118 0.00000 -0.02197 -0.02354 3.02381 D44 -1.13049 -0.00094 0.00000 -0.00812 -0.00792 -1.13841 D45 1.78783 -0.00117 0.00000 -0.04296 -0.04270 1.74512 D46 -2.94077 0.00008 0.00000 0.01719 0.01727 -2.92350 D47 -0.02245 -0.00015 0.00000 -0.01765 -0.01751 -0.03996 D48 0.56523 0.00090 0.00000 0.04293 0.04284 0.60807 D49 -2.79964 0.00067 0.00000 0.00809 0.00805 -2.79158 D50 -1.05809 0.00041 0.00000 0.00402 0.00422 -1.05387 D51 -3.08232 0.00054 0.00000 0.00188 0.00206 -3.08026 D52 1.12013 0.00083 0.00000 0.00417 0.00461 1.12473 D53 -2.78714 -0.00067 0.00000 -0.04094 -0.04094 -2.82808 D54 1.47181 -0.00054 0.00000 -0.04308 -0.04310 1.42872 D55 -0.60892 -0.00025 0.00000 -0.04079 -0.04055 -0.64948 D56 0.71143 0.00011 0.00000 -0.01484 -0.01478 0.69665 D57 -1.31281 0.00024 0.00000 -0.01698 -0.01694 -1.32974 D58 2.88964 0.00053 0.00000 -0.01469 -0.01439 2.87525 D59 0.04372 -0.00002 0.00000 -0.00927 -0.00933 0.03439 D60 2.93016 -0.00041 0.00000 -0.03096 -0.03127 2.89890 D61 -2.87663 0.00046 0.00000 0.02766 0.02792 -2.84871 D62 0.00981 0.00007 0.00000 0.00597 0.00598 0.01579 D63 1.14113 0.00045 0.00000 -0.00161 -0.00181 1.13932 D64 2.96048 -0.00003 0.00000 -0.00544 -0.00559 2.95488 D65 -0.57678 -0.00088 0.00000 -0.02232 -0.02236 -0.59914 D66 -1.74372 0.00050 0.00000 0.01681 0.01663 -1.72708 D67 0.07564 0.00002 0.00000 0.01298 0.01284 0.08848 D68 2.82156 -0.00083 0.00000 -0.00389 -0.00392 2.81764 D69 -1.29430 0.00005 0.00000 0.00850 0.00812 -1.28618 D70 0.87006 0.00054 0.00000 0.01030 0.01014 0.88019 D71 2.89658 0.00038 0.00000 0.01086 0.01074 2.90732 D72 0.46702 0.00051 0.00000 0.01713 0.01693 0.48395 D73 2.63138 0.00100 0.00000 0.01893 0.01895 2.65032 D74 -1.62529 0.00085 0.00000 0.01949 0.01955 -1.60574 D75 -3.06216 -0.00033 0.00000 -0.00039 -0.00067 -3.06283 D76 -0.89781 0.00016 0.00000 0.00141 0.00134 -0.89646 D77 1.12872 0.00001 0.00000 0.00197 0.00195 1.13066 D78 0.09904 -0.00009 0.00000 0.01163 0.01167 0.11072 D79 -2.06572 -0.00007 0.00000 0.01656 0.01651 -2.04920 D80 2.17400 -0.00004 0.00000 0.01362 0.01352 2.18752 D81 2.27782 -0.00008 0.00000 0.00743 0.00756 2.28538 D82 0.11306 -0.00006 0.00000 0.01237 0.01240 0.12546 D83 -1.93041 -0.00004 0.00000 0.00943 0.00941 -1.92100 D84 -1.95863 -0.00013 0.00000 0.01066 0.01080 -1.94784 D85 2.15979 -0.00010 0.00000 0.01560 0.01564 2.17543 D86 0.11632 -0.00008 0.00000 0.01266 0.01265 0.12896 Item Value Threshold Converged? Maximum Force 0.010432 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.297754 0.001800 NO RMS Displacement 0.042281 0.001200 NO Predicted change in Energy=-6.176016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.993345 -0.003229 -0.425983 2 6 0 -0.286032 0.634737 0.976914 3 1 0 0.148086 1.245757 1.732794 4 6 0 -0.259537 -0.753192 0.891547 5 1 0 0.144819 -1.436348 1.601759 6 6 0 -1.368501 -1.169590 -0.005067 7 6 0 -1.400239 1.127921 0.139021 8 8 0 -1.705297 -2.249983 -0.381452 9 8 0 -1.790323 2.231764 -0.088044 10 6 0 1.305101 1.401240 -0.386462 11 6 0 0.920173 0.733458 -1.507360 12 6 0 0.994756 -0.653808 -1.518335 13 6 0 1.411365 -1.304342 -0.395613 14 1 0 1.065681 2.443365 -0.289086 15 1 0 0.352903 1.243146 -2.260349 16 1 0 0.496589 -1.208329 -2.288393 17 1 0 1.301401 -2.371853 -0.351217 18 6 0 2.453308 0.869002 0.444145 19 1 0 2.441213 1.301538 1.435204 20 1 0 3.368364 1.201860 -0.035347 21 6 0 2.461376 -0.689578 0.510976 22 1 0 2.326942 -1.033742 1.527727 23 1 0 3.430510 -1.050437 0.183721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.300008 0.000000 3 H 3.287249 1.064499 0.000000 4 C 2.303133 1.390804 2.206728 0.000000 5 H 3.276785 2.205778 2.685306 1.065180 0.000000 6 C 1.388524 2.321987 3.339775 1.485633 2.223328 7 C 1.396605 1.478767 2.225153 2.325099 3.332009 8 O 2.265582 3.490141 4.486119 2.439495 2.831618 9 O 2.269496 2.438755 2.836387 3.494691 4.478310 10 C 3.585225 2.231149 2.419525 2.953468 3.653927 11 C 3.193849 2.763385 3.370039 3.058856 3.869865 12 C 3.247343 3.086589 3.859408 2.718576 3.327123 13 C 3.644979 2.919762 3.553729 2.180013 2.368767 14 H 3.919465 2.588633 2.522745 3.656238 4.413101 15 H 3.228502 3.355335 3.998392 3.780859 4.705196 16 H 3.334758 3.830355 4.723762 3.300136 3.912675 17 H 4.058488 3.650131 4.331321 2.569252 2.454988 18 C 4.614177 2.800483 2.667697 3.192367 3.461767 19 H 4.983145 2.844735 2.313029 3.436790 3.577315 20 H 5.509334 3.834177 3.674022 4.224100 4.475657 21 C 4.603641 3.085314 3.254178 2.748135 2.667192 22 H 4.852198 3.148786 3.159997 2.678303 2.220188 23 H 5.557570 4.157120 4.294932 3.769060 3.599378 6 7 8 9 10 6 C 0.000000 7 C 2.302244 0.000000 8 O 1.192622 3.431354 0.000000 9 O 3.428415 1.192557 4.492146 0.000000 10 C 3.728643 2.769423 4.732225 3.218769 0.000000 11 C 3.334143 2.872366 4.130580 3.406782 1.360336 12 C 2.853243 3.414292 3.336251 4.257807 2.366574 13 C 2.810398 3.755909 3.256996 4.780110 2.707683 14 H 4.365702 2.827443 5.451089 2.870880 1.073699 15 H 3.724355 2.973846 4.468600 3.207754 2.107873 16 H 2.948498 3.866311 3.093505 4.680357 3.328796 17 H 2.948497 4.448327 3.009320 5.551694 3.773259 18 C 4.354753 3.874269 5.263428 4.488736 1.513791 19 H 4.763903 4.057954 5.753876 4.592549 2.149222 20 H 5.297413 4.772363 6.146304 5.260754 2.102401 21 C 3.894184 4.284125 4.537892 5.193266 2.552231 22 H 4.003026 4.526939 4.624194 5.497829 3.261505 23 H 4.804200 5.299375 5.304229 6.172827 3.294418 11 12 13 14 15 11 C 0.000000 12 C 1.389313 0.000000 13 C 2.372737 1.362814 0.000000 14 H 2.104553 3.332951 3.765123 0.000000 15 H 1.071713 2.135648 3.329756 2.415462 0.000000 16 H 2.135409 1.071753 2.104436 4.201899 2.455842 17 H 3.335410 2.099494 1.074078 4.821385 4.196743 18 C 2.485406 2.880564 2.552305 2.223006 3.444702 19 H 3.360797 3.826095 3.347101 2.483754 4.245181 20 H 2.894799 3.358090 3.200107 2.628320 3.747712 21 C 2.911017 2.504068 1.517353 3.521846 3.982627 22 H 3.783352 3.346276 2.147264 4.120906 4.840513 23 H 3.513378 2.997866 2.115902 4.245305 4.550348 16 17 18 19 20 16 H 0.000000 17 H 2.398784 0.000000 18 C 3.951052 3.530245 0.000000 19 H 4.893482 4.240787 1.081403 0.000000 20 H 4.374050 4.140475 1.085374 1.741283 0.000000 21 C 3.459184 2.217875 1.560033 2.195256 2.167633 22 H 4.235970 2.524422 2.193297 2.339904 2.919876 23 H 3.839813 2.562304 2.169560 2.841954 2.263779 21 22 23 21 C 0.000000 22 H 1.081806 0.000000 23 H 1.084682 1.739106 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.092969 0.023866 0.243262 2 6 0 0.325189 0.690314 -1.068546 3 1 0 -0.148943 1.329770 -1.775265 4 6 0 0.337898 -0.700408 -1.060415 5 1 0 -0.071057 -1.354333 -1.795090 6 6 0 1.485719 -1.134495 -0.223050 7 6 0 1.452482 1.167455 -0.238907 8 8 0 1.862709 -2.224179 0.081604 9 8 0 1.820570 2.267554 0.037652 10 6 0 -1.240767 1.335457 0.383899 11 6 0 -0.802533 0.617802 1.453215 12 6 0 -0.840284 -0.769495 1.388619 13 6 0 -1.275627 -1.368410 0.244487 14 1 0 -1.032045 2.387666 0.337845 15 1 0 -0.224872 1.100790 2.215843 16 1 0 -0.303184 -1.351550 2.110692 17 1 0 -1.139168 -2.428339 0.136909 18 6 0 -2.400769 0.817984 -0.439616 19 1 0 -2.431967 1.304788 -1.404748 20 1 0 -3.308326 1.098085 0.085666 21 6 0 -2.370074 -0.734136 -0.593513 22 1 0 -2.259478 -1.017695 -1.631620 23 1 0 -3.318355 -1.139523 -0.257419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442642 0.8924969 0.6675272 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 824.7149277472 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= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003203 -0.002885 0.004634 Ang= -0.73 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) = -605.608073356 A.U. after 14 cycles NFock= 14 Conv=0.97D-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 8 0.002082677 0.001994279 -0.005536957 2 6 0.005981401 -0.015348253 -0.003927318 3 1 -0.003022195 -0.000907402 0.002333367 4 6 0.000889293 0.015753007 0.001427861 5 1 -0.002219859 0.000929558 0.001871575 6 6 0.001921441 -0.000567827 0.000605946 7 6 -0.002274542 -0.002019053 0.003386919 8 8 -0.001344042 0.001172458 0.002467161 9 8 0.000010879 -0.001252647 0.001073645 10 6 -0.000465122 0.005816635 0.009594946 11 6 -0.004052518 -0.001710703 -0.010649476 12 6 -0.003658447 0.001951038 -0.011356871 13 6 0.001597130 -0.006004593 0.008925865 14 1 0.001658225 0.000493838 -0.000285524 15 1 0.000078382 -0.000578686 -0.001371670 16 1 0.000337601 0.000648379 -0.001555445 17 1 0.000529968 -0.000234264 0.000984104 18 6 0.001110395 -0.000338347 0.000779557 19 1 0.000225344 -0.000350752 0.000363130 20 1 -0.000292044 0.000300080 0.000198197 21 6 0.000330153 0.000413250 0.000983834 22 1 0.000891384 -0.000224906 0.000204566 23 1 -0.000315504 0.000064911 -0.000517410 ------------------------------------------------------------------- Cartesian Forces: Max 0.015753007 RMS 0.004129033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013710185 RMS 0.002131784 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 --- -0.07773 0.00102 0.00509 0.00574 0.01069 Eigenvalues --- 0.01304 0.01544 0.01722 0.01937 0.02288 Eigenvalues --- 0.02660 0.03188 0.03300 0.03460 0.03976 Eigenvalues --- 0.04632 0.04883 0.05083 0.05552 0.06302 Eigenvalues --- 0.07068 0.07249 0.07478 0.07866 0.08187 Eigenvalues --- 0.08266 0.09112 0.09781 0.10588 0.10706 Eigenvalues --- 0.10980 0.12721 0.13106 0.14227 0.15406 Eigenvalues --- 0.15560 0.19309 0.20003 0.22564 0.24986 Eigenvalues --- 0.25757 0.26484 0.27214 0.28577 0.29430 Eigenvalues --- 0.30285 0.30987 0.35510 0.35511 0.35778 Eigenvalues --- 0.35787 0.35804 0.35805 0.36023 0.36025 Eigenvalues --- 0.36906 0.37108 0.37115 0.40957 0.58231 Eigenvalues --- 0.64484 1.10355 1.146711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65458 0.55988 -0.15092 0.12462 -0.11241 D8 R12 D6 D15 D68 1 -0.10916 -0.10841 0.10758 -0.10745 0.10225 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07783 0.03186 -0.00050 -0.07773 2 R2 0.07652 0.04102 0.00234 0.00102 3 R3 0.00065 -0.00473 -0.00220 0.00509 4 R4 -0.00651 -0.15092 -0.00483 0.00574 5 R5 -0.00191 -0.00607 0.00082 0.01069 6 R6 -0.48280 0.65458 0.00029 0.01304 7 R7 0.00062 -0.00311 0.00030 0.01544 8 R8 -0.00087 -0.00246 0.00007 0.01722 9 R9 -0.41409 0.55988 0.00000 0.01937 10 R10 -0.00012 0.01074 -0.00024 0.02288 11 R11 -0.00012 0.01130 0.00032 0.02660 12 R12 0.00357 -0.10841 -0.00024 0.03188 13 R13 0.00023 -0.00104 0.00151 0.03300 14 R14 -0.00076 -0.00656 0.00033 0.03460 15 R15 -0.10223 0.12462 0.00066 0.03976 16 R16 -0.00003 0.00171 0.00074 0.04632 17 R17 0.00518 -0.09994 -0.00018 0.04883 18 R18 -0.00003 0.00133 -0.00076 0.05083 19 R19 0.00021 -0.00236 -0.00302 0.05552 20 R20 0.00782 -0.00590 0.00294 0.06302 21 R21 0.00010 -0.00019 0.00021 0.07068 22 R22 -0.00014 0.00063 -0.00043 0.07249 23 R23 -0.10510 0.03150 -0.00047 0.07478 24 R24 0.00008 -0.00010 0.00043 0.07866 25 R25 -0.00012 0.00066 -0.00041 0.08187 26 A1 0.06361 -0.03282 -0.00050 0.08266 27 A2 0.07323 0.00046 0.00056 0.09112 28 A3 -0.15229 0.00505 0.00102 0.09781 29 A4 0.02372 -0.04379 -0.00271 0.10588 30 A5 0.04483 0.02963 -0.00157 0.10706 31 A6 0.01037 -0.01412 0.00026 0.10980 32 A7 0.04176 -0.04211 0.00059 0.12721 33 A8 0.08041 -0.00126 0.00063 0.13106 34 A9 0.04115 0.03233 -0.00024 0.14227 35 A10 0.06636 -0.01775 0.00045 0.15406 36 A11 -0.16332 0.00971 0.00206 0.15560 37 A12 -0.01185 -0.03958 0.00009 0.19309 38 A13 0.02467 -0.03840 -0.00008 0.20003 39 A14 -0.07695 -0.01509 -0.00428 0.22564 40 A15 0.06655 0.02152 0.00033 0.24986 41 A16 0.00578 -0.00647 -0.00048 0.25757 42 A17 -0.07769 -0.01401 0.00467 0.26484 43 A18 0.06845 0.01553 -0.00565 0.27214 44 A19 0.00797 -0.00141 0.00034 0.28577 45 A20 0.00889 -0.03813 0.00039 0.29430 46 A21 0.01638 -0.00014 -0.00160 0.30285 47 A22 0.00341 -0.04951 0.02294 0.30987 48 A23 0.02348 0.01479 0.00003 0.35510 49 A24 -0.06612 0.02564 0.00073 0.35511 50 A25 0.03163 -0.00688 0.00024 0.35778 51 A26 0.02724 0.01408 0.00021 0.35787 52 A27 -0.00535 0.00117 -0.00003 0.35804 53 A28 -0.02294 -0.01835 -0.00037 0.35805 54 A29 0.02882 0.01409 -0.00001 0.36023 55 A30 -0.02277 -0.01913 -0.00007 0.36025 56 A31 -0.00703 0.00055 -0.00466 0.36906 57 A32 -0.02194 -0.01199 -0.00013 0.37108 58 A33 0.07121 -0.04595 0.00173 0.37115 59 A34 -0.01667 -0.03241 -0.00084 0.40957 60 A35 0.02828 0.01676 -0.00137 0.58231 61 A36 -0.07530 0.01677 -0.00382 0.64484 62 A37 0.03401 0.00244 -0.00007 1.10355 63 A38 -0.00037 0.00464 -0.00296 1.14671 64 A39 0.00053 -0.01721 0.000001000.00000 65 A40 0.02038 0.01361 0.000001000.00000 66 A41 -0.00003 -0.00663 0.000001000.00000 67 A42 -0.01692 0.01193 0.000001000.00000 68 A43 -0.00391 -0.00894 0.000001000.00000 69 A44 0.02908 0.00970 0.000001000.00000 70 A45 -0.00309 0.00224 0.000001000.00000 71 A46 -0.00225 -0.01250 0.000001000.00000 72 A47 -0.01931 0.01673 0.000001000.00000 73 A48 -0.00670 -0.01114 0.000001000.00000 74 A49 0.00139 -0.00705 0.000001000.00000 75 D1 -0.25461 0.00253 0.000001000.00000 76 D2 -0.13579 0.00372 0.000001000.00000 77 D3 0.25352 -0.00462 0.000001000.00000 78 D4 0.14037 0.00484 0.000001000.00000 79 D5 0.00658 0.00225 0.000001000.00000 80 D6 -0.14097 0.10758 0.000001000.00000 81 D7 -0.06854 0.07032 0.000001000.00000 82 D8 0.14606 -0.10916 0.000001000.00000 83 D9 -0.00149 -0.00382 0.000001000.00000 84 D10 0.07094 -0.04108 0.000001000.00000 85 D11 0.07869 -0.06763 0.000001000.00000 86 D12 -0.06886 0.03770 0.000001000.00000 87 D13 0.00357 0.00044 0.000001000.00000 88 D14 -0.06978 -0.09663 0.000001000.00000 89 D15 0.05762 -0.10745 0.000001000.00000 90 D16 -0.14835 0.00488 0.000001000.00000 91 D17 -0.02095 -0.00594 0.000001000.00000 92 D18 -0.11268 -0.02022 0.000001000.00000 93 D19 0.01472 -0.03104 0.000001000.00000 94 D20 0.05293 -0.02177 0.000001000.00000 95 D21 0.08285 -0.01490 0.000001000.00000 96 D22 0.11839 -0.03097 0.000001000.00000 97 D23 -0.03467 -0.00466 0.000001000.00000 98 D24 -0.00475 0.00220 0.000001000.00000 99 D25 0.03079 -0.01386 0.000001000.00000 100 D26 -0.09920 -0.01849 0.000001000.00000 101 D27 -0.06927 -0.01162 0.000001000.00000 102 D28 -0.03374 -0.02769 0.000001000.00000 103 D29 0.15144 0.00134 0.000001000.00000 104 D30 0.02039 0.00080 0.000001000.00000 105 D31 0.08264 0.09421 0.000001000.00000 106 D32 -0.04841 0.09367 0.000001000.00000 107 D33 0.05783 0.02681 0.000001000.00000 108 D34 -0.07322 0.02627 0.000001000.00000 109 D35 0.04857 -0.00869 0.000001000.00000 110 D36 0.00747 -0.01197 0.000001000.00000 111 D37 -0.03559 -0.00014 0.000001000.00000 112 D38 -0.04432 0.00992 0.000001000.00000 113 D39 -0.08542 0.00664 0.000001000.00000 114 D40 -0.12848 0.01847 0.000001000.00000 115 D41 0.12196 0.00608 0.000001000.00000 116 D42 0.08085 0.00279 0.000001000.00000 117 D43 0.03779 0.01463 0.000001000.00000 118 D44 0.03007 -0.02134 0.000001000.00000 119 D45 0.02215 -0.03743 0.000001000.00000 120 D46 -0.00060 -0.00207 0.000001000.00000 121 D47 -0.00852 -0.01816 0.000001000.00000 122 D48 0.02373 -0.09632 0.000001000.00000 123 D49 0.01581 -0.11241 0.000001000.00000 124 D50 -0.00996 -0.00782 0.000001000.00000 125 D51 -0.01003 0.00743 0.000001000.00000 126 D52 -0.01726 0.02152 0.000001000.00000 127 D53 -0.00888 0.06108 0.000001000.00000 128 D54 -0.00895 0.07634 0.000001000.00000 129 D55 -0.01618 0.09043 0.000001000.00000 130 D56 0.01630 -0.03611 0.000001000.00000 131 D57 0.01623 -0.02085 0.000001000.00000 132 D58 0.00900 -0.00676 0.000001000.00000 133 D59 0.00106 0.01056 0.000001000.00000 134 D60 -0.00397 -0.00757 0.000001000.00000 135 D61 0.00633 0.02372 0.000001000.00000 136 D62 0.00129 0.00559 0.000001000.00000 137 D63 -0.07655 0.03908 0.000001000.00000 138 D64 0.00146 -0.01722 0.000001000.00000 139 D65 -0.02538 0.08107 0.000001000.00000 140 D66 -0.06898 0.06026 0.000001000.00000 141 D67 0.00903 0.00396 0.000001000.00000 142 D68 -0.01781 0.10225 0.000001000.00000 143 D69 0.07292 -0.04616 0.000001000.00000 144 D70 0.06653 -0.01580 0.000001000.00000 145 D71 0.06525 -0.03011 0.000001000.00000 146 D72 0.02187 -0.07712 0.000001000.00000 147 D73 0.01548 -0.04675 0.000001000.00000 148 D74 0.01420 -0.06106 0.000001000.00000 149 D75 -0.00518 0.02262 0.000001000.00000 150 D76 -0.01157 0.05298 0.000001000.00000 151 D77 -0.01285 0.03867 0.000001000.00000 152 D78 -0.00227 -0.00567 0.000001000.00000 153 D79 -0.00515 -0.02812 0.000001000.00000 154 D80 0.00848 -0.02251 0.000001000.00000 155 D81 -0.00036 0.01977 0.000001000.00000 156 D82 -0.00324 -0.00267 0.000001000.00000 157 D83 0.01039 0.00294 0.000001000.00000 158 D84 -0.01265 0.01317 0.000001000.00000 159 D85 -0.01552 -0.00927 0.000001000.00000 160 D86 -0.00190 -0.00366 0.000001000.00000 RFO step: Lambda0=3.226939611D-06 Lambda=-5.87092397D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942936 RMS(Int)= 0.00317010 Iteration 2 RMS(Cart)= 0.00368634 RMS(Int)= 0.00097904 Iteration 3 RMS(Cart)= 0.00002246 RMS(Int)= 0.00097885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00018 0.00000 -0.00033 -0.00017 2.62376 R2 2.63920 -0.00201 0.00000 -0.00789 -0.00825 2.63095 R3 2.01161 -0.00010 0.00000 -0.00079 -0.00079 2.01082 R4 2.62824 -0.01371 0.00000 -0.05493 -0.05532 2.57292 R5 2.79447 -0.00061 0.00000 -0.00671 -0.00718 2.78729 R6 4.21626 0.00103 0.00000 -0.04028 -0.04041 4.17585 R7 2.01290 -0.00019 0.00000 -0.00114 -0.00114 2.01176 R8 2.80744 -0.00081 0.00000 -0.00932 -0.00878 2.79866 R9 4.11963 0.00138 0.00000 0.01383 0.01366 4.13329 R10 2.25373 -0.00146 0.00000 0.00178 0.00178 2.25551 R11 2.25361 -0.00137 0.00000 0.00233 0.00233 2.25594 R12 2.57066 0.01262 0.00000 0.06477 0.06482 2.63548 R13 2.02900 0.00008 0.00000 0.00079 0.00079 2.02978 R14 2.86065 0.00165 0.00000 0.00774 0.00780 2.86844 R15 2.62542 0.00095 0.00000 0.00265 0.00265 2.62808 R16 2.02524 0.00065 0.00000 0.00212 0.00212 2.02736 R17 2.57535 0.01334 0.00000 0.06726 0.06720 2.64255 R18 2.02532 0.00063 0.00000 0.00230 0.00230 2.02762 R19 2.02971 0.00022 0.00000 0.00086 0.00086 2.03057 R20 2.86738 0.00100 0.00000 0.00430 0.00463 2.87201 R21 2.04356 0.00019 0.00000 0.00087 0.00087 2.04442 R22 2.05106 -0.00024 0.00000 -0.00109 -0.00109 2.04997 R23 2.94804 -0.00022 0.00000 -0.00118 -0.00068 2.94736 R24 2.04432 0.00015 0.00000 0.00109 0.00109 2.04541 R25 2.04975 -0.00015 0.00000 -0.00059 -0.00059 2.04917 A1 1.94614 -0.00393 0.00000 -0.01400 -0.02065 1.92550 A2 2.22513 -0.00150 0.00000 -0.00869 -0.00856 2.21657 A3 2.11552 -0.00022 0.00000 -0.00472 -0.00336 2.11216 A4 1.51665 0.00101 0.00000 0.02532 0.02525 1.54190 A5 1.88851 0.00108 0.00000 0.00477 0.00269 1.89120 A6 1.86685 0.00248 0.00000 0.01894 0.01898 1.88583 A7 1.64739 -0.00195 0.00000 -0.02464 -0.02360 1.62379 A8 2.22224 -0.00173 0.00000 -0.00663 -0.00606 2.21617 A9 1.87814 0.00136 0.00000 0.00743 0.00547 1.88361 A10 1.87878 0.00183 0.00000 -0.00378 -0.00400 1.87479 A11 2.10134 -0.00007 0.00000 0.00397 0.00504 2.10638 A12 1.51133 0.00117 0.00000 0.01831 0.01815 1.52948 A13 1.71624 -0.00237 0.00000 -0.02962 -0.02820 1.68804 A14 1.85816 0.00044 0.00000 -0.00215 -0.00635 1.85180 A15 2.13910 -0.00034 0.00000 0.00537 0.00712 2.14622 A16 2.28521 -0.00007 0.00000 -0.00179 -0.00005 2.28517 A17 1.85364 0.00100 0.00000 0.00037 -0.00541 1.84823 A18 2.13381 -0.00030 0.00000 0.00797 0.01028 2.14409 A19 2.29568 -0.00071 0.00000 -0.00881 -0.00635 2.28932 A20 1.70426 0.00048 0.00000 0.01823 0.01845 1.72271 A21 1.69008 0.00187 0.00000 0.00184 0.00182 1.69190 A22 1.65574 -0.00189 0.00000 0.00697 0.00676 1.66250 A23 2.08070 -0.00068 0.00000 0.00164 0.00135 2.08204 A24 2.08765 0.00111 0.00000 -0.00206 -0.00254 2.08512 A25 2.04950 -0.00060 0.00000 -0.01007 -0.00974 2.03976 A26 2.07315 -0.00198 0.00000 -0.01566 -0.01538 2.05777 A27 2.08892 0.00220 0.00000 0.01633 0.01609 2.10501 A28 2.09179 -0.00031 0.00000 -0.00419 -0.00434 2.08745 A29 2.07893 -0.00217 0.00000 -0.01289 -0.01270 2.06623 A30 2.09135 -0.00035 0.00000 -0.00532 -0.00545 2.08589 A31 2.07949 0.00242 0.00000 0.01542 0.01531 2.09480 A32 1.70261 0.00060 0.00000 0.00427 0.00460 1.70721 A33 1.71975 0.00141 0.00000 -0.00096 -0.00099 1.71876 A34 1.64606 -0.00185 0.00000 -0.00632 -0.00672 1.63934 A35 2.06824 -0.00040 0.00000 0.00538 0.00530 2.07354 A36 2.10640 0.00099 0.00000 0.00722 0.00703 2.11344 A37 2.03625 -0.00064 0.00000 -0.01151 -0.01124 2.02501 A38 1.93236 0.00044 0.00000 0.00767 0.00790 1.94027 A39 1.86424 -0.00052 0.00000 -0.00380 -0.00368 1.86055 A40 1.95918 0.00044 0.00000 -0.00270 -0.00328 1.95590 A41 1.86673 0.00000 0.00000 0.00027 0.00019 1.86692 A42 1.93949 -0.00126 0.00000 -0.00339 -0.00316 1.93633 A43 1.89753 0.00093 0.00000 0.00199 0.00209 1.89962 A44 1.95584 0.00085 0.00000 0.00013 -0.00020 1.95565 A45 1.92481 0.00016 0.00000 0.00472 0.00478 1.92958 A46 1.87888 -0.00062 0.00000 -0.00412 -0.00398 1.87490 A47 1.93635 -0.00115 0.00000 -0.00023 -0.00006 1.93628 A48 1.90083 0.00071 0.00000 0.00068 0.00070 1.90153 A49 1.86372 0.00004 0.00000 -0.00145 -0.00150 1.86222 D1 -0.01863 -0.00233 0.00000 -0.17652 -0.17560 -0.19423 D2 -3.12373 -0.00285 0.00000 -0.21322 -0.21230 2.94715 D3 0.01636 0.00270 0.00000 0.19762 0.19638 0.21274 D4 -3.13549 0.00208 0.00000 0.15482 0.15302 -2.98247 D5 0.07574 -0.00039 0.00000 -0.00527 -0.00526 0.07049 D6 2.78889 -0.00134 0.00000 0.00828 0.00775 2.79665 D7 -1.65992 -0.00269 0.00000 -0.02362 -0.02342 -1.68334 D8 -2.71689 0.00155 0.00000 0.02207 0.02245 -2.69444 D9 -0.00374 0.00060 0.00000 0.03562 0.03546 0.03172 D10 1.83063 -0.00075 0.00000 0.00372 0.00429 1.83491 D11 1.80992 0.00236 0.00000 0.04038 0.04041 1.85032 D12 -1.76012 0.00141 0.00000 0.05393 0.05341 -1.70671 D13 0.07425 0.00006 0.00000 0.02203 0.02224 0.09649 D14 -2.82604 0.00011 0.00000 -0.11328 -0.11339 -2.93943 D15 0.32715 0.00080 0.00000 -0.06508 -0.06513 0.26202 D16 -0.00723 -0.00201 0.00000 -0.13969 -0.14047 -0.14770 D17 -3.13723 -0.00132 0.00000 -0.09148 -0.09221 3.05374 D18 1.90332 0.00013 0.00000 -0.12773 -0.12849 1.77483 D19 -1.22668 0.00082 0.00000 -0.07952 -0.08023 -1.30691 D20 -3.12218 0.00047 0.00000 -0.00855 -0.00824 -3.13041 D21 -1.01377 0.00030 0.00000 -0.00244 -0.00222 -1.01599 D22 1.05291 -0.00036 0.00000 -0.01114 -0.01061 1.04230 D23 0.92056 0.00129 0.00000 -0.01137 -0.01220 0.90837 D24 3.02897 0.00112 0.00000 -0.00526 -0.00618 3.02280 D25 -1.18754 0.00046 0.00000 -0.01396 -0.01457 -1.20210 D26 -1.00884 0.00034 0.00000 -0.01143 -0.01010 -1.01894 D27 1.09957 0.00017 0.00000 -0.00531 -0.00408 1.09549 D28 -3.11694 -0.00049 0.00000 -0.01402 -0.01247 -3.12941 D29 0.01345 0.00103 0.00000 0.08197 0.08254 0.09599 D30 3.11433 0.00161 0.00000 0.12312 0.12349 -3.04536 D31 2.76196 -0.00036 0.00000 0.09121 0.09131 2.85328 D32 -0.42034 0.00021 0.00000 0.13236 0.13226 -0.28808 D33 -1.93413 -0.00040 0.00000 0.09580 0.09655 -1.83758 D34 1.16675 0.00018 0.00000 0.13695 0.13750 1.30425 D35 -1.04828 -0.00121 0.00000 -0.02539 -0.02489 -1.07316 D36 3.13283 -0.00128 0.00000 -0.03183 -0.03133 3.10150 D37 1.07675 -0.00047 0.00000 -0.01855 -0.01829 1.05846 D38 2.99733 -0.00011 0.00000 -0.02423 -0.02427 2.97306 D39 0.89525 -0.00019 0.00000 -0.03067 -0.03071 0.86454 D40 -1.16083 0.00063 0.00000 -0.01739 -0.01767 -1.17850 D41 0.89879 -0.00016 0.00000 -0.03023 -0.03106 0.86773 D42 -1.20330 -0.00024 0.00000 -0.03666 -0.03750 -1.24080 D43 3.02381 0.00058 0.00000 -0.02339 -0.02446 2.99935 D44 -1.13841 0.00212 0.00000 0.01031 0.01044 -1.12797 D45 1.74512 0.00167 0.00000 -0.00552 -0.00549 1.73963 D46 -2.92350 -0.00019 0.00000 -0.00324 -0.00326 -2.92676 D47 -0.03996 -0.00064 0.00000 -0.01907 -0.01919 -0.05915 D48 0.60807 0.00044 0.00000 0.02896 0.02889 0.63696 D49 -2.79158 -0.00001 0.00000 0.01313 0.01296 -2.77862 D50 -1.05387 -0.00066 0.00000 -0.02867 -0.02856 -1.08242 D51 -3.08026 -0.00060 0.00000 -0.03083 -0.03080 -3.11106 D52 1.12473 -0.00166 0.00000 -0.02930 -0.02915 1.09559 D53 -2.82808 -0.00031 0.00000 -0.05371 -0.05364 -2.88172 D54 1.42872 -0.00025 0.00000 -0.05588 -0.05588 1.37284 D55 -0.64948 -0.00131 0.00000 -0.05434 -0.05423 -0.70371 D56 0.69665 0.00033 0.00000 -0.02461 -0.02464 0.67200 D57 -1.32974 0.00039 0.00000 -0.02677 -0.02689 -1.35663 D58 2.87525 -0.00067 0.00000 -0.02524 -0.02523 2.85001 D59 0.03439 -0.00006 0.00000 0.00079 0.00068 0.03507 D60 2.89890 -0.00007 0.00000 -0.00807 -0.00805 2.89085 D61 -2.84871 0.00001 0.00000 0.01355 0.01333 -2.83538 D62 0.01579 0.00001 0.00000 0.00469 0.00460 0.02040 D63 1.13932 -0.00215 0.00000 -0.01402 -0.01425 1.12507 D64 2.95488 -0.00025 0.00000 -0.01114 -0.01120 2.94368 D65 -0.59914 -0.00057 0.00000 -0.01088 -0.01083 -0.60997 D66 -1.72708 -0.00171 0.00000 -0.00193 -0.00212 -1.72920 D67 0.08848 0.00019 0.00000 0.00094 0.00093 0.08941 D68 2.81764 -0.00013 0.00000 0.00120 0.00130 2.81894 D69 -1.28618 0.00164 0.00000 -0.00994 -0.01007 -1.29625 D70 0.88019 0.00088 0.00000 -0.00664 -0.00674 0.87345 D71 2.90732 0.00066 0.00000 -0.00818 -0.00824 2.89908 D72 0.48395 0.00140 0.00000 -0.00740 -0.00746 0.47649 D73 2.65032 0.00064 0.00000 -0.00411 -0.00413 2.64619 D74 -1.60574 0.00042 0.00000 -0.00565 -0.00563 -1.61137 D75 -3.06283 0.00114 0.00000 -0.00341 -0.00349 -3.06632 D76 -0.89646 0.00038 0.00000 -0.00012 -0.00016 -0.89663 D77 1.13066 0.00016 0.00000 -0.00166 -0.00166 1.12901 D78 0.11072 -0.00012 0.00000 0.03775 0.03765 0.14837 D79 -2.04920 -0.00010 0.00000 0.03167 0.03161 -2.01760 D80 2.18752 0.00010 0.00000 0.03316 0.03304 2.22056 D81 2.28538 -0.00017 0.00000 0.04323 0.04317 2.32855 D82 0.12546 -0.00015 0.00000 0.03715 0.03713 0.16259 D83 -1.92100 0.00005 0.00000 0.03864 0.03856 -1.88244 D84 -1.94784 -0.00033 0.00000 0.04280 0.04283 -1.90500 D85 2.17543 -0.00031 0.00000 0.03672 0.03679 2.21222 D86 0.12896 -0.00012 0.00000 0.03821 0.03823 0.16719 Item Value Threshold Converged? Maximum Force 0.013710 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.253966 0.001800 NO RMS Displacement 0.039619 0.001200 NO Predicted change in Energy=-3.887344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.858952 0.026978 -0.557318 2 6 0 -0.274200 0.610757 0.987508 3 1 0 0.148616 1.204824 1.762476 4 6 0 -0.265011 -0.747854 0.898893 5 1 0 0.113932 -1.433995 1.619264 6 6 0 -1.340385 -1.150866 -0.036236 7 6 0 -1.376770 1.123305 0.152542 8 8 0 -1.746774 -2.230676 -0.341928 9 8 0 -1.797314 2.229971 -0.000994 10 6 0 1.278774 1.396239 -0.374234 11 6 0 0.897828 0.727167 -1.537091 12 6 0 0.988718 -0.660527 -1.548938 13 6 0 1.414309 -1.308845 -0.385317 14 1 0 1.035176 2.436398 -0.262633 15 1 0 0.320267 1.226882 -2.290537 16 1 0 0.495334 -1.215950 -2.323112 17 1 0 1.313074 -2.376664 -0.321032 18 6 0 2.451290 0.875365 0.436917 19 1 0 2.471885 1.319279 1.423294 20 1 0 3.350914 1.199853 -0.075108 21 6 0 2.456355 -0.681750 0.526106 22 1 0 2.315586 -1.011188 1.547481 23 1 0 3.426666 -1.049347 0.211098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.288826 0.000000 3 H 3.286198 1.064079 0.000000 4 C 2.293810 1.361529 2.174813 0.000000 5 H 3.280888 2.175034 2.642930 1.064576 0.000000 6 C 1.388436 2.299591 3.316890 1.480984 2.221685 7 C 1.392241 1.474970 2.219310 2.300932 3.303521 8 O 2.270678 3.465490 4.452379 2.435985 2.818369 9 O 2.272989 2.432872 2.819113 3.467736 4.438778 10 C 3.428371 2.209763 2.424753 2.932791 3.652550 11 C 3.008331 2.785822 3.417106 3.076021 3.904830 12 C 3.092765 3.105589 3.892399 2.751607 3.376539 13 C 3.539526 2.901824 3.540271 2.187240 2.392695 14 H 3.777316 2.571047 2.530578 3.630302 4.401155 15 H 3.031965 3.388006 4.056706 3.796656 4.733855 16 H 3.194614 3.858659 4.761553 3.343435 3.966780 17 H 3.986862 3.627175 4.303954 2.575188 2.468059 18 C 4.504048 2.793110 2.677304 3.197899 3.492039 19 H 4.934472 2.869302 2.350685 3.469674 3.630271 20 H 5.361983 3.823302 3.692079 4.221037 4.504010 21 C 4.505327 3.056042 3.226984 2.747576 2.692176 22 H 4.789023 3.106649 3.106878 2.673854 2.243034 23 H 5.448550 4.129790 4.270090 3.767286 3.620096 6 7 8 9 10 6 C 0.000000 7 C 2.282283 0.000000 8 O 1.193562 3.410366 0.000000 9 O 3.411757 1.193792 4.473943 0.000000 10 C 3.669057 2.721012 4.723294 3.208853 0.000000 11 C 3.284687 2.861046 4.143811 3.446999 1.394638 12 C 2.820181 3.416522 3.377153 4.302683 2.386284 13 C 2.781214 3.740958 3.293038 4.794313 2.708500 14 H 4.308480 2.777421 5.433886 2.852028 1.074116 15 H 3.673325 2.976457 4.474868 3.276025 2.149334 16 H 2.933240 3.886612 3.159400 4.745823 3.351930 17 H 2.936756 4.439518 3.063400 5.567587 3.773434 18 C 4.325076 3.846607 5.279947 4.480776 1.517916 19 H 4.771294 4.057753 5.789238 4.591733 2.158829 20 H 5.247444 4.733781 6.150296 5.250798 2.102809 21 C 3.866721 4.253307 4.562779 5.181664 2.552517 22 H 3.986703 4.487250 4.643252 5.460663 3.250181 23 H 4.774543 5.272272 5.335341 6.171619 3.307105 11 12 13 14 15 11 C 0.000000 12 C 1.390718 0.000000 13 C 2.395554 1.398377 0.000000 14 H 2.136487 3.353756 3.766382 0.000000 15 H 1.072834 2.135207 3.355101 2.467067 0.000000 16 H 2.134370 1.072971 2.146670 4.228078 2.449314 17 H 3.359314 2.134968 1.074532 4.821431 4.224945 18 C 2.516329 2.905461 2.553854 2.220714 3.479056 19 H 3.404721 3.866986 3.361038 2.480814 4.293080 20 H 2.894556 3.348605 3.184373 2.631891 3.754155 21 C 2.944628 2.541696 1.519802 3.516348 4.017365 22 H 3.813987 3.386939 2.153278 4.099001 4.870384 23 H 3.550661 3.031914 2.114860 4.253712 4.592289 16 17 18 19 20 16 H 0.000000 17 H 2.454440 0.000000 18 C 3.977075 3.527849 0.000000 19 H 4.936567 4.248001 1.081861 0.000000 20 H 4.363939 4.123680 1.084797 1.741310 0.000000 21 C 3.499859 2.213022 1.559676 2.193012 2.168438 22 H 4.282141 2.522082 2.193365 2.339002 2.931450 23 H 3.878491 2.551903 2.169532 2.826909 2.268601 21 22 23 21 C 0.000000 22 H 1.082383 0.000000 23 H 1.084372 1.738353 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.970039 0.030003 0.370702 2 6 0 0.317840 0.676303 -1.075418 3 1 0 -0.146093 1.310416 -1.793005 4 6 0 0.343158 -0.684984 -1.079684 5 1 0 -0.045471 -1.330311 -1.831908 6 6 0 1.460398 -1.122759 -0.211672 7 6 0 1.437552 1.159157 -0.245579 8 8 0 1.902278 -2.210065 0.005349 9 8 0 1.837711 2.263263 -0.031187 10 6 0 -1.202967 1.328240 0.389225 11 6 0 -0.765218 0.592049 1.489867 12 6 0 -0.823611 -0.795137 1.409867 13 6 0 -1.275622 -1.373984 0.219874 14 1 0 -0.987572 2.379421 0.340764 15 1 0 -0.172667 1.054255 2.255518 16 1 0 -0.290094 -1.388858 2.126889 17 1 0 -1.152171 -2.432100 0.079269 18 6 0 -2.391514 0.833693 -0.415044 19 1 0 -2.457716 1.342558 -1.367460 20 1 0 -3.279427 1.099859 0.148473 21 6 0 -2.363879 -0.713464 -0.610312 22 1 0 -2.252294 -0.969465 -1.656048 23 1 0 -3.313531 -1.126066 -0.288158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392329 0.9006306 0.6780414 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 826.3159923141 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004014 -0.001368 0.000261 Ang= -0.49 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) = -605.608466234 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 8 -0.005721377 -0.000043093 0.000633905 2 6 0.006447537 0.017615982 -0.001040391 3 1 -0.003577418 -0.000197999 0.003064254 4 6 0.006836271 -0.017254516 -0.004835466 5 1 -0.002350173 -0.000379401 0.001518439 6 6 -0.001001686 -0.007999372 0.003303749 7 6 0.004651402 0.008456810 -0.004502572 8 8 0.001073021 0.003039031 -0.001392190 9 8 -0.001382270 -0.003231990 0.000792413 10 6 -0.008653567 -0.006036987 -0.008890462 11 6 0.004357048 0.002808327 0.014422691 12 6 0.005057905 -0.002879950 0.014343910 13 6 -0.010064952 0.006567118 -0.009890174 14 1 0.001029933 0.000148200 -0.001840260 15 1 0.001676515 0.000743667 0.000660023 16 1 0.001961151 -0.000880270 0.000532829 17 1 0.000078329 0.000174142 -0.001152387 18 6 -0.000399685 -0.001324818 -0.002360875 19 1 -0.001037088 0.000180475 -0.000355802 20 1 0.000320949 -0.000014086 0.000207469 21 6 0.000340322 0.000807457 -0.002150646 22 1 0.000000169 -0.000665469 -0.000659231 23 1 0.000357663 0.000366741 -0.000409227 ------------------------------------------------------------------- Cartesian Forces: Max 0.017615982 RMS 0.005297011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016294372 RMS 0.002541091 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 --- -0.07778 0.00051 0.00492 0.00624 0.01095 Eigenvalues --- 0.01297 0.01551 0.01736 0.01954 0.02295 Eigenvalues --- 0.02687 0.03225 0.03315 0.03465 0.03950 Eigenvalues --- 0.04725 0.04887 0.05140 0.05646 0.06309 Eigenvalues --- 0.07047 0.07275 0.07432 0.07896 0.08186 Eigenvalues --- 0.08258 0.09092 0.09793 0.10555 0.10717 Eigenvalues --- 0.11050 0.12651 0.12861 0.14086 0.15337 Eigenvalues --- 0.15516 0.19346 0.19956 0.22523 0.24974 Eigenvalues --- 0.25724 0.26526 0.27276 0.28546 0.29339 Eigenvalues --- 0.30192 0.34106 0.35509 0.35518 0.35778 Eigenvalues --- 0.35786 0.35804 0.35807 0.36020 0.36024 Eigenvalues --- 0.36512 0.37107 0.37139 0.41041 0.57955 Eigenvalues --- 0.64735 1.10355 1.146631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65952 0.55643 -0.14939 0.12438 -0.11412 R12 D8 D6 R17 D68 1 -0.11137 -0.10980 0.10452 -0.10263 0.10224 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07772 0.03098 -0.00426 -0.07778 2 R2 0.07551 0.04116 0.00040 0.00051 3 R3 0.00166 -0.00472 0.00062 0.00492 4 R4 0.00267 -0.14939 -0.00014 0.00624 5 R5 -0.00050 -0.00527 -0.00093 0.01095 6 R6 -0.50068 0.65952 0.00013 0.01297 7 R7 0.00161 -0.00305 0.00007 0.01551 8 R8 0.00041 -0.00147 0.00055 0.01736 9 R9 -0.43337 0.55643 -0.00083 0.01954 10 R10 -0.00039 0.01039 -0.00027 0.02295 11 R11 -0.00041 0.01086 0.00073 0.02687 12 R12 0.00759 -0.11137 -0.00158 0.03225 13 R13 0.00053 -0.00110 -0.00035 0.03315 14 R14 0.00103 -0.00651 0.00072 0.03465 15 R15 -0.10580 0.12438 -0.00062 0.03950 16 R16 -0.00017 0.00169 -0.00255 0.04725 17 R17 0.00868 -0.10263 0.00034 0.04887 18 R18 -0.00019 0.00126 0.00148 0.05140 19 R19 0.00049 -0.00239 0.00115 0.05646 20 R20 0.01063 -0.00598 0.00170 0.06309 21 R21 0.00020 -0.00023 -0.00001 0.07047 22 R22 -0.00030 0.00069 0.00155 0.07275 23 R23 -0.09910 0.03197 -0.00121 0.07432 24 R24 0.00016 -0.00018 0.00096 0.07896 25 R25 -0.00026 0.00066 -0.00066 0.08186 26 A1 0.04237 -0.02940 -0.00008 0.08258 27 A2 0.06559 0.00261 0.00112 0.09092 28 A3 -0.14528 0.00552 0.00009 0.09793 29 A4 0.02976 -0.04693 -0.00365 0.10555 30 A5 0.03667 0.03047 0.00079 0.10717 31 A6 0.01091 -0.01574 0.00084 0.11050 32 A7 0.05040 -0.03817 -0.00090 0.12651 33 A8 0.07432 -0.00229 0.00008 0.12861 34 A9 0.03375 0.03245 -0.00002 0.14086 35 A10 0.06669 -0.01682 -0.00036 0.15337 36 A11 -0.15554 0.00836 -0.00116 0.15516 37 A12 -0.00476 -0.03983 -0.00076 0.19346 38 A13 0.03436 -0.03570 -0.00008 0.19956 39 A14 -0.08210 -0.01398 0.00106 0.22523 40 A15 0.07015 0.02093 -0.00013 0.24974 41 A16 0.01198 -0.00695 0.00035 0.25724 42 A17 -0.08483 -0.01267 -0.00263 0.26526 43 A18 0.06925 0.01357 0.00259 0.27276 44 A19 0.00947 -0.00013 -0.00045 0.28546 45 A20 0.01406 -0.04131 0.00010 0.29339 46 A21 0.02291 -0.00015 0.00011 0.30192 47 A22 0.00682 -0.05095 -0.02862 0.34106 48 A23 0.01851 0.01567 0.00007 0.35509 49 A24 -0.06718 0.02794 -0.00269 0.35518 50 A25 0.03078 -0.00558 0.00043 0.35778 51 A26 0.02511 0.01552 0.00057 0.35786 52 A27 -0.00488 -0.00011 -0.00021 0.35804 53 A28 -0.01940 -0.01822 0.00142 0.35807 54 A29 0.02614 0.01547 -0.00044 0.36020 55 A30 -0.01901 -0.01918 -0.00042 0.36024 56 A31 -0.00596 -0.00062 0.00290 0.36512 57 A32 -0.01544 -0.01231 0.00002 0.37107 58 A33 0.07483 -0.04514 -0.00385 0.37139 59 A34 -0.01097 -0.03251 0.00439 0.41041 60 A35 0.02411 0.01602 -0.00030 0.57955 61 A36 -0.07702 0.01610 0.00877 0.64735 62 A37 0.03386 0.00337 -0.00012 1.10355 63 A38 -0.00129 0.00335 -0.00269 1.14663 64 A39 0.00235 -0.01743 0.000001000.00000 65 A40 0.01726 0.01632 0.000001000.00000 66 A41 0.00027 -0.00666 0.000001000.00000 67 A42 -0.01598 0.01120 0.000001000.00000 68 A43 -0.00265 -0.00950 0.000001000.00000 69 A44 0.02691 0.01059 0.000001000.00000 70 A45 -0.00345 0.00164 0.000001000.00000 71 A46 -0.00166 -0.01234 0.000001000.00000 72 A47 -0.01909 0.01582 0.000001000.00000 73 A48 -0.00544 -0.01100 0.000001000.00000 74 A49 0.00203 -0.00685 0.000001000.00000 75 D1 -0.23262 0.02880 0.000001000.00000 76 D2 -0.12002 0.03630 0.000001000.00000 77 D3 0.22927 -0.03448 0.000001000.00000 78 D4 0.12278 -0.02125 0.000001000.00000 79 D5 0.00287 0.00250 0.000001000.00000 80 D6 -0.15900 0.10452 0.000001000.00000 81 D7 -0.07979 0.07049 0.000001000.00000 82 D8 0.15943 -0.10980 0.000001000.00000 83 D9 -0.00244 -0.00777 0.000001000.00000 84 D10 0.07677 -0.04180 0.000001000.00000 85 D11 0.08442 -0.07258 0.000001000.00000 86 D12 -0.07746 0.02944 0.000001000.00000 87 D13 0.00175 -0.00458 0.000001000.00000 88 D14 -0.03632 -0.08125 0.000001000.00000 89 D15 0.08038 -0.09655 0.000001000.00000 90 D16 -0.13083 0.02184 0.000001000.00000 91 D17 -0.01413 0.00654 0.000001000.00000 92 D18 -0.09384 -0.00378 0.000001000.00000 93 D19 0.02286 -0.01908 0.000001000.00000 94 D20 0.05273 -0.02138 0.000001000.00000 95 D21 0.08104 -0.01484 0.000001000.00000 96 D22 0.11761 -0.03007 0.000001000.00000 97 D23 -0.03195 -0.00219 0.000001000.00000 98 D24 -0.00364 0.00435 0.000001000.00000 99 D25 0.03293 -0.01088 0.000001000.00000 100 D26 -0.09152 -0.01787 0.000001000.00000 101 D27 -0.06322 -0.01133 0.000001000.00000 102 D28 -0.02665 -0.02656 0.000001000.00000 103 D29 0.13856 -0.00806 0.000001000.00000 104 D30 0.01352 -0.01639 0.000001000.00000 105 D31 0.05011 0.08277 0.000001000.00000 106 D32 -0.07493 0.07445 0.000001000.00000 107 D33 0.04471 0.01598 0.000001000.00000 108 D34 -0.08033 0.00765 0.000001000.00000 109 D35 0.05253 -0.00634 0.000001000.00000 110 D36 0.01276 -0.00865 0.000001000.00000 111 D37 -0.03111 0.00141 0.000001000.00000 112 D38 -0.03788 0.01396 0.000001000.00000 113 D39 -0.07765 0.01165 0.000001000.00000 114 D40 -0.12152 0.02170 0.000001000.00000 115 D41 0.11856 0.01079 0.000001000.00000 116 D42 0.07878 0.00848 0.000001000.00000 117 D43 0.03491 0.01854 0.000001000.00000 118 D44 0.03502 -0.02221 0.000001000.00000 119 D45 0.03541 -0.03647 0.000001000.00000 120 D46 -0.00598 -0.00128 0.000001000.00000 121 D47 -0.00559 -0.01555 0.000001000.00000 122 D48 0.03363 -0.09985 0.000001000.00000 123 D49 0.03402 -0.11412 0.000001000.00000 124 D50 -0.00785 -0.00378 0.000001000.00000 125 D51 -0.00887 0.01250 0.000001000.00000 126 D52 -0.01687 0.02581 0.000001000.00000 127 D53 -0.01324 0.06891 0.000001000.00000 128 D54 -0.01425 0.08519 0.000001000.00000 129 D55 -0.02225 0.09850 0.000001000.00000 130 D56 0.02759 -0.03212 0.000001000.00000 131 D57 0.02658 -0.01584 0.000001000.00000 132 D58 0.01858 -0.00253 0.000001000.00000 133 D59 -0.00043 0.01018 0.000001000.00000 134 D60 0.00315 -0.00651 0.000001000.00000 135 D61 -0.00307 0.02143 0.000001000.00000 136 D62 0.00050 0.00474 0.000001000.00000 137 D63 -0.07845 0.03965 0.000001000.00000 138 D64 0.00696 -0.01630 0.000001000.00000 139 D65 -0.03716 0.08236 0.000001000.00000 140 D66 -0.07988 0.05954 0.000001000.00000 141 D67 0.00553 0.00358 0.000001000.00000 142 D68 -0.03859 0.10224 0.000001000.00000 143 D69 0.07673 -0.04308 0.000001000.00000 144 D70 0.06894 -0.01350 0.000001000.00000 145 D71 0.06858 -0.02785 0.000001000.00000 146 D72 0.03664 -0.07499 0.000001000.00000 147 D73 0.02884 -0.04542 0.000001000.00000 148 D74 0.02848 -0.05977 0.000001000.00000 149 D75 -0.00758 0.02380 0.000001000.00000 150 D76 -0.01538 0.05338 0.000001000.00000 151 D77 -0.01574 0.03903 0.000001000.00000 152 D78 -0.00691 -0.01196 0.000001000.00000 153 D79 -0.00793 -0.03374 0.000001000.00000 154 D80 0.00401 -0.02793 0.000001000.00000 155 D81 -0.00783 0.01321 0.000001000.00000 156 D82 -0.00885 -0.00857 0.000001000.00000 157 D83 0.00309 -0.00276 0.000001000.00000 158 D84 -0.01843 0.00584 0.000001000.00000 159 D85 -0.01945 -0.01594 0.000001000.00000 160 D86 -0.00751 -0.01013 0.000001000.00000 RFO step: Lambda0=2.328584802D-04 Lambda=-3.47399044D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01681882 RMS(Int)= 0.00021771 Iteration 2 RMS(Cart)= 0.00019569 RMS(Int)= 0.00013792 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62376 0.00436 0.00000 0.00937 0.00927 2.63303 R2 2.63095 0.00383 0.00000 0.00892 0.00905 2.64000 R3 2.01082 0.00070 0.00000 0.00166 0.00166 2.01248 R4 2.57292 0.01543 0.00000 0.04001 0.03995 2.61287 R5 2.78729 0.00212 0.00000 0.00798 0.00813 2.79542 R6 4.17585 -0.00357 0.00000 0.04266 0.04264 4.21848 R7 2.01176 0.00044 0.00000 0.00091 0.00091 2.01266 R8 2.79866 0.00087 0.00000 0.00317 0.00301 2.80167 R9 4.13329 -0.00354 0.00000 0.03310 0.03310 4.16638 R10 2.25551 -0.00276 0.00000 -0.00158 -0.00158 2.25393 R11 2.25594 -0.00261 0.00000 -0.00134 -0.00134 2.25460 R12 2.63548 -0.01574 0.00000 -0.05088 -0.05082 2.58466 R13 2.02978 -0.00028 0.00000 -0.00045 -0.00045 2.02933 R14 2.86844 -0.00197 0.00000 -0.00533 -0.00533 2.86312 R15 2.62808 0.00017 0.00000 0.00617 0.00631 2.63438 R16 2.02736 -0.00102 0.00000 -0.00236 -0.00236 2.02501 R17 2.64255 -0.01629 0.00000 -0.05262 -0.05254 2.59001 R18 2.02762 -0.00083 0.00000 -0.00189 -0.00189 2.02573 R19 2.03057 -0.00025 0.00000 -0.00042 -0.00042 2.03015 R20 2.87201 -0.00136 0.00000 -0.00424 -0.00431 2.86770 R21 2.04442 -0.00027 0.00000 -0.00070 -0.00070 2.04372 R22 2.04997 0.00016 0.00000 0.00034 0.00034 2.05031 R23 2.94736 -0.00048 0.00000 0.00297 0.00288 2.95024 R24 2.04541 -0.00042 0.00000 -0.00102 -0.00102 2.04438 R25 2.04917 0.00031 0.00000 0.00072 0.00072 2.04988 A1 1.92550 0.00303 0.00000 0.00779 0.00802 1.93352 A2 2.21657 0.00085 0.00000 -0.00157 -0.00167 2.21490 A3 2.11216 -0.00006 0.00000 0.00268 0.00271 2.11487 A4 1.54190 0.00180 0.00000 0.02281 0.02285 1.56474 A5 1.89120 -0.00106 0.00000 -0.00439 -0.00438 1.88682 A6 1.88583 -0.00196 0.00000 -0.00341 -0.00342 1.88241 A7 1.62379 0.00077 0.00000 -0.01351 -0.01359 1.61021 A8 2.21617 0.00113 0.00000 0.00182 0.00189 2.21806 A9 1.88361 -0.00083 0.00000 -0.00141 -0.00146 1.88215 A10 1.87479 -0.00203 0.00000 -0.00942 -0.00945 1.86534 A11 2.10638 -0.00074 0.00000 -0.00320 -0.00325 2.10314 A12 1.52948 0.00150 0.00000 0.00998 0.00999 1.53947 A13 1.68804 0.00154 0.00000 0.00542 0.00547 1.69351 A14 1.85180 -0.00022 0.00000 -0.00116 -0.00136 1.85044 A15 2.14622 -0.00150 0.00000 -0.00590 -0.00586 2.14035 A16 2.28517 0.00172 0.00000 0.00707 0.00710 2.29227 A17 1.84823 -0.00043 0.00000 0.00043 0.00003 1.84826 A18 2.14409 -0.00147 0.00000 -0.00540 -0.00636 2.13773 A19 2.28932 0.00203 0.00000 0.00877 0.00780 2.29712 A20 1.72271 0.00032 0.00000 -0.00520 -0.00528 1.71742 A21 1.69190 -0.00045 0.00000 0.01379 0.01376 1.70566 A22 1.66250 0.00135 0.00000 -0.00114 -0.00111 1.66139 A23 2.08204 0.00120 0.00000 0.00071 0.00075 2.08279 A24 2.08512 -0.00277 0.00000 -0.00964 -0.00966 2.07546 A25 2.03976 0.00107 0.00000 0.00600 0.00594 2.04570 A26 2.05777 0.00268 0.00000 0.01224 0.01231 2.07008 A27 2.10501 -0.00229 0.00000 -0.00837 -0.00845 2.09656 A28 2.08745 -0.00011 0.00000 -0.00048 -0.00056 2.08690 A29 2.06623 0.00265 0.00000 0.01064 0.01071 2.07694 A30 2.08589 0.00018 0.00000 0.00230 0.00222 2.08811 A31 2.09480 -0.00254 0.00000 -0.00852 -0.00864 2.08615 A32 1.70721 0.00039 0.00000 0.00280 0.00281 1.71001 A33 1.71876 -0.00086 0.00000 -0.00333 -0.00335 1.71541 A34 1.63934 0.00169 0.00000 -0.00779 -0.00780 1.63154 A35 2.07354 0.00117 0.00000 0.00453 0.00455 2.07809 A36 2.11344 -0.00256 0.00000 -0.00551 -0.00555 2.10788 A37 2.02501 0.00088 0.00000 0.00416 0.00415 2.02916 A38 1.94027 -0.00080 0.00000 -0.00269 -0.00269 1.93758 A39 1.86055 0.00027 0.00000 -0.00359 -0.00356 1.85700 A40 1.95590 0.00020 0.00000 0.00226 0.00217 1.95807 A41 1.86692 0.00016 0.00000 0.00101 0.00100 1.86792 A42 1.93633 0.00124 0.00000 0.00624 0.00628 1.94262 A43 1.89962 -0.00114 0.00000 -0.00378 -0.00377 1.89585 A44 1.95565 -0.00049 0.00000 0.00091 0.00075 1.95639 A45 1.92958 -0.00050 0.00000 -0.00611 -0.00605 1.92354 A46 1.87490 0.00048 0.00000 0.00149 0.00153 1.87643 A47 1.93628 0.00139 0.00000 0.00551 0.00556 1.94184 A48 1.90153 -0.00088 0.00000 -0.00150 -0.00145 1.90008 A49 1.86222 -0.00002 0.00000 -0.00046 -0.00049 1.86173 D1 -0.19423 0.00142 0.00000 -0.00704 -0.00721 -0.20143 D2 2.94715 0.00168 0.00000 0.00823 0.00801 2.95517 D3 0.21274 -0.00198 0.00000 -0.00861 -0.00864 0.20410 D4 -2.98247 0.00053 0.00000 0.05762 0.05702 -2.92546 D5 0.07049 -0.00046 0.00000 -0.02776 -0.02778 0.04271 D6 2.79665 -0.00188 0.00000 -0.03584 -0.03589 2.76075 D7 -1.68334 -0.00131 0.00000 -0.03414 -0.03415 -1.71750 D8 -2.69444 0.00042 0.00000 -0.01890 -0.01890 -2.71334 D9 0.03172 -0.00100 0.00000 -0.02698 -0.02702 0.00470 D10 1.83491 -0.00043 0.00000 -0.02528 -0.02528 1.80964 D11 1.85032 0.00074 0.00000 -0.00070 -0.00070 1.84962 D12 -1.70671 -0.00068 0.00000 -0.00878 -0.00882 -1.71552 D13 0.09649 -0.00011 0.00000 -0.00707 -0.00708 0.08941 D14 -2.93943 0.00273 0.00000 0.03276 0.03277 -2.90666 D15 0.26202 0.00009 0.00000 -0.04051 -0.04066 0.22135 D16 -0.14770 0.00217 0.00000 0.02357 0.02350 -0.12420 D17 3.05374 -0.00048 0.00000 -0.04970 -0.04993 3.00381 D18 1.77483 0.00017 0.00000 0.01410 0.01413 1.78895 D19 -1.30691 -0.00248 0.00000 -0.05917 -0.05931 -1.36622 D20 -3.13041 -0.00119 0.00000 0.00191 0.00194 -3.12848 D21 -1.01599 0.00002 0.00000 0.00491 0.00493 -1.01105 D22 1.04230 0.00129 0.00000 0.01315 0.01317 1.05547 D23 0.90837 -0.00238 0.00000 -0.00462 -0.00462 0.90375 D24 3.02280 -0.00117 0.00000 -0.00163 -0.00163 3.02117 D25 -1.20210 0.00010 0.00000 0.00661 0.00661 -1.19549 D26 -1.01894 -0.00118 0.00000 0.00564 0.00554 -1.01341 D27 1.09549 0.00003 0.00000 0.00863 0.00853 1.10402 D28 -3.12941 0.00130 0.00000 0.01687 0.01677 -3.11264 D29 0.09599 -0.00047 0.00000 0.02086 0.02089 0.11688 D30 -3.04536 -0.00076 0.00000 0.00390 0.00382 -3.04154 D31 2.85328 -0.00126 0.00000 0.01478 0.01483 2.86811 D32 -0.28808 -0.00154 0.00000 -0.00218 -0.00224 -0.29032 D33 -1.83758 0.00132 0.00000 0.02927 0.02933 -1.80825 D34 1.30425 0.00103 0.00000 0.01231 0.01226 1.31651 D35 -1.07316 0.00240 0.00000 0.01477 0.01484 -1.05832 D36 3.10150 0.00130 0.00000 0.01017 0.01023 3.11173 D37 1.05846 0.00018 0.00000 0.00800 0.00803 1.06650 D38 2.97306 0.00104 0.00000 0.01100 0.01106 2.98412 D39 0.86454 -0.00006 0.00000 0.00641 0.00644 0.87098 D40 -1.17850 -0.00117 0.00000 0.00423 0.00425 -1.17425 D41 0.86773 0.00159 0.00000 0.01299 0.01299 0.88072 D42 -1.24080 0.00049 0.00000 0.00839 0.00837 -1.23242 D43 2.99935 -0.00063 0.00000 0.00622 0.00618 3.00553 D44 -1.12797 -0.00093 0.00000 -0.00338 -0.00342 -1.13139 D45 1.73963 0.00025 0.00000 0.01042 0.01037 1.75000 D46 -2.92676 -0.00093 0.00000 -0.01670 -0.01667 -2.94342 D47 -0.05915 0.00024 0.00000 -0.00290 -0.00288 -0.06203 D48 0.63696 0.00013 0.00000 -0.01044 -0.01040 0.62655 D49 -2.77862 0.00130 0.00000 0.00336 0.00338 -2.77524 D50 -1.08242 0.00042 0.00000 -0.01193 -0.01192 -1.09435 D51 -3.11106 0.00050 0.00000 -0.00965 -0.00966 -3.12072 D52 1.09559 0.00160 0.00000 -0.00407 -0.00406 1.09152 D53 -2.88172 -0.00014 0.00000 -0.00298 -0.00296 -2.88468 D54 1.37284 -0.00007 0.00000 -0.00070 -0.00070 1.37213 D55 -0.70371 0.00103 0.00000 0.00487 0.00490 -0.69881 D56 0.67200 0.00083 0.00000 0.00426 0.00430 0.67630 D57 -1.35663 0.00090 0.00000 0.00654 0.00655 -1.35008 D58 2.85001 0.00200 0.00000 0.01212 0.01215 2.86216 D59 0.03507 0.00015 0.00000 0.00272 0.00272 0.03780 D60 2.89085 0.00085 0.00000 0.01831 0.01842 2.90926 D61 -2.83538 -0.00065 0.00000 -0.00963 -0.00969 -2.84507 D62 0.02040 0.00005 0.00000 0.00597 0.00601 0.02640 D63 1.12507 0.00120 0.00000 0.00506 0.00508 1.13015 D64 2.94368 0.00074 0.00000 0.00410 0.00413 2.94781 D65 -0.60997 -0.00045 0.00000 0.01389 0.01391 -0.59606 D66 -1.72920 0.00003 0.00000 -0.01246 -0.01243 -1.74163 D67 0.08941 -0.00043 0.00000 -0.01342 -0.01338 0.07603 D68 2.81894 -0.00163 0.00000 -0.00363 -0.00360 2.81535 D69 -1.29625 -0.00141 0.00000 -0.02193 -0.02196 -1.31821 D70 0.87345 -0.00032 0.00000 -0.01864 -0.01869 0.85476 D71 2.89908 -0.00035 0.00000 -0.02159 -0.02161 2.87747 D72 0.47649 -0.00038 0.00000 -0.02459 -0.02456 0.45193 D73 2.64619 0.00070 0.00000 -0.02130 -0.02129 2.62490 D74 -1.61137 0.00068 0.00000 -0.02425 -0.02421 -1.63558 D75 -3.06632 -0.00145 0.00000 -0.01489 -0.01487 -3.08119 D76 -0.89663 -0.00037 0.00000 -0.01160 -0.01159 -0.90822 D77 1.12901 -0.00039 0.00000 -0.01455 -0.01452 1.11449 D78 0.14837 -0.00013 0.00000 0.01432 0.01433 0.16269 D79 -2.01760 -0.00016 0.00000 0.01750 0.01751 -2.00008 D80 2.22056 -0.00041 0.00000 0.01576 0.01575 2.23631 D81 2.32855 -0.00009 0.00000 0.01723 0.01724 2.34579 D82 0.16259 -0.00012 0.00000 0.02041 0.02042 0.18301 D83 -1.88244 -0.00037 0.00000 0.01867 0.01866 -1.86378 D84 -1.90500 0.00014 0.00000 0.01980 0.01981 -1.88519 D85 2.21222 0.00011 0.00000 0.02298 0.02300 2.23522 D86 0.16719 -0.00014 0.00000 0.02124 0.02123 0.18842 Item Value Threshold Converged? Maximum Force 0.016294 0.000450 NO RMS Force 0.002541 0.000300 NO Maximum Displacement 0.059511 0.001800 NO RMS Displacement 0.016818 0.001200 NO Predicted change in Energy=-1.690606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.860758 0.016238 -0.557876 2 6 0 -0.281145 0.618320 0.995956 3 1 0 0.121862 1.211600 1.783190 4 6 0 -0.270704 -0.761464 0.907286 5 1 0 0.108830 -1.448439 1.627261 6 6 0 -1.355227 -1.165249 -0.019430 7 6 0 -1.372700 1.126012 0.136304 8 8 0 -1.771634 -2.240672 -0.323847 9 8 0 -1.828806 2.219753 -0.002080 10 6 0 1.289119 1.404613 -0.382191 11 6 0 0.912724 0.737524 -1.515348 12 6 0 1.001527 -0.653607 -1.531538 13 6 0 1.418590 -1.306008 -0.400654 14 1 0 1.057175 2.448601 -0.284715 15 1 0 0.342293 1.239835 -2.270722 16 1 0 0.518965 -1.206577 -2.312871 17 1 0 1.317718 -2.374232 -0.347170 18 6 0 2.457192 0.876121 0.425161 19 1 0 2.486500 1.328813 1.406912 20 1 0 3.356065 1.188859 -0.095799 21 6 0 2.451989 -0.682241 0.519062 22 1 0 2.294812 -1.013364 1.536920 23 1 0 3.424928 -1.055082 0.217290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296100 0.000000 3 H 3.292455 1.064956 0.000000 4 C 2.297780 1.382670 2.194151 0.000000 5 H 3.286241 2.195933 2.664637 1.065056 0.000000 6 C 1.393340 2.316416 3.328760 1.482578 2.221543 7 C 1.397027 1.479272 2.225595 2.317623 3.323505 8 O 2.270761 3.483859 4.465771 2.440601 2.823225 9 O 2.272754 2.440475 2.829959 3.484578 4.456997 10 C 3.446764 2.232325 2.467513 2.964404 3.683869 11 C 3.021459 2.783196 3.424991 3.084902 3.911607 12 C 3.096673 3.106649 3.903873 2.752828 3.377377 13 C 3.539375 2.922782 3.576175 2.204755 2.418304 14 H 3.808588 2.604063 2.584804 3.672689 4.443189 15 H 3.047043 3.383215 4.059999 3.805351 4.740843 16 H 3.199745 3.862482 4.773153 3.345312 3.968797 17 H 3.982644 3.649071 4.338974 2.588003 2.493367 18 C 4.511148 2.809049 2.722234 3.218004 3.516167 19 H 4.947919 2.886787 2.397256 3.495863 3.662649 20 H 5.366917 3.840148 3.740479 4.238324 4.524246 21 C 4.499717 3.064133 3.257936 2.751372 2.702879 22 H 4.766237 3.096867 3.119747 2.653632 2.230688 23 H 5.448585 4.140237 4.301178 3.770941 3.624810 6 7 8 9 10 6 C 0.000000 7 C 2.296614 0.000000 8 O 1.192727 3.421323 0.000000 9 O 3.418014 1.193085 4.472382 0.000000 10 C 3.705180 2.726122 4.760222 3.245057 0.000000 11 C 3.316914 2.846409 4.182715 3.464530 1.367744 12 C 2.846496 3.403777 3.415804 4.313493 2.374863 13 C 2.803428 3.740902 3.325210 4.809930 2.713774 14 H 4.353157 2.798355 5.476584 2.908803 1.073877 15 H 3.705984 2.957691 4.513639 3.289475 2.119004 16 H 2.962124 3.875284 3.205060 4.753054 3.337510 17 H 2.951896 4.441149 3.092325 5.578925 3.779116 18 C 4.347344 3.848891 5.306447 4.511947 1.515096 19 H 4.797256 4.068046 5.819661 4.626110 2.154149 20 H 5.267251 4.734875 6.173085 5.287193 2.097817 21 C 3.875328 4.247886 4.580195 5.197919 2.553328 22 H 3.970904 4.470939 4.637318 5.461299 3.246693 23 H 4.787281 5.270765 5.357490 6.194706 3.312273 11 12 13 14 15 11 C 0.000000 12 C 1.394056 0.000000 13 C 2.382113 1.370572 0.000000 14 H 2.112607 3.343854 3.773745 0.000000 15 H 1.071587 2.136844 3.337197 2.432365 0.000000 16 H 2.137900 1.071972 2.115606 4.214667 2.453145 17 H 3.348386 2.112642 1.074309 4.830270 4.208680 18 C 2.483982 2.878836 2.553890 2.221861 3.445703 19 H 3.371349 3.843126 3.368977 2.481632 4.257996 20 H 2.861597 3.316606 3.173500 2.628219 3.716949 21 C 2.919570 2.511895 1.517523 3.520474 3.991001 22 H 3.780491 3.349245 2.146531 4.103084 4.836049 23 H 3.539299 3.015369 2.114287 4.258410 4.578153 16 17 18 19 20 16 H 0.000000 17 H 2.421861 0.000000 18 C 3.948566 3.529829 0.000000 19 H 4.912859 4.260915 1.081491 0.000000 20 H 4.324657 4.112622 1.084977 1.741800 0.000000 21 C 3.468624 2.213540 1.561198 2.198592 2.167123 22 H 4.244038 2.521204 2.198301 2.353601 2.939696 23 H 3.856072 2.549334 2.170084 2.824677 2.266723 21 22 23 21 C 0.000000 22 H 1.081842 0.000000 23 H 1.084751 1.737908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.965717 0.042408 0.387371 2 6 0 0.322983 0.679642 -1.084849 3 1 0 -0.121842 1.303757 -1.824270 4 6 0 0.360393 -0.702506 -1.078177 5 1 0 -0.017025 -1.358815 -1.827281 6 6 0 1.483893 -1.122243 -0.206624 7 6 0 1.421659 1.173445 -0.226179 8 8 0 1.943985 -2.198654 0.021965 9 8 0 1.845432 2.272275 -0.035283 10 6 0 -1.231785 1.329301 0.379362 11 6 0 -0.801134 0.610374 1.460292 12 6 0 -0.843732 -0.781550 1.396071 13 6 0 -1.271644 -1.380599 0.240000 14 1 0 -1.037138 2.384578 0.337968 15 1 0 -0.225919 1.086953 2.228600 16 1 0 -0.320920 -1.362362 2.129862 17 1 0 -1.137357 -2.439747 0.120365 18 6 0 -2.404713 0.809047 -0.426300 19 1 0 -2.477200 1.317169 -1.378235 20 1 0 -3.297945 1.059577 0.136325 21 6 0 -2.351085 -0.740037 -0.612854 22 1 0 -2.212586 -1.005376 -1.652467 23 1 0 -3.302144 -1.163218 -0.307746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394500 0.8941451 0.6725815 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 825.0799550562 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003679 0.003436 -0.003983 Ang= 0.74 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) = -605.609465347 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 8 -0.002338847 0.000307175 0.001054698 2 6 0.002592352 -0.007716537 -0.003389251 3 1 -0.001583724 -0.000165050 0.000936502 4 6 0.000944917 0.008861302 -0.000891484 5 1 -0.001247175 0.000599930 0.001047468 6 6 0.001837639 -0.000748193 -0.000929798 7 6 -0.002530796 -0.000507179 0.003181916 8 8 0.001026369 0.002002685 0.000183104 9 8 0.002656026 -0.001725712 -0.001542549 10 6 0.000234327 0.002256279 0.003167639 11 6 -0.002792318 -0.002092005 -0.003001761 12 6 -0.001533508 0.000939848 -0.003022497 13 6 -0.000681532 -0.001857286 0.003145847 14 1 0.000722966 0.000128199 -0.000162368 15 1 0.000274443 -0.000180456 -0.000919235 16 1 0.000224953 0.000312127 -0.000758938 17 1 0.000330427 -0.000013253 -0.000364118 18 6 0.000480327 -0.001543057 0.000692854 19 1 -0.000375433 -0.000752439 0.000398374 20 1 0.000296872 0.000217635 0.000527543 21 6 0.000593707 0.000982237 0.000884760 22 1 0.000913403 0.000346853 0.000232103 23 1 -0.000045395 0.000346896 -0.000470808 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861302 RMS 0.002025257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007550473 RMS 0.000982916 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 --- -0.07822 -0.00113 0.00325 0.00869 0.01253 Eigenvalues --- 0.01299 0.01542 0.01676 0.01885 0.02292 Eigenvalues --- 0.02649 0.03181 0.03377 0.03455 0.03989 Eigenvalues --- 0.04486 0.04889 0.05113 0.05663 0.06308 Eigenvalues --- 0.07054 0.07247 0.07392 0.07900 0.08239 Eigenvalues --- 0.08290 0.09151 0.09823 0.10445 0.10729 Eigenvalues --- 0.11092 0.12704 0.12820 0.14188 0.15404 Eigenvalues --- 0.15608 0.19304 0.19952 0.22648 0.24997 Eigenvalues --- 0.25723 0.26707 0.27445 0.28589 0.29354 Eigenvalues --- 0.30196 0.35494 0.35509 0.35776 0.35785 Eigenvalues --- 0.35801 0.35804 0.36011 0.36024 0.36120 Eigenvalues --- 0.37028 0.37107 0.38613 0.41298 0.58016 Eigenvalues --- 0.65042 1.10355 1.148701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.66199 0.55712 -0.16773 0.12267 -0.11299 D8 D48 R12 D55 D68 1 -0.10833 -0.10397 -0.10126 0.10071 0.10040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07783 0.03077 -0.00053 -0.07822 2 R2 0.07588 0.04084 0.00026 -0.00113 3 R3 0.00141 -0.00464 -0.00070 0.00325 4 R4 -0.00175 -0.16773 -0.00132 0.00869 5 R5 -0.00123 -0.00731 -0.00176 0.01253 6 R6 -0.49985 0.66199 0.00038 0.01299 7 R7 0.00140 -0.00333 0.00011 0.01542 8 R8 -0.00011 -0.00392 0.00079 0.01676 9 R9 -0.43180 0.55712 -0.00050 0.01885 10 R10 -0.00028 0.00859 -0.00032 0.02292 11 R11 -0.00031 0.00885 0.00018 0.02649 12 R12 0.00888 -0.10126 -0.00004 0.03181 13 R13 0.00049 -0.00122 0.00077 0.03377 14 R14 0.00097 -0.00290 -0.00023 0.03455 15 R15 -0.10532 0.12267 0.00059 0.03989 16 R16 -0.00005 0.00254 0.00095 0.04486 17 R17 0.01027 -0.09570 -0.00017 0.04889 18 R18 -0.00008 0.00182 0.00015 0.05113 19 R19 0.00046 -0.00250 0.00044 0.05663 20 R20 0.01067 -0.00250 -0.00014 0.06308 21 R21 0.00021 -0.00020 0.00022 0.07054 22 R22 -0.00028 0.00086 0.00010 0.07247 23 R23 -0.09983 0.02391 -0.00031 0.07392 24 R24 0.00018 -0.00030 0.00014 0.07900 25 R25 -0.00026 0.00061 -0.00075 0.08239 26 A1 0.04138 -0.03443 -0.00041 0.08290 27 A2 0.06693 0.00206 -0.00007 0.09151 28 A3 -0.14672 0.00345 0.00031 0.09823 29 A4 0.02662 -0.04191 -0.00063 0.10445 30 A5 0.03715 0.03184 -0.00007 0.10729 31 A6 0.01029 -0.01412 -0.00029 0.11092 32 A7 0.05037 -0.03954 0.00005 0.12704 33 A8 0.07562 -0.00483 -0.00004 0.12820 34 A9 0.03448 0.03527 0.00046 0.14188 35 A10 0.06636 -0.01276 0.00029 0.15404 36 A11 -0.15695 0.00750 0.00073 0.15608 37 A12 -0.00619 -0.03818 -0.00089 0.19304 38 A13 0.03401 -0.03909 -0.00007 0.19952 39 A14 -0.08336 -0.01316 0.00198 0.22648 40 A15 0.07050 0.02052 0.00007 0.24997 41 A16 0.01106 -0.00750 -0.00021 0.25723 42 A17 -0.08399 -0.01139 0.00229 0.26707 43 A18 0.07218 0.01399 -0.00225 0.27445 44 A19 0.01322 -0.00281 -0.00073 0.28589 45 A20 0.01353 -0.04394 0.00017 0.29354 46 A21 0.02063 0.00472 -0.00073 0.30196 47 A22 0.00609 -0.05390 -0.00059 0.35494 48 A23 0.01905 0.01546 0.00001 0.35509 49 A24 -0.06676 0.02934 -0.00008 0.35776 50 A25 0.03063 -0.00580 0.00002 0.35785 51 A26 0.02563 0.01425 0.00037 0.35801 52 A27 -0.00504 0.00346 0.00011 0.35804 53 A28 -0.02030 -0.01915 0.00046 0.36011 54 A29 0.02695 0.01370 0.00000 0.36024 55 A30 -0.02026 -0.01986 0.00193 0.36120 56 A31 -0.00613 0.00320 -0.00173 0.37028 57 A32 -0.01711 -0.01327 -0.00006 0.37107 58 A33 0.07402 -0.04078 0.00871 0.38613 59 A34 -0.01119 -0.03681 -0.00416 0.41298 60 A35 0.02462 0.01416 -0.00030 0.58016 61 A36 -0.07678 0.01875 -0.00323 0.65042 62 A37 0.03443 0.00224 0.00014 1.10355 63 A38 -0.00130 0.00528 -0.00398 1.14870 64 A39 0.00236 -0.01760 0.000001000.00000 65 A40 0.01795 0.01727 0.000001000.00000 66 A41 0.00021 -0.00615 0.000001000.00000 67 A42 -0.01610 0.00792 0.000001000.00000 68 A43 -0.00312 -0.00955 0.000001000.00000 69 A44 0.02737 0.01015 0.000001000.00000 70 A45 -0.00309 0.00388 0.000001000.00000 71 A46 -0.00200 -0.01107 0.000001000.00000 72 A47 -0.01910 0.01254 0.000001000.00000 73 A48 -0.00592 -0.01063 0.000001000.00000 74 A49 0.00199 -0.00687 0.000001000.00000 75 D1 -0.23436 0.03609 0.000001000.00000 76 D2 -0.12326 0.04425 0.000001000.00000 77 D3 0.23278 -0.04156 0.000001000.00000 78 D4 0.12485 -0.02495 0.000001000.00000 79 D5 0.00430 -0.00317 0.000001000.00000 80 D6 -0.15495 0.09570 0.000001000.00000 81 D7 -0.07670 0.06048 0.000001000.00000 82 D8 0.15738 -0.10833 0.000001000.00000 83 D9 -0.00188 -0.00946 0.000001000.00000 84 D10 0.07638 -0.04469 0.000001000.00000 85 D11 0.08328 -0.07075 0.000001000.00000 86 D12 -0.07597 0.02812 0.000001000.00000 87 D13 0.00228 -0.00711 0.000001000.00000 88 D14 -0.04402 -0.07056 0.000001000.00000 89 D15 0.07822 -0.08915 0.000001000.00000 90 D16 -0.13343 0.02652 0.000001000.00000 91 D17 -0.01119 0.00792 0.000001000.00000 92 D18 -0.09840 0.00226 0.000001000.00000 93 D19 0.02384 -0.01634 0.000001000.00000 94 D20 0.05284 -0.01667 0.000001000.00000 95 D21 0.08131 -0.01030 0.000001000.00000 96 D22 0.11757 -0.02637 0.000001000.00000 97 D23 -0.03298 0.00183 0.000001000.00000 98 D24 -0.00451 0.00821 0.000001000.00000 99 D25 0.03175 -0.00787 0.000001000.00000 100 D26 -0.09204 -0.01566 0.000001000.00000 101 D27 -0.06357 -0.00928 0.000001000.00000 102 D28 -0.02731 -0.02536 0.000001000.00000 103 D29 0.13734 -0.01058 0.000001000.00000 104 D30 0.01332 -0.01940 0.000001000.00000 105 D31 0.05355 0.07635 0.000001000.00000 106 D32 -0.07047 0.06753 0.000001000.00000 107 D33 0.04381 0.00956 0.000001000.00000 108 D34 -0.08021 0.00074 0.000001000.00000 109 D35 0.05176 -0.00531 0.000001000.00000 110 D36 0.01187 -0.00643 0.000001000.00000 111 D37 -0.03168 0.00430 0.000001000.00000 112 D38 -0.03975 0.01621 0.000001000.00000 113 D39 -0.07964 0.01509 0.000001000.00000 114 D40 -0.12320 0.02582 0.000001000.00000 115 D41 0.11802 0.01483 0.000001000.00000 116 D42 0.07813 0.01371 0.000001000.00000 117 D43 0.03458 0.02444 0.000001000.00000 118 D44 0.03417 -0.02243 0.000001000.00000 119 D45 0.03246 -0.03145 0.000001000.00000 120 D46 -0.00409 -0.00548 0.000001000.00000 121 D47 -0.00581 -0.01450 0.000001000.00000 122 D48 0.03227 -0.10397 0.000001000.00000 123 D49 0.03055 -0.11299 0.000001000.00000 124 D50 -0.00725 -0.00325 0.000001000.00000 125 D51 -0.00818 0.01141 0.000001000.00000 126 D52 -0.01588 0.02438 0.000001000.00000 127 D53 -0.01211 0.07308 0.000001000.00000 128 D54 -0.01304 0.08774 0.000001000.00000 129 D55 -0.02074 0.10071 0.000001000.00000 130 D56 0.02564 -0.02828 0.000001000.00000 131 D57 0.02471 -0.01362 0.000001000.00000 132 D58 0.01701 -0.00064 0.000001000.00000 133 D59 -0.00055 0.01086 0.000001000.00000 134 D60 0.00083 -0.00082 0.000001000.00000 135 D61 -0.00112 0.01643 0.000001000.00000 136 D62 0.00026 0.00475 0.000001000.00000 137 D63 -0.07809 0.03752 0.000001000.00000 138 D64 0.00577 -0.01461 0.000001000.00000 139 D65 -0.03607 0.08511 0.000001000.00000 140 D66 -0.07725 0.05281 0.000001000.00000 141 D67 0.00662 0.00069 0.000001000.00000 142 D68 -0.03522 0.10040 0.000001000.00000 143 D69 0.07612 -0.04184 0.000001000.00000 144 D70 0.06884 -0.01528 0.000001000.00000 145 D71 0.06845 -0.02762 0.000001000.00000 146 D72 0.03503 -0.07687 0.000001000.00000 147 D73 0.02775 -0.05031 0.000001000.00000 148 D74 0.02736 -0.06265 0.000001000.00000 149 D75 -0.00693 0.02267 0.000001000.00000 150 D76 -0.01421 0.04924 0.000001000.00000 151 D77 -0.01459 0.03690 0.000001000.00000 152 D78 -0.00651 -0.01159 0.000001000.00000 153 D79 -0.00843 -0.03361 0.000001000.00000 154 D80 0.00394 -0.02602 0.000001000.00000 155 D81 -0.00697 0.01470 0.000001000.00000 156 D82 -0.00889 -0.00732 0.000001000.00000 157 D83 0.00349 0.00026 0.000001000.00000 158 D84 -0.01803 0.00592 0.000001000.00000 159 D85 -0.01995 -0.01610 0.000001000.00000 160 D86 -0.00758 -0.00852 0.000001000.00000 RFO step: Lambda0=3.542208542D-06 Lambda=-1.32955505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06586400 RMS(Int)= 0.00217813 Iteration 2 RMS(Cart)= 0.00252203 RMS(Int)= 0.00059584 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00059583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00089 0.00000 0.00195 0.00285 2.63588 R2 2.64000 -0.00118 0.00000 0.00629 0.00645 2.64645 R3 2.01248 0.00000 0.00000 0.00049 0.00049 2.01296 R4 2.61287 -0.00755 0.00000 -0.06040 -0.06109 2.55178 R5 2.79542 -0.00087 0.00000 0.00275 0.00196 2.79738 R6 4.21848 -0.00027 0.00000 0.04267 0.04254 4.26102 R7 2.01266 -0.00012 0.00000 -0.00035 -0.00035 2.01231 R8 2.80167 -0.00091 0.00000 -0.00016 0.00022 2.80189 R9 4.16638 -0.00018 0.00000 -0.00444 -0.00435 4.16204 R10 2.25393 -0.00221 0.00000 -0.00466 -0.00466 2.24927 R11 2.25460 -0.00242 0.00000 -0.00527 -0.00527 2.24933 R12 2.58466 0.00462 0.00000 0.02022 0.02043 2.60509 R13 2.02933 -0.00005 0.00000 -0.00057 -0.00057 2.02876 R14 2.86312 0.00125 0.00000 0.01463 0.01472 2.87784 R15 2.63438 -0.00090 0.00000 0.00344 0.00346 2.63784 R16 2.02501 0.00042 0.00000 0.00242 0.00242 2.02742 R17 2.59001 0.00367 0.00000 0.02303 0.02284 2.61285 R18 2.02573 0.00029 0.00000 0.00168 0.00168 2.02741 R19 2.03015 -0.00004 0.00000 -0.00053 -0.00053 2.02962 R20 2.86770 0.00130 0.00000 0.00934 0.00925 2.87695 R21 2.04372 0.00004 0.00000 0.00034 0.00034 2.04407 R22 2.05031 0.00006 0.00000 0.00089 0.00089 2.05120 R23 2.95024 -0.00196 0.00000 -0.02427 -0.02420 2.92604 R24 2.04438 -0.00002 0.00000 0.00036 0.00036 2.04474 R25 2.04988 -0.00003 0.00000 -0.00020 -0.00020 2.04968 A1 1.93352 -0.00231 0.00000 -0.01201 -0.01246 1.92107 A2 2.21490 -0.00036 0.00000 -0.00108 -0.00109 2.21380 A3 2.11487 -0.00038 0.00000 -0.02215 -0.02208 2.09279 A4 1.56474 0.00018 0.00000 0.03232 0.03279 1.59754 A5 1.88682 0.00048 0.00000 0.00475 0.00354 1.89036 A6 1.88241 0.00065 0.00000 0.00452 0.00273 1.88514 A7 1.61021 -0.00022 0.00000 0.00488 0.00630 1.61651 A8 2.21806 -0.00064 0.00000 -0.01319 -0.01309 2.20497 A9 1.88215 0.00062 0.00000 0.01365 0.01330 1.89545 A10 1.86534 0.00114 0.00000 0.01667 0.01529 1.88063 A11 2.10314 -0.00012 0.00000 -0.00760 -0.00741 2.09572 A12 1.53947 0.00009 0.00000 0.00382 0.00448 1.54396 A13 1.69351 -0.00104 0.00000 -0.00567 -0.00514 1.68837 A14 1.85044 0.00058 0.00000 0.00141 -0.00035 1.85010 A15 2.14035 -0.00036 0.00000 -0.00118 -0.00292 2.13743 A16 2.29227 -0.00021 0.00000 -0.00181 -0.00346 2.28880 A17 1.84826 0.00070 0.00000 0.00993 0.00721 1.85547 A18 2.13773 -0.00026 0.00000 -0.00603 -0.00592 2.13181 A19 2.29712 -0.00043 0.00000 -0.00479 -0.00467 2.29245 A20 1.71742 -0.00018 0.00000 -0.03721 -0.03686 1.68056 A21 1.70566 0.00065 0.00000 0.03772 0.03851 1.74417 A22 1.66139 -0.00057 0.00000 0.01698 0.01571 1.67709 A23 2.08279 -0.00026 0.00000 -0.00072 -0.00067 2.08213 A24 2.07546 0.00062 0.00000 0.00129 0.00149 2.07695 A25 2.04570 -0.00032 0.00000 -0.00757 -0.00790 2.03780 A26 2.07008 -0.00079 0.00000 -0.00904 -0.00918 2.06090 A27 2.09656 0.00100 0.00000 0.01919 0.01859 2.11516 A28 2.08690 -0.00018 0.00000 0.00334 0.00253 2.08943 A29 2.07694 -0.00081 0.00000 0.00412 0.00322 2.08016 A30 2.08811 -0.00025 0.00000 -0.00065 -0.00150 2.08661 A31 2.08615 0.00107 0.00000 0.01415 0.01337 2.09953 A32 1.71001 -0.00010 0.00000 0.00116 0.00106 1.71108 A33 1.71541 0.00091 0.00000 0.03037 0.03081 1.74622 A34 1.63154 -0.00071 0.00000 -0.05049 -0.05035 1.58119 A35 2.07809 -0.00052 0.00000 -0.01230 -0.01256 2.06554 A36 2.10788 0.00082 0.00000 0.02227 0.02176 2.12964 A37 2.02916 -0.00033 0.00000 -0.00230 -0.00170 2.02746 A38 1.93758 0.00040 0.00000 0.01256 0.01306 1.95064 A39 1.85700 -0.00003 0.00000 -0.00847 -0.00816 1.84883 A40 1.95807 0.00010 0.00000 0.00841 0.00719 1.96526 A41 1.86792 0.00004 0.00000 0.00108 0.00088 1.86880 A42 1.94262 -0.00069 0.00000 -0.01200 -0.01196 1.93065 A43 1.89585 0.00021 0.00000 -0.00208 -0.00147 1.89438 A44 1.95639 0.00009 0.00000 -0.00430 -0.00570 1.95070 A45 1.92354 0.00048 0.00000 -0.00670 -0.00681 1.91673 A46 1.87643 0.00000 0.00000 0.02350 0.02372 1.90016 A47 1.94184 -0.00069 0.00000 -0.02804 -0.02810 1.91374 A48 1.90008 0.00014 0.00000 0.01739 0.01784 1.91791 A49 1.86173 0.00000 0.00000 0.00072 0.00074 1.86247 D1 -0.20143 0.00066 0.00000 0.05253 0.05306 -0.14837 D2 2.95517 0.00001 0.00000 0.15032 0.15073 3.10590 D3 0.20410 -0.00035 0.00000 -0.09892 -0.09865 0.10545 D4 -2.92546 -0.00120 0.00000 -0.03099 -0.03081 -2.95627 D5 0.04271 0.00003 0.00000 -0.11653 -0.11663 -0.07392 D6 2.76075 -0.00028 0.00000 -0.13511 -0.13495 2.62581 D7 -1.71750 -0.00074 0.00000 -0.12944 -0.12908 -1.84658 D8 -2.71334 0.00083 0.00000 -0.06063 -0.06084 -2.77418 D9 0.00470 0.00052 0.00000 -0.07921 -0.07916 -0.07445 D10 1.80964 0.00005 0.00000 -0.07353 -0.07329 1.73635 D11 1.84962 0.00065 0.00000 -0.06957 -0.07028 1.77934 D12 -1.71552 0.00034 0.00000 -0.08815 -0.08860 -1.80412 D13 0.08941 -0.00013 0.00000 -0.08248 -0.08273 0.00668 D14 -2.90666 0.00039 0.00000 0.15511 0.15506 -2.75160 D15 0.22135 0.00136 0.00000 0.07847 0.07853 0.29989 D16 -0.12420 -0.00036 0.00000 0.10813 0.10882 -0.01538 D17 3.00381 0.00060 0.00000 0.03149 0.03230 3.03611 D18 1.78895 0.00033 0.00000 0.11545 0.11461 1.90357 D19 -1.36622 0.00129 0.00000 0.03881 0.03809 -1.32813 D20 -3.12848 0.00046 0.00000 0.10193 0.10211 -3.02637 D21 -1.01105 0.00031 0.00000 0.10156 0.10128 -0.90978 D22 1.05547 -0.00001 0.00000 0.10392 0.10432 1.15979 D23 0.90375 0.00061 0.00000 0.08872 0.08853 0.99228 D24 3.02117 0.00046 0.00000 0.08836 0.08769 3.10886 D25 -1.19549 0.00014 0.00000 0.09071 0.09074 -1.10475 D26 -1.01341 0.00008 0.00000 0.08122 0.08205 -0.93135 D27 1.10402 -0.00007 0.00000 0.08085 0.08121 1.18523 D28 -3.11264 -0.00039 0.00000 0.08321 0.08426 -3.02838 D29 0.11688 -0.00051 0.00000 0.02155 0.02103 0.13791 D30 -3.04154 0.00023 0.00000 -0.08812 -0.08843 -3.12998 D31 2.86811 -0.00096 0.00000 0.00233 0.00198 2.87009 D32 -0.29032 -0.00023 0.00000 -0.10734 -0.10749 -0.39781 D33 -1.80825 -0.00149 0.00000 0.00233 0.00313 -1.80512 D34 1.31651 -0.00076 0.00000 -0.10734 -0.10634 1.21018 D35 -1.05832 -0.00064 0.00000 0.06926 0.06924 -0.98908 D36 3.11173 -0.00031 0.00000 0.07415 0.07405 -3.09741 D37 1.06650 0.00004 0.00000 0.08199 0.08205 1.14855 D38 2.98412 -0.00022 0.00000 0.07857 0.07836 3.06248 D39 0.87098 0.00011 0.00000 0.08345 0.08317 0.95415 D40 -1.17425 0.00046 0.00000 0.09130 0.09118 -1.08307 D41 0.88072 -0.00008 0.00000 0.08596 0.08547 0.96619 D42 -1.23242 0.00026 0.00000 0.09085 0.09028 -1.14214 D43 3.00553 0.00060 0.00000 0.09869 0.09829 3.10382 D44 -1.13139 0.00049 0.00000 -0.01573 -0.01468 -1.14606 D45 1.75000 0.00061 0.00000 0.04275 0.04385 1.79385 D46 -2.94342 -0.00009 0.00000 -0.03727 -0.03734 -2.98076 D47 -0.06203 0.00002 0.00000 0.02121 0.02119 -0.04084 D48 0.62655 -0.00012 0.00000 -0.01748 -0.01765 0.60890 D49 -2.77524 -0.00001 0.00000 0.04099 0.04088 -2.73437 D50 -1.09435 0.00004 0.00000 -0.06904 -0.06924 -1.16359 D51 -3.12072 -0.00020 0.00000 -0.07196 -0.07230 3.09017 D52 1.09152 -0.00049 0.00000 -0.06882 -0.06938 1.02214 D53 -2.88468 0.00045 0.00000 -0.03601 -0.03588 -2.92056 D54 1.37213 0.00021 0.00000 -0.03893 -0.03895 1.33319 D55 -0.69881 -0.00008 0.00000 -0.03579 -0.03603 -0.73484 D56 0.67630 0.00041 0.00000 -0.01825 -0.01838 0.65792 D57 -1.35008 0.00017 0.00000 -0.02117 -0.02144 -1.37151 D58 2.86216 -0.00012 0.00000 -0.01803 -0.01852 2.84365 D59 0.03780 -0.00005 0.00000 0.00378 0.00410 0.04189 D60 2.90926 0.00016 0.00000 0.07882 0.07846 2.98773 D61 -2.84507 -0.00034 0.00000 -0.05679 -0.05603 -2.90109 D62 0.02640 -0.00014 0.00000 0.01825 0.01834 0.04474 D63 1.13015 -0.00082 0.00000 -0.00435 -0.00481 1.12533 D64 2.94781 0.00005 0.00000 0.02866 0.02843 2.97624 D65 -0.59606 -0.00011 0.00000 0.04964 0.04975 -0.54632 D66 -1.74163 -0.00082 0.00000 -0.07698 -0.07739 -1.81902 D67 0.07603 0.00005 0.00000 -0.04398 -0.04415 0.03188 D68 2.81535 -0.00011 0.00000 -0.02300 -0.02283 2.79252 D69 -1.31821 0.00092 0.00000 -0.06556 -0.06445 -1.38265 D70 0.85476 0.00044 0.00000 -0.11014 -0.10944 0.74532 D71 2.87747 0.00069 0.00000 -0.09961 -0.09880 2.77867 D72 0.45193 0.00051 0.00000 -0.09143 -0.09152 0.36041 D73 2.62490 0.00003 0.00000 -0.13600 -0.13651 2.48839 D74 -1.63558 0.00028 0.00000 -0.12548 -0.12587 -1.76145 D75 -3.08119 0.00030 0.00000 -0.07342 -0.07318 3.12881 D76 -0.90822 -0.00018 0.00000 -0.11800 -0.11818 -1.02639 D77 1.11449 0.00008 0.00000 -0.10747 -0.10754 1.00695 D78 0.16269 -0.00022 0.00000 0.07869 0.07870 0.24139 D79 -2.00008 -0.00039 0.00000 0.11171 0.11178 -1.88831 D80 2.23631 -0.00007 0.00000 0.11655 0.11667 2.35297 D81 2.34579 -0.00015 0.00000 0.09245 0.09217 2.43796 D82 0.18301 -0.00032 0.00000 0.12546 0.12525 0.30826 D83 -1.86378 0.00000 0.00000 0.13031 0.13014 -1.73364 D84 -1.88519 -0.00038 0.00000 0.08548 0.08545 -1.79974 D85 2.23522 -0.00055 0.00000 0.11849 0.11853 2.35375 D86 0.18842 -0.00023 0.00000 0.12334 0.12342 0.31184 Item Value Threshold Converged? Maximum Force 0.007550 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.241858 0.001800 NO RMS Displacement 0.065840 0.001200 NO Predicted change in Energy=-1.053587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.917778 -0.074117 -0.504961 2 6 0 -0.295718 0.614468 0.982233 3 1 0 0.023371 1.232490 1.789025 4 6 0 -0.243230 -0.733647 0.925143 5 1 0 0.184329 -1.379923 1.655530 6 6 0 -1.351619 -1.214133 0.065499 7 6 0 -1.375213 1.076426 0.080789 8 8 0 -1.680918 -2.314916 -0.245244 9 8 0 -1.832153 2.159103 -0.108479 10 6 0 1.318709 1.432608 -0.362593 11 6 0 0.895032 0.797797 -1.510601 12 6 0 0.961517 -0.595845 -1.553514 13 6 0 1.397570 -1.284727 -0.436801 14 1 0 1.139856 2.484920 -0.247640 15 1 0 0.357998 1.328321 -2.272952 16 1 0 0.509541 -1.122245 -2.371833 17 1 0 1.298600 -2.354137 -0.426456 18 6 0 2.489431 0.847087 0.415710 19 1 0 2.584603 1.296171 1.395140 20 1 0 3.381156 1.111182 -0.144003 21 6 0 2.417401 -0.695557 0.527863 22 1 0 2.166826 -0.975283 1.542632 23 1 0 3.390002 -1.126688 0.316610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305856 0.000000 3 H 3.276835 1.065214 0.000000 4 C 2.298758 1.350344 2.164039 0.000000 5 H 3.285073 2.159021 2.620769 1.064869 0.000000 6 C 1.394846 2.301980 3.293494 1.482694 2.216940 7 C 1.400439 1.480309 2.213246 2.295796 3.308418 8 O 2.268201 3.465078 4.430230 2.436629 2.822463 9 O 2.269758 2.436428 2.811067 3.458475 4.438765 10 C 3.572861 2.254836 2.519406 2.964891 3.642797 11 C 3.111823 2.768703 3.440390 3.094157 3.907934 12 C 3.108376 3.078232 3.923709 2.759374 3.393636 13 C 3.530121 2.913388 3.630304 2.202455 2.420510 14 H 3.995498 2.659332 2.638773 3.694255 4.412720 15 H 3.204962 3.396051 4.076863 3.852401 4.774695 16 H 3.236613 3.861914 4.805609 3.404075 4.048681 17 H 3.943316 3.652243 4.404369 2.613437 2.554479 18 C 4.595622 2.851687 2.848857 3.197762 3.436601 19 H 5.075383 2.988556 2.592125 3.512506 3.604247 20 H 5.441867 3.877439 3.876343 4.205074 4.434369 21 C 4.499632 3.046906 3.322541 2.690398 2.593569 22 H 4.657115 2.984205 3.086968 2.499610 2.026518 23 H 5.473154 4.130281 4.366685 3.704750 3.483271 6 7 8 9 10 6 C 0.000000 7 C 2.290732 0.000000 8 O 1.190261 3.420666 0.000000 9 O 3.411730 1.190296 4.478663 0.000000 10 C 3.784066 2.753301 4.801611 3.243501 0.000000 11 C 3.402851 2.786426 4.233867 3.355092 1.378553 12 C 2.890343 3.305714 3.413098 4.181203 2.379181 13 C 2.795592 3.678488 3.251934 4.732745 2.719492 14 H 4.470849 2.901256 5.567332 2.993052 1.073575 15 H 3.854246 2.933866 4.641331 3.189343 2.140867 16 H 3.068053 3.794972 3.277645 4.623154 3.349489 17 H 2.926652 4.378965 2.985281 5.502005 3.787337 18 C 4.373208 3.885903 5.275124 4.546675 1.522886 19 H 4.854217 4.178032 5.824558 4.744814 2.170421 20 H 5.277323 4.761804 6.113345 5.317705 2.098757 21 C 3.832521 4.209955 4.473950 5.158752 2.555215 22 H 3.823405 4.346554 4.449297 5.342506 3.185455 23 H 4.749071 5.255150 5.238492 6.184499 3.361781 11 12 13 14 15 11 C 0.000000 12 C 1.395886 0.000000 13 C 2.396351 1.382660 0.000000 14 H 2.121649 3.350854 3.783178 0.000000 15 H 1.072865 2.141083 3.358598 2.459860 0.000000 16 H 2.139366 1.072859 2.135263 4.233336 2.457237 17 H 3.357517 2.115532 1.074030 4.844961 4.225491 18 C 2.501042 2.880003 2.542355 2.223484 3.464606 19 H 3.397993 3.861177 3.380250 2.489808 4.291119 20 H 2.854227 3.279529 3.124216 2.630840 3.703924 21 C 2.950093 2.541982 1.522417 3.514108 4.022659 22 H 3.752799 3.344078 2.146081 4.028987 4.810106 23 H 3.642419 3.110739 2.135975 4.292464 4.682515 16 17 18 19 20 16 H 0.000000 17 H 2.434063 0.000000 18 C 3.945711 3.517835 0.000000 19 H 4.934036 4.277472 1.081673 0.000000 20 H 4.265864 4.052809 1.085448 1.742893 0.000000 21 C 3.497175 2.216603 1.548392 2.178785 2.155118 22 H 4.253378 2.555849 2.166809 2.314259 2.944940 23 H 3.940153 2.536285 2.171782 2.771667 2.284799 21 22 23 21 C 0.000000 22 H 1.082030 0.000000 23 H 1.084645 1.738451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.021883 0.070511 0.336787 2 6 0 0.315042 0.645475 -1.103033 3 1 0 -0.069640 1.242345 -1.897041 4 6 0 0.362919 -0.703120 -1.053761 5 1 0 -0.035324 -1.375456 -1.777163 6 6 0 1.525834 -1.105177 -0.226498 7 6 0 1.381256 1.180988 -0.226832 8 8 0 1.942933 -2.180335 0.068093 9 8 0 1.762545 2.293335 -0.042152 10 6 0 -1.318857 1.336406 0.288826 11 6 0 -0.819661 0.728804 1.421094 12 6 0 -0.782780 -0.666152 1.456250 13 6 0 -1.196578 -1.379721 0.346592 14 1 0 -1.220625 2.399551 0.176417 15 1 0 -0.302957 1.293577 2.172818 16 1 0 -0.272018 -1.161955 2.258950 17 1 0 -1.019887 -2.438925 0.326412 18 6 0 -2.463723 0.670372 -0.462747 19 1 0 -2.617359 1.116029 -1.436299 20 1 0 -3.357290 0.865604 0.121735 21 6 0 -2.281934 -0.862266 -0.587214 22 1 0 -2.038449 -1.117907 -1.610030 23 1 0 -3.214440 -1.364614 -0.353689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394057 0.8962095 0.6749477 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 825.2763016778 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.020657 -0.000581 -0.013948 Ang= 2.86 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) = -605.605353818 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 8 0.003791238 0.002018320 0.002939571 2 6 0.001182878 0.022434459 -0.001976490 3 1 0.003775373 0.001757489 -0.001789639 4 6 -0.005536266 -0.022691263 0.004191087 5 1 -0.003220776 -0.000426021 0.000421975 6 6 0.012803690 0.001712154 -0.016377849 7 6 -0.014069535 -0.003803526 0.011566801 8 8 -0.005781903 -0.002934720 0.005093485 9 8 0.002828410 0.003522535 -0.004434824 10 6 -0.001439910 -0.002489250 -0.004272055 11 6 0.005099379 -0.001036300 0.005818776 12 6 0.009165632 -0.002278013 0.004275930 13 6 -0.004523120 0.002976427 -0.006362032 14 1 -0.001039401 -0.000045094 0.000331794 15 1 -0.000652050 0.000496019 0.002096604 16 1 -0.001510324 -0.000754161 0.002448278 17 1 -0.000790660 -0.000204194 0.000734957 18 6 0.000123882 0.001389071 -0.002989097 19 1 -0.001870123 0.001022849 -0.000531012 20 1 0.000184350 0.001181004 0.000275829 21 6 -0.001822880 -0.000522187 0.001764019 22 1 0.003655557 -0.002377646 -0.001003558 23 1 -0.000353440 0.001052047 -0.002222551 ------------------------------------------------------------------- Cartesian Forces: Max 0.022691263 RMS 0.005836679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019330044 RMS 0.002486957 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 --- -0.07815 -0.00137 0.00412 0.00991 0.01282 Eigenvalues --- 0.01487 0.01625 0.01751 0.01941 0.02336 Eigenvalues --- 0.02659 0.03212 0.03434 0.03814 0.04107 Eigenvalues --- 0.04440 0.04909 0.05129 0.05685 0.06297 Eigenvalues --- 0.06959 0.07148 0.07384 0.07938 0.08158 Eigenvalues --- 0.08352 0.09141 0.09794 0.10630 0.10792 Eigenvalues --- 0.11106 0.12694 0.12940 0.14454 0.15611 Eigenvalues --- 0.15805 0.19311 0.19965 0.22696 0.24829 Eigenvalues --- 0.25653 0.26669 0.27523 0.28605 0.29395 Eigenvalues --- 0.30219 0.35497 0.35510 0.35778 0.35787 Eigenvalues --- 0.35802 0.35804 0.36021 0.36024 0.36283 Eigenvalues --- 0.37065 0.37108 0.39423 0.41493 0.58065 Eigenvalues --- 0.65083 1.10355 1.149191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.66000 0.55719 -0.16762 0.12240 -0.11404 D8 D48 D55 D6 D68 1 -0.10605 -0.10407 0.10302 0.10188 0.10115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07601 0.03134 -0.00157 -0.07815 2 R2 0.07573 0.04078 0.00057 -0.00137 3 R3 0.00100 -0.00466 -0.00036 0.00412 4 R4 -0.00005 -0.16762 0.00046 0.00991 5 R5 -0.00059 -0.00838 -0.00025 0.01282 6 R6 -0.49266 0.66000 -0.00071 0.01487 7 R7 0.00102 -0.00333 0.00300 0.01625 8 R8 -0.00107 -0.00354 -0.00489 0.01751 9 R9 -0.42185 0.55719 0.00438 0.01941 10 R10 -0.00005 0.00875 -0.00007 0.02336 11 R11 -0.00006 0.00903 -0.00069 0.02659 12 R12 0.00369 -0.10101 0.00176 0.03212 13 R13 0.00037 -0.00120 0.00087 0.03434 14 R14 -0.00027 -0.00367 0.00841 0.03814 15 R15 -0.10385 0.12240 0.00907 0.04107 16 R16 -0.00011 0.00249 -0.00002 0.04440 17 R17 0.00850 -0.09696 -0.00296 0.04909 18 R18 -0.00011 0.00178 0.00037 0.05129 19 R19 0.00034 -0.00249 -0.00073 0.05685 20 R20 0.00821 -0.00180 0.00111 0.06297 21 R21 0.00014 -0.00021 0.00016 0.06959 22 R22 -0.00023 0.00084 -0.00073 0.07148 23 R23 -0.10211 0.02537 -0.00328 0.07384 24 R24 0.00012 -0.00031 0.00229 0.07938 25 R25 -0.00018 0.00061 0.00021 0.08158 26 A1 0.05076 -0.03522 0.00115 0.08352 27 A2 0.06816 0.00435 -0.00008 0.09141 28 A3 -0.15069 0.00661 0.00298 0.09794 29 A4 0.02101 -0.04183 0.00040 0.10630 30 A5 0.03773 0.03256 -0.00116 0.10792 31 A6 0.01011 -0.01435 0.00111 0.11106 32 A7 0.04925 -0.04229 0.00457 0.12694 33 A8 0.07637 -0.00192 -0.00030 0.12940 34 A9 0.03832 0.03393 -0.00023 0.14454 35 A10 0.06771 -0.01517 -0.00049 0.15611 36 A11 -0.16139 0.00834 -0.00145 0.15805 37 A12 -0.00890 -0.04032 0.00235 0.19311 38 A13 0.02765 -0.03593 0.00213 0.19965 39 A14 -0.08423 -0.01307 -0.00396 0.22696 40 A15 0.06615 0.01942 0.00100 0.24829 41 A16 0.00454 -0.00687 -0.00208 0.25653 42 A17 -0.07817 -0.01369 -0.00228 0.26669 43 A18 0.07286 0.01582 0.00745 0.27523 44 A19 0.01527 -0.00333 -0.00213 0.28605 45 A20 0.01162 -0.04026 -0.00062 0.29395 46 A21 0.01746 0.00292 -0.00102 0.30219 47 A22 0.00239 -0.05622 -0.00009 0.35497 48 A23 0.02120 0.01593 0.00054 0.35510 49 A24 -0.06534 0.02851 0.00070 0.35778 50 A25 0.02936 -0.00336 -0.00080 0.35787 51 A26 0.02536 0.01492 -0.00073 0.35802 52 A27 -0.00557 0.00313 0.00036 0.35804 53 A28 -0.02062 -0.01943 0.00027 0.36021 54 A29 0.02992 0.01204 0.00017 0.36024 55 A30 -0.02298 -0.01865 -0.00229 0.36283 56 A31 -0.00753 0.00388 0.00270 0.37065 57 A32 -0.02208 -0.01383 0.00009 0.37108 58 A33 0.07221 -0.04260 -0.02019 0.39423 59 A34 -0.01139 -0.03203 0.01130 0.41493 60 A35 0.02581 0.01553 -0.00120 0.58065 61 A36 -0.07657 0.01548 0.00574 0.65083 62 A37 0.03604 0.00126 0.00012 1.10355 63 A38 -0.00219 0.00442 0.00557 1.14919 64 A39 0.00190 -0.01714 0.000001000.00000 65 A40 0.02054 0.01774 0.000001000.00000 66 A41 0.00016 -0.00618 0.000001000.00000 67 A42 -0.01717 0.00843 0.000001000.00000 68 A43 -0.00335 -0.01028 0.000001000.00000 69 A44 0.02845 0.00935 0.000001000.00000 70 A45 -0.00204 0.00534 0.000001000.00000 71 A46 -0.00383 -0.01203 0.000001000.00000 72 A47 -0.01829 0.01423 0.000001000.00000 73 A48 -0.00722 -0.01093 0.000001000.00000 74 A49 0.00175 -0.00693 0.000001000.00000 75 D1 -0.24079 0.03559 0.000001000.00000 76 D2 -0.12882 0.04074 0.000001000.00000 77 D3 0.24468 -0.03551 0.000001000.00000 78 D4 0.13010 -0.02126 0.000001000.00000 79 D5 0.00549 0.00179 0.000001000.00000 80 D6 -0.15026 0.10188 0.000001000.00000 81 D7 -0.07440 0.06872 0.000001000.00000 82 D8 0.15449 -0.10605 0.000001000.00000 83 D9 -0.00126 -0.00596 0.000001000.00000 84 D10 0.07460 -0.03913 0.000001000.00000 85 D11 0.08096 -0.06556 0.000001000.00000 86 D12 -0.07479 0.03454 0.000001000.00000 87 D13 0.00107 0.00137 0.000001000.00000 88 D14 -0.07067 -0.07488 0.000001000.00000 89 D15 0.06160 -0.08981 0.000001000.00000 90 D16 -0.14691 0.02285 0.000001000.00000 91 D17 -0.01464 0.00792 0.000001000.00000 92 D18 -0.11160 -0.00255 0.000001000.00000 93 D19 0.02067 -0.01748 0.000001000.00000 94 D20 0.04851 -0.01729 0.000001000.00000 95 D21 0.07786 -0.01095 0.000001000.00000 96 D22 0.11275 -0.02828 0.000001000.00000 97 D23 -0.03856 0.00095 0.000001000.00000 98 D24 -0.00920 0.00729 0.000001000.00000 99 D25 0.02568 -0.01004 0.000001000.00000 100 D26 -0.09833 -0.01595 0.000001000.00000 101 D27 -0.06898 -0.00960 0.000001000.00000 102 D28 -0.03409 -0.02694 0.000001000.00000 103 D29 0.14139 -0.01425 0.000001000.00000 104 D30 0.02058 -0.01770 0.000001000.00000 105 D31 0.06346 0.07485 0.000001000.00000 106 D32 -0.05735 0.07141 0.000001000.00000 107 D33 0.04669 0.00810 0.000001000.00000 108 D34 -0.07412 0.00466 0.000001000.00000 109 D35 0.04682 -0.00544 0.000001000.00000 110 D36 0.00660 -0.00624 0.000001000.00000 111 D37 -0.03514 0.00329 0.000001000.00000 112 D38 -0.04616 0.01540 0.000001000.00000 113 D39 -0.08638 0.01460 0.000001000.00000 114 D40 -0.12812 0.02413 0.000001000.00000 115 D41 0.11650 0.01322 0.000001000.00000 116 D42 0.07629 0.01242 0.000001000.00000 117 D43 0.03454 0.02195 0.000001000.00000 118 D44 0.03182 -0.02128 0.000001000.00000 119 D45 0.02489 -0.03125 0.000001000.00000 120 D46 -0.00146 -0.00435 0.000001000.00000 121 D47 -0.00839 -0.01432 0.000001000.00000 122 D48 0.02732 -0.10407 0.000001000.00000 123 D49 0.02039 -0.11404 0.000001000.00000 124 D50 -0.00701 0.00078 0.000001000.00000 125 D51 -0.00719 0.01593 0.000001000.00000 126 D52 -0.01562 0.02943 0.000001000.00000 127 D53 -0.00801 0.07436 0.000001000.00000 128 D54 -0.00818 0.08951 0.000001000.00000 129 D55 -0.01662 0.10302 0.000001000.00000 130 D56 0.02132 -0.02748 0.000001000.00000 131 D57 0.02114 -0.01233 0.000001000.00000 132 D58 0.01271 0.00117 0.000001000.00000 133 D59 -0.00199 0.01277 0.000001000.00000 134 D60 -0.00625 -0.00236 0.000001000.00000 135 D61 0.00315 0.01996 0.000001000.00000 136 D62 -0.00111 0.00483 0.000001000.00000 137 D63 -0.07688 0.03928 0.000001000.00000 138 D64 0.00253 -0.01444 0.000001000.00000 139 D65 -0.03334 0.08333 0.000001000.00000 140 D66 -0.07086 0.05709 0.000001000.00000 141 D67 0.00855 0.00337 0.000001000.00000 142 D68 -0.02732 0.10115 0.000001000.00000 143 D69 0.07571 -0.03924 0.000001000.00000 144 D70 0.07023 -0.01117 0.000001000.00000 145 D71 0.06899 -0.02340 0.000001000.00000 146 D72 0.03315 -0.07418 0.000001000.00000 147 D73 0.02767 -0.04611 0.000001000.00000 148 D74 0.02643 -0.05833 0.000001000.00000 149 D75 -0.00340 0.02444 0.000001000.00000 150 D76 -0.00888 0.05251 0.000001000.00000 151 D77 -0.01012 0.04028 0.000001000.00000 152 D78 -0.00610 -0.01331 0.000001000.00000 153 D79 -0.00990 -0.03623 0.000001000.00000 154 D80 0.00295 -0.02979 0.000001000.00000 155 D81 -0.00678 0.01275 0.000001000.00000 156 D82 -0.01059 -0.01017 0.000001000.00000 157 D83 0.00227 -0.00373 0.000001000.00000 158 D84 -0.01838 0.00394 0.000001000.00000 159 D85 -0.02218 -0.01898 0.000001000.00000 160 D86 -0.00933 -0.01253 0.000001000.00000 RFO step: Lambda0=3.158215081D-05 Lambda=-7.91314677D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05541167 RMS(Int)= 0.00664481 Iteration 2 RMS(Cart)= 0.00514884 RMS(Int)= 0.00201372 Iteration 3 RMS(Cart)= 0.00006271 RMS(Int)= 0.00201227 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00201227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 0.00122 0.00000 0.00862 0.00871 2.64458 R2 2.64645 -0.00048 0.00000 0.00743 0.00850 2.65495 R3 2.01296 0.00080 0.00000 0.00376 0.00376 2.01673 R4 2.55178 0.01933 0.00000 0.06375 0.06356 2.61534 R5 2.79738 0.00057 0.00000 0.01356 0.01422 2.81160 R6 4.26102 -0.00089 0.00000 0.08430 0.08416 4.34518 R7 2.01231 -0.00075 0.00000 -0.00132 -0.00132 2.01099 R8 2.80189 -0.00081 0.00000 0.00997 0.00888 2.81077 R9 4.16204 0.00200 0.00000 0.06451 0.06496 4.22700 R10 2.24927 0.00298 0.00000 0.00160 0.00160 2.25087 R11 2.24933 0.00282 0.00000 0.00168 0.00168 2.25101 R12 2.60509 -0.00757 0.00000 -0.05567 -0.05573 2.54935 R13 2.02876 0.00016 0.00000 -0.00008 -0.00008 2.02868 R14 2.87784 -0.00266 0.00000 -0.00727 -0.00741 2.87043 R15 2.63784 -0.00003 0.00000 0.02349 0.02356 2.66140 R16 2.02742 -0.00092 0.00000 -0.00318 -0.00318 2.02424 R17 2.61285 -0.00955 0.00000 -0.05031 -0.05014 2.56271 R18 2.02741 -0.00086 0.00000 -0.00275 -0.00275 2.02466 R19 2.02962 0.00028 0.00000 0.00033 0.00033 2.02995 R20 2.87695 0.00095 0.00000 0.00060 0.00029 2.87724 R21 2.04407 -0.00022 0.00000 -0.00045 -0.00045 2.04362 R22 2.05120 0.00030 0.00000 0.00164 0.00164 2.05284 R23 2.92604 0.00417 0.00000 0.01943 0.01881 2.94485 R24 2.04474 -0.00117 0.00000 -0.00297 -0.00297 2.04177 R25 2.04968 -0.00030 0.00000 -0.00077 -0.00077 2.04891 A1 1.92107 0.00621 0.00000 0.01508 0.02080 1.94186 A2 2.21380 0.00197 0.00000 0.01772 0.01694 2.23075 A3 2.09279 -0.00006 0.00000 -0.02392 -0.02477 2.06802 A4 1.59754 -0.00059 0.00000 -0.00073 -0.00004 1.59749 A5 1.89036 -0.00216 0.00000 -0.00934 -0.00815 1.88222 A6 1.88514 -0.00193 0.00000 -0.00622 -0.00658 1.87856 A7 1.61651 0.00340 0.00000 0.04243 0.04205 1.65856 A8 2.20497 0.00086 0.00000 0.00559 0.00533 2.21030 A9 1.89545 -0.00114 0.00000 0.00053 0.00016 1.89561 A10 1.88063 -0.00232 0.00000 -0.01850 -0.01844 1.86219 A11 2.09572 0.00078 0.00000 0.00949 0.00932 2.10504 A12 1.54396 0.00105 0.00000 0.02030 0.02048 1.56444 A13 1.68837 0.00019 0.00000 -0.04103 -0.04129 1.64709 A14 1.85010 -0.00142 0.00000 0.00352 -0.00228 1.84782 A15 2.13743 0.00081 0.00000 0.00604 -0.00245 2.13498 A16 2.28880 0.00122 0.00000 0.01558 0.00689 2.29569 A17 1.85547 -0.00111 0.00000 0.00315 -0.00339 1.85208 A18 2.13181 0.00117 0.00000 0.00508 -0.00797 2.12384 A19 2.29245 0.00033 0.00000 0.01313 -0.00011 2.29234 A20 1.68056 -0.00039 0.00000 -0.01718 -0.01686 1.66370 A21 1.74417 -0.00232 0.00000 0.01258 0.01302 1.75719 A22 1.67709 0.00340 0.00000 0.05159 0.05133 1.72843 A23 2.08213 0.00160 0.00000 0.01655 0.01634 2.09846 A24 2.07695 -0.00283 0.00000 -0.02987 -0.03009 2.04686 A25 2.03780 0.00091 0.00000 -0.00727 -0.00809 2.02971 A26 2.06090 0.00250 0.00000 0.00122 0.00001 2.06091 A27 2.11516 -0.00275 0.00000 -0.00433 -0.00445 2.11070 A28 2.08943 0.00021 0.00000 0.01313 0.01305 2.10248 A29 2.08016 0.00223 0.00000 0.01463 0.01421 2.09437 A30 2.08661 0.00036 0.00000 0.00357 0.00385 2.09046 A31 2.09953 -0.00275 0.00000 -0.01693 -0.01677 2.08276 A32 1.71108 -0.00046 0.00000 0.00653 0.00688 1.71796 A33 1.74622 -0.00130 0.00000 0.01509 0.01526 1.76148 A34 1.58119 0.00291 0.00000 0.00443 0.00393 1.58512 A35 2.06554 0.00076 0.00000 -0.01214 -0.01218 2.05335 A36 2.12964 -0.00253 0.00000 -0.00876 -0.00919 2.12046 A37 2.02746 0.00131 0.00000 0.01157 0.01167 2.03914 A38 1.95064 -0.00117 0.00000 0.00051 0.00120 1.95184 A39 1.84883 -0.00081 0.00000 -0.02616 -0.02558 1.82326 A40 1.96526 0.00057 0.00000 0.00206 -0.00043 1.96482 A41 1.86880 0.00014 0.00000 -0.00019 -0.00066 1.86814 A42 1.93065 0.00109 0.00000 0.02125 0.02169 1.95234 A43 1.89438 0.00011 0.00000 0.00015 0.00093 1.89531 A44 1.95070 -0.00090 0.00000 -0.01872 -0.02060 1.93010 A45 1.91673 0.00059 0.00000 0.00103 0.00168 1.91841 A46 1.90016 -0.00027 0.00000 0.00728 0.00787 1.90803 A47 1.91374 0.00140 0.00000 0.01548 0.01562 1.92936 A48 1.91791 -0.00021 0.00000 0.00375 0.00473 1.92265 A49 1.86247 -0.00061 0.00000 -0.00836 -0.00871 1.85376 D1 -0.14837 0.00122 0.00000 0.06212 0.06261 -0.08576 D2 3.10590 -0.00384 0.00000 -0.14476 -0.14296 2.96294 D3 0.10545 0.00078 0.00000 -0.00617 -0.00587 0.09958 D4 -2.95627 -0.00377 0.00000 -0.25295 -0.25097 3.07595 D5 -0.07392 0.00168 0.00000 0.01298 0.01298 -0.06093 D6 2.62581 0.00300 0.00000 0.05253 0.05232 2.67813 D7 -1.84658 0.00176 0.00000 -0.00158 -0.00165 -1.84823 D8 -2.77418 0.00251 0.00000 0.05796 0.05794 -2.71624 D9 -0.07445 0.00383 0.00000 0.09751 0.09727 0.02282 D10 1.73635 0.00259 0.00000 0.04340 0.04330 1.77965 D11 1.77934 0.00027 0.00000 0.01639 0.01653 1.79587 D12 -1.80412 0.00159 0.00000 0.05595 0.05587 -1.74825 D13 0.00668 0.00036 0.00000 0.00183 0.00189 0.00858 D14 -2.75160 -0.00267 0.00000 -0.02948 -0.03001 -2.78161 D15 0.29989 0.00251 0.00000 0.24834 0.24761 0.54750 D16 -0.01538 -0.00277 0.00000 -0.05874 -0.05817 -0.07355 D17 3.03611 0.00240 0.00000 0.21908 0.21945 -3.02763 D18 1.90357 -0.00394 0.00000 -0.05131 -0.05111 1.85246 D19 -1.32813 0.00123 0.00000 0.22651 0.22651 -1.10162 D20 -3.02637 -0.00100 0.00000 0.02110 0.02081 -3.00556 D21 -0.90978 0.00001 0.00000 0.03664 0.03620 -0.87358 D22 1.15979 0.00133 0.00000 0.04511 0.04541 1.20520 D23 0.99228 -0.00230 0.00000 0.00392 0.00430 0.99658 D24 3.10886 -0.00129 0.00000 0.01946 0.01969 3.12856 D25 -1.10475 0.00003 0.00000 0.02793 0.02891 -1.07584 D26 -0.93135 -0.00091 0.00000 -0.00050 -0.00121 -0.93256 D27 1.18523 0.00011 0.00000 0.01504 0.01418 1.19941 D28 -3.02838 0.00142 0.00000 0.02351 0.02339 -3.00499 D29 0.13791 -0.00379 0.00000 -0.10172 -0.10154 0.03638 D30 -3.12998 0.00183 0.00000 0.12919 0.12967 -3.00030 D31 2.87009 -0.00250 0.00000 -0.06604 -0.06600 2.80409 D32 -0.39781 0.00312 0.00000 0.16487 0.16521 -0.23259 D33 -1.80512 -0.00105 0.00000 -0.06504 -0.06536 -1.87047 D34 1.21018 0.00457 0.00000 0.16587 0.16585 1.37603 D35 -0.98908 0.00104 0.00000 0.00872 0.00854 -0.98054 D36 -3.09741 0.00073 0.00000 0.01550 0.01508 -3.08233 D37 1.14855 -0.00107 0.00000 0.00127 0.00064 1.14919 D38 3.06248 0.00021 0.00000 -0.00111 -0.00087 3.06161 D39 0.95415 -0.00011 0.00000 0.00568 0.00567 0.95982 D40 -1.08307 -0.00190 0.00000 -0.00856 -0.00877 -1.09184 D41 0.96619 -0.00071 0.00000 -0.01159 -0.01079 0.95540 D42 -1.14214 -0.00103 0.00000 -0.00481 -0.00426 -1.14640 D43 3.10382 -0.00282 0.00000 -0.01905 -0.01870 3.08512 D44 -1.14606 -0.00236 0.00000 -0.04074 -0.04049 -1.18655 D45 1.79385 -0.00253 0.00000 0.01716 0.01735 1.81120 D46 -2.98076 0.00019 0.00000 -0.04945 -0.04969 -3.03045 D47 -0.04084 0.00002 0.00000 0.00845 0.00814 -0.03270 D48 0.60890 0.00076 0.00000 0.00281 0.00272 0.61162 D49 -2.73437 0.00059 0.00000 0.06071 0.06055 -2.67381 D50 -1.16359 0.00028 0.00000 -0.11826 -0.11868 -1.28226 D51 3.09017 0.00120 0.00000 -0.10297 -0.10375 2.98641 D52 1.02214 0.00126 0.00000 -0.08785 -0.08888 0.93326 D53 -2.92056 -0.00064 0.00000 -0.12206 -0.12126 -3.04182 D54 1.33319 0.00027 0.00000 -0.10676 -0.10634 1.22685 D55 -0.73484 0.00033 0.00000 -0.09165 -0.09146 -0.82630 D56 0.65792 -0.00030 0.00000 -0.07733 -0.07742 0.58050 D57 -1.37151 0.00061 0.00000 -0.06204 -0.06249 -1.43401 D58 2.84365 0.00067 0.00000 -0.04692 -0.04762 2.79603 D59 0.04189 0.00037 0.00000 0.04981 0.05001 0.09191 D60 2.98773 -0.00089 0.00000 0.05517 0.05570 3.04343 D61 -2.90109 0.00090 0.00000 -0.00515 -0.00546 -2.90655 D62 0.04474 -0.00036 0.00000 0.00021 0.00023 0.04497 D63 1.12533 0.00146 0.00000 -0.01154 -0.01139 1.11394 D64 2.97624 -0.00011 0.00000 0.00646 0.00687 2.98310 D65 -0.54632 -0.00120 0.00000 -0.01925 -0.01854 -0.56486 D66 -1.81902 0.00237 0.00000 -0.01933 -0.01940 -1.83842 D67 0.03188 0.00080 0.00000 -0.00132 -0.00114 0.03074 D68 2.79252 -0.00029 0.00000 -0.02703 -0.02655 2.76597 D69 -1.38265 -0.00034 0.00000 -0.08191 -0.08118 -1.46383 D70 0.74532 0.00125 0.00000 -0.07415 -0.07407 0.67125 D71 2.77867 0.00069 0.00000 -0.07945 -0.07909 2.69958 D72 0.36041 0.00067 0.00000 -0.07239 -0.07169 0.28872 D73 2.48839 0.00226 0.00000 -0.06463 -0.06459 2.42380 D74 -1.76145 0.00170 0.00000 -0.06994 -0.06960 -1.83106 D75 3.12881 -0.00049 0.00000 -0.10232 -0.10173 3.02708 D76 -1.02639 0.00110 0.00000 -0.09456 -0.09463 -1.12103 D77 1.00695 0.00054 0.00000 -0.09986 -0.09964 0.90731 D78 0.24139 -0.00001 0.00000 0.11582 0.11561 0.35700 D79 -1.88831 -0.00112 0.00000 0.11634 0.11665 -1.77166 D80 2.35297 -0.00108 0.00000 0.11519 0.11514 2.46812 D81 2.43796 -0.00027 0.00000 0.13476 0.13429 2.57225 D82 0.30826 -0.00138 0.00000 0.13528 0.13533 0.44360 D83 -1.73364 -0.00134 0.00000 0.13413 0.13383 -1.59981 D84 -1.79974 0.00058 0.00000 0.14675 0.14667 -1.65307 D85 2.35375 -0.00053 0.00000 0.14726 0.14771 2.50146 D86 0.31184 -0.00049 0.00000 0.14612 0.14620 0.45805 Item Value Threshold Converged? Maximum Force 0.019330 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.296474 0.001800 NO RMS Displacement 0.056084 0.001200 NO Predicted change in Energy=-5.394444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.954239 -0.089065 -0.485296 2 6 0 -0.336712 0.609569 1.012542 3 1 0 -0.032316 1.236916 1.820445 4 6 0 -0.279386 -0.771448 0.942502 5 1 0 0.129787 -1.427982 1.673253 6 6 0 -1.334320 -1.243450 0.006197 7 6 0 -1.455853 1.064036 0.143847 8 8 0 -1.726150 -2.337406 -0.255472 9 8 0 -1.807329 2.155092 -0.180166 10 6 0 1.322395 1.445194 -0.342521 11 6 0 0.894068 0.825335 -1.461571 12 6 0 0.994302 -0.578158 -1.521730 13 6 0 1.409234 -1.275477 -0.435149 14 1 0 1.169416 2.500302 -0.216759 15 1 0 0.371375 1.365669 -2.224633 16 1 0 0.580611 -1.105774 -2.357425 17 1 0 1.330729 -2.346234 -0.470196 18 6 0 2.528887 0.851312 0.363835 19 1 0 2.735539 1.354305 1.298606 20 1 0 3.362376 1.059933 -0.300890 21 6 0 2.414561 -0.691865 0.548177 22 1 0 2.121771 -0.932193 1.560061 23 1 0 3.380570 -1.159255 0.393444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.312575 0.000000 3 H 3.281532 1.067206 0.000000 4 C 2.304210 1.383979 2.205754 0.000000 5 H 3.285604 2.192208 2.673878 1.064170 0.000000 6 C 1.399453 2.332731 3.337503 1.487394 2.226373 7 C 1.404938 1.487834 2.206202 2.321837 3.326183 8 O 2.271537 3.496149 4.467022 2.445504 2.826930 9 O 2.269566 2.444158 2.827748 3.487066 4.475042 10 C 3.620865 2.299369 2.560672 3.021670 3.706859 11 C 3.146759 2.771752 3.434999 3.115490 3.935567 12 C 3.163432 3.099166 3.939362 2.780662 3.417237 13 C 3.566937 2.949159 3.671225 2.236830 2.470952 14 H 4.066221 2.711913 2.681511 3.761284 4.481561 15 H 3.248080 3.398879 4.067210 3.875758 4.801704 16 H 3.311197 3.891088 4.828921 3.426498 4.068590 17 H 3.985731 3.703464 4.465859 2.658597 2.622942 18 C 4.658728 2.948036 2.971560 3.294632 3.558854 19 H 5.221076 3.174143 2.819063 3.706131 3.830329 20 H 5.442481 3.951099 4.006909 4.261738 4.531732 21 C 4.529663 3.078777 3.365423 2.723817 2.651011 22 H 4.637694 2.953125 3.068050 2.484507 2.055875 23 H 5.511595 4.162957 4.407467 3.721175 3.503958 6 7 8 9 10 6 C 0.000000 7 C 2.314781 0.000000 8 O 1.191109 3.435451 0.000000 9 O 3.436358 1.191185 4.493862 0.000000 10 C 3.795860 2.846137 4.858937 3.213330 0.000000 11 C 3.376379 2.855954 4.280555 3.272278 1.349060 12 C 2.863504 3.387360 3.478393 4.137583 2.364770 13 C 2.779012 3.743967 3.315209 4.709576 2.723633 14 H 4.509333 3.014122 5.638193 2.996919 1.073532 15 H 3.833210 3.006566 4.689346 3.090273 2.110239 16 H 3.045099 3.887367 3.355036 4.590857 3.334295 17 H 2.923281 4.446575 3.064423 5.494858 3.793587 18 C 4.409116 3.996473 5.353205 4.560543 1.518966 19 H 4.998240 4.357234 5.995878 4.844138 2.167610 20 H 5.240118 4.838713 6.118584 5.285812 2.076460 21 C 3.827807 4.269284 4.527598 5.143929 2.559921 22 H 3.802097 4.334742 4.480767 5.291271 3.148141 23 H 4.731516 5.328819 5.280883 6.182898 3.400130 11 12 13 14 15 11 C 0.000000 12 C 1.408354 0.000000 13 C 2.394233 1.356127 0.000000 14 H 2.104968 3.348213 3.789685 0.000000 15 H 1.071182 2.158836 3.354855 2.440455 0.000000 16 H 2.151742 1.071403 2.100134 4.234729 2.483836 17 H 3.351470 2.084466 1.074203 4.855838 4.216234 18 C 2.450595 2.820229 2.532830 2.214592 3.408751 19 H 3.359971 3.836746 3.417710 2.462190 4.242948 20 H 2.737656 3.127550 3.047446 2.625036 3.569362 21 C 2.941579 2.512884 1.522569 3.510761 4.012048 22 H 3.704918 3.300601 2.146256 3.980715 4.761088 23 H 3.682712 3.114457 2.141550 4.319017 4.720680 16 17 18 19 20 16 H 0.000000 17 H 2.379717 0.000000 18 C 3.877012 3.515038 0.000000 19 H 4.905331 4.335452 1.081436 0.000000 20 H 4.081402 3.969664 1.086318 1.742977 0.000000 21 C 3.460812 2.224571 1.558347 2.202948 2.165193 22 H 4.213313 2.597538 2.185770 2.381836 2.995130 23 H 3.925546 2.521239 2.183717 2.748339 2.325344 21 22 23 21 C 0.000000 22 H 1.080459 0.000000 23 H 1.084237 1.731222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.047861 0.114505 0.325971 2 6 0 0.337379 0.641999 -1.138271 3 1 0 -0.044341 1.230999 -1.942197 4 6 0 0.416157 -0.737519 -1.060023 5 1 0 0.056711 -1.435919 -1.778001 6 6 0 1.532409 -1.098120 -0.145536 7 6 0 1.425949 1.209215 -0.297479 8 8 0 2.034427 -2.146954 0.112660 9 8 0 1.676754 2.331543 0.013000 10 6 0 -1.364769 1.322327 0.249873 11 6 0 -0.853589 0.755051 1.362013 12 6 0 -0.815539 -0.651075 1.431470 13 6 0 -1.184611 -1.393185 0.358092 14 1 0 -1.317914 2.386370 0.115383 15 1 0 -0.369178 1.349056 2.110301 16 1 0 -0.334150 -1.130006 2.260200 17 1 0 -1.001618 -2.450982 0.396719 18 6 0 -2.523113 0.609046 -0.425942 19 1 0 -2.798289 1.082859 -1.358296 20 1 0 -3.358048 0.740537 0.256465 21 6 0 -2.263394 -0.917027 -0.605089 22 1 0 -1.971050 -1.135069 -1.622136 23 1 0 -3.175729 -1.474872 -0.426138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378472 0.8823333 0.6630227 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 821.5923962306 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= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.006146 0.004210 -0.011177 Ang= 1.54 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) = -605.601295711 A.U. after 16 cycles NFock= 16 Conv=0.41D-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 8 0.003421398 0.001156241 0.002345917 2 6 -0.011251407 -0.016529751 0.007230054 3 1 0.005934628 -0.002133624 -0.001198643 4 6 -0.005036080 0.017448072 -0.002937008 5 1 0.000131872 -0.001018707 -0.001517170 6 6 -0.011969192 0.010444426 0.015798384 7 6 0.018114167 -0.007679853 -0.024765245 8 8 0.005245512 -0.000676785 -0.004475418 9 8 -0.008193530 0.000575700 0.010245774 10 6 0.008592499 0.009372163 0.009166871 11 6 -0.001582814 -0.012253247 -0.014636015 12 6 -0.001626353 0.010147146 -0.013550953 13 6 0.010139575 -0.007546014 0.004936666 14 1 -0.003434461 -0.000434981 0.000633973 15 1 -0.004126730 -0.001864421 0.001169542 16 1 -0.003911082 0.000717571 0.000218964 17 1 -0.000737677 -0.000554643 0.003569713 18 6 0.000559089 -0.003898741 0.002675706 19 1 -0.001827457 -0.001958892 0.001457074 20 1 0.001243492 -0.000543260 0.002029240 21 6 -0.003199462 0.005376508 0.004555496 22 1 0.003399275 0.000019797 0.000892419 23 1 0.000114738 0.001835296 -0.003845341 ------------------------------------------------------------------- Cartesian Forces: Max 0.024765245 RMS 0.007474033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017710715 RMS 0.003083769 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 --- -0.07869 0.00094 0.00486 0.01011 0.01289 Eigenvalues --- 0.01500 0.01701 0.01927 0.01983 0.02332 Eigenvalues --- 0.02671 0.03289 0.03455 0.03964 0.04459 Eigenvalues --- 0.04810 0.05185 0.05206 0.05788 0.06343 Eigenvalues --- 0.06921 0.07027 0.07438 0.07862 0.08010 Eigenvalues --- 0.08391 0.09089 0.09922 0.10684 0.10749 Eigenvalues --- 0.11101 0.12590 0.12913 0.14551 0.15710 Eigenvalues --- 0.15895 0.19291 0.19834 0.22632 0.24693 Eigenvalues --- 0.25500 0.26573 0.27503 0.28614 0.29443 Eigenvalues --- 0.30249 0.35500 0.35510 0.35779 0.35787 Eigenvalues --- 0.35803 0.35804 0.36022 0.36024 0.36335 Eigenvalues --- 0.37070 0.37108 0.39753 0.42395 0.58206 Eigenvalues --- 0.65319 1.10355 1.149291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.66318 0.55994 -0.16566 0.12271 -0.10953 D6 D8 R12 D48 D68 1 0.10517 -0.10369 -0.10215 -0.10169 0.10057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07716 0.03169 0.00288 -0.07869 2 R2 0.07961 0.04111 -0.00374 0.00094 3 R3 0.00037 -0.00457 0.00386 0.00486 4 R4 -0.00943 -0.16566 -0.00191 0.01011 5 R5 -0.00003 -0.00785 0.00059 0.01289 6 R6 -0.48172 0.66318 0.00092 0.01500 7 R7 0.00044 -0.00334 -0.00276 0.01701 8 R8 -0.00444 -0.00341 0.00201 0.01927 9 R9 -0.41171 0.55994 -0.00401 0.01983 10 R10 -0.00004 0.00877 0.00049 0.02332 11 R11 -0.00005 0.00907 -0.00052 0.02671 12 R12 0.00000 -0.10215 0.00263 0.03289 13 R13 0.00016 -0.00123 0.00081 0.03455 14 R14 -0.00107 -0.00398 -0.00117 0.03964 15 R15 -0.10299 0.12271 0.00069 0.04459 16 R16 -0.00001 0.00239 -0.00519 0.04810 17 R17 0.00531 -0.09792 0.00636 0.05185 18 R18 -0.00001 0.00176 -0.00615 0.05206 19 R19 0.00014 -0.00247 -0.00667 0.05788 20 R20 0.00763 -0.00208 -0.00544 0.06343 21 R21 0.00007 -0.00022 -0.00226 0.06921 22 R22 -0.00012 0.00087 0.00150 0.07027 23 R23 -0.10505 0.02374 0.00492 0.07438 24 R24 0.00009 -0.00036 0.00040 0.07862 25 R25 -0.00007 0.00060 -0.00148 0.08010 26 A1 0.05557 -0.03553 -0.00217 0.08391 27 A2 0.07197 0.00591 -0.00152 0.09089 28 A3 -0.15614 0.00706 -0.00408 0.09922 29 A4 0.01915 -0.04268 0.00237 0.10684 30 A5 0.04067 0.03344 0.00308 0.10749 31 A6 0.00658 -0.01266 0.00580 0.11101 32 A7 0.04621 -0.04210 0.00444 0.12590 33 A8 0.08213 -0.00248 0.00218 0.12913 34 A9 0.04301 0.03253 -0.00116 0.14551 35 A10 0.06900 -0.01490 -0.00052 0.15710 36 A11 -0.16408 0.00745 0.00090 0.15895 37 A12 -0.01693 -0.03945 -0.00343 0.19291 38 A13 0.02481 -0.03807 -0.00055 0.19834 39 A14 -0.08145 -0.01276 0.00075 0.22632 40 A15 0.07544 0.02154 -0.00075 0.24693 41 A16 0.01762 -0.00924 0.00117 0.25500 42 A17 -0.08461 -0.01403 0.00207 0.26573 43 A18 0.06356 0.01351 -0.00020 0.27503 44 A19 -0.00014 0.00100 -0.00095 0.28614 45 A20 0.01122 -0.04279 0.00304 0.29443 46 A21 0.01248 0.00441 -0.00165 0.30249 47 A22 -0.00141 -0.05497 -0.00165 0.35500 48 A23 0.02276 0.01771 0.00022 0.35510 49 A24 -0.06514 0.03051 -0.00025 0.35779 50 A25 0.03018 -0.00270 -0.00040 0.35787 51 A26 0.02735 0.01420 0.00041 0.35803 52 A27 -0.00575 0.00377 -0.00015 0.35804 53 A28 -0.02281 -0.01877 0.00102 0.36022 54 A29 0.03259 0.01196 0.00052 0.36024 55 A30 -0.02570 -0.01817 0.00778 0.36335 56 A31 -0.00804 0.00364 -0.00143 0.37070 57 A32 -0.02590 -0.01393 0.00069 0.37108 58 A33 0.06979 -0.04094 0.01103 0.39753 59 A34 -0.01489 -0.03290 -0.02531 0.42395 60 A35 0.02761 0.01553 -0.00184 0.58206 61 A36 -0.07633 0.01685 -0.01607 0.65319 62 A37 0.03641 0.00216 -0.00018 1.10355 63 A38 -0.00256 0.00346 -0.00249 1.14929 64 A39 0.00200 -0.01811 0.000001000.00000 65 A40 0.02259 0.01958 0.000001000.00000 66 A41 0.00007 -0.00607 0.000001000.00000 67 A42 -0.01745 0.00812 0.000001000.00000 68 A43 -0.00448 -0.01089 0.000001000.00000 69 A44 0.02934 0.00643 0.000001000.00000 70 A45 -0.00131 0.00612 0.000001000.00000 71 A46 -0.00445 -0.01114 0.000001000.00000 72 A47 -0.01887 0.01428 0.000001000.00000 73 A48 -0.00750 -0.00945 0.000001000.00000 74 A49 0.00153 -0.00705 0.000001000.00000 75 D1 -0.25443 0.03509 0.000001000.00000 76 D2 -0.14007 0.02974 0.000001000.00000 77 D3 0.25358 -0.03696 0.000001000.00000 78 D4 0.13558 -0.03463 0.000001000.00000 79 D5 0.00059 0.00260 0.000001000.00000 80 D6 -0.14372 0.10517 0.000001000.00000 81 D7 -0.07261 0.06866 0.000001000.00000 82 D8 0.14353 -0.10369 0.000001000.00000 83 D9 -0.00079 -0.00113 0.000001000.00000 84 D10 0.07033 -0.03763 0.000001000.00000 85 D11 0.07331 -0.06458 0.000001000.00000 86 D12 -0.07100 0.03798 0.000001000.00000 87 D13 0.00011 0.00148 0.000001000.00000 88 D14 -0.08681 -0.07289 0.000001000.00000 89 D15 0.03999 -0.07695 0.000001000.00000 90 D16 -0.14690 0.02054 0.000001000.00000 91 D17 -0.02009 0.01647 0.000001000.00000 92 D18 -0.11379 -0.00172 0.000001000.00000 93 D19 0.01301 -0.00579 0.000001000.00000 94 D20 0.05112 -0.01502 0.000001000.00000 95 D21 0.08087 -0.00758 0.000001000.00000 96 D22 0.11593 -0.02590 0.000001000.00000 97 D23 -0.03810 0.00130 0.000001000.00000 98 D24 -0.00835 0.00874 0.000001000.00000 99 D25 0.02671 -0.00958 0.000001000.00000 100 D26 -0.10026 -0.01614 0.000001000.00000 101 D27 -0.07051 -0.00869 0.000001000.00000 102 D28 -0.03545 -0.02701 0.000001000.00000 103 D29 0.15122 -0.01810 0.000001000.00000 104 D30 0.01858 -0.01435 0.000001000.00000 105 D31 0.08029 0.07395 0.000001000.00000 106 D32 -0.05235 0.07771 0.000001000.00000 107 D33 0.05908 0.00603 0.000001000.00000 108 D34 -0.07356 0.00979 0.000001000.00000 109 D35 0.04896 -0.00524 0.000001000.00000 110 D36 0.00790 -0.00566 0.000001000.00000 111 D37 -0.03423 0.00433 0.000001000.00000 112 D38 -0.04828 0.01574 0.000001000.00000 113 D39 -0.08934 0.01532 0.000001000.00000 114 D40 -0.13147 0.02530 0.000001000.00000 115 D41 0.11690 0.01306 0.000001000.00000 116 D42 0.07583 0.01264 0.000001000.00000 117 D43 0.03370 0.02262 0.000001000.00000 118 D44 0.02883 -0.02172 0.000001000.00000 119 D45 0.01748 -0.02955 0.000001000.00000 120 D46 0.00102 -0.00453 0.000001000.00000 121 D47 -0.01033 -0.01237 0.000001000.00000 122 D48 0.01940 -0.10169 0.000001000.00000 123 D49 0.00805 -0.10953 0.000001000.00000 124 D50 -0.00757 -0.00488 0.000001000.00000 125 D51 -0.00757 0.01088 0.000001000.00000 126 D52 -0.01492 0.02490 0.000001000.00000 127 D53 -0.00279 0.06711 0.000001000.00000 128 D54 -0.00279 0.08287 0.000001000.00000 129 D55 -0.01014 0.09689 0.000001000.00000 130 D56 0.01559 -0.03161 0.000001000.00000 131 D57 0.01559 -0.01585 0.000001000.00000 132 D58 0.00824 -0.00183 0.000001000.00000 133 D59 -0.00277 0.01598 0.000001000.00000 134 D60 -0.01061 0.00085 0.000001000.00000 135 D61 0.00708 0.02186 0.000001000.00000 136 D62 -0.00075 0.00673 0.000001000.00000 137 D63 -0.07569 0.03873 0.000001000.00000 138 D64 -0.00051 -0.01263 0.000001000.00000 139 D65 -0.02511 0.08313 0.000001000.00000 140 D66 -0.06594 0.05617 0.000001000.00000 141 D67 0.00924 0.00481 0.000001000.00000 142 D68 -0.01535 0.10057 0.000001000.00000 143 D69 0.07267 -0.04138 0.000001000.00000 144 D70 0.06759 -0.01500 0.000001000.00000 145 D71 0.06612 -0.02644 0.000001000.00000 146 D72 0.02310 -0.07625 0.000001000.00000 147 D73 0.01802 -0.04987 0.000001000.00000 148 D74 0.01655 -0.06130 0.000001000.00000 149 D75 -0.00297 0.02169 0.000001000.00000 150 D76 -0.00805 0.04807 0.000001000.00000 151 D77 -0.00952 0.03663 0.000001000.00000 152 D78 -0.00169 -0.00633 0.000001000.00000 153 D79 -0.00710 -0.02807 0.000001000.00000 154 D80 0.00698 -0.02230 0.000001000.00000 155 D81 -0.00109 0.02097 0.000001000.00000 156 D82 -0.00650 -0.00077 0.000001000.00000 157 D83 0.00758 0.00501 0.000001000.00000 158 D84 -0.01418 0.01143 0.000001000.00000 159 D85 -0.01959 -0.01030 0.000001000.00000 160 D86 -0.00551 -0.00453 0.000001000.00000 RFO step: Lambda0=1.053689162D-04 Lambda=-1.01521866D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03935692 RMS(Int)= 0.00111147 Iteration 2 RMS(Cart)= 0.00111837 RMS(Int)= 0.00046484 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00046484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 -0.00562 0.00000 -0.00701 -0.00715 2.63744 R2 2.65495 -0.00781 0.00000 -0.01044 -0.01019 2.64476 R3 2.01673 -0.00047 0.00000 -0.00171 -0.00171 2.01502 R4 2.61534 -0.01771 0.00000 -0.02494 -0.02493 2.59041 R5 2.81160 -0.00140 0.00000 -0.00863 -0.00832 2.80328 R6 4.34518 -0.00076 0.00000 -0.06920 -0.06918 4.27600 R7 2.01099 -0.00036 0.00000 0.00002 0.00002 2.01101 R8 2.81077 -0.00485 0.00000 -0.01006 -0.01042 2.80035 R9 4.22700 0.00511 0.00000 -0.02252 -0.02249 4.20451 R10 2.25087 -0.00012 0.00000 0.00085 0.00085 2.25172 R11 2.25101 0.00016 0.00000 0.00106 0.00106 2.25207 R12 2.54935 0.01632 0.00000 0.04069 0.04077 2.59012 R13 2.02868 0.00014 0.00000 0.00029 0.00029 2.02897 R14 2.87043 0.00306 0.00000 0.00211 0.00215 2.87258 R15 2.66140 -0.00743 0.00000 -0.01762 -0.01756 2.64385 R16 2.02424 0.00024 0.00000 0.00071 0.00071 2.02495 R17 2.56271 0.01390 0.00000 0.03092 0.03091 2.59362 R18 2.02466 0.00099 0.00000 0.00160 0.00160 2.02626 R19 2.02995 0.00049 0.00000 0.00055 0.00055 2.03050 R20 2.87724 0.00233 0.00000 0.00326 0.00311 2.88035 R21 2.04362 0.00000 0.00000 0.00008 0.00008 2.04369 R22 2.05284 -0.00039 0.00000 -0.00112 -0.00112 2.05172 R23 2.94485 -0.00557 0.00000 -0.01270 -0.01286 2.93199 R24 2.04177 -0.00009 0.00000 0.00067 0.00067 2.04244 R25 2.04891 -0.00014 0.00000 0.00014 0.00014 2.04905 A1 1.94186 -0.00419 0.00000 -0.01156 -0.01047 1.93139 A2 2.23075 -0.00221 0.00000 -0.01162 -0.01206 2.21869 A3 2.06802 0.00242 0.00000 0.02467 0.02412 2.09214 A4 1.59749 -0.00191 0.00000 -0.01234 -0.01188 1.58562 A5 1.88222 0.00072 0.00000 0.00373 0.00411 1.88632 A6 1.87856 0.00346 0.00000 0.00810 0.00780 1.88636 A7 1.65856 -0.00339 0.00000 -0.02987 -0.02980 1.62876 A8 2.21030 -0.00035 0.00000 0.00308 0.00295 2.21325 A9 1.89561 0.00020 0.00000 -0.00361 -0.00368 1.89193 A10 1.86219 0.00041 0.00000 0.00378 0.00358 1.86577 A11 2.10504 -0.00021 0.00000 -0.00834 -0.00842 2.09662 A12 1.56444 -0.00060 0.00000 -0.00789 -0.00775 1.55669 A13 1.64709 0.00122 0.00000 0.02822 0.02838 1.67547 A14 1.84782 0.00225 0.00000 0.00618 0.00505 1.85287 A15 2.13498 0.00027 0.00000 0.00523 0.00391 2.13889 A16 2.29569 -0.00203 0.00000 -0.00299 -0.00432 2.29137 A17 1.85208 0.00107 0.00000 0.00280 0.00139 1.85347 A18 2.12384 0.00058 0.00000 0.01267 0.00960 2.13344 A19 2.29234 -0.00029 0.00000 0.00576 0.00268 2.29502 A20 1.66370 -0.00113 0.00000 0.01286 0.01286 1.67656 A21 1.75719 -0.00043 0.00000 -0.02702 -0.02681 1.73039 A22 1.72843 -0.00113 0.00000 -0.01929 -0.01940 1.70903 A23 2.09846 -0.00078 0.00000 -0.00593 -0.00610 2.09236 A24 2.04686 0.00160 0.00000 0.01169 0.01166 2.05852 A25 2.02971 0.00050 0.00000 0.01046 0.01001 2.03973 A26 2.06091 -0.00135 0.00000 0.00258 0.00231 2.06322 A27 2.11070 0.00198 0.00000 -0.00084 -0.00134 2.10937 A28 2.10248 -0.00092 0.00000 -0.00845 -0.00891 2.09357 A29 2.09437 -0.00220 0.00000 -0.01146 -0.01167 2.08270 A30 2.09046 -0.00035 0.00000 -0.00186 -0.00215 2.08831 A31 2.08276 0.00219 0.00000 0.00595 0.00557 2.08833 A32 1.71796 -0.00126 0.00000 -0.00789 -0.00773 1.71023 A33 1.76148 0.00066 0.00000 -0.01290 -0.01269 1.74880 A34 1.58512 -0.00098 0.00000 0.01634 0.01599 1.60111 A35 2.05335 -0.00049 0.00000 0.00951 0.00941 2.06276 A36 2.12046 0.00164 0.00000 -0.00181 -0.00189 2.11857 A37 2.03914 -0.00048 0.00000 -0.00623 -0.00604 2.03309 A38 1.95184 0.00137 0.00000 -0.00054 -0.00029 1.95155 A39 1.82326 0.00062 0.00000 0.01251 0.01270 1.83596 A40 1.96482 -0.00045 0.00000 0.00017 -0.00060 1.96423 A41 1.86814 0.00021 0.00000 0.00210 0.00194 1.87008 A42 1.95234 -0.00181 0.00000 -0.00887 -0.00879 1.94356 A43 1.89531 0.00024 0.00000 -0.00387 -0.00354 1.89177 A44 1.93010 0.00157 0.00000 0.01472 0.01395 1.94405 A45 1.91841 0.00091 0.00000 0.00951 0.00960 1.92801 A46 1.90803 -0.00079 0.00000 -0.01462 -0.01434 1.89369 A47 1.92936 -0.00178 0.00000 0.00152 0.00133 1.93070 A48 1.92265 -0.00056 0.00000 -0.01588 -0.01544 1.90721 A49 1.85376 0.00060 0.00000 0.00399 0.00392 1.85769 D1 -0.08576 -0.00140 0.00000 -0.04065 -0.04054 -0.12630 D2 2.96294 0.00327 0.00000 0.04233 0.04292 3.00585 D3 0.09958 -0.00084 0.00000 0.02075 0.02060 0.12019 D4 3.07595 0.00652 0.00000 0.13747 0.13768 -3.06956 D5 -0.06093 0.00032 0.00000 0.03744 0.03733 -0.02360 D6 2.67813 -0.00067 0.00000 0.01166 0.01147 2.68960 D7 -1.84823 0.00094 0.00000 0.04337 0.04331 -1.80491 D8 -2.71624 -0.00261 0.00000 -0.00767 -0.00751 -2.72375 D9 0.02282 -0.00359 0.00000 -0.03344 -0.03337 -0.01055 D10 1.77965 -0.00199 0.00000 -0.00173 -0.00153 1.77812 D11 1.79587 -0.00045 0.00000 0.02116 0.02125 1.81712 D12 -1.74825 -0.00143 0.00000 -0.00461 -0.00461 -1.75286 D13 0.00858 0.00017 0.00000 0.02710 0.02723 0.03581 D14 -2.78161 0.00137 0.00000 -0.02063 -0.02121 -2.80281 D15 0.54750 -0.00712 0.00000 -0.15397 -0.15434 0.39316 D16 -0.07355 0.00252 0.00000 0.00850 0.00859 -0.06496 D17 -3.02763 -0.00597 0.00000 -0.12484 -0.12454 3.13102 D18 1.85246 0.00511 0.00000 0.00674 0.00665 1.85911 D19 -1.10162 -0.00338 0.00000 -0.12659 -0.12648 -1.22810 D20 -3.00556 -0.00112 0.00000 -0.04411 -0.04424 -3.04980 D21 -0.87358 -0.00235 0.00000 -0.05286 -0.05320 -0.92678 D22 1.20520 -0.00229 0.00000 -0.05542 -0.05534 1.14986 D23 0.99658 0.00108 0.00000 -0.02844 -0.02819 0.96839 D24 3.12856 -0.00015 0.00000 -0.03719 -0.03715 3.09141 D25 -1.07584 -0.00009 0.00000 -0.03975 -0.03929 -1.11513 D26 -0.93256 0.00083 0.00000 -0.02304 -0.02307 -0.95563 D27 1.19941 -0.00039 0.00000 -0.03178 -0.03203 1.16738 D28 -3.00499 -0.00033 0.00000 -0.03435 -0.03417 -3.03916 D29 0.03638 0.00323 0.00000 0.04607 0.04609 0.08246 D30 -3.00030 -0.00226 0.00000 -0.04834 -0.04823 -3.04854 D31 2.80409 0.00227 0.00000 0.02515 0.02526 2.82935 D32 -0.23259 -0.00322 0.00000 -0.06926 -0.06906 -0.30165 D33 -1.87047 0.00228 0.00000 0.03192 0.03202 -1.83845 D34 1.37603 -0.00321 0.00000 -0.06250 -0.06230 1.31373 D35 -0.98054 -0.00252 0.00000 -0.03212 -0.03215 -1.01269 D36 -3.08233 -0.00180 0.00000 -0.03605 -0.03622 -3.11855 D37 1.14919 -0.00117 0.00000 -0.03183 -0.03202 1.11717 D38 3.06161 -0.00202 0.00000 -0.03331 -0.03318 3.02843 D39 0.95982 -0.00129 0.00000 -0.03723 -0.03725 0.92257 D40 -1.09184 -0.00066 0.00000 -0.03301 -0.03306 -1.12490 D41 0.95540 -0.00180 0.00000 -0.02533 -0.02513 0.93027 D42 -1.14640 -0.00108 0.00000 -0.02926 -0.02920 -1.17559 D43 3.08512 -0.00044 0.00000 -0.02504 -0.02500 3.06012 D44 -1.18655 0.00055 0.00000 0.01192 0.01194 -1.17461 D45 1.81120 -0.00183 0.00000 -0.04159 -0.04154 1.76966 D46 -3.03045 0.00197 0.00000 0.03740 0.03719 -2.99326 D47 -0.03270 -0.00041 0.00000 -0.01611 -0.01628 -0.04898 D48 0.61162 -0.00103 0.00000 -0.00058 -0.00062 0.61100 D49 -2.67381 -0.00341 0.00000 -0.05409 -0.05410 -2.72791 D50 -1.28226 0.00068 0.00000 0.06493 0.06486 -1.21740 D51 2.98641 -0.00057 0.00000 0.05563 0.05545 3.04186 D52 0.93326 -0.00101 0.00000 0.05261 0.05228 0.98554 D53 -3.04182 0.00220 0.00000 0.05774 0.05792 -2.98390 D54 1.22685 0.00095 0.00000 0.04845 0.04851 1.27537 D55 -0.82630 0.00051 0.00000 0.04543 0.04534 -0.78095 D56 0.58050 -0.00030 0.00000 0.02603 0.02592 0.60642 D57 -1.43401 -0.00155 0.00000 0.01674 0.01651 -1.41750 D58 2.79603 -0.00199 0.00000 0.01372 0.01334 2.80937 D59 0.09191 -0.00012 0.00000 -0.01277 -0.01274 0.07916 D60 3.04343 -0.00204 0.00000 -0.05657 -0.05627 2.98716 D61 -2.90655 0.00200 0.00000 0.03983 0.03959 -2.86696 D62 0.04497 0.00008 0.00000 -0.00397 -0.00394 0.04103 D63 1.11394 -0.00115 0.00000 -0.00121 -0.00123 1.11271 D64 2.98310 -0.00128 0.00000 -0.01800 -0.01781 2.96529 D65 -0.56486 0.00046 0.00000 -0.01531 -0.01500 -0.57985 D66 -1.83842 0.00103 0.00000 0.04324 0.04314 -1.79528 D67 0.03074 0.00090 0.00000 0.02644 0.02656 0.05730 D68 2.76597 0.00264 0.00000 0.02914 0.02938 2.79535 D69 -1.46383 0.00212 0.00000 0.05730 0.05762 -1.40621 D70 0.67125 0.00153 0.00000 0.07544 0.07554 0.74679 D71 2.69958 0.00232 0.00000 0.07723 0.07738 2.77696 D72 0.28872 0.00023 0.00000 0.05799 0.05826 0.34697 D73 2.42380 -0.00036 0.00000 0.07613 0.07618 2.49998 D74 -1.83106 0.00044 0.00000 0.07792 0.07801 -1.75304 D75 3.02708 0.00194 0.00000 0.06413 0.06443 3.09151 D76 -1.12103 0.00136 0.00000 0.08227 0.08235 -1.03868 D77 0.90731 0.00215 0.00000 0.08406 0.08418 0.99149 D78 0.35700 -0.00049 0.00000 -0.06622 -0.06628 0.29072 D79 -1.77166 -0.00149 0.00000 -0.08922 -0.08910 -1.86075 D80 2.46812 -0.00082 0.00000 -0.08537 -0.08536 2.38276 D81 2.57225 -0.00049 0.00000 -0.07410 -0.07429 2.49796 D82 0.44360 -0.00149 0.00000 -0.09710 -0.09711 0.34649 D83 -1.59981 -0.00082 0.00000 -0.09325 -0.09337 -1.69318 D84 -1.65307 -0.00115 0.00000 -0.07923 -0.07928 -1.73235 D85 2.50146 -0.00215 0.00000 -0.10223 -0.10209 2.39936 D86 0.45805 -0.00148 0.00000 -0.09838 -0.09836 0.35969 Item Value Threshold Converged? Maximum Force 0.017711 0.000450 NO RMS Force 0.003084 0.000300 NO Maximum Displacement 0.154838 0.001800 NO RMS Displacement 0.039245 0.001200 NO Predicted change in Energy=-6.503269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.922800 -0.049406 -0.516981 2 6 0 -0.313984 0.608586 0.998342 3 1 0 0.024110 1.219307 1.804388 4 6 0 -0.275856 -0.759689 0.924658 5 1 0 0.116774 -1.426858 1.654867 6 6 0 -1.349927 -1.208848 0.007816 7 6 0 -1.407530 1.086733 0.117380 8 8 0 -1.731421 -2.299988 -0.281467 9 8 0 -1.806981 2.183983 -0.120814 10 6 0 1.308098 1.429875 -0.348667 11 6 0 0.890131 0.788948 -1.485837 12 6 0 0.992866 -0.605475 -1.534898 13 6 0 1.414969 -1.288081 -0.421529 14 1 0 1.117328 2.479238 -0.225207 15 1 0 0.333922 1.311235 -2.238222 16 1 0 0.545067 -1.142085 -2.348066 17 1 0 1.331114 -2.359296 -0.420829 18 6 0 2.505526 0.857463 0.392431 19 1 0 2.653602 1.338948 1.349425 20 1 0 3.365010 1.100787 -0.224725 21 6 0 2.430939 -0.685096 0.541514 22 1 0 2.194342 -0.958064 1.560175 23 1 0 3.404017 -1.112862 0.327346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.305959 0.000000 3 H 3.284638 1.066301 0.000000 4 C 2.301141 1.370788 2.186396 0.000000 5 H 3.282401 2.181653 2.652006 1.064180 0.000000 6 C 1.395672 2.314603 3.318371 1.481882 2.216194 7 C 1.399546 1.483429 2.216566 2.311203 3.317455 8 O 2.270950 3.479489 4.451755 2.438428 2.815594 9 O 2.271209 2.442013 2.826641 3.478874 4.460051 10 C 3.557429 2.262764 2.515672 2.987383 3.687049 11 C 3.090971 2.766508 3.429399 3.093265 3.920701 12 C 3.137909 3.098243 3.926722 2.771796 3.408344 13 C 3.561478 2.933029 3.629902 2.224929 2.452752 14 H 3.965041 2.654254 2.627129 3.708611 4.448975 15 H 3.147508 3.374737 4.055506 3.829408 4.764499 16 H 3.261470 3.873147 4.805251 3.395713 4.035840 17 H 3.991589 3.678140 4.412057 2.636556 2.579258 18 C 4.610804 2.894600 2.877842 3.261063 3.538080 19 H 5.133659 3.076240 2.671241 3.628557 3.765432 20 H 5.419344 3.908088 3.910621 4.247158 4.524698 21 C 4.525434 3.068698 3.318799 2.734795 2.673037 22 H 4.700116 3.010274 3.083908 2.558341 2.131906 23 H 5.497163 4.151765 4.363993 3.744726 3.559055 6 7 8 9 10 6 C 0.000000 7 C 2.298916 0.000000 8 O 1.191558 3.425473 0.000000 9 O 3.425894 1.191745 4.487485 0.000000 10 C 3.762318 2.776613 4.811972 3.213147 0.000000 11 C 3.352618 2.817486 4.226650 3.329238 1.370634 12 C 2.869269 3.369791 3.444445 4.197601 2.376797 13 C 2.799154 3.727823 3.308073 4.746222 2.721032 14 H 4.443380 2.903678 5.564130 2.941030 1.073685 15 H 3.772380 2.938012 4.597332 3.135055 2.129204 16 H 3.024176 3.854697 3.285417 4.642791 3.345862 17 H 2.948770 4.434518 3.066278 5.529831 3.789928 18 C 4.391138 3.929406 5.326853 4.541013 1.520104 19 H 4.931473 4.251393 5.927065 4.772053 2.168448 20 H 5.255389 4.784807 6.127161 5.285225 2.086755 21 C 3.854101 4.248896 4.539870 5.160452 2.554662 22 H 3.877441 4.385925 4.539165 5.358057 3.182980 23 H 4.765637 5.294647 5.305907 6.182600 3.363835 11 12 13 14 15 11 C 0.000000 12 C 1.399063 0.000000 13 C 2.392123 1.372484 0.000000 14 H 2.120823 3.353542 3.784155 0.000000 15 H 1.071558 2.145379 3.350445 2.455644 0.000000 16 H 2.142755 1.072248 2.118866 4.236508 2.464838 17 H 3.352632 2.105101 1.074492 4.847204 4.215461 18 C 2.478323 2.853582 2.540710 2.222325 3.441237 19 H 3.383938 3.854627 3.401731 2.477876 4.272341 20 H 2.795115 3.202336 3.089997 2.636703 3.644991 21 C 2.942285 2.527030 1.524217 3.510904 4.013696 22 H 3.745824 3.338763 2.154874 4.020273 4.799865 23 H 3.636500 3.088534 2.132563 4.293885 4.678020 16 17 18 19 20 16 H 0.000000 17 H 2.411165 0.000000 18 C 3.918153 3.519684 0.000000 19 H 4.926753 4.308106 1.081477 0.000000 20 H 4.182240 4.018378 1.085725 1.743780 0.000000 21 C 3.480665 2.222310 1.551541 2.190674 2.156151 22 H 4.245977 2.575458 2.180963 2.351936 2.965670 23 H 3.915645 2.531855 2.166496 2.760279 2.281786 21 22 23 21 C 0.000000 22 H 1.080814 0.000000 23 H 1.084312 1.734112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.023666 0.085182 0.341576 2 6 0 0.327443 0.647691 -1.115769 3 1 0 -0.077413 1.244291 -1.901363 4 6 0 0.389781 -0.720707 -1.064201 5 1 0 0.024485 -1.403584 -1.794076 6 6 0 1.520096 -1.104687 -0.186180 7 6 0 1.409583 1.190432 -0.258466 8 8 0 1.987318 -2.169604 0.073561 9 8 0 1.736194 2.310008 -0.013248 10 6 0 -1.308602 1.329652 0.290781 11 6 0 -0.812101 0.703785 1.404520 12 6 0 -0.813031 -0.694990 1.432884 13 6 0 -1.217999 -1.389707 0.320642 14 1 0 -1.197361 2.391766 0.179700 15 1 0 -0.272666 1.253656 2.149429 16 1 0 -0.303906 -1.209865 2.223714 17 1 0 -1.057569 -2.451942 0.299409 18 6 0 -2.483388 0.683328 -0.425361 19 1 0 -2.694017 1.167002 -1.369441 20 1 0 -3.339379 0.854781 0.220148 21 6 0 -2.302797 -0.847439 -0.602610 22 1 0 -2.077624 -1.087477 -1.632095 23 1 0 -3.235879 -1.347477 -0.367980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397052 0.8887000 0.6683263 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 823.4320063154 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.009324 -0.003365 0.009896 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) = -605.607827779 A.U. after 14 cycles NFock= 14 Conv=0.96D-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 8 0.002525982 0.001115249 0.001969873 2 6 -0.002397281 0.000094340 0.002012269 3 1 0.002625989 -0.000319256 -0.001001257 4 6 -0.002049151 0.001071541 -0.000769606 5 1 -0.000101401 -0.000521949 -0.000070426 6 6 -0.001992254 0.002471595 0.001799989 7 6 0.002964729 -0.002017775 -0.006314172 8 8 0.000801302 0.000113791 -0.000841307 9 8 -0.001932727 -0.000587336 0.003095800 10 6 0.000391296 -0.000158246 -0.001675368 11 6 0.003246064 -0.002172907 0.000156966 12 6 0.001011840 0.002088150 -0.000847238 13 6 0.002502165 -0.000801627 -0.000578588 14 1 -0.001703887 -0.000440224 -0.000196395 15 1 -0.001329939 -0.000199264 0.000734104 16 1 -0.001385317 0.000121925 0.000642805 17 1 -0.000600777 0.000059179 0.001866414 18 6 -0.000496779 0.000406091 -0.000956393 19 1 -0.001819430 -0.000496171 0.000491569 20 1 0.000756661 0.000609305 0.001378926 21 6 -0.002081076 0.000280350 0.001002743 22 1 0.001202219 -0.001151908 0.000203594 23 1 -0.000138229 0.000435147 -0.002104300 ------------------------------------------------------------------- Cartesian Forces: Max 0.006314172 RMS 0.001618433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374981 RMS 0.000651918 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07851 0.00124 0.00440 0.00979 0.01294 Eigenvalues --- 0.01526 0.01680 0.01957 0.02009 0.02329 Eigenvalues --- 0.02660 0.03246 0.03440 0.03923 0.04432 Eigenvalues --- 0.04799 0.05148 0.05183 0.05731 0.06346 Eigenvalues --- 0.06968 0.07125 0.07452 0.07889 0.08145 Eigenvalues --- 0.08375 0.09123 0.09885 0.10673 0.10757 Eigenvalues --- 0.11083 0.12639 0.12869 0.14408 0.15559 Eigenvalues --- 0.15773 0.19338 0.19902 0.22715 0.24982 Eigenvalues --- 0.25592 0.26667 0.27613 0.28612 0.29420 Eigenvalues --- 0.30241 0.35502 0.35510 0.35779 0.35788 Eigenvalues --- 0.35803 0.35804 0.36022 0.36025 0.36411 Eigenvalues --- 0.37071 0.37108 0.39778 0.42384 0.58116 Eigenvalues --- 0.65338 1.10355 1.149361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.66358 0.55916 -0.16600 0.12327 -0.11036 D8 D6 D48 R12 D68 1 -0.10380 0.10369 -0.10255 -0.10183 0.10024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07686 0.03174 0.00017 -0.07851 2 R2 0.07746 0.04151 -0.00296 0.00124 3 R3 0.00077 -0.00455 -0.00340 0.00440 4 R4 -0.00466 -0.16600 -0.00104 0.00979 5 R5 -0.00061 -0.00740 0.00025 0.01294 6 R6 -0.48955 0.66358 -0.00013 0.01526 7 R7 0.00087 -0.00338 0.00098 0.01680 8 R8 -0.00222 -0.00326 -0.00048 0.01957 9 R9 -0.41972 0.55916 0.00154 0.02009 10 R10 -0.00011 0.00875 0.00016 0.02329 11 R11 -0.00012 0.00908 -0.00025 0.02660 12 R12 0.00311 -0.10183 0.00090 0.03246 13 R13 0.00030 -0.00119 0.00022 0.03440 14 R14 -0.00050 -0.00354 0.00019 0.03923 15 R15 -0.10402 0.12327 0.00047 0.04432 16 R16 -0.00003 0.00238 -0.00081 0.04799 17 R17 0.00716 -0.09760 0.00074 0.05148 18 R18 -0.00006 0.00176 0.00110 0.05183 19 R19 0.00026 -0.00247 -0.00148 0.05731 20 R20 0.00857 -0.00172 -0.00180 0.06346 21 R21 0.00013 -0.00021 -0.00069 0.06968 22 R22 -0.00020 0.00088 0.00061 0.07125 23 R23 -0.10254 0.02399 0.00049 0.07452 24 R24 0.00016 -0.00040 -0.00032 0.07889 25 R25 -0.00013 0.00058 0.00047 0.08145 26 A1 0.05119 -0.03534 -0.00018 0.08375 27 A2 0.06944 0.00454 -0.00101 0.09123 28 A3 -0.15216 0.00566 -0.00093 0.09885 29 A4 0.02124 -0.04246 0.00006 0.10673 30 A5 0.03928 0.03257 0.00095 0.10757 31 A6 0.00857 -0.01365 0.00127 0.11083 32 A7 0.04749 -0.04091 0.00011 0.12639 33 A8 0.07831 -0.00230 0.00104 0.12869 34 A9 0.03939 0.03373 0.00000 0.14408 35 A10 0.06794 -0.01475 0.00010 0.15559 36 A11 -0.16148 0.00791 -0.00005 0.15773 37 A12 -0.01216 -0.03879 0.00007 0.19338 38 A13 0.02850 -0.03856 -0.00029 0.19902 39 A14 -0.08250 -0.01291 -0.00037 0.22715 40 A15 0.07162 0.02085 0.00041 0.24982 41 A16 0.01204 -0.00799 0.00032 0.25592 42 A17 -0.08228 -0.01325 -0.00072 0.26667 43 A18 0.06874 0.01425 -0.00121 0.27613 44 A19 0.00763 -0.00083 -0.00132 0.28612 45 A20 0.01276 -0.04305 0.00005 0.29420 46 A21 0.01596 0.00449 -0.00075 0.30241 47 A22 0.00060 -0.05376 0.00001 0.35502 48 A23 0.02129 0.01677 0.00015 0.35510 49 A24 -0.06533 0.02924 -0.00021 0.35779 50 A25 0.03001 -0.00423 0.00014 0.35788 51 A26 0.02645 0.01421 0.00018 0.35803 52 A27 -0.00574 0.00367 -0.00011 0.35804 53 A28 -0.02171 -0.01888 0.00017 0.36022 54 A29 0.03018 0.01257 -0.00004 0.36025 55 A30 -0.02347 -0.01881 0.00137 0.36411 56 A31 -0.00737 0.00308 0.00050 0.37071 57 A32 -0.02226 -0.01365 0.00006 0.37108 58 A33 0.07109 -0.04101 -0.00185 0.39778 59 A34 -0.01316 -0.03298 -0.00065 0.42384 60 A35 0.02651 0.01485 -0.00117 0.58116 61 A36 -0.07652 0.01693 -0.00371 0.65338 62 A37 0.03548 0.00234 0.00025 1.10355 63 A38 -0.00222 0.00423 -0.00091 1.14936 64 A39 0.00239 -0.01838 0.000001000.00000 65 A40 0.02070 0.01898 0.000001000.00000 66 A41 0.00003 -0.00609 0.000001000.00000 67 A42 -0.01714 0.00853 0.000001000.00000 68 A43 -0.00362 -0.01087 0.000001000.00000 69 A44 0.02892 0.00792 0.000001000.00000 70 A45 -0.00231 0.00574 0.000001000.00000 71 A46 -0.00354 -0.01145 0.000001000.00000 72 A47 -0.01912 0.01401 0.000001000.00000 73 A48 -0.00681 -0.01054 0.000001000.00000 74 A49 0.00172 -0.00715 0.000001000.00000 75 D1 -0.24654 0.03615 0.000001000.00000 76 D2 -0.13215 0.03184 0.000001000.00000 77 D3 0.24637 -0.03701 0.000001000.00000 78 D4 0.13281 -0.03390 0.000001000.00000 79 D5 0.00389 0.00229 0.000001000.00000 80 D6 -0.14798 0.10369 0.000001000.00000 81 D7 -0.07313 0.06739 0.000001000.00000 82 D8 0.15034 -0.10380 0.000001000.00000 83 D9 -0.00154 -0.00241 0.000001000.00000 84 D10 0.07331 -0.03871 0.000001000.00000 85 D11 0.07853 -0.06528 0.000001000.00000 86 D12 -0.07334 0.03612 0.000001000.00000 87 D13 0.00151 -0.00018 0.000001000.00000 88 D14 -0.07162 -0.07491 0.000001000.00000 89 D15 0.05467 -0.07895 0.000001000.00000 90 D16 -0.14423 0.02109 0.000001000.00000 91 D17 -0.01794 0.01704 0.000001000.00000 92 D18 -0.11038 -0.00265 0.000001000.00000 93 D19 0.01591 -0.00670 0.000001000.00000 94 D20 0.05079 -0.01732 0.000001000.00000 95 D21 0.07970 -0.00987 0.000001000.00000 96 D22 0.11511 -0.02720 0.000001000.00000 97 D23 -0.03677 0.00026 0.000001000.00000 98 D24 -0.00786 0.00770 0.000001000.00000 99 D25 0.02755 -0.00963 0.000001000.00000 100 D26 -0.09781 -0.01692 0.000001000.00000 101 D27 -0.06890 -0.00947 0.000001000.00000 102 D28 -0.03349 -0.02681 0.000001000.00000 103 D29 0.14601 -0.01711 0.000001000.00000 104 D30 0.01732 -0.01249 0.000001000.00000 105 D31 0.07093 0.07275 0.000001000.00000 106 D32 -0.05777 0.07737 0.000001000.00000 107 D33 0.05230 0.00607 0.000001000.00000 108 D34 -0.07639 0.01069 0.000001000.00000 109 D35 0.04883 -0.00636 0.000001000.00000 110 D36 0.00829 -0.00692 0.000001000.00000 111 D37 -0.03420 0.00309 0.000001000.00000 112 D38 -0.04546 0.01401 0.000001000.00000 113 D39 -0.08599 0.01345 0.000001000.00000 114 D40 -0.12848 0.02346 0.000001000.00000 115 D41 0.11718 0.01218 0.000001000.00000 116 D42 0.07664 0.01162 0.000001000.00000 117 D43 0.03415 0.02163 0.000001000.00000 118 D44 0.03171 -0.02269 0.000001000.00000 119 D45 0.02365 -0.03051 0.000001000.00000 120 D46 -0.00048 -0.00559 0.000001000.00000 121 D47 -0.00854 -0.01340 0.000001000.00000 122 D48 0.02496 -0.10255 0.000001000.00000 123 D49 0.01691 -0.11036 0.000001000.00000 124 D50 -0.00617 -0.00586 0.000001000.00000 125 D51 -0.00648 0.00987 0.000001000.00000 126 D52 -0.01447 0.02423 0.000001000.00000 127 D53 -0.00517 0.06736 0.000001000.00000 128 D54 -0.00548 0.08309 0.000001000.00000 129 D55 -0.01347 0.09745 0.000001000.00000 130 D56 0.02083 -0.03191 0.000001000.00000 131 D57 0.02052 -0.01618 0.000001000.00000 132 D58 0.01253 -0.00182 0.000001000.00000 133 D59 -0.00254 0.01546 0.000001000.00000 134 D60 -0.00669 0.00066 0.000001000.00000 135 D61 0.00364 0.02061 0.000001000.00000 136 D62 -0.00051 0.00581 0.000001000.00000 137 D63 -0.07613 0.03822 0.000001000.00000 138 D64 0.00198 -0.01362 0.000001000.00000 139 D65 -0.02986 0.08247 0.000001000.00000 140 D66 -0.06980 0.05599 0.000001000.00000 141 D67 0.00832 0.00415 0.000001000.00000 142 D68 -0.02352 0.10024 0.000001000.00000 143 D69 0.07529 -0.04220 0.000001000.00000 144 D70 0.06946 -0.01453 0.000001000.00000 145 D71 0.06818 -0.02660 0.000001000.00000 146 D72 0.02981 -0.07652 0.000001000.00000 147 D73 0.02398 -0.04885 0.000001000.00000 148 D74 0.02271 -0.06092 0.000001000.00000 149 D75 -0.00291 0.02069 0.000001000.00000 150 D76 -0.00875 0.04836 0.000001000.00000 151 D77 -0.01002 0.03629 0.000001000.00000 152 D78 -0.00561 -0.00716 0.000001000.00000 153 D79 -0.00941 -0.03016 0.000001000.00000 154 D80 0.00371 -0.02330 0.000001000.00000 155 D81 -0.00597 0.02044 0.000001000.00000 156 D82 -0.00977 -0.00256 0.000001000.00000 157 D83 0.00335 0.00430 0.000001000.00000 158 D84 -0.01810 0.01127 0.000001000.00000 159 D85 -0.02190 -0.01173 0.000001000.00000 160 D86 -0.00878 -0.00487 0.000001000.00000 RFO step: Lambda0=3.691157124D-07 Lambda=-3.71303229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06000905 RMS(Int)= 0.00266693 Iteration 2 RMS(Cart)= 0.00302020 RMS(Int)= 0.00054159 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00054156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 -0.00182 0.00000 -0.01082 -0.01062 2.62682 R2 2.64476 -0.00337 0.00000 -0.01491 -0.01469 2.63007 R3 2.01502 -0.00011 0.00000 -0.00290 -0.00290 2.01211 R4 2.59041 -0.00138 0.00000 0.00311 0.00315 2.59357 R5 2.80328 -0.00080 0.00000 -0.01462 -0.01469 2.78859 R6 4.27600 -0.00143 0.00000 -0.06557 -0.06604 4.20996 R7 2.01101 0.00024 0.00000 0.00272 0.00272 2.01373 R8 2.80035 -0.00114 0.00000 -0.00473 -0.00483 2.79552 R9 4.20451 0.00076 0.00000 -0.02885 -0.02820 4.17630 R10 2.25172 -0.00016 0.00000 0.00067 0.00067 2.25238 R11 2.25207 -0.00051 0.00000 -0.00015 -0.00015 2.25192 R12 2.59012 -0.00099 0.00000 -0.01682 -0.01674 2.57338 R13 2.02897 -0.00015 0.00000 -0.00088 -0.00088 2.02809 R14 2.87258 -0.00062 0.00000 -0.01177 -0.01195 2.86063 R15 2.64385 -0.00178 0.00000 -0.01647 -0.01663 2.62721 R16 2.02495 0.00008 0.00000 0.00135 0.00135 2.02630 R17 2.59362 0.00049 0.00000 -0.00124 -0.00148 2.59214 R18 2.02626 0.00003 0.00000 -0.00024 -0.00024 2.02602 R19 2.03050 -0.00001 0.00000 -0.00079 -0.00079 2.02970 R20 2.88035 -0.00145 0.00000 -0.02044 -0.02044 2.85992 R21 2.04369 -0.00004 0.00000 -0.00011 -0.00011 2.04359 R22 2.05172 -0.00005 0.00000 -0.00109 -0.00109 2.05064 R23 2.93199 0.00035 0.00000 0.02569 0.02562 2.95761 R24 2.04244 0.00022 0.00000 0.00298 0.00298 2.04542 R25 2.04905 0.00012 0.00000 0.00142 0.00142 2.05047 A1 1.93139 0.00034 0.00000 0.00521 0.00533 1.93673 A2 2.21869 -0.00003 0.00000 -0.00046 -0.00078 2.21792 A3 2.09214 0.00046 0.00000 0.01056 0.01048 2.10262 A4 1.58562 -0.00050 0.00000 -0.02922 -0.02885 1.55676 A5 1.88632 -0.00021 0.00000 0.00258 0.00257 1.88889 A6 1.88636 0.00054 0.00000 0.00416 0.00327 1.88964 A7 1.62876 -0.00051 0.00000 0.00041 0.00083 1.62960 A8 2.21325 0.00034 0.00000 0.00242 0.00224 2.21549 A9 1.89193 -0.00046 0.00000 -0.00631 -0.00637 1.88556 A10 1.86577 -0.00036 0.00000 0.00163 0.00136 1.86713 A11 2.09662 0.00016 0.00000 0.00962 0.00975 2.10637 A12 1.55669 -0.00016 0.00000 -0.02040 -0.02034 1.53635 A13 1.67547 0.00052 0.00000 0.00909 0.00943 1.68490 A14 1.85287 0.00011 0.00000 -0.00144 -0.00166 1.85121 A15 2.13889 -0.00006 0.00000 0.00203 0.00213 2.14102 A16 2.29137 -0.00004 0.00000 -0.00053 -0.00043 2.29094 A17 1.85347 0.00022 0.00000 -0.00246 -0.00292 1.85055 A18 2.13344 0.00038 0.00000 0.00829 0.00812 2.14157 A19 2.29502 -0.00052 0.00000 -0.00383 -0.00400 2.29101 A20 1.67656 0.00043 0.00000 0.03961 0.03999 1.71656 A21 1.73039 -0.00073 0.00000 -0.03920 -0.03829 1.69210 A22 1.70903 -0.00053 0.00000 -0.05622 -0.05737 1.65166 A23 2.09236 -0.00005 0.00000 -0.00657 -0.00675 2.08562 A24 2.05852 -0.00006 0.00000 0.01652 0.01665 2.07517 A25 2.03973 0.00047 0.00000 0.01485 0.01324 2.05297 A26 2.06322 0.00039 0.00000 0.01041 0.00916 2.07238 A27 2.10937 -0.00037 0.00000 -0.01586 -0.01646 2.09291 A28 2.09357 -0.00020 0.00000 -0.00734 -0.00788 2.08569 A29 2.08270 0.00014 0.00000 0.00344 0.00264 2.08534 A30 2.08831 -0.00021 0.00000 -0.00360 -0.00328 2.08503 A31 2.08833 -0.00007 0.00000 -0.00274 -0.00233 2.08600 A32 1.71023 -0.00022 0.00000 -0.00774 -0.00755 1.70269 A33 1.74880 -0.00016 0.00000 -0.03328 -0.03299 1.71581 A34 1.60111 -0.00026 0.00000 0.01024 0.00987 1.61098 A35 2.06276 0.00046 0.00000 0.01781 0.01763 2.08039 A36 2.11857 -0.00011 0.00000 -0.00668 -0.00735 2.11122 A37 2.03309 -0.00011 0.00000 0.00035 0.00078 2.03388 A38 1.95155 -0.00017 0.00000 -0.02346 -0.02244 1.92911 A39 1.83596 0.00021 0.00000 0.02502 0.02536 1.86131 A40 1.96423 -0.00002 0.00000 0.00109 -0.00195 1.96228 A41 1.87008 0.00003 0.00000 -0.00186 -0.00198 1.86810 A42 1.94356 -0.00011 0.00000 -0.01330 -0.01323 1.93032 A43 1.89177 0.00009 0.00000 0.01619 0.01718 1.90895 A44 1.94405 -0.00006 0.00000 0.01328 0.01112 1.95516 A45 1.92801 -0.00025 0.00000 -0.01549 -0.01517 1.91285 A46 1.89369 -0.00023 0.00000 -0.01753 -0.01665 1.87704 A47 1.93070 0.00042 0.00000 0.01014 0.01081 1.94151 A48 1.90721 -0.00002 0.00000 0.00106 0.00179 1.90900 A49 1.85769 0.00013 0.00000 0.00781 0.00726 1.86495 D1 -0.12630 -0.00012 0.00000 -0.01131 -0.01114 -0.13744 D2 3.00585 0.00060 0.00000 -0.00650 -0.00633 2.99952 D3 0.12019 -0.00004 0.00000 0.02803 0.02786 0.14804 D4 -3.06956 0.00148 0.00000 0.06607 0.06608 -3.00348 D5 -0.02360 0.00030 0.00000 0.04575 0.04582 0.02222 D6 2.68960 0.00040 0.00000 0.06205 0.06211 2.75171 D7 -1.80491 0.00066 0.00000 0.07049 0.07077 -1.73414 D8 -2.72375 -0.00036 0.00000 0.01221 0.01214 -2.71161 D9 -0.01055 -0.00026 0.00000 0.02851 0.02843 0.01788 D10 1.77812 0.00000 0.00000 0.03695 0.03709 1.81522 D11 1.81712 0.00007 0.00000 0.00914 0.00892 1.82605 D12 -1.75286 0.00018 0.00000 0.02544 0.02521 -1.72765 D13 0.03581 0.00044 0.00000 0.03388 0.03388 0.06968 D14 -2.80281 -0.00028 0.00000 -0.06235 -0.06245 -2.86526 D15 0.39316 -0.00204 0.00000 -0.10578 -0.10571 0.28746 D16 -0.06496 0.00019 0.00000 -0.03477 -0.03458 -0.09954 D17 3.13102 -0.00157 0.00000 -0.07820 -0.07785 3.05318 D18 1.85911 0.00055 0.00000 -0.02971 -0.03030 1.82880 D19 -1.22810 -0.00121 0.00000 -0.07314 -0.07357 -1.30167 D20 -3.04980 -0.00071 0.00000 -0.06232 -0.06238 -3.11218 D21 -0.92678 -0.00081 0.00000 -0.06783 -0.06864 -0.99542 D22 1.14986 -0.00064 0.00000 -0.07676 -0.07549 1.07437 D23 0.96839 -0.00063 0.00000 -0.05025 -0.05015 0.91825 D24 3.09141 -0.00072 0.00000 -0.05577 -0.05641 3.03500 D25 -1.11513 -0.00056 0.00000 -0.06469 -0.06326 -1.17839 D26 -0.95563 -0.00032 0.00000 -0.05391 -0.05380 -1.00944 D27 1.16738 -0.00042 0.00000 -0.05943 -0.06007 1.10732 D28 -3.03916 -0.00025 0.00000 -0.06835 -0.06691 -3.10607 D29 0.08246 0.00019 0.00000 -0.01210 -0.01212 0.07034 D30 -3.04854 -0.00063 0.00000 -0.01752 -0.01752 -3.06606 D31 2.82935 0.00036 0.00000 0.00120 0.00113 2.83048 D32 -0.30165 -0.00046 0.00000 -0.00422 -0.00428 -0.30593 D33 -1.83845 0.00049 0.00000 -0.01596 -0.01576 -1.85421 D34 1.31373 -0.00033 0.00000 -0.02137 -0.02116 1.29257 D35 -1.01269 0.00014 0.00000 -0.02071 -0.02056 -1.03324 D36 -3.11855 -0.00023 0.00000 -0.02819 -0.02847 3.13617 D37 1.11717 -0.00004 0.00000 -0.02657 -0.02718 1.08999 D38 3.02843 -0.00008 0.00000 -0.01597 -0.01572 3.01271 D39 0.92257 -0.00046 0.00000 -0.02346 -0.02363 0.89893 D40 -1.12490 -0.00027 0.00000 -0.02183 -0.02234 -1.14725 D41 0.93027 -0.00025 0.00000 -0.02375 -0.02357 0.90669 D42 -1.17559 -0.00063 0.00000 -0.03123 -0.03149 -1.20708 D43 3.06012 -0.00044 0.00000 -0.02961 -0.03020 3.02992 D44 -1.17461 0.00035 0.00000 0.05602 0.05643 -1.11819 D45 1.76966 -0.00068 0.00000 -0.01801 -0.01741 1.75226 D46 -2.99326 0.00095 0.00000 0.07946 0.07881 -2.91445 D47 -0.04898 -0.00008 0.00000 0.00543 0.00498 -0.04400 D48 0.61100 -0.00003 0.00000 0.01728 0.01679 0.62779 D49 -2.72791 -0.00106 0.00000 -0.05675 -0.05704 -2.78495 D50 -1.21740 0.00091 0.00000 0.14330 0.14281 -1.07459 D51 3.04186 0.00083 0.00000 0.14271 0.14207 -3.09926 D52 0.98554 0.00060 0.00000 0.10732 0.10629 1.09183 D53 -2.98390 0.00072 0.00000 0.12528 0.12573 -2.85817 D54 1.27537 0.00064 0.00000 0.12469 0.12499 1.40035 D55 -0.78095 0.00042 0.00000 0.08929 0.08920 -0.69175 D56 0.60642 -0.00010 0.00000 0.07069 0.07019 0.67662 D57 -1.41750 -0.00017 0.00000 0.07010 0.06945 -1.34805 D58 2.80937 -0.00040 0.00000 0.03471 0.03367 2.84303 D59 0.07916 -0.00030 0.00000 -0.06366 -0.06402 0.01515 D60 2.98716 -0.00098 0.00000 -0.07799 -0.07826 2.90889 D61 -2.86696 0.00074 0.00000 0.01070 0.01051 -2.85644 D62 0.04103 0.00006 0.00000 -0.00363 -0.00373 0.03730 D63 1.11271 -0.00020 0.00000 0.02353 0.02333 1.13605 D64 2.96529 -0.00039 0.00000 -0.01480 -0.01493 2.95036 D65 -0.57985 0.00027 0.00000 0.01766 0.01790 -0.56195 D66 -1.79528 0.00049 0.00000 0.03798 0.03771 -1.75756 D67 0.05730 0.00031 0.00000 -0.00035 -0.00055 0.05676 D68 2.79535 0.00096 0.00000 0.03211 0.03228 2.82763 D69 -1.40621 0.00038 0.00000 0.08291 0.08328 -1.32293 D70 0.74679 0.00069 0.00000 0.09423 0.09406 0.84085 D71 2.77696 0.00059 0.00000 0.08480 0.08512 2.86208 D72 0.34697 -0.00006 0.00000 0.07924 0.07945 0.42642 D73 2.49998 0.00026 0.00000 0.09056 0.09023 2.59020 D74 -1.75304 0.00015 0.00000 0.08112 0.08129 -1.67175 D75 3.09151 0.00071 0.00000 0.11504 0.11521 -3.07647 D76 -1.03868 0.00103 0.00000 0.12636 0.12599 -0.91268 D77 0.99149 0.00092 0.00000 0.11693 0.11706 1.10855 D78 0.29072 -0.00038 0.00000 -0.12408 -0.12454 0.16618 D79 -1.86075 -0.00032 0.00000 -0.12081 -0.12074 -1.98149 D80 2.38276 -0.00071 0.00000 -0.13686 -0.13713 2.24562 D81 2.49796 -0.00071 0.00000 -0.16541 -0.16604 2.33192 D82 0.34649 -0.00065 0.00000 -0.16214 -0.16224 0.18425 D83 -1.69318 -0.00105 0.00000 -0.17819 -0.17864 -1.87182 D84 -1.73235 -0.00068 0.00000 -0.16543 -0.16571 -1.89806 D85 2.39936 -0.00062 0.00000 -0.16215 -0.16191 2.23745 D86 0.35969 -0.00101 0.00000 -0.17820 -0.17830 0.18139 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.370777 0.001800 NO RMS Displacement 0.060150 0.001200 NO Predicted change in Energy=-2.858941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.897932 -0.003795 -0.507994 2 6 0 -0.272592 0.621990 0.980441 3 1 0 0.124575 1.229452 1.759525 4 6 0 -0.257023 -0.748584 0.910302 5 1 0 0.139017 -1.422417 1.634625 6 6 0 -1.341401 -1.172827 -0.002143 7 6 0 -1.379185 1.114704 0.137679 8 8 0 -1.736466 -2.256283 -0.303301 9 8 0 -1.807833 2.213374 -0.033355 10 6 0 1.296832 1.409290 -0.390776 11 6 0 0.922917 0.746979 -1.520361 12 6 0 0.994810 -0.641333 -1.536008 13 6 0 1.420494 -1.307930 -0.415288 14 1 0 1.053809 2.449053 -0.282922 15 1 0 0.354838 1.254842 -2.274768 16 1 0 0.509870 -1.185666 -2.322126 17 1 0 1.308139 -2.374972 -0.365987 18 6 0 2.452957 0.870417 0.424408 19 1 0 2.457395 1.309540 1.412650 20 1 0 3.361499 1.195522 -0.071988 21 6 0 2.441983 -0.691954 0.516120 22 1 0 2.256142 -1.023980 1.529426 23 1 0 3.416469 -1.076067 0.232940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291021 0.000000 3 H 3.279188 1.064765 0.000000 4 C 2.293219 1.372456 2.186190 0.000000 5 H 3.279095 2.185630 2.654848 1.065618 0.000000 6 C 1.390054 2.308504 3.320166 1.479328 2.221023 7 C 1.391773 1.475656 2.214688 2.308254 3.314026 8 O 2.267526 3.474965 4.457474 2.436132 2.822823 9 O 2.269194 2.432540 2.813667 3.474003 4.448748 10 C 3.495292 2.227817 2.455671 2.960353 3.668971 11 C 3.089618 2.774685 3.409953 3.088218 3.908288 12 C 3.135478 3.087848 3.888146 2.750095 3.375705 13 C 3.566695 2.922190 3.584345 2.210005 2.420214 14 H 3.844463 2.587196 2.553917 3.656084 4.416119 15 H 3.127400 3.374990 4.040939 3.812186 4.743168 16 H 3.238116 3.845363 4.758268 3.350784 3.981138 17 H 3.990180 3.646007 4.348621 2.593026 2.505326 18 C 4.534739 2.792760 2.707916 3.193940 3.475058 19 H 4.937874 2.848221 2.359827 3.443297 3.589949 20 H 5.412031 3.826639 3.719310 4.223523 4.488933 21 C 4.511899 3.051387 3.257029 2.728227 2.662383 22 H 4.737952 3.066773 3.110383 2.602913 2.156857 23 H 5.471893 4.129326 4.299121 3.749748 3.581392 6 7 8 9 10 6 C 0.000000 7 C 2.292112 0.000000 8 O 1.191910 3.418431 0.000000 9 O 3.418317 1.191666 4.478370 0.000000 10 C 3.711959 2.743559 4.758674 3.226956 0.000000 11 C 3.334333 2.860768 4.192033 3.437804 1.361775 12 C 2.844839 3.394222 3.404041 4.273420 2.368085 13 C 2.795890 3.743412 3.298228 4.792447 2.720143 14 H 4.351308 2.806573 5.470488 2.882156 1.073220 15 H 3.733046 2.974286 4.537426 3.258813 2.112021 16 H 2.968112 3.861460 3.204356 4.707833 3.329147 17 H 2.932165 4.433196 3.047562 5.556334 3.784360 18 C 4.330582 3.850611 5.277981 4.490814 1.513781 19 H 4.753382 4.047575 5.766113 4.593476 2.146905 20 H 5.266044 4.746007 6.160983 5.268729 2.100041 21 C 3.848873 4.243649 4.536300 5.177238 2.559112 22 H 3.912821 4.441456 4.562716 5.425739 3.244727 23 H 4.764657 5.273220 5.313493 6.179374 3.325489 11 12 13 14 15 11 C 0.000000 12 C 1.390261 0.000000 13 C 2.385670 1.371703 0.000000 14 H 2.108422 3.335295 3.777155 0.000000 15 H 1.072272 2.133263 3.340821 2.425315 0.000000 16 H 2.132734 1.072123 2.116651 4.203023 2.445886 17 H 3.350755 2.114859 1.074073 4.831439 4.210437 18 C 2.477576 2.873119 2.552698 2.224865 3.440267 19 H 3.357626 3.826179 3.356736 2.478610 4.245090 20 H 2.871525 3.334458 3.186319 2.634628 3.727703 21 C 2.919819 2.511593 1.513403 3.525822 3.991897 22 H 3.770277 3.336804 2.135615 4.097825 4.824923 23 H 3.551811 3.030282 2.111369 4.274897 4.592964 16 17 18 19 20 16 H 0.000000 17 H 2.424492 0.000000 18 C 3.942907 3.530989 0.000000 19 H 4.895657 4.249703 1.081421 0.000000 20 H 4.343382 4.129304 1.085150 1.741998 0.000000 21 C 3.468783 2.212751 1.565099 2.193167 2.180355 22 H 4.232028 2.513261 2.201941 2.345092 2.951701 23 H 3.871524 2.547730 2.180324 2.828897 2.292623 21 22 23 21 C 0.000000 22 H 1.082390 0.000000 23 H 1.085061 1.740675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.003134 0.040377 0.346277 2 6 0 0.320626 0.672903 -1.074236 3 1 0 -0.117105 1.300428 -1.814727 4 6 0 0.356742 -0.699066 -1.068458 5 1 0 -0.031820 -1.353049 -1.814694 6 6 0 1.477562 -1.124064 -0.201537 7 6 0 1.428523 1.167291 -0.234171 8 8 0 1.919022 -2.204696 0.039286 9 8 0 1.820823 2.272189 -0.021172 10 6 0 -1.242931 1.336404 0.367369 11 6 0 -0.817975 0.637032 1.455819 12 6 0 -0.838797 -0.752236 1.407603 13 6 0 -1.266799 -1.381764 0.266517 14 1 0 -1.040657 2.388437 0.303240 15 1 0 -0.250761 1.130409 2.220421 16 1 0 -0.315509 -1.313774 2.156130 17 1 0 -1.116831 -2.440408 0.164463 18 6 0 -2.397964 0.792802 -0.446221 19 1 0 -2.442248 1.276716 -1.412315 20 1 0 -3.305518 1.060237 0.085168 21 6 0 -2.332240 -0.762135 -0.611711 22 1 0 -2.158911 -1.039694 -1.643450 23 1 0 -3.284957 -1.195265 -0.325206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2398080 0.8983343 0.6742246 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 826.1177323236 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.013077 0.000441 0.014492 Ang= -2.24 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) = -605.609359540 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 8 -0.002558901 0.000309847 -0.003651284 2 6 0.001457463 -0.001154649 0.001943383 3 1 -0.000534676 -0.000406549 0.000976493 4 6 0.001973158 0.001736984 0.000383566 5 1 -0.001621282 0.000317618 -0.000228550 6 6 -0.001598632 -0.001736076 0.002809463 7 6 0.000259537 0.000716222 0.000542605 8 8 0.000621309 0.000282358 -0.000972342 9 8 -0.000638500 0.000687980 -0.000781737 10 6 0.001369053 0.002924055 0.006498728 11 6 -0.006721251 0.000266665 -0.006305889 12 6 0.002525597 -0.006123400 -0.003575808 13 6 -0.003699115 0.000601363 -0.000324128 14 1 0.001867012 0.000808732 -0.000447262 15 1 0.000264936 -0.000557722 -0.000841262 16 1 0.000004983 -0.000058287 -0.000337579 17 1 0.000265589 -0.000048596 -0.000513709 18 6 0.000603372 -0.001980515 0.003960482 19 1 0.000726158 -0.000141931 0.000414549 20 1 0.000274378 -0.001161757 0.000242457 21 6 0.001861709 0.002016505 0.000414331 22 1 0.002967920 0.001145292 0.000052738 23 1 0.000330182 0.001555860 -0.000259247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006721251 RMS 0.002128673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009192574 RMS 0.001220013 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 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07838 0.00155 0.00521 0.01025 0.01303 Eigenvalues --- 0.01547 0.01688 0.01936 0.02079 0.02329 Eigenvalues --- 0.02604 0.03154 0.03459 0.04036 0.04456 Eigenvalues --- 0.04792 0.05083 0.05137 0.05688 0.06320 Eigenvalues --- 0.07087 0.07285 0.07481 0.07977 0.08200 Eigenvalues --- 0.08394 0.09138 0.09951 0.10451 0.10788 Eigenvalues --- 0.11094 0.12718 0.13005 0.14294 0.15415 Eigenvalues --- 0.15650 0.19359 0.20023 0.22734 0.24988 Eigenvalues --- 0.25740 0.26740 0.27749 0.29126 0.29464 Eigenvalues --- 0.30311 0.35501 0.35517 0.35780 0.35793 Eigenvalues --- 0.35803 0.35806 0.36021 0.36024 0.36366 Eigenvalues --- 0.37059 0.37108 0.39945 0.42660 0.58093 Eigenvalues --- 0.65397 1.10357 1.149161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65136 0.57097 -0.16508 0.12326 -0.11325 D8 D48 D6 D68 R17 1 -0.10663 -0.10655 0.10414 0.10235 -0.10148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07751 0.02967 0.00067 -0.07838 2 R2 0.07639 0.03464 -0.00105 0.00155 3 R3 0.00117 -0.00433 0.00069 0.00521 4 R4 -0.00193 -0.16508 0.00038 0.01025 5 R5 -0.00091 -0.00491 0.00013 0.01303 6 R6 -0.49399 0.65136 0.00017 0.01547 7 R7 0.00111 -0.00367 -0.00057 0.01688 8 R8 -0.00027 -0.00335 0.00065 0.01936 9 R9 -0.42633 0.57097 -0.00072 0.02079 10 R10 -0.00017 0.00834 -0.00074 0.02329 11 R11 -0.00016 0.00878 0.00056 0.02604 12 R12 0.00695 -0.09620 -0.00031 0.03154 13 R13 0.00045 -0.00151 -0.00008 0.03459 14 R14 0.00035 -0.00177 -0.00191 0.04036 15 R15 -0.10396 0.12326 0.00216 0.04456 16 R16 -0.00009 0.00318 0.00090 0.04792 17 R17 0.00900 -0.10148 0.00016 0.05083 18 R18 -0.00008 0.00202 0.00071 0.05137 19 R19 0.00039 -0.00286 0.00019 0.05688 20 R20 0.00992 -0.00032 0.00218 0.06320 21 R21 0.00018 0.00033 0.00050 0.07087 22 R22 -0.00025 0.00030 0.00117 0.07285 23 R23 -0.10204 0.02194 -0.00034 0.07481 24 R24 0.00011 -0.00065 0.00114 0.07977 25 R25 -0.00024 0.00100 -0.00118 0.08200 26 A1 0.04801 -0.03439 -0.00223 0.08394 27 A2 0.06802 0.00289 -0.00120 0.09138 28 A3 -0.14905 0.00648 0.00111 0.09951 29 A4 0.02529 -0.04294 0.00174 0.10451 30 A5 0.03821 0.03055 0.00076 0.10788 31 A6 0.00944 -0.01284 0.00148 0.11094 32 A7 0.04778 -0.04162 -0.00128 0.12718 33 A8 0.07735 -0.00387 0.00255 0.13005 34 A9 0.03742 0.03334 -0.00118 0.14294 35 A10 0.06750 -0.01716 0.00005 0.15415 36 A11 -0.15910 0.00908 0.00040 0.15650 37 A12 -0.00860 -0.03713 -0.00223 0.19359 38 A13 0.03086 -0.03925 0.00182 0.20023 39 A14 -0.08090 -0.01243 0.00040 0.22734 40 A15 0.07032 0.01924 -0.00052 0.24988 41 A16 0.01115 -0.00680 -0.00041 0.25740 42 A17 -0.08210 -0.01087 0.00247 0.26740 43 A18 0.07018 0.01473 0.00308 0.27749 44 A19 0.01073 -0.00380 0.00660 0.29126 45 A20 0.01134 -0.04102 -0.00404 0.29464 46 A21 0.02001 0.00124 0.00380 0.30311 47 A22 0.00518 -0.05199 -0.00037 0.35501 48 A23 0.02070 0.01483 -0.00096 0.35517 49 A24 -0.06585 0.02754 0.00050 0.35780 50 A25 0.03069 -0.00639 -0.00088 0.35793 51 A26 0.02562 0.01462 -0.00029 0.35803 52 A27 -0.00499 0.00379 -0.00067 0.35806 53 A28 -0.02073 -0.01931 -0.00023 0.36021 54 A29 0.02796 0.01219 0.00030 0.36024 55 A30 -0.02153 -0.01914 -0.00120 0.36366 56 A31 -0.00657 0.00271 -0.00125 0.37059 57 A32 -0.01985 -0.01277 -0.00004 0.37108 58 A33 0.07351 -0.03942 0.00764 0.39945 59 A34 -0.01226 -0.03639 -0.00500 0.42660 60 A35 0.02597 0.01197 -0.00036 0.58093 61 A36 -0.07625 0.01847 0.00161 0.65397 62 A37 0.03523 0.00123 -0.00085 1.10357 63 A38 -0.00092 0.00728 0.00046 1.14916 64 A39 0.00155 -0.01620 0.000001000.00000 65 A40 0.01881 0.01601 0.000001000.00000 66 A41 0.00023 -0.00673 0.000001000.00000 67 A42 -0.01593 0.00970 0.000001000.00000 68 A43 -0.00399 -0.01251 0.000001000.00000 69 A44 0.02816 0.01015 0.000001000.00000 70 A45 -0.00261 0.00668 0.000001000.00000 71 A46 -0.00252 -0.01043 0.000001000.00000 72 A47 -0.01903 0.01196 0.000001000.00000 73 A48 -0.00656 -0.01245 0.000001000.00000 74 A49 0.00184 -0.00766 0.000001000.00000 75 D1 -0.24213 0.03893 0.000001000.00000 76 D2 -0.12873 0.04001 0.000001000.00000 77 D3 0.24020 -0.04159 0.000001000.00000 78 D4 0.12941 -0.03562 0.000001000.00000 79 D5 0.00362 0.00090 0.000001000.00000 80 D6 -0.15182 0.10414 0.000001000.00000 81 D7 -0.07539 0.06615 0.000001000.00000 82 D8 0.15371 -0.10663 0.000001000.00000 83 D9 -0.00173 -0.00339 0.000001000.00000 84 D10 0.07470 -0.04139 0.000001000.00000 85 D11 0.08127 -0.06684 0.000001000.00000 86 D12 -0.07417 0.03641 0.000001000.00000 87 D13 0.00226 -0.00159 0.000001000.00000 88 D14 -0.05627 -0.07379 0.000001000.00000 89 D15 0.06736 -0.08061 0.000001000.00000 90 D16 -0.13848 0.02381 0.000001000.00000 91 D17 -0.01485 0.01699 0.000001000.00000 92 D18 -0.10344 0.00021 0.000001000.00000 93 D19 0.02018 -0.00661 0.000001000.00000 94 D20 0.05215 -0.02026 0.000001000.00000 95 D21 0.08116 -0.01409 0.000001000.00000 96 D22 0.11658 -0.02992 0.000001000.00000 97 D23 -0.03429 -0.00241 0.000001000.00000 98 D24 -0.00528 0.00377 0.000001000.00000 99 D25 0.03014 -0.01206 0.000001000.00000 100 D26 -0.09479 -0.01712 0.000001000.00000 101 D27 -0.06578 -0.01094 0.000001000.00000 102 D28 -0.03036 -0.02677 0.000001000.00000 103 D29 0.14338 -0.01787 0.000001000.00000 104 D30 0.01622 -0.01918 0.000001000.00000 105 D31 0.06195 0.07353 0.000001000.00000 106 D32 -0.06521 0.07222 0.000001000.00000 107 D33 0.04945 0.00785 0.000001000.00000 108 D34 -0.07772 0.00654 0.000001000.00000 109 D35 0.04963 -0.00995 0.000001000.00000 110 D36 0.00975 -0.00961 0.000001000.00000 111 D37 -0.03269 0.00061 0.000001000.00000 112 D38 -0.04279 0.01095 0.000001000.00000 113 D39 -0.08268 0.01129 0.000001000.00000 114 D40 -0.12512 0.02151 0.000001000.00000 115 D41 0.11752 0.00709 0.000001000.00000 116 D42 0.07763 0.00743 0.000001000.00000 117 D43 0.03519 0.01765 0.000001000.00000 118 D44 0.03262 -0.02852 0.000001000.00000 119 D45 0.02896 -0.03522 0.000001000.00000 120 D46 -0.00381 -0.00896 0.000001000.00000 121 D47 -0.00747 -0.01566 0.000001000.00000 122 D48 0.02908 -0.10655 0.000001000.00000 123 D49 0.02542 -0.11325 0.000001000.00000 124 D50 -0.00858 -0.00233 0.000001000.00000 125 D51 -0.00925 0.01100 0.000001000.00000 126 D52 -0.01630 0.02754 0.000001000.00000 127 D53 -0.01144 0.06995 0.000001000.00000 128 D54 -0.01211 0.08329 0.000001000.00000 129 D55 -0.01916 0.09983 0.000001000.00000 130 D56 0.02258 -0.03048 0.000001000.00000 131 D57 0.02190 -0.01715 0.000001000.00000 132 D58 0.01485 -0.00061 0.000001000.00000 133 D59 0.00001 0.01604 0.000001000.00000 134 D60 -0.00156 -0.00282 0.000001000.00000 135 D61 0.00121 0.01909 0.000001000.00000 136 D62 -0.00037 0.00022 0.000001000.00000 137 D63 -0.07756 0.03317 0.000001000.00000 138 D64 0.00412 -0.01774 0.000001000.00000 139 D65 -0.03464 0.08035 0.000001000.00000 140 D66 -0.07385 0.05517 0.000001000.00000 141 D67 0.00783 0.00426 0.000001000.00000 142 D68 -0.03093 0.10235 0.000001000.00000 143 D69 0.07470 -0.04086 0.000001000.00000 144 D70 0.06807 -0.01348 0.000001000.00000 145 D71 0.06751 -0.02478 0.000001000.00000 146 D72 0.03243 -0.07556 0.000001000.00000 147 D73 0.02580 -0.04819 0.000001000.00000 148 D74 0.02524 -0.05949 0.000001000.00000 149 D75 -0.00642 0.02209 0.000001000.00000 150 D76 -0.01305 0.04947 0.000001000.00000 151 D77 -0.01361 0.03817 0.000001000.00000 152 D78 -0.00508 -0.00915 0.000001000.00000 153 D79 -0.00816 -0.03401 0.000001000.00000 154 D80 0.00514 -0.02400 0.000001000.00000 155 D81 -0.00447 0.01941 0.000001000.00000 156 D82 -0.00756 -0.00545 0.000001000.00000 157 D83 0.00574 0.00456 0.000001000.00000 158 D84 -0.01608 0.00934 0.000001000.00000 159 D85 -0.01917 -0.01552 0.000001000.00000 160 D86 -0.00587 -0.00551 0.000001000.00000 RFO step: Lambda0=5.738704766D-06 Lambda=-1.65665264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02931252 RMS(Int)= 0.00057765 Iteration 2 RMS(Cart)= 0.00069171 RMS(Int)= 0.00017599 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62682 0.00248 0.00000 0.00072 0.00082 2.62764 R2 2.63007 0.00237 0.00000 0.00166 0.00173 2.63180 R3 2.01211 0.00028 0.00000 0.00026 0.00026 2.01237 R4 2.59357 -0.00089 0.00000 0.02016 0.01995 2.61352 R5 2.78859 0.00255 0.00000 0.00695 0.00689 2.79548 R6 4.20996 0.00084 0.00000 -0.01692 -0.01683 4.19313 R7 2.01373 -0.00096 0.00000 -0.00272 -0.00272 2.01100 R8 2.79552 0.00154 0.00000 0.00653 0.00652 2.80205 R9 4.17630 0.00220 0.00000 -0.00391 -0.00406 4.17224 R10 2.25238 -0.00022 0.00000 0.00081 0.00081 2.25319 R11 2.25192 0.00098 0.00000 0.00190 0.00190 2.25382 R12 2.57338 0.00919 0.00000 0.04093 0.04082 2.61420 R13 2.02809 0.00032 0.00000 0.00128 0.00128 2.02937 R14 2.86063 0.00298 0.00000 0.00886 0.00888 2.86952 R15 2.62721 0.00272 0.00000 -0.00022 -0.00019 2.62702 R16 2.02630 0.00019 0.00000 0.00071 0.00071 2.02701 R17 2.59214 0.00067 0.00000 0.00593 0.00608 2.59822 R18 2.02602 0.00027 0.00000 0.00043 0.00043 2.02645 R19 2.02970 0.00000 0.00000 0.00014 0.00014 2.02984 R20 2.85992 0.00544 0.00000 0.01416 0.01420 2.87412 R21 2.04359 0.00032 0.00000 0.00099 0.00099 2.04458 R22 2.05064 -0.00023 0.00000 -0.00114 -0.00114 2.04950 R23 2.95761 -0.00307 0.00000 -0.01764 -0.01758 2.94003 R24 2.04542 -0.00081 0.00000 -0.00245 -0.00245 2.04297 R25 2.05047 -0.00019 0.00000 -0.00065 -0.00065 2.04982 A1 1.93673 -0.00146 0.00000 0.00044 0.00038 1.93710 A2 2.21792 -0.00054 0.00000 -0.00183 -0.00185 2.21607 A3 2.10262 0.00053 0.00000 0.00795 0.00801 2.11063 A4 1.55676 0.00026 0.00000 0.00533 0.00532 1.56209 A5 1.88889 -0.00003 0.00000 -0.00477 -0.00483 1.88406 A6 1.88964 0.00003 0.00000 -0.00897 -0.00908 1.88056 A7 1.62960 -0.00012 0.00000 0.00128 0.00139 1.63099 A8 2.21549 -0.00077 0.00000 -0.00551 -0.00558 2.20991 A9 1.88556 0.00058 0.00000 -0.00317 -0.00315 1.88241 A10 1.86713 0.00052 0.00000 0.00540 0.00519 1.87232 A11 2.10637 -0.00005 0.00000 0.00631 0.00635 2.11272 A12 1.53635 0.00045 0.00000 -0.00063 -0.00054 1.53581 A13 1.68490 -0.00049 0.00000 0.00212 0.00223 1.68713 A14 1.85121 0.00044 0.00000 0.00454 0.00438 1.85559 A15 2.14102 -0.00052 0.00000 -0.00272 -0.00270 2.13832 A16 2.29094 0.00009 0.00000 -0.00174 -0.00172 2.28922 A17 1.85055 0.00041 0.00000 0.00627 0.00607 1.85663 A18 2.14157 -0.00097 0.00000 -0.00553 -0.00544 2.13613 A19 2.29101 0.00056 0.00000 -0.00069 -0.00060 2.29042 A20 1.71656 -0.00092 0.00000 -0.01037 -0.01024 1.70631 A21 1.69210 0.00052 0.00000 0.00803 0.00794 1.70003 A22 1.65166 0.00095 0.00000 -0.00512 -0.00509 1.64657 A23 2.08562 -0.00005 0.00000 -0.00161 -0.00151 2.08411 A24 2.07517 0.00032 0.00000 0.01597 0.01562 2.09079 A25 2.05297 -0.00049 0.00000 -0.01144 -0.01119 2.04177 A26 2.07238 -0.00135 0.00000 -0.00114 -0.00146 2.07092 A27 2.09291 0.00157 0.00000 0.00506 0.00517 2.09808 A28 2.08569 -0.00002 0.00000 -0.00084 -0.00070 2.08499 A29 2.08534 -0.00101 0.00000 -0.01070 -0.01086 2.07448 A30 2.08503 0.00033 0.00000 0.00280 0.00268 2.08771 A31 2.08600 0.00061 0.00000 0.00112 0.00099 2.08698 A32 1.70269 0.00027 0.00000 0.00285 0.00307 1.70576 A33 1.71581 0.00056 0.00000 -0.00473 -0.00468 1.71114 A34 1.61098 0.00017 0.00000 0.01957 0.01923 1.63021 A35 2.08039 -0.00152 0.00000 -0.00736 -0.00741 2.07297 A36 2.11122 0.00100 0.00000 0.00026 -0.00009 2.11113 A37 2.03388 0.00019 0.00000 0.00085 0.00108 2.03496 A38 1.92911 0.00082 0.00000 0.00898 0.00918 1.93829 A39 1.86131 0.00031 0.00000 0.00395 0.00431 1.86563 A40 1.96228 -0.00016 0.00000 0.00185 0.00087 1.96315 A41 1.86810 -0.00004 0.00000 -0.00407 -0.00426 1.86384 A42 1.93032 -0.00013 0.00000 0.00022 0.00055 1.93087 A43 1.90895 -0.00081 0.00000 -0.01144 -0.01125 1.89770 A44 1.95516 0.00093 0.00000 0.00641 0.00549 1.96066 A45 1.91285 0.00158 0.00000 0.01868 0.01911 1.93196 A46 1.87704 0.00010 0.00000 0.00460 0.00479 1.88183 A47 1.94151 -0.00192 0.00000 -0.01514 -0.01509 1.92642 A48 1.90900 -0.00054 0.00000 -0.00766 -0.00735 1.90166 A49 1.86495 -0.00014 0.00000 -0.00700 -0.00734 1.85761 D1 -0.13744 -0.00057 0.00000 0.01051 0.01050 -0.12694 D2 2.99952 0.00023 0.00000 0.02552 0.02555 3.02507 D3 0.14804 0.00026 0.00000 -0.02416 -0.02425 0.12379 D4 -3.00348 0.00020 0.00000 -0.01875 -0.01884 -3.02232 D5 0.02222 0.00012 0.00000 -0.01361 -0.01364 0.00858 D6 2.75171 -0.00045 0.00000 -0.01806 -0.01802 2.73369 D7 -1.73414 -0.00056 0.00000 -0.01472 -0.01465 -1.74879 D8 -2.71161 0.00009 0.00000 -0.01896 -0.01896 -2.73057 D9 0.01788 -0.00049 0.00000 -0.02341 -0.02333 -0.00545 D10 1.81522 -0.00059 0.00000 -0.02008 -0.01996 1.79525 D11 1.82605 0.00023 0.00000 -0.01500 -0.01512 1.81092 D12 -1.72765 -0.00035 0.00000 -0.01944 -0.01950 -1.74715 D13 0.06968 -0.00046 0.00000 -0.01611 -0.01613 0.05356 D14 -2.86526 0.00030 0.00000 0.02706 0.02711 -2.83815 D15 0.28746 0.00039 0.00000 0.02104 0.02107 0.30853 D16 -0.09954 0.00005 0.00000 0.02956 0.02957 -0.06997 D17 3.05318 0.00014 0.00000 0.02354 0.02353 3.07670 D18 1.82880 0.00003 0.00000 0.01956 0.01950 1.84830 D19 -1.30167 0.00012 0.00000 0.01354 0.01346 -1.28821 D20 -3.11218 0.00022 0.00000 0.01715 0.01707 -3.09511 D21 -0.99542 0.00009 0.00000 0.01504 0.01504 -0.98038 D22 1.07437 -0.00015 0.00000 0.00372 0.00392 1.07830 D23 0.91825 0.00069 0.00000 0.01916 0.01915 0.93739 D24 3.03500 0.00055 0.00000 0.01706 0.01712 3.05212 D25 -1.17839 0.00031 0.00000 0.00573 0.00600 -1.17239 D26 -1.00944 0.00076 0.00000 0.02545 0.02546 -0.98398 D27 1.10732 0.00063 0.00000 0.02335 0.02343 1.13074 D28 -3.10607 0.00039 0.00000 0.01202 0.01231 -3.09376 D29 0.07034 0.00073 0.00000 0.00869 0.00870 0.07904 D30 -3.06606 -0.00015 0.00000 -0.00811 -0.00816 -3.07422 D31 2.83048 -0.00002 0.00000 0.00145 0.00144 2.83191 D32 -0.30593 -0.00090 0.00000 -0.01536 -0.01542 -0.32135 D33 -1.85421 0.00022 0.00000 0.00280 0.00299 -1.85122 D34 1.29257 -0.00067 0.00000 -0.01400 -0.01386 1.27871 D35 -1.03324 -0.00208 0.00000 -0.00009 -0.00017 -1.03341 D36 3.13617 -0.00071 0.00000 0.00800 0.00790 -3.13911 D37 1.08999 -0.00100 0.00000 0.00408 0.00380 1.09379 D38 3.01271 -0.00152 0.00000 0.00493 0.00494 3.01765 D39 0.89893 -0.00015 0.00000 0.01302 0.01302 0.91195 D40 -1.14725 -0.00044 0.00000 0.00911 0.00892 -1.13833 D41 0.90669 -0.00151 0.00000 -0.00140 -0.00145 0.90524 D42 -1.20708 -0.00014 0.00000 0.00669 0.00662 -1.20046 D43 3.02992 -0.00043 0.00000 0.00277 0.00252 3.03244 D44 -1.11819 -0.00106 0.00000 -0.02478 -0.02486 -1.14305 D45 1.75226 -0.00025 0.00000 -0.01225 -0.01224 1.74002 D46 -2.91445 -0.00110 0.00000 -0.02746 -0.02755 -2.94200 D47 -0.04400 -0.00029 0.00000 -0.01493 -0.01492 -0.05892 D48 0.62779 -0.00041 0.00000 -0.03291 -0.03316 0.59463 D49 -2.78495 0.00041 0.00000 -0.02038 -0.02053 -2.80549 D50 -1.07459 -0.00048 0.00000 0.04596 0.04606 -1.02853 D51 -3.09926 -0.00103 0.00000 0.04393 0.04388 -3.05538 D52 1.09183 -0.00015 0.00000 0.05435 0.05440 1.14623 D53 -2.85817 -0.00004 0.00000 0.05774 0.05789 -2.80027 D54 1.40035 -0.00059 0.00000 0.05571 0.05571 1.45607 D55 -0.69175 0.00030 0.00000 0.06614 0.06624 -0.62551 D56 0.67662 0.00055 0.00000 0.05030 0.05039 0.72701 D57 -1.34805 0.00000 0.00000 0.04827 0.04821 -1.29984 D58 2.84303 0.00088 0.00000 0.05870 0.05874 2.90177 D59 0.01515 0.00071 0.00000 0.01684 0.01676 0.03191 D60 2.90889 0.00048 0.00000 -0.01374 -0.01368 2.89521 D61 -2.85644 -0.00036 0.00000 0.00342 0.00330 -2.85314 D62 0.03730 -0.00059 0.00000 -0.02715 -0.02714 0.01016 D63 1.13605 -0.00032 0.00000 -0.00909 -0.00907 1.12698 D64 2.95036 0.00009 0.00000 -0.01495 -0.01474 2.93562 D65 -0.56195 -0.00089 0.00000 -0.03410 -0.03379 -0.59574 D66 -1.75756 -0.00005 0.00000 0.02127 0.02112 -1.73644 D67 0.05676 0.00036 0.00000 0.01540 0.01544 0.07220 D68 2.82763 -0.00062 0.00000 -0.00375 -0.00360 2.82403 D69 -1.32293 0.00105 0.00000 0.05428 0.05438 -1.26855 D70 0.84085 0.00038 0.00000 0.05288 0.05287 0.89372 D71 2.86208 0.00109 0.00000 0.05689 0.05700 2.91908 D72 0.42642 0.00162 0.00000 0.06974 0.06991 0.49633 D73 2.59020 0.00095 0.00000 0.06835 0.06839 2.65860 D74 -1.67175 0.00166 0.00000 0.07235 0.07253 -1.59922 D75 -3.07647 0.00030 0.00000 0.04941 0.04953 -3.02693 D76 -0.91268 -0.00036 0.00000 0.04801 0.04802 -0.86466 D77 1.10855 0.00035 0.00000 0.05202 0.05216 1.16070 D78 0.16618 -0.00029 0.00000 -0.07555 -0.07542 0.09075 D79 -1.98149 -0.00161 0.00000 -0.09337 -0.09311 -2.07460 D80 2.24562 0.00006 0.00000 -0.07084 -0.07086 2.17476 D81 2.33192 0.00057 0.00000 -0.06230 -0.06233 2.26959 D82 0.18425 -0.00075 0.00000 -0.08012 -0.08001 0.10423 D83 -1.87182 0.00092 0.00000 -0.05759 -0.05777 -1.92959 D84 -1.89806 -0.00005 0.00000 -0.07410 -0.07396 -1.97202 D85 2.23745 -0.00137 0.00000 -0.09192 -0.09164 2.14581 D86 0.18139 0.00031 0.00000 -0.06939 -0.06940 0.11199 Item Value Threshold Converged? Maximum Force 0.009193 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.169634 0.001800 NO RMS Displacement 0.029270 0.001200 NO Predicted change in Energy=-9.402387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.909946 -0.008195 -0.509076 2 6 0 -0.278729 0.640933 0.976673 3 1 0 0.108614 1.252064 1.758016 4 6 0 -0.256582 -0.740415 0.912498 5 1 0 0.146258 -1.403331 1.641014 6 6 0 -1.349652 -1.171077 0.007862 7 6 0 -1.378394 1.119947 0.110866 8 8 0 -1.738281 -2.257810 -0.291555 9 8 0 -1.798942 2.217645 -0.090788 10 6 0 1.301970 1.406481 -0.379382 11 6 0 0.907092 0.736730 -1.523599 12 6 0 0.984426 -0.651129 -1.543892 13 6 0 1.413588 -1.308431 -0.415098 14 1 0 1.078300 2.451773 -0.276457 15 1 0 0.335339 1.244313 -2.275947 16 1 0 0.480206 -1.198768 -2.315765 17 1 0 1.293232 -2.374405 -0.360302 18 6 0 2.445529 0.860893 0.457514 19 1 0 2.421310 1.266439 1.460283 20 1 0 3.365033 1.210027 0.000496 21 6 0 2.465655 -0.694310 0.495506 22 1 0 2.345908 -1.047625 1.510195 23 1 0 3.437381 -1.042393 0.162037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.299932 0.000000 3 H 3.286723 1.064900 0.000000 4 C 2.300137 1.383015 2.195049 0.000000 5 H 3.285920 2.191113 2.658238 1.064177 0.000000 6 C 1.390486 2.317078 3.325837 1.482780 2.226852 7 C 1.392688 1.479304 2.223005 2.315604 3.321573 8 O 2.266617 3.484452 4.464412 2.438783 2.831332 9 O 2.267520 2.436501 2.826516 3.483614 4.460314 10 C 3.512055 2.218910 2.452838 2.950797 3.648660 11 C 3.085428 2.768882 3.416450 3.077444 3.895318 12 C 3.140317 3.101328 3.910471 2.753529 3.378159 13 C 3.570059 2.932743 3.602986 2.207854 2.417173 14 H 3.877520 2.586697 2.553169 3.658632 4.405363 15 H 3.119601 3.364623 4.040337 3.802065 4.731633 16 H 3.224037 3.847159 4.768685 3.342848 3.976113 17 H 3.985152 3.653879 4.363699 2.586865 2.502759 18 C 4.545301 2.781993 2.702867 3.173736 3.437154 19 H 4.925732 2.813422 2.331826 3.390964 3.512292 20 H 5.437750 3.814943 3.700663 4.213320 4.458862 21 C 4.541566 3.089667 3.307256 2.754375 2.682257 22 H 4.823916 3.166163 3.217991 2.687857 2.232062 23 H 5.487610 4.160131 4.346535 3.781501 3.626175 6 7 8 9 10 6 C 0.000000 7 C 2.293519 0.000000 8 O 1.192338 3.420629 0.000000 9 O 3.419800 1.192671 4.480366 0.000000 10 C 3.718180 2.739853 4.762128 3.218218 0.000000 11 C 3.328362 2.835802 4.181291 3.401275 1.383375 12 C 2.850650 3.384945 3.400426 4.253059 2.385514 13 C 2.798795 3.737488 3.294064 4.781080 2.717440 14 H 4.370449 2.821192 5.487579 2.892716 1.073898 15 H 3.726807 2.940956 4.527977 3.205846 2.134861 16 H 2.957768 3.836584 3.184443 4.670858 3.348463 17 H 2.927179 4.423809 3.034533 5.542662 3.780945 18 C 4.328335 3.848332 5.271780 4.489648 1.518482 19 H 4.719233 4.034865 5.726382 4.595774 2.157985 20 H 5.281852 4.745566 6.176973 5.262153 2.106924 21 C 3.875780 4.268043 4.553797 5.197115 2.555957 22 H 3.991166 4.530664 4.625089 5.514064 3.268477 23 H 4.791243 5.279207 5.335771 6.173398 3.293949 11 12 13 14 15 11 C 0.000000 12 C 1.390161 0.000000 13 C 2.380755 1.374919 0.000000 14 H 2.127450 3.353089 3.777667 0.000000 15 H 1.072646 2.133054 3.337945 2.451103 0.000000 16 H 2.134459 1.072350 2.120322 4.224091 2.447697 17 H 3.343879 2.113274 1.074146 4.831689 4.205042 18 C 2.511376 2.902871 2.555840 2.222370 3.474438 19 H 3.387772 3.842755 3.341034 2.494987 4.279156 20 H 2.930588 3.393571 3.213018 2.616827 3.789777 21 C 2.924684 2.520922 1.520917 3.523992 3.997181 22 H 3.802370 3.367238 2.154993 4.128528 4.861094 23 H 3.522643 3.013349 2.121226 4.238719 4.560203 16 17 18 19 20 16 H 0.000000 17 H 2.422183 0.000000 18 C 3.974390 3.530405 0.000000 19 H 4.909549 4.224078 1.081943 0.000000 20 H 4.414701 4.155801 1.084550 1.739187 0.000000 21 C 3.478467 2.220293 1.555797 2.185703 2.163427 22 H 4.259303 2.523337 2.181857 2.315830 2.900827 23 H 3.861197 2.577686 2.166466 2.836996 2.259364 21 22 23 21 C 0.000000 22 H 1.081094 0.000000 23 H 1.084719 1.734610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.016656 0.032112 0.324804 2 6 0 0.316938 0.684439 -1.080585 3 1 0 -0.115780 1.312919 -1.823404 4 6 0 0.342211 -0.698323 -1.072812 5 1 0 -0.062483 -1.344771 -1.814972 6 6 0 1.478042 -1.127480 -0.221724 7 6 0 1.428259 1.165481 -0.230935 8 8 0 1.911745 -2.211486 0.020150 9 8 0 1.819019 2.267886 0.002461 10 6 0 -1.242435 1.340522 0.355196 11 6 0 -0.788304 0.639175 1.457741 12 6 0 -0.819392 -0.750208 1.423167 13 6 0 -1.263762 -1.375857 0.282334 14 1 0 -1.056663 2.396124 0.288485 15 1 0 -0.209002 1.135307 2.211950 16 1 0 -0.272317 -1.310919 2.155456 17 1 0 -1.110401 -2.434044 0.179810 18 6 0 -2.394466 0.790340 -0.466942 19 1 0 -2.416629 1.236454 -1.452382 20 1 0 -3.309352 1.089269 0.032932 21 6 0 -2.364845 -0.761860 -0.568437 22 1 0 -2.267101 -1.069816 -1.600123 23 1 0 -3.313116 -1.155994 -0.219073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385530 0.8959490 0.6728796 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 824.9746277179 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000197 -0.003448 0.001152 Ang= 0.42 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) = -605.609780845 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 8 0.000518146 0.000375876 -0.001850310 2 6 0.002985459 -0.007695509 -0.004424752 3 1 -0.001204149 -0.000108484 0.000712877 4 6 0.002552495 0.008382206 -0.001609588 5 1 -0.002194728 -0.000688299 0.001244087 6 6 0.001163240 -0.002361719 0.002132663 7 6 -0.002203053 0.002157367 0.003150319 8 8 0.000239286 0.000628389 -0.000022780 9 8 0.000450528 -0.000582135 -0.000304449 10 6 -0.006086807 -0.005785109 -0.002813585 11 6 0.003594493 0.005344980 0.005848316 12 6 -0.000663592 0.000079217 0.000921083 13 6 -0.002655875 -0.000257815 0.003976689 14 1 0.000733289 0.000041579 -0.001196666 15 1 0.001273686 0.000648787 0.000162252 16 1 0.000935431 0.000092275 -0.000630024 17 1 0.001062563 -0.000149952 -0.000108909 18 6 0.000782197 0.001406301 -0.001907764 19 1 -0.000771344 0.000821031 -0.000688226 20 1 0.000225604 0.000539020 -0.000379272 21 6 0.000016581 -0.001095733 -0.000741509 22 1 -0.000322252 -0.001690282 -0.000094695 23 1 -0.000431197 -0.000101990 -0.001375758 ------------------------------------------------------------------- Cartesian Forces: Max 0.008382206 RMS 0.002443049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008568773 RMS 0.001063858 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 14 15 16 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 --- -0.07841 -0.00454 0.00556 0.01106 0.01305 Eigenvalues --- 0.01566 0.01688 0.01906 0.02179 0.02346 Eigenvalues --- 0.02597 0.03220 0.03443 0.04035 0.04410 Eigenvalues --- 0.04789 0.05064 0.05102 0.05763 0.06309 Eigenvalues --- 0.07095 0.07268 0.07473 0.07933 0.08243 Eigenvalues --- 0.08480 0.09146 0.09929 0.10498 0.10815 Eigenvalues --- 0.11116 0.12689 0.13016 0.14276 0.15391 Eigenvalues --- 0.15614 0.19470 0.20093 0.22814 0.24985 Eigenvalues --- 0.25776 0.26789 0.27892 0.29392 0.29760 Eigenvalues --- 0.30418 0.35502 0.35521 0.35780 0.35794 Eigenvalues --- 0.35803 0.35811 0.36022 0.36024 0.36400 Eigenvalues --- 0.37064 0.37108 0.40005 0.42805 0.58104 Eigenvalues --- 0.65366 1.10357 1.149121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65390 0.56962 -0.17080 0.12391 -0.11007 D6 D8 D48 R12 R17 1 0.10658 -0.10342 -0.10312 -0.10272 -0.10142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07720 0.03046 -0.00055 -0.07841 2 R2 0.07658 0.03554 -0.00149 -0.00454 3 R3 0.00117 -0.00435 0.00004 0.00556 4 R4 -0.00280 -0.17080 0.00080 0.01106 5 R5 -0.00074 -0.00484 0.00003 0.01305 6 R6 -0.49270 0.65390 -0.00024 0.01566 7 R7 0.00121 -0.00340 0.00006 0.01688 8 R8 -0.00087 -0.00398 -0.00030 0.01906 9 R9 -0.42685 0.56962 -0.00081 0.02179 10 R10 -0.00021 0.00817 0.00000 0.02346 11 R11 -0.00023 0.00863 -0.00002 0.02597 12 R12 0.00577 -0.10272 -0.00070 0.03220 13 R13 0.00040 -0.00163 0.00038 0.03443 14 R14 0.00115 -0.00303 -0.00062 0.04035 15 R15 -0.10395 0.12391 0.00023 0.04410 16 R16 -0.00012 0.00286 -0.00005 0.04789 17 R17 0.00858 -0.10142 -0.00018 0.05064 18 R18 -0.00009 0.00203 0.00027 0.05102 19 R19 0.00039 -0.00284 0.00194 0.05763 20 R20 0.00855 -0.00178 0.00043 0.06309 21 R21 0.00015 0.00013 -0.00080 0.07095 22 R22 -0.00020 0.00063 0.00059 0.07268 23 R23 -0.10103 0.02314 -0.00039 0.07473 24 R24 0.00020 -0.00032 0.00047 0.07933 25 R25 -0.00022 0.00103 0.00032 0.08243 26 A1 0.05033 -0.03550 0.00102 0.08480 27 A2 0.06816 0.00206 0.00052 0.09146 28 A3 -0.14960 0.00647 0.00182 0.09929 29 A4 0.02514 -0.04348 -0.00145 0.10498 30 A5 0.03893 0.03161 -0.00211 0.10815 31 A6 0.01020 -0.01220 -0.00018 0.11116 32 A7 0.04818 -0.04305 0.00022 0.12689 33 A8 0.07682 -0.00262 -0.00036 0.13016 34 A9 0.03803 0.03410 -0.00150 0.14276 35 A10 0.06671 -0.01626 0.00001 0.15391 36 A11 -0.15981 0.00729 -0.00032 0.15614 37 A12 -0.00775 -0.03742 0.00235 0.19470 38 A13 0.03039 -0.03920 0.00101 0.20093 39 A14 -0.08096 -0.01268 0.00382 0.22814 40 A15 0.06962 0.01924 0.00007 0.24985 41 A16 0.01008 -0.00659 -0.00041 0.25776 42 A17 -0.08093 -0.01212 0.00125 0.26789 43 A18 0.06992 0.01513 -0.00432 0.27892 44 A19 0.01047 -0.00299 0.00327 0.29392 45 A20 0.01159 -0.03955 -0.00817 0.29760 46 A21 0.01960 0.00286 -0.00488 0.30418 47 A22 0.00610 -0.05106 0.00031 0.35502 48 A23 0.02110 0.01399 0.00091 0.35521 49 A24 -0.06692 0.02569 0.00011 0.35780 50 A25 0.03122 -0.00580 0.00040 0.35794 51 A26 0.02588 0.01423 -0.00004 0.35803 52 A27 -0.00505 0.00333 0.00091 0.35811 53 A28 -0.02089 -0.01853 -0.00019 0.36022 54 A29 0.02797 0.01190 -0.00034 0.36024 55 A30 -0.02108 -0.01944 -0.00209 0.36400 56 A31 -0.00675 0.00307 -0.00062 0.37064 57 A32 -0.01878 -0.01342 0.00024 0.37108 58 A33 0.07374 -0.03826 0.00058 0.40005 59 A34 -0.01370 -0.03496 0.00236 0.42805 60 A35 0.02582 0.01316 -0.00034 0.58104 61 A36 -0.07601 0.01835 0.00003 0.65366 62 A37 0.03473 0.00109 0.00000 1.10357 63 A38 -0.00080 0.00691 -0.00100 1.14912 64 A39 0.00064 -0.01637 0.000001000.00000 65 A40 0.01953 0.01332 0.000001000.00000 66 A41 0.00038 -0.00645 0.000001000.00000 67 A42 -0.01672 0.01122 0.000001000.00000 68 A43 -0.00342 -0.01123 0.000001000.00000 69 A44 0.02713 0.01134 0.000001000.00000 70 A45 -0.00351 0.00503 0.000001000.00000 71 A46 -0.00165 -0.01213 0.000001000.00000 72 A47 -0.01841 0.01351 0.000001000.00000 73 A48 -0.00635 -0.01280 0.000001000.00000 74 A49 0.00178 -0.00703 0.000001000.00000 75 D1 -0.24199 0.03990 0.000001000.00000 76 D2 -0.12904 0.04298 0.000001000.00000 77 D3 0.24160 -0.04089 0.000001000.00000 78 D4 0.13038 -0.03625 0.000001000.00000 79 D5 0.00407 0.00537 0.000001000.00000 80 D6 -0.15115 0.10658 0.000001000.00000 81 D7 -0.07510 0.06948 0.000001000.00000 82 D8 0.15378 -0.10342 0.000001000.00000 83 D9 -0.00144 -0.00221 0.000001000.00000 84 D10 0.07461 -0.03931 0.000001000.00000 85 D11 0.08118 -0.06264 0.000001000.00000 86 D12 -0.07404 0.03857 0.000001000.00000 87 D13 0.00201 0.00147 0.000001000.00000 88 D14 -0.05786 -0.07619 0.000001000.00000 89 D15 0.06684 -0.08147 0.000001000.00000 90 D16 -0.14043 0.02303 0.000001000.00000 91 D17 -0.01573 0.01776 0.000001000.00000 92 D18 -0.10484 -0.00002 0.000001000.00000 93 D19 0.01986 -0.00529 0.000001000.00000 94 D20 0.05106 -0.02207 0.000001000.00000 95 D21 0.08030 -0.01617 0.000001000.00000 96 D22 0.11633 -0.03122 0.000001000.00000 97 D23 -0.03517 -0.00369 0.000001000.00000 98 D24 -0.00592 0.00221 0.000001000.00000 99 D25 0.03011 -0.01284 0.000001000.00000 100 D26 -0.09598 -0.01954 0.000001000.00000 101 D27 -0.06673 -0.01364 0.000001000.00000 102 D28 -0.03070 -0.02868 0.000001000.00000 103 D29 0.14238 -0.01938 0.000001000.00000 104 D30 0.01629 -0.02262 0.000001000.00000 105 D31 0.06146 0.07173 0.000001000.00000 106 D32 -0.06464 0.06849 0.000001000.00000 107 D33 0.04926 0.00499 0.000001000.00000 108 D34 -0.07684 0.00175 0.000001000.00000 109 D35 0.04916 -0.01003 0.000001000.00000 110 D36 0.00912 -0.01116 0.000001000.00000 111 D37 -0.03404 -0.00025 0.000001000.00000 112 D38 -0.04306 0.00971 0.000001000.00000 113 D39 -0.08309 0.00857 0.000001000.00000 114 D40 -0.12626 0.01948 0.000001000.00000 115 D41 0.11791 0.00783 0.000001000.00000 116 D42 0.07788 0.00669 0.000001000.00000 117 D43 0.03471 0.01761 0.000001000.00000 118 D44 0.03245 -0.02523 0.000001000.00000 119 D45 0.02913 -0.03218 0.000001000.00000 120 D46 -0.00347 -0.00825 0.000001000.00000 121 D47 -0.00678 -0.01519 0.000001000.00000 122 D48 0.03091 -0.10312 0.000001000.00000 123 D49 0.02759 -0.11007 0.000001000.00000 124 D50 -0.01031 -0.00731 0.000001000.00000 125 D51 -0.01072 0.00621 0.000001000.00000 126 D52 -0.01827 0.02283 0.000001000.00000 127 D53 -0.01452 0.06455 0.000001000.00000 128 D54 -0.01493 0.07807 0.000001000.00000 129 D55 -0.02248 0.09469 0.000001000.00000 130 D56 0.02058 -0.03224 0.000001000.00000 131 D57 0.02017 -0.01872 0.000001000.00000 132 D58 0.01262 -0.00210 0.000001000.00000 133 D59 0.00071 0.01554 0.000001000.00000 134 D60 0.00023 -0.00179 0.000001000.00000 135 D61 0.00167 0.01917 0.000001000.00000 136 D62 0.00119 0.00184 0.000001000.00000 137 D63 -0.07761 0.03364 0.000001000.00000 138 D64 0.00470 -0.01569 0.000001000.00000 139 D65 -0.03212 0.07940 0.000001000.00000 140 D66 -0.07481 0.05461 0.000001000.00000 141 D67 0.00751 0.00529 0.000001000.00000 142 D68 -0.02932 0.10038 0.000001000.00000 143 D69 0.07351 -0.04308 0.000001000.00000 144 D70 0.06668 -0.01339 0.000001000.00000 145 D71 0.06595 -0.02610 0.000001000.00000 146 D72 0.02925 -0.07742 0.000001000.00000 147 D73 0.02242 -0.04773 0.000001000.00000 148 D74 0.02169 -0.06043 0.000001000.00000 149 D75 -0.00802 0.01816 0.000001000.00000 150 D76 -0.01485 0.04785 0.000001000.00000 151 D77 -0.01557 0.03515 0.000001000.00000 152 D78 -0.00387 -0.00607 0.000001000.00000 153 D79 -0.00524 -0.03095 0.000001000.00000 154 D80 0.00682 -0.02264 0.000001000.00000 155 D81 -0.00315 0.02156 0.000001000.00000 156 D82 -0.00452 -0.00332 0.000001000.00000 157 D83 0.00754 0.00500 0.000001000.00000 158 D84 -0.01429 0.01348 0.000001000.00000 159 D85 -0.01565 -0.01140 0.000001000.00000 160 D86 -0.00360 -0.00309 0.000001000.00000 RFO step: Lambda0=3.889591526D-06 Lambda=-5.06418748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07342470 RMS(Int)= 0.00259446 Iteration 2 RMS(Cart)= 0.00331295 RMS(Int)= 0.00060693 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00060692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62764 0.00070 0.00000 0.00038 0.00051 2.62815 R2 2.63180 0.00016 0.00000 -0.01057 -0.01041 2.62139 R3 2.01237 0.00002 0.00000 -0.00038 -0.00038 2.01199 R4 2.61352 -0.00557 0.00000 -0.03848 -0.03900 2.57452 R5 2.79548 0.00019 0.00000 0.00089 0.00083 2.79631 R6 4.19313 -0.00064 0.00000 -0.03060 -0.03070 4.16243 R7 2.01100 0.00045 0.00000 0.00083 0.00083 2.01183 R8 2.80205 -0.00124 0.00000 -0.01639 -0.01645 2.78560 R9 4.17224 -0.00118 0.00000 0.03154 0.03143 4.20367 R10 2.25319 -0.00065 0.00000 -0.00088 -0.00088 2.25232 R11 2.25382 -0.00064 0.00000 -0.00027 -0.00027 2.25356 R12 2.61420 -0.00857 0.00000 -0.06627 -0.06597 2.54823 R13 2.02937 -0.00023 0.00000 -0.00158 -0.00158 2.02779 R14 2.86952 -0.00154 0.00000 -0.01103 -0.01098 2.85853 R15 2.62702 0.00101 0.00000 -0.00741 -0.00738 2.61964 R16 2.02701 -0.00049 0.00000 -0.00241 -0.00241 2.02460 R17 2.59822 0.00006 0.00000 0.00208 0.00182 2.60004 R18 2.02645 -0.00003 0.00000 -0.00017 -0.00017 2.02628 R19 2.02984 0.00002 0.00000 -0.00032 -0.00032 2.02952 R20 2.87412 -0.00302 0.00000 -0.02712 -0.02692 2.84720 R21 2.04458 -0.00031 0.00000 -0.00167 -0.00167 2.04291 R22 2.04950 0.00052 0.00000 0.00270 0.00270 2.05221 R23 2.94003 0.00127 0.00000 0.01564 0.01595 2.95598 R24 2.04297 0.00050 0.00000 0.00171 0.00171 2.04469 R25 2.04982 0.00007 0.00000 0.00090 0.00090 2.05072 A1 1.93710 -0.00117 0.00000 -0.00448 -0.00483 1.93228 A2 2.21607 -0.00063 0.00000 -0.00559 -0.00608 2.20999 A3 2.11063 -0.00077 0.00000 -0.01030 -0.01038 2.10025 A4 1.56209 0.00059 0.00000 0.00859 0.00933 1.57141 A5 1.88406 0.00106 0.00000 0.00398 0.00415 1.88821 A6 1.88056 0.00071 0.00000 0.00901 0.00738 1.88793 A7 1.63099 -0.00069 0.00000 0.01083 0.01161 1.64259 A8 2.20991 0.00022 0.00000 0.00545 0.00501 2.21492 A9 1.88241 0.00076 0.00000 0.00656 0.00648 1.88889 A10 1.87232 0.00027 0.00000 0.00095 -0.00077 1.87155 A11 2.11272 -0.00111 0.00000 0.00208 0.00199 2.11471 A12 1.53581 0.00060 0.00000 0.01323 0.01387 1.54969 A13 1.68713 -0.00083 0.00000 -0.05337 -0.05245 1.63468 A14 1.85559 -0.00004 0.00000 -0.00562 -0.00635 1.84924 A15 2.13832 -0.00010 0.00000 0.00074 0.00086 2.13918 A16 2.28922 0.00013 0.00000 0.00456 0.00471 2.29393 A17 1.85663 -0.00073 0.00000 -0.00815 -0.00884 1.84779 A18 2.13613 0.00025 0.00000 0.00670 0.00683 2.14295 A19 2.29042 0.00048 0.00000 0.00132 0.00149 2.29191 A20 1.70631 0.00021 0.00000 0.00637 0.00687 1.71319 A21 1.70003 0.00077 0.00000 0.01992 0.02050 1.72053 A22 1.64657 0.00037 0.00000 -0.00893 -0.01019 1.63639 A23 2.08411 -0.00052 0.00000 -0.01075 -0.01104 2.07307 A24 2.09079 0.00022 0.00000 0.01286 0.01228 2.10307 A25 2.04177 -0.00021 0.00000 -0.00875 -0.00792 2.03386 A26 2.07092 0.00072 0.00000 0.00512 0.00456 2.07548 A27 2.09808 -0.00102 0.00000 -0.01760 -0.01753 2.08055 A28 2.08499 0.00029 0.00000 0.00516 0.00513 2.09013 A29 2.07448 -0.00033 0.00000 0.00664 0.00567 2.08015 A30 2.08771 -0.00006 0.00000 -0.00972 -0.00939 2.07832 A31 2.08698 0.00048 0.00000 0.00125 0.00175 2.08874 A32 1.70576 -0.00074 0.00000 0.00104 0.00080 1.70656 A33 1.71114 0.00063 0.00000 -0.00778 -0.00735 1.70378 A34 1.63021 0.00099 0.00000 0.01296 0.01270 1.64291 A35 2.07297 0.00106 0.00000 0.01971 0.01984 2.09281 A36 2.11113 -0.00099 0.00000 -0.02403 -0.02479 2.08634 A37 2.03496 -0.00041 0.00000 0.00158 0.00228 2.03724 A38 1.93829 -0.00057 0.00000 -0.01731 -0.01629 1.92200 A39 1.86563 -0.00046 0.00000 -0.00142 -0.00075 1.86488 A40 1.96315 -0.00003 0.00000 0.00315 0.00031 1.96346 A41 1.86384 0.00004 0.00000 -0.00686 -0.00743 1.85640 A42 1.93087 0.00029 0.00000 0.01303 0.01378 1.94466 A43 1.89770 0.00074 0.00000 0.00893 0.00982 1.90752 A44 1.96066 -0.00061 0.00000 -0.00228 -0.00500 1.95566 A45 1.93196 -0.00089 0.00000 -0.00299 -0.00230 1.92966 A46 1.88183 -0.00023 0.00000 -0.02313 -0.02232 1.85951 A47 1.92642 0.00116 0.00000 0.02370 0.02464 1.95106 A48 1.90166 0.00048 0.00000 0.00254 0.00294 1.90460 A49 1.85761 0.00012 0.00000 0.00123 0.00064 1.85824 D1 -0.12694 -0.00056 0.00000 -0.05685 -0.05645 -0.18339 D2 3.02507 -0.00048 0.00000 -0.02802 -0.02759 2.99748 D3 0.12379 0.00090 0.00000 0.04912 0.04866 0.17245 D4 -3.02232 0.00017 0.00000 0.02234 0.02162 -3.00070 D5 0.00858 0.00024 0.00000 -0.08213 -0.08216 -0.07359 D6 2.73369 -0.00035 0.00000 -0.04603 -0.04581 2.68788 D7 -1.74879 -0.00087 0.00000 -0.10295 -0.10234 -1.85114 D8 -2.73057 0.00123 0.00000 -0.04862 -0.04892 -2.77949 D9 -0.00545 0.00064 0.00000 -0.01253 -0.01257 -0.01802 D10 1.79525 0.00012 0.00000 -0.06945 -0.06910 1.72615 D11 1.81092 0.00132 0.00000 -0.06571 -0.06643 1.74449 D12 -1.74715 0.00073 0.00000 -0.02961 -0.03008 -1.77722 D13 0.05356 0.00021 0.00000 -0.08653 -0.08661 -0.03306 D14 -2.83815 -0.00013 0.00000 0.00851 0.00839 -2.82975 D15 0.30853 0.00069 0.00000 0.03856 0.03865 0.34718 D16 -0.06997 -0.00105 0.00000 -0.02156 -0.02149 -0.09145 D17 3.07670 -0.00023 0.00000 0.00849 0.00877 3.08547 D18 1.84830 -0.00036 0.00000 -0.00726 -0.00849 1.83982 D19 -1.28821 0.00047 0.00000 0.02279 0.02177 -1.26644 D20 -3.09511 0.00031 0.00000 0.07705 0.07696 -3.01814 D21 -0.98038 0.00000 0.00000 0.07215 0.07227 -0.90811 D22 1.07830 -0.00002 0.00000 0.06463 0.06534 1.14364 D23 0.93739 0.00057 0.00000 0.07738 0.07779 1.01519 D24 3.05212 0.00027 0.00000 0.07247 0.07310 3.12522 D25 -1.17239 0.00024 0.00000 0.06495 0.06617 -1.10622 D26 -0.98398 -0.00044 0.00000 0.06758 0.06765 -0.91633 D27 1.13074 -0.00074 0.00000 0.06267 0.06296 1.19370 D28 -3.09376 -0.00077 0.00000 0.05515 0.05603 -3.03773 D29 0.07904 -0.00001 0.00000 0.04194 0.04176 0.12080 D30 -3.07422 -0.00011 0.00000 0.00960 0.00928 -3.06495 D31 2.83191 -0.00021 0.00000 0.07651 0.07640 2.90831 D32 -0.32135 -0.00032 0.00000 0.04417 0.04391 -0.27743 D33 -1.85122 -0.00016 0.00000 0.06001 0.06111 -1.79011 D34 1.27871 -0.00027 0.00000 0.02767 0.02863 1.30733 D35 -1.03341 0.00114 0.00000 0.09467 0.09425 -0.93916 D36 -3.13911 0.00006 0.00000 0.07583 0.07524 -3.06387 D37 1.09379 0.00021 0.00000 0.07285 0.07158 1.16537 D38 3.01765 0.00063 0.00000 0.08382 0.08389 3.10154 D39 0.91195 -0.00044 0.00000 0.06498 0.06488 0.97683 D40 -1.13833 -0.00029 0.00000 0.06200 0.06121 -1.07711 D41 0.90524 0.00171 0.00000 0.08177 0.08180 0.98704 D42 -1.20046 0.00063 0.00000 0.06293 0.06279 -1.13767 D43 3.03244 0.00078 0.00000 0.05995 0.05913 3.09157 D44 -1.14305 0.00075 0.00000 0.01781 0.01868 -1.12437 D45 1.74002 0.00079 0.00000 -0.01311 -0.01234 1.72768 D46 -2.94200 -0.00015 0.00000 -0.00665 -0.00656 -2.94856 D47 -0.05892 -0.00011 0.00000 -0.03757 -0.03758 -0.09650 D48 0.59463 0.00136 0.00000 0.01417 0.01379 0.60841 D49 -2.80549 0.00140 0.00000 -0.01675 -0.01724 -2.82272 D50 -1.02853 -0.00074 0.00000 0.08029 0.08029 -0.94824 D51 -3.05538 -0.00023 0.00000 0.09842 0.09794 -2.95743 D52 1.14623 -0.00082 0.00000 0.08654 0.08617 1.23240 D53 -2.80027 -0.00126 0.00000 0.07571 0.07606 -2.72422 D54 1.45607 -0.00074 0.00000 0.09384 0.09371 1.54978 D55 -0.62551 -0.00133 0.00000 0.08196 0.08195 -0.54357 D56 0.72701 0.00029 0.00000 0.09664 0.09679 0.82380 D57 -1.29984 0.00081 0.00000 0.11477 0.11444 -1.18539 D58 2.90177 0.00021 0.00000 0.10289 0.10268 3.00444 D59 0.03191 -0.00034 0.00000 -0.04944 -0.04962 -0.01771 D60 2.89521 0.00011 0.00000 -0.05654 -0.05706 2.83815 D61 -2.85314 -0.00018 0.00000 -0.01531 -0.01500 -2.86814 D62 0.01016 0.00027 0.00000 -0.02241 -0.02245 -0.01229 D63 1.12698 -0.00019 0.00000 0.00360 0.00265 1.12962 D64 2.93562 0.00039 0.00000 0.00047 -0.00007 2.93555 D65 -0.59574 -0.00068 0.00000 -0.00694 -0.00713 -0.60287 D66 -1.73644 -0.00055 0.00000 0.01248 0.01194 -1.72451 D67 0.07220 0.00003 0.00000 0.00935 0.00922 0.08142 D68 2.82403 -0.00104 0.00000 0.00194 0.00215 2.82618 D69 -1.26855 0.00077 0.00000 0.09117 0.09153 -1.17702 D70 0.89372 0.00117 0.00000 0.11820 0.11835 1.01207 D71 2.91908 0.00070 0.00000 0.10469 0.10526 3.02435 D72 0.49633 0.00034 0.00000 0.09617 0.09565 0.59198 D73 2.65860 0.00074 0.00000 0.12320 0.12247 2.78107 D74 -1.59922 0.00027 0.00000 0.10970 0.10938 -1.48984 D75 -3.02693 -0.00039 0.00000 0.09296 0.09282 -2.93411 D76 -0.86466 0.00001 0.00000 0.11999 0.11964 -0.74502 D77 1.16070 -0.00046 0.00000 0.10648 0.10655 1.26726 D78 0.09075 -0.00025 0.00000 -0.13238 -0.13246 -0.04170 D79 -2.07460 0.00048 0.00000 -0.14454 -0.14440 -2.21899 D80 2.17476 -0.00060 0.00000 -0.16102 -0.16135 2.01341 D81 2.26959 -0.00080 0.00000 -0.14280 -0.14311 2.12648 D82 0.10423 -0.00006 0.00000 -0.15496 -0.15505 -0.05081 D83 -1.92959 -0.00115 0.00000 -0.17144 -0.17200 -2.10159 D84 -1.97202 -0.00014 0.00000 -0.13835 -0.13816 -2.11018 D85 2.14581 0.00059 0.00000 -0.15050 -0.15010 1.99571 D86 0.11199 -0.00049 0.00000 -0.16698 -0.16705 -0.05507 Item Value Threshold Converged? Maximum Force 0.008569 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.323845 0.001800 NO RMS Displacement 0.073412 0.001200 NO Predicted change in Energy=-2.813258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.851708 -0.074012 -0.551801 2 6 0 -0.293385 0.670359 0.949571 3 1 0 0.041732 1.322554 1.721534 4 6 0 -0.249214 -0.691261 0.959845 5 1 0 0.181799 -1.311266 1.710329 6 6 0 -1.315762 -1.193824 0.075082 7 6 0 -1.378015 1.090370 0.034796 8 8 0 -1.687139 -2.301214 -0.162261 9 8 0 -1.802853 2.170458 -0.239160 10 6 0 1.314921 1.399872 -0.366820 11 6 0 0.937468 0.769479 -1.497523 12 6 0 0.958369 -0.616206 -1.531337 13 6 0 1.382649 -1.308090 -0.420330 14 1 0 1.130477 2.453083 -0.276352 15 1 0 0.384929 1.311166 -2.238545 16 1 0 0.408321 -1.127165 -2.296914 17 1 0 1.227825 -2.369060 -0.358740 18 6 0 2.417244 0.830176 0.498342 19 1 0 2.312952 1.184042 1.514507 20 1 0 3.352206 1.238761 0.126510 21 6 0 2.476620 -0.731868 0.440636 22 1 0 2.453614 -1.171419 1.429066 23 1 0 3.416265 -1.035577 -0.009334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.288357 0.000000 3 H 3.271630 1.064701 0.000000 4 C 2.287807 1.362375 2.172619 0.000000 5 H 3.283775 2.175176 2.637565 1.064614 0.000000 6 C 1.390755 2.298949 3.299357 1.474076 2.220477 7 C 1.387180 1.479745 2.216907 2.303068 3.317874 8 O 2.266992 3.465396 4.435017 2.432838 2.824805 9 O 2.266666 2.437595 2.822367 3.469992 4.456652 10 C 3.497727 2.202662 2.447082 2.929061 3.598442 11 C 3.063555 2.741002 3.386822 3.095260 3.897544 12 C 3.024896 3.062195 3.896175 2.769455 3.405080 13 C 3.464289 2.932572 3.647729 2.224486 2.445764 14 H 3.918611 2.590053 2.540671 3.649470 4.360873 15 H 3.125119 3.321871 3.974939 3.826428 4.744683 16 H 3.043399 3.776658 4.720533 3.350947 4.017860 17 H 3.845522 3.641954 4.400270 2.595249 2.548362 18 C 4.488240 2.752572 2.716927 3.104473 3.324440 19 H 4.816297 2.715881 2.284838 3.223213 3.287357 20 H 5.409639 3.780323 3.675644 4.170090 4.366073 21 C 4.489112 3.146138 3.433662 2.775139 2.685894 22 H 4.864559 3.341865 3.481754 2.784959 2.293427 23 H 5.382417 4.194188 4.465888 3.807045 3.673556 6 7 8 9 10 6 C 0.000000 7 C 2.285398 0.000000 8 O 1.191875 3.411339 0.000000 9 O 3.413854 1.192530 4.473830 0.000000 10 C 3.720623 2.740254 4.769932 3.214128 0.000000 11 C 3.377084 2.795074 4.254485 3.324993 1.348465 12 C 2.843571 3.289964 3.422329 4.130322 2.355377 13 C 2.745891 3.685244 3.236742 4.720227 2.709337 14 H 4.405397 2.871643 5.527687 2.947149 1.073060 15 H 3.810537 2.885274 4.653355 3.085825 2.091916 16 H 2.933133 3.680399 3.213423 4.471908 3.306524 17 H 2.835351 4.348900 2.922366 5.459536 3.769947 18 C 4.267442 3.832306 5.204609 4.488817 1.512671 19 H 4.570969 3.977632 5.564107 4.581290 2.140570 20 H 5.264033 4.733437 6.165209 5.251325 2.102346 21 C 3.837864 4.282928 4.490348 5.215315 2.558485 22 H 4.005243 4.662731 4.577618 5.662917 3.336670 23 H 4.735425 5.244685 5.260223 6.129492 3.236488 11 12 13 14 15 11 C 0.000000 12 C 1.386255 0.000000 13 C 2.382189 1.375883 0.000000 14 H 2.088788 3.320413 3.772366 0.000000 15 H 1.071372 2.131604 3.340936 2.389565 0.000000 16 H 2.125154 1.072259 2.122172 4.174010 2.439142 17 H 3.351352 2.126050 1.073975 4.823829 4.217606 18 C 2.485336 2.887894 2.546866 2.211277 3.442703 19 H 3.337087 3.788529 3.289343 2.493168 4.221236 20 H 2.947655 3.452508 3.265675 2.563778 3.795189 21 C 2.894736 2.491414 1.506674 3.531301 3.965750 22 H 3.825011 3.362738 2.141474 4.218549 4.888154 23 H 3.408426 2.921236 2.092551 4.179339 4.434589 16 17 18 19 20 16 H 0.000000 17 H 2.443441 0.000000 18 C 3.959849 3.519150 0.000000 19 H 4.847290 4.160660 1.081060 0.000000 20 H 4.487432 4.214835 1.085981 1.734814 0.000000 21 C 3.453737 2.208821 1.564237 2.202430 2.179152 22 H 4.250659 2.476520 2.207703 2.361203 2.883242 23 H 3.780097 2.586412 2.176422 2.909656 2.279291 21 22 23 21 C 0.000000 22 H 1.082002 0.000000 23 H 1.085193 1.736129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.970451 0.013946 0.358679 2 6 0 0.328782 0.662772 -1.097524 3 1 0 -0.061275 1.284886 -1.868509 4 6 0 0.341742 -0.699441 -1.080920 5 1 0 -0.089624 -1.351721 -1.803317 6 6 0 1.459872 -1.139483 -0.227077 7 6 0 1.427139 1.145676 -0.231462 8 8 0 1.885978 -2.225533 0.016840 9 8 0 1.815679 2.247733 0.006518 10 6 0 -1.260149 1.351222 0.263746 11 6 0 -0.815752 0.759840 1.391193 12 6 0 -0.776947 -0.624561 1.451432 13 6 0 -1.211611 -1.355600 0.369904 14 1 0 -1.123691 2.409148 0.147010 15 1 0 -0.260088 1.338736 2.101090 16 1 0 -0.178480 -1.096804 2.205463 17 1 0 -1.014503 -2.410258 0.322299 18 6 0 -2.368060 0.719053 -0.549316 19 1 0 -2.315645 1.056479 -1.575029 20 1 0 -3.305349 1.095889 -0.150770 21 6 0 -2.359367 -0.842637 -0.460513 22 1 0 -2.353641 -1.300600 -1.440801 23 1 0 -3.268457 -1.175965 0.029479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442890 0.9116435 0.6818990 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 829.1646760622 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= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.019460 0.000157 -0.001255 Ang= 2.23 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) = -605.608765380 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 8 -0.006164326 -0.000563870 -0.001501078 2 6 -0.001897172 0.010087639 0.003604371 3 1 0.001074833 0.000777330 -0.000352497 4 6 0.003332228 -0.007068084 0.001338159 5 1 -0.002084937 -0.000194717 0.001093614 6 6 0.003081498 -0.005030270 -0.004347823 7 6 0.001258174 0.004467673 0.000029085 8 8 -0.001482653 -0.000380566 0.000960556 9 8 -0.000795231 -0.000814165 0.000813082 10 6 0.007750930 0.012658461 0.018525782 11 6 -0.008690616 -0.003992373 -0.017332113 12 6 -0.001725922 -0.014031064 0.000521941 13 6 -0.004754511 0.002186804 -0.005903267 14 1 -0.000001756 0.000901393 0.001530873 15 1 0.000605929 -0.000985269 -0.002537881 16 1 0.001643135 -0.000643324 -0.000998969 17 1 -0.000262065 0.000197566 -0.001730223 18 6 0.003625694 -0.000125810 0.002714065 19 1 0.000589571 -0.001019336 0.001083043 20 1 0.000040035 -0.001781038 -0.000165081 21 6 0.003944423 0.002242269 0.001677799 22 1 0.000128984 0.001800581 0.000681899 23 1 0.000783755 0.001310167 0.000294665 ------------------------------------------------------------------- Cartesian Forces: Max 0.018525782 RMS 0.004817585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024628368 RMS 0.002666479 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07837 -0.00270 0.00570 0.01129 0.01311 Eigenvalues --- 0.01573 0.01717 0.01916 0.02197 0.02365 Eigenvalues --- 0.02624 0.03203 0.03456 0.04020 0.04436 Eigenvalues --- 0.04795 0.05067 0.05111 0.05831 0.06371 Eigenvalues --- 0.07061 0.07295 0.07446 0.07925 0.08233 Eigenvalues --- 0.08500 0.09162 0.09957 0.10503 0.10887 Eigenvalues --- 0.11125 0.12538 0.12877 0.14216 0.15329 Eigenvalues --- 0.15549 0.19451 0.20188 0.22822 0.24960 Eigenvalues --- 0.25799 0.26792 0.27952 0.29384 0.30117 Eigenvalues --- 0.31270 0.35501 0.35525 0.35780 0.35795 Eigenvalues --- 0.35803 0.35813 0.36020 0.36027 0.36322 Eigenvalues --- 0.37061 0.37109 0.40120 0.42833 0.58000 Eigenvalues --- 0.65402 1.10358 1.149091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65388 0.56905 -0.17019 0.12449 -0.11012 D6 D48 R17 R12 D8 1 0.10883 -0.10481 -0.10147 -0.10097 -0.10053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07613 0.03028 -0.00113 -0.07837 2 R2 0.07791 0.03530 -0.00183 -0.00270 3 R3 0.00152 -0.00434 0.00072 0.00570 4 R4 0.00109 -0.17019 -0.00044 0.01129 5 R5 0.00077 -0.00517 -0.00011 0.01311 6 R6 -0.49705 0.65388 0.00014 0.01573 7 R7 0.00153 -0.00340 0.00000 0.01717 8 R8 -0.00112 -0.00298 -0.00101 0.01916 9 R9 -0.43712 0.56905 0.00043 0.02197 10 R10 -0.00022 0.00814 0.00139 0.02365 11 R11 -0.00028 0.00859 -0.00148 0.02624 12 R12 0.01014 -0.10097 -0.00019 0.03203 13 R13 0.00060 -0.00161 -0.00041 0.03456 14 R14 0.00474 -0.00373 0.00082 0.04020 15 R15 -0.10416 0.12449 0.00146 0.04436 16 R16 -0.00004 0.00289 -0.00087 0.04795 17 R17 0.01204 -0.10147 0.00218 0.05067 18 R18 -0.00011 0.00203 -0.00141 0.05111 19 R19 0.00051 -0.00283 -0.00180 0.05831 20 R20 0.00824 -0.00068 0.00189 0.06371 21 R21 0.00027 0.00015 0.00047 0.07061 22 R22 -0.00039 0.00059 -0.00039 0.07295 23 R23 -0.09995 0.02226 -0.00081 0.07446 24 R24 0.00018 -0.00035 0.00099 0.07925 25 R25 -0.00032 0.00101 -0.00069 0.08233 26 A1 0.04526 -0.03471 -0.00261 0.08500 27 A2 0.06653 0.00241 0.00244 0.09162 28 A3 -0.14761 0.00761 0.00281 0.09957 29 A4 0.02586 -0.04208 0.00127 0.10503 30 A5 0.03344 0.03351 -0.00121 0.10887 31 A6 0.00922 -0.01142 -0.00016 0.11125 32 A7 0.05392 -0.04642 -0.00070 0.12538 33 A8 0.07328 -0.00257 0.00059 0.12877 34 A9 0.03947 0.03246 0.00320 0.14216 35 A10 0.06721 -0.01740 -0.00039 0.15329 36 A11 -0.15660 0.00501 0.00101 0.15549 37 A12 -0.00582 -0.03834 -0.00080 0.19451 38 A13 0.03275 -0.03485 -0.00614 0.20188 39 A14 -0.08483 -0.01109 -0.00386 0.22822 40 A15 0.07013 0.01796 -0.00020 0.24960 41 A16 0.01009 -0.00698 -0.00070 0.25799 42 A17 -0.08109 -0.01228 -0.00156 0.26792 43 A18 0.06839 0.01466 0.00254 0.27952 44 A19 0.00896 -0.00223 -0.00160 0.29384 45 A20 0.01262 -0.03796 -0.00716 0.30117 46 A21 0.02035 0.00235 0.02624 0.31270 47 A22 0.00996 -0.05203 -0.00029 0.35501 48 A23 0.02098 0.01414 -0.00153 0.35525 49 A24 -0.06890 0.02570 0.00051 0.35780 50 A25 0.03010 -0.00425 -0.00059 0.35795 51 A26 0.02362 0.01533 0.00040 0.35803 52 A27 -0.00330 0.00313 -0.00125 0.35813 53 A28 -0.01919 -0.01902 -0.00003 0.36020 54 A29 0.02779 0.01139 0.00142 0.36027 55 A30 -0.02005 -0.01909 0.00220 0.36322 56 A31 -0.00683 0.00310 -0.00064 0.37061 57 A32 -0.01676 -0.01522 -0.00068 0.37109 58 A33 0.07560 -0.03833 0.01250 0.40120 59 A34 -0.01381 -0.03360 -0.00516 0.42833 60 A35 0.02266 0.01390 0.00093 0.58000 61 A36 -0.07476 0.01965 0.00827 0.65402 62 A37 0.03456 -0.00008 0.00090 1.10358 63 A38 0.00007 0.00797 0.00091 1.14909 64 A39 -0.00057 -0.01509 0.000001000.00000 65 A40 0.02019 0.00944 0.000001000.00000 66 A41 0.00136 -0.00639 0.000001000.00000 67 A42 -0.01804 0.01176 0.000001000.00000 68 A43 -0.00335 -0.01004 0.000001000.00000 69 A44 0.02426 0.01530 0.000001000.00000 70 A45 -0.00418 0.00411 0.000001000.00000 71 A46 0.00137 -0.01306 0.000001000.00000 72 A47 -0.01789 0.01230 0.000001000.00000 73 A48 -0.00566 -0.01456 0.000001000.00000 74 A49 0.00181 -0.00700 0.000001000.00000 75 D1 -0.23320 0.04253 0.000001000.00000 76 D2 -0.12445 0.04557 0.000001000.00000 77 D3 0.23370 -0.04164 0.000001000.00000 78 D4 0.12344 -0.03747 0.000001000.00000 79 D5 0.00442 0.00826 0.000001000.00000 80 D6 -0.15590 0.10883 0.000001000.00000 81 D7 -0.07850 0.07524 0.000001000.00000 82 D8 0.15982 -0.10053 0.000001000.00000 83 D9 -0.00050 0.00003 0.000001000.00000 84 D10 0.07690 -0.03355 0.000001000.00000 85 D11 0.08224 -0.05708 0.000001000.00000 86 D12 -0.07808 0.04349 0.000001000.00000 87 D13 -0.00068 0.00990 0.000001000.00000 88 D14 -0.05231 -0.07751 0.000001000.00000 89 D15 0.06984 -0.08258 0.000001000.00000 90 D16 -0.13678 0.02107 0.000001000.00000 91 D17 -0.01463 0.01600 0.000001000.00000 92 D18 -0.09981 -0.00199 0.000001000.00000 93 D19 0.02235 -0.00706 0.000001000.00000 94 D20 0.04467 -0.02213 0.000001000.00000 95 D21 0.07511 -0.01670 0.000001000.00000 96 D22 0.11104 -0.03132 0.000001000.00000 97 D23 -0.04092 -0.00395 0.000001000.00000 98 D24 -0.01048 0.00149 0.000001000.00000 99 D25 0.02545 -0.01314 0.000001000.00000 100 D26 -0.09897 -0.02002 0.000001000.00000 101 D27 -0.06853 -0.01458 0.000001000.00000 102 D28 -0.03260 -0.02921 0.000001000.00000 103 D29 0.13540 -0.02113 0.000001000.00000 104 D30 0.01471 -0.02376 0.000001000.00000 105 D31 0.04242 0.07007 0.000001000.00000 106 D32 -0.07826 0.06744 0.000001000.00000 107 D33 0.04411 0.00444 0.000001000.00000 108 D34 -0.07658 0.00181 0.000001000.00000 109 D35 0.04450 -0.01075 0.000001000.00000 110 D36 0.00663 -0.01218 0.000001000.00000 111 D37 -0.03749 0.00007 0.000001000.00000 112 D38 -0.04644 0.01037 0.000001000.00000 113 D39 -0.08431 0.00894 0.000001000.00000 114 D40 -0.12843 0.02119 0.000001000.00000 115 D41 0.11040 0.00821 0.000001000.00000 116 D42 0.07253 0.00678 0.000001000.00000 117 D43 0.02841 0.01903 0.000001000.00000 118 D44 0.03211 -0.02579 0.000001000.00000 119 D45 0.03324 -0.03110 0.000001000.00000 120 D46 -0.00557 -0.00972 0.000001000.00000 121 D47 -0.00444 -0.01503 0.000001000.00000 122 D48 0.03510 -0.10481 0.000001000.00000 123 D49 0.03623 -0.11012 0.000001000.00000 124 D50 -0.01427 -0.00883 0.000001000.00000 125 D51 -0.01560 0.00293 0.000001000.00000 126 D52 -0.02297 0.01959 0.000001000.00000 127 D53 -0.02217 0.06295 0.000001000.00000 128 D54 -0.02350 0.07471 0.000001000.00000 129 D55 -0.03087 0.09137 0.000001000.00000 130 D56 0.01902 -0.03410 0.000001000.00000 131 D57 0.01769 -0.02234 0.000001000.00000 132 D58 0.01032 -0.00568 0.000001000.00000 133 D59 0.00313 0.01785 0.000001000.00000 134 D60 0.00551 0.00051 0.000001000.00000 135 D61 -0.00074 0.01942 0.000001000.00000 136 D62 0.00164 0.00207 0.000001000.00000 137 D63 -0.07960 0.03482 0.000001000.00000 138 D64 0.00597 -0.01630 0.000001000.00000 139 D65 -0.03616 0.07875 0.000001000.00000 140 D66 -0.07985 0.05594 0.000001000.00000 141 D67 0.00572 0.00482 0.000001000.00000 142 D68 -0.03641 0.09987 0.000001000.00000 143 D69 0.06998 -0.04669 0.000001000.00000 144 D70 0.06146 -0.01594 0.000001000.00000 145 D71 0.06224 -0.02938 0.000001000.00000 146 D72 0.02826 -0.08063 0.000001000.00000 147 D73 0.01974 -0.04988 0.000001000.00000 148 D74 0.02052 -0.06332 0.000001000.00000 149 D75 -0.01418 0.01439 0.000001000.00000 150 D76 -0.02270 0.04514 0.000001000.00000 151 D77 -0.02192 0.03170 0.000001000.00000 152 D78 -0.00049 -0.00121 0.000001000.00000 153 D79 0.00020 -0.02787 0.000001000.00000 154 D80 0.01226 -0.01743 0.000001000.00000 155 D81 0.00102 0.02549 0.000001000.00000 156 D82 0.00171 -0.00118 0.000001000.00000 157 D83 0.01377 0.00926 0.000001000.00000 158 D84 -0.01015 0.01840 0.000001000.00000 159 D85 -0.00946 -0.00827 0.000001000.00000 160 D86 0.00260 0.00218 0.000001000.00000 RFO step: Lambda0=1.643292356D-05 Lambda=-5.36167314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07136019 RMS(Int)= 0.00273713 Iteration 2 RMS(Cart)= 0.00354947 RMS(Int)= 0.00074613 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00074611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 0.00450 0.00000 0.00921 0.00947 2.63761 R2 2.62139 0.00582 0.00000 0.00503 0.00523 2.62662 R3 2.01199 0.00056 0.00000 0.00162 0.00162 2.01361 R4 2.57452 0.00956 0.00000 0.04549 0.04500 2.61952 R5 2.79631 0.00207 0.00000 0.01245 0.01233 2.80864 R6 4.16243 0.00168 0.00000 0.02719 0.02702 4.18945 R7 2.01183 0.00004 0.00000 0.00059 0.00059 2.01242 R8 2.78560 0.00344 0.00000 0.01152 0.01149 2.79709 R9 4.20367 0.00232 0.00000 0.05211 0.05213 4.25580 R10 2.25232 0.00062 0.00000 0.00163 0.00163 2.25394 R11 2.25356 -0.00064 0.00000 0.00007 0.00007 2.25363 R12 2.54823 0.02463 0.00000 0.11143 0.11126 2.65949 R13 2.02779 0.00101 0.00000 0.00511 0.00511 2.03290 R14 2.85853 0.00369 0.00000 0.01549 0.01547 2.87400 R15 2.61964 0.00698 0.00000 0.02543 0.02530 2.64495 R16 2.02460 0.00094 0.00000 0.00292 0.00292 2.02752 R17 2.60004 -0.00357 0.00000 -0.02318 -0.02315 2.57689 R18 2.02628 0.00018 0.00000 0.00013 0.00013 2.02641 R19 2.02952 -0.00026 0.00000 -0.00049 -0.00049 2.02903 R20 2.84720 0.00877 0.00000 0.02780 0.02808 2.87529 R21 2.04291 0.00063 0.00000 0.00173 0.00173 2.04463 R22 2.05221 -0.00058 0.00000 -0.00197 -0.00197 2.05023 R23 2.95598 -0.00111 0.00000 0.00045 0.00084 2.95682 R24 2.04469 -0.00011 0.00000 0.00016 0.00016 2.04485 R25 2.05072 0.00019 0.00000 0.00110 0.00110 2.05182 A1 1.93228 0.00082 0.00000 0.01283 0.01282 1.94509 A2 2.20999 0.00078 0.00000 -0.00042 -0.00102 2.20897 A3 2.10025 0.00041 0.00000 0.00097 0.00096 2.10121 A4 1.57141 -0.00106 0.00000 -0.01936 -0.01869 1.55273 A5 1.88821 -0.00133 0.00000 -0.01007 -0.00972 1.87849 A6 1.88793 -0.00142 0.00000 -0.01566 -0.01729 1.87064 A7 1.64259 0.00325 0.00000 0.06505 0.06577 1.70836 A8 2.21492 -0.00111 0.00000 -0.01082 -0.01104 2.20387 A9 1.88889 0.00075 0.00000 0.00191 0.00185 1.89075 A10 1.87155 0.00119 0.00000 0.00582 0.00430 1.87586 A11 2.11471 0.00000 0.00000 0.01059 0.01091 2.12562 A12 1.54969 0.00030 0.00000 0.02163 0.02216 1.57184 A13 1.63468 -0.00057 0.00000 -0.03517 -0.03406 1.60062 A14 1.84924 -0.00072 0.00000 -0.00120 -0.00195 1.84729 A15 2.13918 0.00012 0.00000 -0.00404 -0.00426 2.13493 A16 2.29393 0.00070 0.00000 0.00723 0.00701 2.30094 A17 1.84779 0.00074 0.00000 0.00543 0.00478 1.85257 A18 2.14295 -0.00076 0.00000 -0.00576 -0.00566 2.13729 A19 2.29191 0.00006 0.00000 0.00132 0.00142 2.29332 A20 1.71319 -0.00079 0.00000 -0.00145 -0.00122 1.71197 A21 1.72053 -0.00042 0.00000 0.00062 0.00109 1.72163 A22 1.63639 0.00095 0.00000 -0.01899 -0.01992 1.61647 A23 2.07307 0.00150 0.00000 0.01529 0.01543 2.08851 A24 2.10307 -0.00170 0.00000 0.00240 0.00112 2.10419 A25 2.03386 0.00029 0.00000 -0.00998 -0.00902 2.02483 A26 2.07548 -0.00231 0.00000 0.00000 -0.00108 2.07440 A27 2.08055 0.00332 0.00000 0.01278 0.01340 2.09395 A28 2.09013 -0.00082 0.00000 -0.01272 -0.01217 2.07796 A29 2.08015 -0.00074 0.00000 -0.01279 -0.01428 2.06586 A30 2.07832 0.00081 0.00000 0.01455 0.01478 2.09310 A31 2.08874 0.00019 0.00000 0.01254 0.01247 2.10120 A32 1.70656 0.00306 0.00000 0.01489 0.01530 1.72186 A33 1.70378 0.00049 0.00000 -0.00981 -0.00918 1.69460 A34 1.64291 -0.00269 0.00000 0.00470 0.00323 1.64615 A35 2.09281 -0.00326 0.00000 -0.01981 -0.01981 2.07301 A36 2.08634 0.00210 0.00000 0.00311 0.00237 2.08871 A37 2.03724 0.00083 0.00000 0.01310 0.01396 2.05120 A38 1.92200 0.00068 0.00000 0.00141 0.00245 1.92445 A39 1.86488 0.00152 0.00000 0.02215 0.02308 1.88796 A40 1.96346 -0.00097 0.00000 -0.01074 -0.01420 1.94926 A41 1.85640 0.00015 0.00000 0.00444 0.00377 1.86018 A42 1.94466 -0.00013 0.00000 -0.00553 -0.00508 1.93958 A43 1.90752 -0.00115 0.00000 -0.00984 -0.00820 1.89932 A44 1.95566 0.00345 0.00000 0.01603 0.01235 1.96801 A45 1.92966 0.00049 0.00000 0.00661 0.00793 1.93759 A46 1.85951 -0.00078 0.00000 -0.00510 -0.00397 1.85554 A47 1.95106 -0.00300 0.00000 -0.01692 -0.01631 1.93475 A48 1.90460 -0.00105 0.00000 -0.01205 -0.01057 1.89403 A49 1.85824 0.00082 0.00000 0.01139 0.01071 1.86895 D1 -0.18339 0.00134 0.00000 0.04592 0.04625 -0.13714 D2 2.99748 -0.00093 0.00000 -0.00130 -0.00043 2.99705 D3 0.17245 -0.00095 0.00000 -0.03641 -0.03680 0.13566 D4 -3.00070 -0.00005 0.00000 -0.00693 -0.00761 -3.00832 D5 -0.07359 0.00100 0.00000 -0.01592 -0.01588 -0.08947 D6 2.68788 0.00004 0.00000 -0.00826 -0.00804 2.67984 D7 -1.85114 0.00014 0.00000 -0.04456 -0.04371 -1.89485 D8 -2.77949 0.00134 0.00000 0.00733 0.00717 -2.77232 D9 -0.01802 0.00038 0.00000 0.01500 0.01501 -0.00301 D10 1.72615 0.00048 0.00000 -0.02131 -0.02066 1.70549 D11 1.74449 -0.00123 0.00000 -0.05563 -0.05592 1.68857 D12 -1.77722 -0.00219 0.00000 -0.04797 -0.04808 -1.82530 D13 -0.03306 -0.00209 0.00000 -0.08428 -0.08375 -0.11681 D14 -2.82975 0.00059 0.00000 0.03470 0.03479 -2.79496 D15 0.34718 -0.00039 0.00000 0.00187 0.00213 0.34931 D16 -0.09145 0.00043 0.00000 0.01301 0.01308 -0.07837 D17 3.08547 -0.00056 0.00000 -0.01982 -0.01958 3.06590 D18 1.83982 -0.00013 0.00000 0.01881 0.01753 1.85735 D19 -1.26644 -0.00112 0.00000 -0.01402 -0.01513 -1.28157 D20 -3.01814 -0.00086 0.00000 0.03951 0.03932 -2.97882 D21 -0.90811 0.00039 0.00000 0.05524 0.05540 -0.85272 D22 1.14364 0.00081 0.00000 0.04125 0.04238 1.18601 D23 1.01519 -0.00088 0.00000 0.05231 0.05210 1.06729 D24 3.12522 0.00037 0.00000 0.06804 0.06817 -3.08980 D25 -1.10622 0.00079 0.00000 0.05405 0.05515 -1.05107 D26 -0.91633 -0.00040 0.00000 0.04165 0.04151 -0.87481 D27 1.19370 0.00084 0.00000 0.05738 0.05759 1.25129 D28 -3.03773 0.00127 0.00000 0.04339 0.04457 -2.99317 D29 0.12080 -0.00106 0.00000 -0.03796 -0.03795 0.08284 D30 -3.06495 0.00146 0.00000 0.01474 0.01460 -3.05035 D31 2.90831 -0.00226 0.00000 -0.03624 -0.03612 2.87219 D32 -0.27743 0.00026 0.00000 0.01646 0.01643 -0.26100 D33 -1.79011 -0.00226 0.00000 -0.03145 -0.03037 -1.82048 D34 1.30733 0.00027 0.00000 0.02125 0.02218 1.32952 D35 -0.93916 -0.00324 0.00000 0.04226 0.04225 -0.89692 D36 -3.06387 -0.00071 0.00000 0.06160 0.06143 -3.00244 D37 1.16537 -0.00113 0.00000 0.04884 0.04799 1.21336 D38 3.10154 -0.00242 0.00000 0.04434 0.04443 -3.13722 D39 0.97683 0.00010 0.00000 0.06368 0.06361 1.04044 D40 -1.07711 -0.00031 0.00000 0.05092 0.05018 -1.02694 D41 0.98704 -0.00243 0.00000 0.03288 0.03300 1.02004 D42 -1.13767 0.00009 0.00000 0.05222 0.05218 -1.08549 D43 3.09157 -0.00032 0.00000 0.03946 0.03875 3.13031 D44 -1.12437 -0.00040 0.00000 0.02734 0.02758 -1.09679 D45 1.72768 0.00019 0.00000 0.02539 0.02612 1.75380 D46 -2.94856 0.00014 0.00000 0.02305 0.02250 -2.92605 D47 -0.09650 0.00073 0.00000 0.02110 0.02104 -0.07546 D48 0.60841 -0.00018 0.00000 0.00451 0.00350 0.61191 D49 -2.82272 0.00041 0.00000 0.00256 0.00204 -2.82068 D50 -0.94824 0.00056 0.00000 0.12372 0.12345 -0.82479 D51 -2.95743 -0.00079 0.00000 0.10566 0.10477 -2.85267 D52 1.23240 0.00020 0.00000 0.10965 0.10837 1.34077 D53 -2.72422 0.00123 0.00000 0.13666 0.13690 -2.58732 D54 1.54978 -0.00012 0.00000 0.11859 0.11821 1.66799 D55 -0.54357 0.00087 0.00000 0.12258 0.12181 -0.42176 D56 0.82380 0.00063 0.00000 0.11280 0.11304 0.93684 D57 -1.18539 -0.00072 0.00000 0.09474 0.09436 -1.09104 D58 3.00444 0.00027 0.00000 0.09873 0.09796 3.10240 D59 -0.01771 0.00010 0.00000 -0.07124 -0.07076 -0.08847 D60 2.83815 0.00116 0.00000 -0.01375 -0.01294 2.82521 D61 -2.86814 -0.00119 0.00000 -0.07360 -0.07362 -2.94176 D62 -0.01229 -0.00014 0.00000 -0.01610 -0.01579 -0.02808 D63 1.12962 -0.00043 0.00000 0.03107 0.03098 1.16061 D64 2.93555 0.00115 0.00000 0.02322 0.02393 2.95948 D65 -0.60287 0.00040 0.00000 0.01595 0.01741 -0.58547 D66 -1.72451 -0.00160 0.00000 -0.02708 -0.02748 -1.75198 D67 0.08142 -0.00002 0.00000 -0.03493 -0.03453 0.04689 D68 2.82618 -0.00076 0.00000 -0.04219 -0.04105 2.78513 D69 -1.17702 -0.00014 0.00000 0.09823 0.09926 -1.07776 D70 1.01207 -0.00112 0.00000 0.09307 0.09320 1.10526 D71 3.02435 -0.00033 0.00000 0.10704 0.10769 3.13204 D72 0.59198 0.00223 0.00000 0.11895 0.11951 0.71149 D73 2.78107 0.00125 0.00000 0.11379 0.11345 2.89451 D74 -1.48984 0.00204 0.00000 0.12776 0.12794 -1.36190 D75 -2.93411 0.00058 0.00000 0.10466 0.10559 -2.82852 D76 -0.74502 -0.00040 0.00000 0.09949 0.09953 -0.64549 D77 1.26726 0.00039 0.00000 0.11346 0.11403 1.38128 D78 -0.04170 0.00086 0.00000 -0.15273 -0.15275 -0.19445 D79 -2.21899 -0.00013 0.00000 -0.16076 -0.16003 -2.37903 D80 2.01341 0.00132 0.00000 -0.15705 -0.15705 1.85636 D81 2.12648 0.00093 0.00000 -0.16323 -0.16389 1.96258 D82 -0.05081 -0.00007 0.00000 -0.17126 -0.17118 -0.22199 D83 -2.10159 0.00138 0.00000 -0.16755 -0.16820 -2.26979 D84 -2.11018 0.00032 0.00000 -0.16719 -0.16730 -2.27749 D85 1.99571 -0.00067 0.00000 -0.17522 -0.17458 1.82113 D86 -0.05507 0.00078 0.00000 -0.17151 -0.17161 -0.22667 Item Value Threshold Converged? Maximum Force 0.024628 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.368344 0.001800 NO RMS Displacement 0.071331 0.001200 NO Predicted change in Energy=-4.254906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.900554 -0.113960 -0.504102 2 6 0 -0.312036 0.730058 0.929087 3 1 0 0.008712 1.414223 1.680386 4 6 0 -0.241786 -0.653118 0.987456 5 1 0 0.212545 -1.228873 1.759572 6 6 0 -1.306290 -1.210218 0.122973 7 6 0 -1.429103 1.085889 0.015556 8 8 0 -1.671353 -2.329487 -0.068292 9 8 0 -1.899022 2.140816 -0.281971 10 6 0 1.360427 1.417115 -0.353775 11 6 0 0.981364 0.762701 -1.540643 12 6 0 0.936017 -0.636128 -1.555796 13 6 0 1.362671 -1.310168 -0.449844 14 1 0 1.210835 2.478273 -0.259819 15 1 0 0.482701 1.308705 -2.318055 16 1 0 0.386240 -1.145270 -2.322874 17 1 0 1.175904 -2.365441 -0.383675 18 6 0 2.407753 0.807187 0.564976 19 1 0 2.200701 1.067990 1.594431 20 1 0 3.369045 1.247292 0.321430 21 6 0 2.502414 -0.744135 0.384220 22 1 0 2.564925 -1.240616 1.343652 23 1 0 3.417208 -0.973480 -0.153793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.299953 0.000000 3 H 3.279120 1.065557 0.000000 4 C 2.294984 1.386188 2.194721 0.000000 5 H 3.291267 2.191415 2.652126 1.064929 0.000000 6 C 1.395764 2.324441 3.323018 1.480155 2.232860 7 C 1.389945 1.486268 2.224135 2.319150 3.330874 8 O 2.269587 3.493325 4.460477 2.443047 2.846315 9 O 2.265691 2.444467 2.831648 3.487684 4.470057 10 C 3.605660 2.216960 2.442326 2.941403 3.575628 11 C 3.185656 2.788103 3.427181 3.145144 3.930505 12 C 3.069993 3.098184 3.941664 2.802792 3.444768 13 C 3.475988 2.978021 3.713945 2.252072 2.492171 14 H 4.057104 2.605550 2.518273 3.670343 4.337909 15 H 3.315766 3.392693 4.027820 3.911526 4.810335 16 H 3.098541 3.818336 4.766510 3.405130 4.086995 17 H 3.814219 3.676876 4.461899 2.611876 2.610241 18 C 4.533536 2.745137 2.714412 3.054675 3.223591 19 H 4.756169 2.621208 2.220829 3.048996 3.042305 20 H 5.504833 3.766581 3.628562 4.134398 4.261823 21 C 4.535677 3.223547 3.543601 2.811194 2.714786 22 H 4.962263 3.511741 3.700781 2.889577 2.388895 23 H 5.398156 4.240511 4.547877 3.846208 3.741130 6 7 8 9 10 6 C 0.000000 7 C 2.301896 0.000000 8 O 1.192735 3.424982 0.000000 9 O 3.427059 1.192567 4.481193 0.000000 10 C 3.773797 2.833301 4.828065 3.339596 0.000000 11 C 3.448679 2.887310 4.332014 3.432213 1.407339 12 C 2.859333 3.320886 3.446521 4.167912 2.416772 13 C 2.731567 3.708326 3.223335 4.751432 2.728975 14 H 4.481899 2.997306 5.608765 3.128191 1.075762 15 H 3.937522 3.024959 4.789344 3.242013 2.154194 16 H 2.975070 3.706992 3.274018 4.492890 3.375234 17 H 2.784334 4.342479 2.864896 5.456359 3.787172 18 C 4.249635 3.886001 5.184482 4.587395 1.520858 19 H 4.433329 3.958364 5.412975 4.634605 2.150222 20 H 5.285593 4.810596 6.192805 5.377267 2.125861 21 C 3.845999 4.352209 4.487587 5.304657 2.553384 22 H 4.059222 4.809233 4.596224 5.831256 3.375738 23 H 4.737518 5.268435 5.266831 6.162594 3.159950 11 12 13 14 15 11 C 0.000000 12 C 1.399646 0.000000 13 C 2.373188 1.363632 0.000000 14 H 2.153221 3.384462 3.796241 0.000000 15 H 1.072919 2.137500 3.335124 2.476774 0.000000 16 H 2.146255 1.072328 2.118690 4.250438 2.455874 17 H 3.340912 2.102840 1.073714 4.845423 4.209715 18 C 2.543658 2.957506 2.570068 2.214820 3.502744 19 H 3.377673 3.798339 3.246073 2.531200 4.279838 20 H 3.066458 3.604285 3.340808 2.551672 3.911730 21 C 2.879105 2.495782 1.521536 3.530846 3.949137 22 H 3.852285 3.380170 2.160296 4.270224 4.923697 23 H 3.297122 2.869796 2.102886 4.098039 4.301596 16 17 18 19 20 16 H 0.000000 17 H 2.423402 0.000000 18 C 4.029675 3.533123 0.000000 19 H 4.851398 4.092867 1.081973 0.000000 20 H 4.649066 4.284726 1.084937 1.737155 0.000000 21 C 3.459401 2.231126 1.564683 2.199873 2.172734 22 H 4.266049 2.485612 2.196483 2.350577 2.807354 23 H 3.731111 2.648366 2.169425 2.950217 2.271561 21 22 23 21 C 0.000000 22 H 1.082087 0.000000 23 H 1.085774 1.743585 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.005471 -0.040621 0.341769 2 6 0 0.359153 0.714565 -1.075664 3 1 0 0.000531 1.366861 -1.838103 4 6 0 0.328798 -0.671184 -1.092842 5 1 0 -0.126253 -1.282233 -1.836900 6 6 0 1.429519 -1.171566 -0.239092 7 6 0 1.486349 1.129300 -0.200212 8 8 0 1.832185 -2.273668 -0.024970 9 8 0 1.931506 2.205701 0.055548 10 6 0 -1.302328 1.389837 0.227565 11 6 0 -0.876051 0.781691 1.422993 12 6 0 -0.788691 -0.614185 1.476907 13 6 0 -1.221027 -1.332383 0.401375 14 1 0 -1.186684 2.451702 0.099767 15 1 0 -0.375688 1.364459 2.172107 16 1 0 -0.206050 -1.084479 2.244528 17 1 0 -1.004507 -2.383256 0.360775 18 6 0 -2.352385 0.723099 -0.647563 19 1 0 -2.177530 0.959629 -1.688786 20 1 0 -3.320355 1.141964 -0.393251 21 6 0 -2.396483 -0.824377 -0.420394 22 1 0 -2.466776 -1.350288 -1.363468 23 1 0 -3.291095 -1.064437 0.146127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288387 0.8874741 0.6697087 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 822.2642136181 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= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.001107 0.003553 0.009155 Ang= -1.13 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) = -605.607940757 A.U. after 15 cycles NFock= 15 Conv=0.39D-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 8 -0.000879834 -0.001385755 -0.002989507 2 6 0.000211392 -0.012046955 -0.002991734 3 1 0.000192926 -0.000007547 -0.000443035 4 6 0.002610084 0.011981426 -0.004118494 5 1 -0.001790656 -0.001012712 0.000131783 6 6 -0.001743534 0.002451928 0.004199210 7 6 0.001088536 0.000468020 0.001888456 8 8 0.001817675 0.001062835 -0.000424157 9 8 0.001509717 -0.001462733 0.000438436 10 6 -0.009107630 -0.014386992 -0.019107238 11 6 0.002636087 0.008734638 0.022070242 12 6 0.001559761 0.011469993 -0.002670844 13 6 0.000598626 -0.004019893 0.009236091 14 1 -0.000252691 -0.001327097 -0.002737119 15 1 0.000869369 0.001502700 0.001345811 16 1 0.000569920 0.000943980 -0.000473872 17 1 0.001555082 -0.000322566 0.001079643 18 6 -0.001032750 -0.003678820 -0.001882984 19 1 0.000824004 -0.000100198 -0.000111206 20 1 -0.000456640 -0.000352058 -0.001298320 21 6 -0.000039538 0.001330118 -0.001185503 22 1 -0.000617682 0.000190351 -0.000543218 23 1 -0.000122224 -0.000032663 0.000587560 ------------------------------------------------------------------- Cartesian Forces: Max 0.022070242 RMS 0.005235253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027386102 RMS 0.002800124 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07856 -0.00463 0.00571 0.01124 0.01308 Eigenvalues --- 0.01566 0.01754 0.01964 0.02203 0.02374 Eigenvalues --- 0.02617 0.03197 0.03504 0.04043 0.04437 Eigenvalues --- 0.04813 0.05072 0.05120 0.05821 0.06417 Eigenvalues --- 0.07088 0.07322 0.07423 0.07831 0.08189 Eigenvalues --- 0.08459 0.09095 0.10037 0.10513 0.10858 Eigenvalues --- 0.11077 0.12580 0.12994 0.14380 0.15375 Eigenvalues --- 0.15674 0.19391 0.20249 0.22887 0.24986 Eigenvalues --- 0.25723 0.26859 0.27986 0.29419 0.30199 Eigenvalues --- 0.33243 0.35502 0.35529 0.35780 0.35797 Eigenvalues --- 0.35804 0.35815 0.36021 0.36037 0.36466 Eigenvalues --- 0.37063 0.37109 0.40445 0.42816 0.58130 Eigenvalues --- 0.65439 1.10358 1.149221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65394 0.56936 -0.16946 0.12368 -0.11111 D6 D48 R17 R12 D8 1 0.11041 -0.10707 -0.10305 -0.10146 -0.09880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07647 0.03064 0.00014 -0.07856 2 R2 0.07878 0.03547 -0.00130 -0.00463 3 R3 0.00109 -0.00436 0.00028 0.00571 4 R4 -0.00476 -0.16946 -0.00044 0.01124 5 R5 0.00018 -0.00571 0.00057 0.01308 6 R6 -0.48981 0.65394 0.00075 0.01566 7 R7 0.00113 -0.00342 -0.00173 0.01754 8 R8 -0.00271 -0.00280 0.00138 0.01964 9 R9 -0.43179 0.56936 0.00085 0.02203 10 R10 -0.00023 0.00816 -0.00022 0.02374 11 R11 -0.00021 0.00859 -0.00010 0.02617 12 R12 0.00173 -0.10146 -0.00004 0.03197 13 R13 0.00027 -0.00166 -0.00003 0.03504 14 R14 0.00605 -0.00444 -0.00198 0.04043 15 R15 -0.10471 0.12368 0.00019 0.04437 16 R16 -0.00013 0.00285 0.00033 0.04813 17 R17 0.01119 -0.10305 -0.00016 0.05072 18 R18 -0.00009 0.00200 -0.00011 0.05120 19 R19 0.00040 -0.00282 0.00038 0.05821 20 R20 0.00387 -0.00001 -0.00175 0.06417 21 R21 0.00014 0.00014 -0.00136 0.07088 22 R22 -0.00022 0.00056 -0.00116 0.07322 23 R23 -0.10177 0.02154 0.00025 0.07423 24 R24 0.00013 -0.00039 0.00123 0.07831 25 R25 -0.00028 0.00099 0.00028 0.08189 26 A1 0.04860 -0.03539 -0.00065 0.08459 27 A2 0.07151 0.00149 -0.00219 0.09095 28 A3 -0.15165 0.00982 -0.00060 0.10037 29 A4 0.02579 -0.04204 0.00100 0.10513 30 A5 0.03327 0.03458 -0.00055 0.10858 31 A6 0.00826 -0.00955 0.00117 0.11077 32 A7 0.05208 -0.04924 -0.00117 0.12580 33 A8 0.07475 -0.00108 0.00266 0.12994 34 A9 0.04398 0.03078 0.00265 0.14380 35 A10 0.06796 -0.01744 -0.00034 0.15375 36 A11 -0.15958 0.00509 0.00007 0.15674 37 A12 -0.01032 -0.04039 -0.00344 0.19391 38 A13 0.02785 -0.03259 0.00354 0.20249 39 A14 -0.08390 -0.01060 0.00322 0.22887 40 A15 0.07225 0.01837 -0.00005 0.24986 41 A16 0.01254 -0.00775 0.00153 0.25723 42 A17 -0.07947 -0.01332 0.00641 0.26859 43 A18 0.06937 0.01554 -0.00095 0.27986 44 A19 0.00982 -0.00221 0.00010 0.29419 45 A20 0.00910 -0.03565 0.00341 0.30199 46 A21 0.01733 0.00295 -0.02905 0.33243 47 A22 0.01142 -0.05449 0.00067 0.35502 48 A23 0.02282 0.01256 0.00157 0.35529 49 A24 -0.06838 0.02444 0.00022 0.35780 50 A25 0.03042 -0.00348 0.00124 0.35797 51 A26 0.02370 0.01709 -0.00097 0.35804 52 A27 -0.00388 0.00224 0.00091 0.35815 53 A28 -0.01947 -0.01954 -0.00037 0.36021 54 A29 0.03056 0.00969 -0.00255 0.36037 55 A30 -0.02277 -0.01812 -0.00983 0.36466 56 A31 -0.00824 0.00429 -0.00067 0.37063 57 A32 -0.01765 -0.01813 0.00034 0.37109 58 A33 0.07461 -0.03838 -0.01092 0.40445 59 A34 -0.01808 -0.03069 -0.00445 0.42816 60 A35 0.02355 0.01467 0.00069 0.58130 61 A36 -0.07393 0.02081 -0.00387 0.65439 62 A37 0.03529 -0.00116 0.00035 1.10358 63 A38 0.00031 0.00949 -0.00321 1.14922 64 A39 -0.00338 -0.01401 0.000001000.00000 65 A40 0.02405 0.00520 0.000001000.00000 66 A41 0.00120 -0.00626 0.000001000.00000 67 A42 -0.01910 0.01219 0.000001000.00000 68 A43 -0.00388 -0.00824 0.000001000.00000 69 A44 0.02274 0.01945 0.000001000.00000 70 A45 -0.00435 0.00288 0.000001000.00000 71 A46 0.00270 -0.01380 0.000001000.00000 72 A47 -0.01634 0.01133 0.000001000.00000 73 A48 -0.00564 -0.01610 0.000001000.00000 74 A49 0.00062 -0.00690 0.000001000.00000 75 D1 -0.24152 0.04219 0.000001000.00000 76 D2 -0.13128 0.04427 0.000001000.00000 77 D3 0.24232 -0.04116 0.000001000.00000 78 D4 0.13006 -0.03591 0.000001000.00000 79 D5 0.00211 0.00966 0.000001000.00000 80 D6 -0.15054 0.11041 0.000001000.00000 81 D7 -0.07779 0.07869 0.000001000.00000 82 D8 0.15220 -0.09880 0.000001000.00000 83 D9 -0.00045 0.00194 0.000001000.00000 84 D10 0.07229 -0.02978 0.000001000.00000 85 D11 0.07700 -0.05347 0.000001000.00000 86 D12 -0.07565 0.04727 0.000001000.00000 87 D13 -0.00291 0.01555 0.000001000.00000 88 D14 -0.06742 -0.07715 0.000001000.00000 89 D15 0.05875 -0.08309 0.000001000.00000 90 D16 -0.14070 0.02014 0.000001000.00000 91 D17 -0.01453 0.01420 0.000001000.00000 92 D18 -0.10231 -0.00023 0.000001000.00000 93 D19 0.02386 -0.00617 0.000001000.00000 94 D20 0.04399 -0.01848 0.000001000.00000 95 D21 0.07479 -0.01410 0.000001000.00000 96 D22 0.11023 -0.02781 0.000001000.00000 97 D23 -0.04409 -0.00204 0.000001000.00000 98 D24 -0.01329 0.00234 0.000001000.00000 99 D25 0.02215 -0.01137 0.000001000.00000 100 D26 -0.10236 -0.01785 0.000001000.00000 101 D27 -0.07155 -0.01347 0.000001000.00000 102 D28 -0.03612 -0.02718 0.000001000.00000 103 D29 0.14034 -0.02302 0.000001000.00000 104 D30 0.01501 -0.02553 0.000001000.00000 105 D31 0.05316 0.07036 0.000001000.00000 106 D32 -0.07216 0.06784 0.000001000.00000 107 D33 0.05159 0.00280 0.000001000.00000 108 D34 -0.07374 0.00028 0.000001000.00000 109 D35 0.04355 -0.00960 0.000001000.00000 110 D36 0.00454 -0.01096 0.000001000.00000 111 D37 -0.03957 0.00170 0.000001000.00000 112 D38 -0.04989 0.01219 0.000001000.00000 113 D39 -0.08891 0.01084 0.000001000.00000 114 D40 -0.13302 0.02349 0.000001000.00000 115 D41 0.10961 0.00918 0.000001000.00000 116 D42 0.07059 0.00783 0.000001000.00000 117 D43 0.02648 0.02049 0.000001000.00000 118 D44 0.02770 -0.02616 0.000001000.00000 119 D45 0.02585 -0.03020 0.000001000.00000 120 D46 -0.00539 -0.01106 0.000001000.00000 121 D47 -0.00723 -0.01511 0.000001000.00000 122 D48 0.03139 -0.10707 0.000001000.00000 123 D49 0.02955 -0.11111 0.000001000.00000 124 D50 -0.01746 -0.00848 0.000001000.00000 125 D51 -0.01714 0.00185 0.000001000.00000 126 D52 -0.02472 0.01792 0.000001000.00000 127 D53 -0.02408 0.06265 0.000001000.00000 128 D54 -0.02375 0.07297 0.000001000.00000 129 D55 -0.03134 0.08904 0.000001000.00000 130 D56 0.01203 -0.03322 0.000001000.00000 131 D57 0.01236 -0.02290 0.000001000.00000 132 D58 0.00477 -0.00683 0.000001000.00000 133 D59 0.00570 0.01950 0.000001000.00000 134 D60 0.00252 -0.00007 0.000001000.00000 135 D61 0.00498 0.01991 0.000001000.00000 136 D62 0.00180 0.00033 0.000001000.00000 137 D63 -0.08108 0.03348 0.000001000.00000 138 D64 0.00274 -0.01834 0.000001000.00000 139 D65 -0.03019 0.07532 0.000001000.00000 140 D66 -0.07595 0.05616 0.000001000.00000 141 D67 0.00787 0.00435 0.000001000.00000 142 D68 -0.02506 0.09800 0.000001000.00000 143 D69 0.06590 -0.04657 0.000001000.00000 144 D70 0.05819 -0.01442 0.000001000.00000 145 D71 0.05824 -0.02903 0.000001000.00000 146 D72 0.01935 -0.08194 0.000001000.00000 147 D73 0.01164 -0.04980 0.000001000.00000 148 D74 0.01169 -0.06440 0.000001000.00000 149 D75 -0.01543 0.01408 0.000001000.00000 150 D76 -0.02314 0.04623 0.000001000.00000 151 D77 -0.02309 0.03162 0.000001000.00000 152 D78 0.00236 -0.00217 0.000001000.00000 153 D79 0.00358 -0.02965 0.000001000.00000 154 D80 0.01560 -0.01809 0.000001000.00000 155 D81 0.00626 0.02289 0.000001000.00000 156 D82 0.00747 -0.00459 0.000001000.00000 157 D83 0.01949 0.00698 0.000001000.00000 158 D84 -0.00572 0.01733 0.000001000.00000 159 D85 -0.00451 -0.01015 0.000001000.00000 160 D86 0.00751 0.00142 0.000001000.00000 RFO step: Lambda0=2.488625684D-07 Lambda=-5.73623206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06987228 RMS(Int)= 0.00247519 Iteration 2 RMS(Cart)= 0.00322071 RMS(Int)= 0.00067876 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00067875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63761 -0.00142 0.00000 0.00189 0.00228 2.63989 R2 2.62662 -0.00051 0.00000 0.00180 0.00212 2.62873 R3 2.01361 -0.00026 0.00000 -0.00119 -0.00119 2.01242 R4 2.61952 -0.01156 0.00000 -0.05296 -0.05406 2.56545 R5 2.80864 -0.00186 0.00000 -0.00651 -0.00668 2.80195 R6 4.18945 -0.00259 0.00000 -0.04239 -0.04252 4.14693 R7 2.01242 -0.00012 0.00000 -0.00067 -0.00067 2.01175 R8 2.79709 -0.00148 0.00000 -0.00799 -0.00810 2.78899 R9 4.25580 -0.00245 0.00000 0.01695 0.01665 4.27245 R10 2.25394 -0.00149 0.00000 -0.00081 -0.00081 2.25313 R11 2.25363 -0.00200 0.00000 -0.00240 -0.00240 2.25122 R12 2.65949 -0.02739 0.00000 -0.11619 -0.11589 2.54359 R13 2.03290 -0.00151 0.00000 -0.00486 -0.00486 2.02804 R14 2.87400 -0.00009 0.00000 0.00490 0.00511 2.87911 R15 2.64495 -0.00483 0.00000 -0.01316 -0.01277 2.63218 R16 2.02752 -0.00061 0.00000 -0.00171 -0.00171 2.02581 R17 2.57689 0.00555 0.00000 0.03144 0.03151 2.60840 R18 2.02641 -0.00040 0.00000 -0.00173 -0.00173 2.02467 R19 2.02903 0.00011 0.00000 0.00000 0.00000 2.02903 R20 2.87529 -0.00488 0.00000 -0.02148 -0.02149 2.85380 R21 2.04463 -0.00029 0.00000 -0.00085 -0.00085 2.04378 R22 2.05023 -0.00026 0.00000 -0.00157 -0.00157 2.04867 R23 2.95682 -0.00506 0.00000 -0.03656 -0.03620 2.92062 R24 2.04485 -0.00060 0.00000 -0.00250 -0.00250 2.04235 R25 2.05182 -0.00039 0.00000 -0.00105 -0.00105 2.05077 A1 1.94509 -0.00458 0.00000 -0.01903 -0.01894 1.92616 A2 2.20897 -0.00096 0.00000 0.00332 0.00256 2.21153 A3 2.10121 -0.00062 0.00000 -0.00189 -0.00172 2.09950 A4 1.55273 0.00060 0.00000 -0.02534 -0.02490 1.52782 A5 1.87849 0.00168 0.00000 0.00874 0.00906 1.88756 A6 1.87064 0.00142 0.00000 -0.01103 -0.01222 1.85842 A7 1.70836 -0.00263 0.00000 0.01731 0.01794 1.72630 A8 2.20387 0.00116 0.00000 0.00928 0.00878 2.21265 A9 1.89075 -0.00011 0.00000 0.00331 0.00350 1.89425 A10 1.87586 -0.00079 0.00000 0.00971 0.00874 1.88459 A11 2.12562 -0.00112 0.00000 -0.01563 -0.01530 2.11032 A12 1.57184 -0.00022 0.00000 0.01601 0.01601 1.58786 A13 1.60062 0.00107 0.00000 -0.02392 -0.02329 1.57733 A14 1.84729 0.00202 0.00000 0.00554 0.00512 1.85241 A15 2.13493 -0.00029 0.00000 0.00259 0.00268 2.13761 A16 2.30094 -0.00172 0.00000 -0.00797 -0.00787 2.29307 A17 1.85257 0.00088 0.00000 0.00266 0.00217 1.85474 A18 2.13729 0.00021 0.00000 0.00497 0.00520 2.14249 A19 2.29332 -0.00109 0.00000 -0.00765 -0.00742 2.28591 A20 1.71197 0.00023 0.00000 -0.01882 -0.01821 1.69376 A21 1.72163 0.00042 0.00000 0.01732 0.01713 1.73875 A22 1.61647 0.00033 0.00000 -0.01274 -0.01293 1.60354 A23 2.08851 -0.00256 0.00000 -0.02750 -0.02734 2.06117 A24 2.10419 0.00202 0.00000 0.02941 0.02808 2.13227 A25 2.02483 0.00022 0.00000 0.00451 0.00555 2.03038 A26 2.07440 0.00232 0.00000 0.00631 0.00492 2.07932 A27 2.09395 -0.00302 0.00000 -0.01096 -0.01123 2.08272 A28 2.07796 0.00095 0.00000 0.02100 0.02081 2.09876 A29 2.06586 -0.00039 0.00000 0.00158 0.00053 2.06639 A30 2.09310 -0.00087 0.00000 -0.01422 -0.01376 2.07935 A31 2.10120 0.00110 0.00000 0.00873 0.00911 2.11031 A32 1.72186 -0.00403 0.00000 -0.01636 -0.01569 1.70617 A33 1.69460 0.00029 0.00000 -0.00133 -0.00144 1.69316 A34 1.64615 0.00389 0.00000 0.02745 0.02698 1.67313 A35 2.07301 0.00332 0.00000 0.02973 0.03002 2.10303 A36 2.08871 -0.00256 0.00000 -0.03866 -0.03990 2.04882 A37 2.05120 -0.00083 0.00000 0.00494 0.00590 2.05710 A38 1.92445 0.00025 0.00000 0.00339 0.00425 1.92870 A39 1.88796 -0.00133 0.00000 0.00418 0.00557 1.89353 A40 1.94926 0.00173 0.00000 0.00755 0.00387 1.95313 A41 1.86018 0.00047 0.00000 0.00267 0.00203 1.86221 A42 1.93958 -0.00117 0.00000 -0.00986 -0.00831 1.93127 A43 1.89932 -0.00003 0.00000 -0.00797 -0.00738 1.89194 A44 1.96801 -0.00347 0.00000 -0.02175 -0.02507 1.94294 A45 1.93759 0.00062 0.00000 0.01755 0.01892 1.95651 A46 1.85554 0.00137 0.00000 -0.00111 -0.00074 1.85480 A47 1.93475 0.00172 0.00000 0.00264 0.00412 1.93887 A48 1.89403 0.00040 0.00000 -0.00352 -0.00314 1.89089 A49 1.86895 -0.00052 0.00000 0.00697 0.00645 1.87540 D1 -0.13714 -0.00057 0.00000 0.00234 0.00256 -0.13458 D2 2.99705 0.00078 0.00000 0.02303 0.02344 3.02049 D3 0.13566 0.00034 0.00000 -0.01649 -0.01645 0.11921 D4 -3.00832 0.00004 0.00000 -0.02290 -0.02295 -3.03127 D5 -0.08947 0.00044 0.00000 0.01184 0.01199 -0.07748 D6 2.67984 -0.00004 0.00000 -0.00048 -0.00017 2.67967 D7 -1.89485 0.00081 0.00000 -0.02226 -0.02157 -1.91642 D8 -2.77232 0.00025 0.00000 -0.01096 -0.01108 -2.78340 D9 -0.00301 -0.00024 0.00000 -0.02328 -0.02324 -0.02625 D10 1.70549 0.00062 0.00000 -0.04506 -0.04465 1.66084 D11 1.68857 0.00195 0.00000 -0.02941 -0.02980 1.65878 D12 -1.82530 0.00147 0.00000 -0.04173 -0.04195 -1.86726 D13 -0.11681 0.00232 0.00000 -0.06351 -0.06336 -0.18017 D14 -2.79496 -0.00036 0.00000 0.00082 0.00111 -2.79386 D15 0.34931 -0.00002 0.00000 0.00801 0.00832 0.35763 D16 -0.07837 -0.00034 0.00000 0.02333 0.02351 -0.05487 D17 3.06590 0.00000 0.00000 0.03052 0.03072 3.09662 D18 1.85735 0.00062 0.00000 0.02054 0.01995 1.87730 D19 -1.28157 0.00096 0.00000 0.02773 0.02717 -1.25440 D20 -2.97882 0.00184 0.00000 0.08091 0.08102 -2.89780 D21 -0.85272 -0.00066 0.00000 0.05169 0.05193 -0.80079 D22 1.18601 -0.00032 0.00000 0.05604 0.05716 1.24317 D23 1.06729 0.00232 0.00000 0.08940 0.08966 1.15695 D24 -3.08980 -0.00018 0.00000 0.06018 0.06057 -3.02922 D25 -1.05107 0.00016 0.00000 0.06453 0.06580 -0.98526 D26 -0.87481 0.00114 0.00000 0.07625 0.07638 -0.79843 D27 1.25129 -0.00137 0.00000 0.04702 0.04729 1.29858 D28 -2.99317 -0.00102 0.00000 0.05137 0.05252 -2.94064 D29 0.08284 0.00078 0.00000 0.01493 0.01479 0.09763 D30 -3.05035 -0.00076 0.00000 -0.00861 -0.00877 -3.05912 D31 2.87219 0.00089 0.00000 0.00940 0.00931 2.88150 D32 -0.26100 -0.00065 0.00000 -0.01414 -0.01424 -0.27524 D33 -1.82048 0.00125 0.00000 0.01275 0.01339 -1.80709 D34 1.32952 -0.00029 0.00000 -0.01079 -0.01016 1.31935 D35 -0.89692 0.00262 0.00000 0.08235 0.08235 -0.81457 D36 -3.00244 0.00004 0.00000 0.05565 0.05522 -2.94722 D37 1.21336 0.00013 0.00000 0.04582 0.04432 1.25768 D38 -3.13722 0.00165 0.00000 0.06347 0.06378 -3.07343 D39 1.04044 -0.00093 0.00000 0.03677 0.03666 1.07710 D40 -1.02694 -0.00084 0.00000 0.02694 0.02575 -1.00119 D41 1.02004 0.00275 0.00000 0.07901 0.07917 1.09920 D42 -1.08549 0.00018 0.00000 0.05231 0.05204 -1.03345 D43 3.13031 0.00027 0.00000 0.04247 0.04113 -3.11174 D44 -1.09679 -0.00108 0.00000 -0.05659 -0.05555 -1.15234 D45 1.75380 0.00006 0.00000 0.00990 0.01035 1.76414 D46 -2.92605 -0.00097 0.00000 -0.05720 -0.05692 -2.98298 D47 -0.07546 0.00017 0.00000 0.00928 0.00898 -0.06649 D48 0.61191 -0.00009 0.00000 -0.07663 -0.07649 0.53543 D49 -2.82068 0.00105 0.00000 -0.01014 -0.01059 -2.83127 D50 -0.82479 -0.00049 0.00000 0.10325 0.10375 -0.72104 D51 -2.85267 -0.00043 0.00000 0.09581 0.09572 -2.75694 D52 1.34077 -0.00058 0.00000 0.09839 0.09888 1.43966 D53 -2.58732 -0.00129 0.00000 0.12836 0.12913 -2.45819 D54 1.66799 -0.00123 0.00000 0.12092 0.12111 1.78909 D55 -0.42176 -0.00137 0.00000 0.12350 0.12426 -0.29749 D56 0.93684 0.00018 0.00000 0.11687 0.11716 1.05400 D57 -1.09104 0.00024 0.00000 0.10943 0.10914 -0.98190 D58 3.10240 0.00009 0.00000 0.11201 0.11230 -3.06848 D59 -0.08847 0.00103 0.00000 0.03927 0.03970 -0.04878 D60 2.82521 0.00044 0.00000 0.02144 0.02186 2.84707 D61 -2.94176 0.00058 0.00000 -0.02122 -0.02139 -2.96315 D62 -0.02808 -0.00002 0.00000 -0.03905 -0.03923 -0.06731 D63 1.16061 -0.00020 0.00000 -0.04586 -0.04600 1.11460 D64 2.95948 -0.00133 0.00000 -0.04879 -0.04901 2.91047 D65 -0.58547 -0.00169 0.00000 -0.05843 -0.05851 -0.64397 D66 -1.75198 0.00066 0.00000 -0.02484 -0.02473 -1.77671 D67 0.04689 -0.00047 0.00000 -0.02777 -0.02773 0.01916 D68 2.78513 -0.00083 0.00000 -0.03741 -0.03723 2.74790 D69 -1.07776 0.00105 0.00000 0.11529 0.11489 -0.96287 D70 1.10526 0.00116 0.00000 0.11591 0.11573 1.22099 D71 3.13204 0.00165 0.00000 0.13259 0.13294 -3.01821 D72 0.71149 -0.00185 0.00000 0.10477 0.10393 0.81541 D73 2.89451 -0.00174 0.00000 0.10539 0.10477 2.99928 D74 -1.36190 -0.00125 0.00000 0.12207 0.12197 -1.23993 D75 -2.82852 -0.00126 0.00000 0.10105 0.10055 -2.72796 D76 -0.64549 -0.00114 0.00000 0.10166 0.10139 -0.54410 D77 1.38128 -0.00066 0.00000 0.11834 0.11860 1.49988 D78 -0.19445 -0.00059 0.00000 -0.14660 -0.14587 -0.34032 D79 -2.37903 -0.00011 0.00000 -0.15536 -0.15498 -2.53401 D80 1.85636 -0.00071 0.00000 -0.16322 -0.16329 1.69307 D81 1.96258 0.00014 0.00000 -0.14393 -0.14365 1.81893 D82 -0.22199 0.00062 0.00000 -0.15269 -0.15277 -0.37475 D83 -2.26979 0.00002 0.00000 -0.16056 -0.16107 -2.43086 D84 -2.27749 0.00002 0.00000 -0.15126 -0.15035 -2.42784 D85 1.82113 0.00049 0.00000 -0.16001 -0.15947 1.66166 D86 -0.22667 -0.00010 0.00000 -0.16788 -0.16777 -0.39445 Item Value Threshold Converged? Maximum Force 0.027386 0.000450 NO RMS Force 0.002800 0.000300 NO Maximum Displacement 0.269010 0.001800 NO RMS Displacement 0.069985 0.001200 NO Predicted change in Energy=-4.454288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.899485 -0.167050 -0.510401 2 6 0 -0.326563 0.755083 0.891307 3 1 0 -0.015556 1.480553 1.606177 4 6 0 -0.231783 -0.593956 1.010182 5 1 0 0.226517 -1.133041 1.805585 6 6 0 -1.285940 -1.212953 0.183266 7 6 0 -1.429670 1.059270 -0.051622 8 8 0 -1.615948 -2.350771 0.048871 9 8 0 -1.883826 2.099617 -0.413017 10 6 0 1.367208 1.391095 -0.350580 11 6 0 0.971498 0.791729 -1.488965 12 6 0 0.926511 -0.599393 -1.542761 13 6 0 1.347756 -1.312953 -0.438846 14 1 0 1.255505 2.455757 -0.274695 15 1 0 0.503889 1.377241 -2.255602 16 1 0 0.367020 -1.073436 -2.323896 17 1 0 1.135148 -2.362027 -0.354539 18 6 0 2.369786 0.747371 0.598998 19 1 0 2.087032 0.927179 1.627300 20 1 0 3.334043 1.221074 0.453721 21 6 0 2.525296 -0.767174 0.333246 22 1 0 2.694087 -1.308152 1.253520 23 1 0 3.396791 -0.915709 -0.296147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.299826 0.000000 3 H 3.277756 1.064927 0.000000 4 C 2.296879 1.357579 2.169228 0.000000 5 H 3.288892 2.169519 2.632345 1.064574 0.000000 6 C 1.396970 2.301064 3.300534 1.475871 2.219421 7 C 1.391066 1.482731 2.219345 2.301199 3.316383 8 O 2.271963 3.466777 4.434580 2.434427 2.821983 9 O 2.268812 2.436001 2.819719 3.465556 4.452620 10 C 3.622795 2.194460 2.397694 2.889441 3.510198 11 C 3.181099 2.711458 3.320942 3.100603 3.887647 12 C 3.039563 3.054421 3.889662 2.803425 3.462108 13 C 3.444240 2.974799 3.720808 2.260881 2.515356 14 H 4.109578 2.598998 2.470687 3.628179 4.273857 15 H 3.347651 3.313574 3.897927 3.884865 4.782436 16 H 3.040945 3.763253 4.702626 3.421190 4.132301 17 H 3.748495 3.661299 4.464745 2.618595 2.646159 18 C 4.504842 2.712158 2.691064 2.955738 3.096030 19 H 4.653969 2.529179 2.174292 2.841054 2.781692 20 H 5.499657 3.716001 3.551802 4.039690 4.126271 21 C 4.544290 3.280518 3.623335 2.844245 2.754275 22 H 5.051182 3.675931 3.904281 3.021590 2.534629 23 H 5.353217 4.250289 4.583124 3.869957 3.809875 6 7 8 9 10 6 C 0.000000 7 C 2.288849 0.000000 8 O 1.192308 3.416603 0.000000 9 O 3.418500 1.191296 4.482304 0.000000 10 C 3.755696 2.832316 4.802119 3.327931 0.000000 11 C 3.451251 2.811253 4.351451 3.319806 1.346012 12 C 2.872380 3.244418 3.473430 4.056965 2.361684 13 C 2.708021 3.673075 3.177810 4.699939 2.705558 14 H 4.486436 3.034815 5.608266 3.162494 1.073192 15 H 3.982546 2.949116 4.868509 3.101311 2.091560 16 H 3.006260 3.597187 3.345709 4.334285 3.311837 17 H 2.733363 4.286645 2.780539 5.387383 3.760292 18 C 4.168937 3.867357 5.078110 4.576676 1.523562 19 H 4.247628 3.899157 5.191191 4.615758 2.155313 20 H 5.228946 4.793173 6.117548 5.361831 2.131723 21 C 3.840147 4.373303 4.442809 5.311851 2.543012 22 H 4.122514 4.930868 4.595067 5.945379 3.408765 23 H 4.716583 5.220638 5.225513 6.082004 3.073031 11 12 13 14 15 11 C 0.000000 12 C 1.392888 0.000000 13 C 2.382017 1.380306 0.000000 14 H 2.079448 3.324179 3.773411 0.000000 15 H 1.072015 2.143323 3.354081 2.377418 0.000000 16 H 2.131042 1.071410 2.138370 4.176582 2.455446 17 H 3.355574 2.135949 1.073716 4.819949 4.242011 18 C 2.513318 2.912721 2.523212 2.218907 3.468004 19 H 3.312684 3.704932 3.135870 2.577901 4.217325 20 H 3.088686 3.618874 3.341153 2.524946 3.921045 21 C 2.857432 2.470560 1.510166 3.516994 3.922593 22 H 3.859797 3.383172 2.162576 4.309521 4.931759 23 H 3.196905 2.785029 2.092058 3.994040 4.179231 16 17 18 19 20 16 H 0.000000 17 H 2.475652 0.000000 18 C 3.983681 3.478781 0.000000 19 H 4.751090 3.956343 1.081521 0.000000 20 H 4.667243 4.281009 1.084109 1.737440 0.000000 21 C 3.436911 2.224661 1.545527 2.176576 2.149818 22 H 4.274136 2.475237 2.181455 2.346260 2.728774 23 H 3.649131 2.685195 2.149851 2.968393 2.265410 21 22 23 21 C 0.000000 22 H 1.080765 0.000000 23 H 1.085219 1.746216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.010259 -0.086421 0.346883 2 6 0 0.380726 0.686094 -1.080366 3 1 0 0.035516 1.342804 -1.844324 4 6 0 0.309318 -0.669604 -1.082225 5 1 0 -0.160374 -1.282082 -1.815421 6 6 0 1.398279 -1.197870 -0.237658 7 6 0 1.503625 1.088235 -0.199531 8 8 0 1.754342 -2.314299 -0.017651 9 8 0 1.947098 2.163199 0.059258 10 6 0 -1.289776 1.395760 0.153107 11 6 0 -0.850524 0.902077 1.325747 12 6 0 -0.776572 -0.478476 1.495275 13 6 0 -1.214439 -1.290307 0.468413 14 1 0 -1.201300 2.451918 -0.015541 15 1 0 -0.373252 1.558529 2.026103 16 1 0 -0.186133 -0.874779 2.296677 17 1 0 -0.983596 -2.338913 0.466589 18 6 0 -2.305684 0.656532 -0.708703 19 1 0 -2.055494 0.753317 -1.756427 20 1 0 -3.274656 1.124089 -0.575380 21 6 0 -2.423726 -0.832469 -0.311722 22 1 0 -2.607546 -1.452415 -1.177706 23 1 0 -3.274118 -0.942135 0.353492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445797 0.9013166 0.6776260 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 827.4079858768 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.018564 -0.000875 0.007424 Ang= 2.29 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) = -605.606676003 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000777284 0.000007611 0.000242011 2 6 -0.003140125 0.009850370 0.002968371 3 1 -0.000348871 0.000854356 -0.000572920 4 6 -0.000154524 -0.010418610 0.001561527 5 1 -0.000061189 -0.001024385 0.000062961 6 6 -0.000828251 -0.002569744 -0.001099225 7 6 -0.000898017 0.001861796 0.000458976 8 8 -0.000501330 0.000633163 0.000026628 9 8 -0.000587785 -0.000114938 -0.000364212 10 6 0.009418663 0.015462490 0.022021619 11 6 -0.000881701 -0.009060195 -0.021997191 12 6 -0.001596276 -0.012082532 0.006219606 13 6 -0.003683928 0.002891875 -0.011613485 14 1 0.000175483 0.001057765 0.002590128 15 1 -0.001225330 -0.001580915 -0.000739107 16 1 -0.000627970 -0.001429648 0.000637958 17 1 0.000629877 0.000280990 -0.002791043 18 6 0.002695878 0.003032357 0.001389139 19 1 0.001210327 0.001646253 0.000004834 20 1 -0.000434874 0.001522383 -0.001207347 21 6 0.000805616 0.001009426 0.000717787 22 1 -0.001201980 -0.000336523 0.000580395 23 1 0.000459023 -0.001493347 0.000902591 ------------------------------------------------------------------- Cartesian Forces: Max 0.022021619 RMS 0.005416878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026599407 RMS 0.002865394 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 --- -0.07836 -0.00340 0.00586 0.01121 0.01306 Eigenvalues --- 0.01565 0.01821 0.01957 0.02196 0.02377 Eigenvalues --- 0.02592 0.03174 0.03563 0.04073 0.04419 Eigenvalues --- 0.04843 0.05080 0.05176 0.05827 0.06453 Eigenvalues --- 0.07104 0.07288 0.07458 0.07770 0.08089 Eigenvalues --- 0.08395 0.09105 0.09990 0.10580 0.10739 Eigenvalues --- 0.11173 0.12508 0.12917 0.14535 0.15483 Eigenvalues --- 0.15718 0.19411 0.20143 0.22897 0.24984 Eigenvalues --- 0.25554 0.26809 0.28032 0.29414 0.30236 Eigenvalues --- 0.35077 0.35505 0.35549 0.35781 0.35800 Eigenvalues --- 0.35807 0.35818 0.36023 0.36061 0.36967 Eigenvalues --- 0.37087 0.37109 0.40658 0.42859 0.58052 Eigenvalues --- 0.65473 1.10358 1.149241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D6 1 0.65149 0.57084 -0.16972 0.12409 0.11145 D49 D48 R12 R17 D8 1 -0.11122 -0.10815 -0.10228 -0.10210 -0.09884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07537 0.03066 0.00093 -0.07836 2 R2 0.07858 0.03531 0.00059 -0.00340 3 R3 0.00116 -0.00435 -0.00067 0.00586 4 R4 -0.00265 -0.16972 0.00010 0.01121 5 R5 0.00137 -0.00581 -0.00023 0.01306 6 R6 -0.48720 0.65149 -0.00067 0.01565 7 R7 0.00118 -0.00342 0.00214 0.01821 8 R8 -0.00307 -0.00259 -0.00052 0.01957 9 R9 -0.43427 0.57084 0.00027 0.02196 10 R10 -0.00020 0.00815 -0.00016 0.02377 11 R11 -0.00013 0.00857 -0.00026 0.02592 12 R12 0.00584 -0.10228 -0.00015 0.03174 13 R13 0.00045 -0.00169 0.00035 0.03563 14 R14 0.00822 -0.00501 -0.00100 0.04073 15 R15 -0.10438 0.12409 -0.00026 0.04419 16 R16 -0.00007 0.00284 0.00040 0.04843 17 R17 0.01054 -0.10210 -0.00088 0.05080 18 R18 -0.00003 0.00198 0.00016 0.05176 19 R19 0.00041 -0.00282 0.00058 0.05827 20 R20 0.00264 0.00049 0.00020 0.06453 21 R21 0.00017 0.00014 0.00082 0.07104 22 R22 -0.00017 0.00054 -0.00015 0.07288 23 R23 -0.10084 0.02054 -0.00071 0.07458 24 R24 0.00023 -0.00042 0.00110 0.07770 25 R25 -0.00025 0.00098 0.00029 0.08089 26 A1 0.05069 -0.03587 0.00220 0.08395 27 A2 0.07351 -0.00037 0.00300 0.09105 28 A3 -0.15088 0.00893 0.00138 0.09990 29 A4 0.02658 -0.04105 -0.00219 0.10580 30 A5 0.03203 0.03492 0.00004 0.10739 31 A6 0.00903 -0.00979 -0.00145 0.11173 32 A7 0.05440 -0.05067 -0.00137 0.12508 33 A8 0.07123 0.00102 -0.00083 0.12917 34 A9 0.04557 0.03015 0.00232 0.14535 35 A10 0.06747 -0.01722 -0.00093 0.15483 36 A11 -0.15884 0.00433 -0.00003 0.15718 37 A12 -0.01029 -0.04137 0.00558 0.19411 38 A13 0.02663 -0.03123 -0.00332 0.20143 39 A14 -0.08533 -0.01007 -0.00291 0.22897 40 A15 0.07177 0.01785 -0.00012 0.24984 41 A16 0.01193 -0.00780 -0.00010 0.25554 42 A17 -0.07825 -0.01331 -0.00281 0.26809 43 A18 0.06818 0.01549 -0.00157 0.28032 44 A19 0.00899 -0.00212 -0.00013 0.29414 45 A20 0.00994 -0.03509 -0.00328 0.30236 46 A21 0.01645 0.00400 0.02365 0.35077 47 A22 0.01276 -0.05440 -0.00144 0.35505 48 A23 0.02493 0.01181 -0.00537 0.35549 49 A24 -0.06942 0.02269 -0.00017 0.35781 50 A25 0.02916 -0.00276 0.00112 0.35800 51 A26 0.02334 0.01645 0.00164 0.35807 52 A27 -0.00308 0.00266 -0.00220 0.35818 53 A28 -0.02024 -0.01922 -0.00030 0.36023 54 A29 0.03070 0.01029 0.00415 0.36061 55 A30 -0.02204 -0.01844 -0.01644 0.36967 56 A31 -0.00912 0.00384 0.00828 0.37087 57 A32 -0.01814 -0.01901 -0.00042 0.37109 58 A33 0.07486 -0.03906 0.01415 0.40658 59 A34 -0.02135 -0.02927 0.00371 0.42859 60 A35 0.02178 0.01585 0.00042 0.58052 61 A36 -0.07058 0.02060 0.00530 0.65473 62 A37 0.03379 -0.00095 -0.00052 1.10358 63 A38 0.00142 0.00980 0.00062 1.14924 64 A39 -0.00558 -0.01215 0.000001000.00000 65 A40 0.02536 0.00165 0.000001000.00000 66 A41 0.00127 -0.00631 0.000001000.00000 67 A42 -0.02014 0.01266 0.000001000.00000 68 A43 -0.00334 -0.00699 0.000001000.00000 69 A44 0.02187 0.02352 0.000001000.00000 70 A45 -0.00632 0.00271 0.000001000.00000 71 A46 0.00520 -0.01557 0.000001000.00000 72 A47 -0.01506 0.01027 0.000001000.00000 73 A48 -0.00568 -0.01765 0.000001000.00000 74 A49 0.00008 -0.00659 0.000001000.00000 75 D1 -0.24030 0.04289 0.000001000.00000 76 D2 -0.12827 0.04457 0.000001000.00000 77 D3 0.24219 -0.04064 0.000001000.00000 78 D4 0.12833 -0.03550 0.000001000.00000 79 D5 0.00347 0.01053 0.000001000.00000 80 D6 -0.15116 0.11145 0.000001000.00000 81 D7 -0.07943 0.08116 0.000001000.00000 82 D8 0.15472 -0.09884 0.000001000.00000 83 D9 0.00009 0.00208 0.000001000.00000 84 D10 0.07181 -0.02821 0.000001000.00000 85 D11 0.07697 -0.05159 0.000001000.00000 86 D12 -0.07766 0.04933 0.000001000.00000 87 D13 -0.00593 0.01903 0.000001000.00000 88 D14 -0.06701 -0.07725 0.000001000.00000 89 D15 0.05946 -0.08310 0.000001000.00000 90 D16 -0.14450 0.02047 0.000001000.00000 91 D17 -0.01802 0.01462 0.000001000.00000 92 D18 -0.10301 -0.00080 0.000001000.00000 93 D19 0.02346 -0.00664 0.000001000.00000 94 D20 0.03949 -0.01588 0.000001000.00000 95 D21 0.07212 -0.01199 0.000001000.00000 96 D22 0.10659 -0.02560 0.000001000.00000 97 D23 -0.04886 0.00020 0.000001000.00000 98 D24 -0.01622 0.00408 0.000001000.00000 99 D25 0.01825 -0.00952 0.000001000.00000 100 D26 -0.10694 -0.01537 0.000001000.00000 101 D27 -0.07431 -0.01149 0.000001000.00000 102 D28 -0.03983 -0.02509 0.000001000.00000 103 D29 0.14082 -0.02399 0.000001000.00000 104 D30 0.01538 -0.02560 0.000001000.00000 105 D31 0.05340 0.06857 0.000001000.00000 106 D32 -0.07204 0.06696 0.000001000.00000 107 D33 0.05405 0.00173 0.000001000.00000 108 D34 -0.07139 0.00012 0.000001000.00000 109 D35 0.03895 -0.00653 0.000001000.00000 110 D36 0.00275 -0.00923 0.000001000.00000 111 D37 -0.04156 0.00479 0.000001000.00000 112 D38 -0.05373 0.01529 0.000001000.00000 113 D39 -0.08993 0.01259 0.000001000.00000 114 D40 -0.13424 0.02661 0.000001000.00000 115 D41 0.10471 0.01244 0.000001000.00000 116 D42 0.06851 0.00973 0.000001000.00000 117 D43 0.02420 0.02376 0.000001000.00000 118 D44 0.02746 -0.02474 0.000001000.00000 119 D45 0.02491 -0.02782 0.000001000.00000 120 D46 -0.00426 -0.01205 0.000001000.00000 121 D47 -0.00680 -0.01513 0.000001000.00000 122 D48 0.03542 -0.10815 0.000001000.00000 123 D49 0.03287 -0.11122 0.000001000.00000 124 D50 -0.02127 -0.00674 0.000001000.00000 125 D51 -0.02034 0.00249 0.000001000.00000 126 D52 -0.02809 0.01806 0.000001000.00000 127 D53 -0.03166 0.06685 0.000001000.00000 128 D54 -0.03073 0.07608 0.000001000.00000 129 D55 -0.03848 0.09165 0.000001000.00000 130 D56 0.00773 -0.03049 0.000001000.00000 131 D57 0.00866 -0.02126 0.000001000.00000 132 D58 0.00091 -0.00569 0.000001000.00000 133 D59 0.00694 0.02006 0.000001000.00000 134 D60 0.00364 0.00151 0.000001000.00000 135 D61 0.00718 0.02023 0.000001000.00000 136 D62 0.00389 0.00168 0.000001000.00000 137 D63 -0.07977 0.03656 0.000001000.00000 138 D64 0.00397 -0.01775 0.000001000.00000 139 D65 -0.02842 0.07589 0.000001000.00000 140 D66 -0.07466 0.05869 0.000001000.00000 141 D67 0.00907 0.00438 0.000001000.00000 142 D68 -0.02331 0.09801 0.000001000.00000 143 D69 0.06156 -0.04546 0.000001000.00000 144 D70 0.05370 -0.01169 0.000001000.00000 145 D71 0.05356 -0.02762 0.000001000.00000 146 D72 0.01389 -0.07898 0.000001000.00000 147 D73 0.00602 -0.04521 0.000001000.00000 148 D74 0.00589 -0.06113 0.000001000.00000 149 D75 -0.01967 0.01603 0.000001000.00000 150 D76 -0.02753 0.04980 0.000001000.00000 151 D77 -0.02766 0.03388 0.000001000.00000 152 D78 0.00454 -0.00282 0.000001000.00000 153 D79 0.00772 -0.03192 0.000001000.00000 154 D80 0.01980 -0.01904 0.000001000.00000 155 D81 0.00988 0.02040 0.000001000.00000 156 D82 0.01306 -0.00870 0.000001000.00000 157 D83 0.02513 0.00418 0.000001000.00000 158 D84 -0.00187 0.01577 0.000001000.00000 159 D85 0.00131 -0.01332 0.000001000.00000 160 D86 0.01339 -0.00045 0.000001000.00000 RFO step: Lambda0=1.103293651D-05 Lambda=-4.49616096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07000968 RMS(Int)= 0.00260963 Iteration 2 RMS(Cart)= 0.00338871 RMS(Int)= 0.00067835 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00067833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00123 0.00000 -0.00334 -0.00296 2.63693 R2 2.62873 0.00179 0.00000 0.00048 0.00078 2.62951 R3 2.01242 0.00010 0.00000 0.00034 0.00034 2.01276 R4 2.56545 0.01139 0.00000 0.02263 0.02170 2.58715 R5 2.80195 0.00075 0.00000 0.00020 0.00001 2.80197 R6 4.14693 0.00404 0.00000 0.02621 0.02613 4.17306 R7 2.01175 0.00054 0.00000 0.00031 0.00031 2.01206 R8 2.78899 0.00100 0.00000 0.00430 0.00423 2.79322 R9 4.27245 0.00303 0.00000 -0.02867 -0.02892 4.24352 R10 2.25313 -0.00047 0.00000 -0.00007 -0.00007 2.25307 R11 2.25122 0.00023 0.00000 0.00104 0.00104 2.25226 R12 2.54359 0.02660 0.00000 0.04209 0.04225 2.58584 R13 2.02804 0.00121 0.00000 0.00145 0.00145 2.02949 R14 2.87911 -0.00104 0.00000 -0.00516 -0.00512 2.87400 R15 2.63218 0.00459 0.00000 0.00156 0.00178 2.63396 R16 2.02581 0.00020 0.00000 0.00038 0.00038 2.02619 R17 2.60840 -0.00955 0.00000 -0.01271 -0.01266 2.59574 R18 2.02467 0.00050 0.00000 0.00092 0.00092 2.02559 R19 2.02903 -0.00062 0.00000 0.00011 0.00011 2.02914 R20 2.85380 0.00647 0.00000 0.00970 0.00988 2.86368 R21 2.04378 -0.00004 0.00000 0.00018 0.00018 2.04396 R22 2.04867 0.00044 0.00000 0.00102 0.00102 2.04969 R23 2.92062 0.00631 0.00000 0.01700 0.01733 2.93796 R24 2.04235 0.00047 0.00000 0.00111 0.00111 2.04346 R25 2.05077 0.00005 0.00000 0.00005 0.00005 2.05082 A1 1.92616 0.00331 0.00000 0.00621 0.00631 1.93247 A2 2.21153 0.00171 0.00000 0.00134 0.00071 2.21224 A3 2.09950 0.00002 0.00000 0.00101 0.00123 2.10073 A4 1.52782 -0.00092 0.00000 0.01571 0.01629 1.54411 A5 1.88756 -0.00167 0.00000 -0.00273 -0.00226 1.88530 A6 1.85842 -0.00156 0.00000 0.01360 0.01211 1.87053 A7 1.72630 0.00274 0.00000 -0.03204 -0.03140 1.69490 A8 2.21265 -0.00053 0.00000 -0.00044 -0.00079 2.21186 A9 1.89425 -0.00001 0.00000 -0.00351 -0.00338 1.89088 A10 1.88459 0.00085 0.00000 -0.00263 -0.00403 1.88057 A11 2.11032 0.00039 0.00000 0.00183 0.00211 2.11243 A12 1.58786 0.00036 0.00000 -0.01708 -0.01675 1.57110 A13 1.57733 -0.00082 0.00000 0.03011 0.03101 1.60834 A14 1.85241 -0.00130 0.00000 -0.00071 -0.00103 1.85138 A15 2.13761 0.00007 0.00000 -0.00067 -0.00051 2.13710 A16 2.29307 0.00123 0.00000 0.00141 0.00157 2.29464 A17 1.85474 -0.00034 0.00000 -0.00077 -0.00128 1.85346 A18 2.14249 -0.00057 0.00000 -0.00295 -0.00270 2.13979 A19 2.28591 0.00090 0.00000 0.00372 0.00397 2.28988 A20 1.69376 -0.00213 0.00000 0.00938 0.00991 1.70367 A21 1.73875 -0.00015 0.00000 -0.01283 -0.01263 1.72612 A22 1.60354 0.00206 0.00000 0.01815 0.01748 1.62102 A23 2.06117 0.00314 0.00000 0.01111 0.01115 2.07232 A24 2.13227 -0.00291 0.00000 -0.01618 -0.01739 2.11489 A25 2.03038 -0.00021 0.00000 -0.00090 0.00018 2.03056 A26 2.07932 -0.00144 0.00000 -0.00157 -0.00237 2.07695 A27 2.08272 0.00250 0.00000 0.00523 0.00540 2.08811 A28 2.09876 -0.00129 0.00000 -0.00968 -0.00948 2.08928 A29 2.06639 0.00120 0.00000 0.00407 0.00330 2.06969 A30 2.07935 0.00108 0.00000 0.00433 0.00470 2.08404 A31 2.11031 -0.00207 0.00000 -0.00910 -0.00872 2.10160 A32 1.70617 0.00294 0.00000 0.00476 0.00523 1.71140 A33 1.69316 0.00025 0.00000 0.00603 0.00620 1.69935 A34 1.67313 -0.00267 0.00000 -0.01537 -0.01609 1.65703 A35 2.10303 -0.00326 0.00000 -0.01590 -0.01576 2.08727 A36 2.04882 0.00170 0.00000 0.02778 0.02672 2.07554 A37 2.05710 0.00134 0.00000 -0.01011 -0.00912 2.04799 A38 1.92870 -0.00027 0.00000 -0.00101 -0.00003 1.92866 A39 1.89353 0.00020 0.00000 -0.01341 -0.01215 1.88138 A40 1.95313 -0.00219 0.00000 0.00913 0.00533 1.95846 A41 1.86221 -0.00065 0.00000 -0.00084 -0.00146 1.86074 A42 1.93127 0.00137 0.00000 0.00273 0.00401 1.93528 A43 1.89194 0.00164 0.00000 0.00261 0.00360 1.89554 A44 1.94294 0.00395 0.00000 0.01876 0.01512 1.95806 A45 1.95651 -0.00093 0.00000 -0.01530 -0.01393 1.94258 A46 1.85480 -0.00205 0.00000 0.00394 0.00459 1.85939 A47 1.93887 -0.00164 0.00000 -0.00374 -0.00247 1.93639 A48 1.89089 0.00010 0.00000 0.00308 0.00385 1.89474 A49 1.87540 0.00046 0.00000 -0.00673 -0.00727 1.86812 D1 -0.13458 -0.00022 0.00000 -0.00937 -0.00911 -0.14368 D2 3.02049 -0.00056 0.00000 -0.01154 -0.01119 3.00929 D3 0.11921 0.00012 0.00000 0.01646 0.01627 0.13548 D4 -3.03127 -0.00004 0.00000 0.01598 0.01571 -3.01556 D5 -0.07748 0.00007 0.00000 0.01696 0.01696 -0.06052 D6 2.67967 -0.00026 0.00000 0.01138 0.01166 2.69134 D7 -1.91642 -0.00086 0.00000 0.04272 0.04352 -1.87290 D8 -2.78340 0.00009 0.00000 0.01779 0.01755 -2.76586 D9 -0.02625 -0.00024 0.00000 0.01221 0.01225 -0.01400 D10 1.66084 -0.00084 0.00000 0.04355 0.04411 1.70495 D11 1.65878 -0.00167 0.00000 0.04919 0.04871 1.70749 D12 -1.86726 -0.00200 0.00000 0.04361 0.04342 -1.82384 D13 -0.18017 -0.00260 0.00000 0.07495 0.07528 -0.10489 D14 -2.79386 -0.00026 0.00000 -0.01670 -0.01652 -2.81038 D15 0.35763 -0.00007 0.00000 -0.01611 -0.01583 0.34179 D16 -0.05487 0.00026 0.00000 -0.01729 -0.01713 -0.07200 D17 3.09662 0.00045 0.00000 -0.01670 -0.01645 3.08017 D18 1.87730 -0.00081 0.00000 -0.01636 -0.01721 1.86009 D19 -1.25440 -0.00062 0.00000 -0.01577 -0.01653 -1.27093 D20 -2.89780 -0.00184 0.00000 -0.07123 -0.07116 -2.96897 D21 -0.80079 0.00083 0.00000 -0.06023 -0.06001 -0.86080 D22 1.24317 0.00102 0.00000 -0.05897 -0.05790 1.18527 D23 1.15695 -0.00306 0.00000 -0.08036 -0.08004 1.07691 D24 -3.02922 -0.00039 0.00000 -0.06936 -0.06889 -3.09811 D25 -0.98526 -0.00020 0.00000 -0.06810 -0.06678 -1.05204 D26 -0.79843 -0.00184 0.00000 -0.06908 -0.06891 -0.86734 D27 1.29858 0.00083 0.00000 -0.05808 -0.05777 1.24082 D28 -2.94064 0.00102 0.00000 -0.05682 -0.05565 -2.99629 D29 0.09763 0.00008 0.00000 -0.00272 -0.00292 0.09471 D30 -3.05912 0.00045 0.00000 -0.00031 -0.00060 -3.05971 D31 2.88150 -0.00046 0.00000 -0.00841 -0.00852 2.87298 D32 -0.27524 -0.00009 0.00000 -0.00599 -0.00619 -0.28144 D33 -1.80709 -0.00053 0.00000 -0.01025 -0.00936 -1.81645 D34 1.31935 -0.00016 0.00000 -0.00783 -0.00703 1.31232 D35 -0.81457 -0.00274 0.00000 -0.07492 -0.07512 -0.88969 D36 -2.94722 -0.00011 0.00000 -0.06100 -0.06151 -3.00873 D37 1.25768 -0.00100 0.00000 -0.04872 -0.05013 1.20754 D38 -3.07343 -0.00256 0.00000 -0.06627 -0.06608 -3.13951 D39 1.07710 0.00007 0.00000 -0.05234 -0.05247 1.02463 D40 -1.00119 -0.00082 0.00000 -0.04007 -0.04109 -1.04227 D41 1.09920 -0.00294 0.00000 -0.06851 -0.06839 1.03081 D42 -1.03345 -0.00031 0.00000 -0.05459 -0.05478 -1.08823 D43 -3.11174 -0.00120 0.00000 -0.04231 -0.04340 3.12805 D44 -1.15234 0.00045 0.00000 0.01959 0.02030 -1.13205 D45 1.76414 -0.00084 0.00000 -0.01144 -0.01092 1.75322 D46 -2.98298 0.00103 0.00000 0.02606 0.02613 -2.95685 D47 -0.06649 -0.00026 0.00000 -0.00498 -0.00509 -0.07158 D48 0.53543 0.00096 0.00000 0.04420 0.04385 0.57927 D49 -2.83127 -0.00033 0.00000 0.01317 0.01263 -2.81864 D50 -0.72104 -0.00138 0.00000 -0.11308 -0.11285 -0.83389 D51 -2.75694 -0.00056 0.00000 -0.10363 -0.10402 -2.86097 D52 1.43966 -0.00137 0.00000 -0.10371 -0.10379 1.33586 D53 -2.45819 0.00024 0.00000 -0.13367 -0.13303 -2.59122 D54 1.78909 0.00106 0.00000 -0.12422 -0.12420 1.66489 D55 -0.29749 0.00024 0.00000 -0.12430 -0.12397 -0.42146 D56 1.05400 -0.00052 0.00000 -0.11833 -0.11805 0.93595 D57 -0.98190 0.00030 0.00000 -0.10889 -0.10923 -1.09112 D58 -3.06848 -0.00052 0.00000 -0.10896 -0.10899 3.10571 D59 -0.04878 -0.00099 0.00000 0.00673 0.00679 -0.04198 D60 2.84707 -0.00037 0.00000 0.00234 0.00233 2.84940 D61 -2.96315 -0.00019 0.00000 0.03609 0.03608 -2.92708 D62 -0.06731 0.00043 0.00000 0.03169 0.03162 -0.03569 D63 1.11460 0.00072 0.00000 0.01738 0.01692 1.13152 D64 2.91047 0.00199 0.00000 0.02322 0.02319 2.93366 D65 -0.64397 0.00176 0.00000 0.02584 0.02617 -0.61780 D66 -1.77671 -0.00038 0.00000 0.01984 0.01944 -1.75727 D67 0.01916 0.00090 0.00000 0.02569 0.02571 0.04487 D68 2.74790 0.00066 0.00000 0.02831 0.02869 2.77659 D69 -0.96287 -0.00079 0.00000 -0.11110 -0.11096 -1.07384 D70 1.22099 -0.00061 0.00000 -0.11325 -0.11333 1.10766 D71 -3.01821 -0.00180 0.00000 -0.12717 -0.12671 3.13826 D72 0.81541 0.00147 0.00000 -0.10816 -0.10844 0.70697 D73 2.99928 0.00165 0.00000 -0.11032 -0.11081 2.88847 D74 -1.23993 0.00046 0.00000 -0.12424 -0.12419 -1.36411 D75 -2.72796 0.00013 0.00000 -0.10733 -0.10739 -2.83535 D76 -0.54410 0.00030 0.00000 -0.10949 -0.10975 -0.65385 D77 1.49988 -0.00088 0.00000 -0.12341 -0.12313 1.37675 D78 -0.34032 0.00155 0.00000 0.15074 0.15116 -0.18917 D79 -2.53401 0.00102 0.00000 0.15949 0.15994 -2.37407 D80 1.69307 0.00135 0.00000 0.16796 0.16788 1.86095 D81 1.81893 0.00062 0.00000 0.15802 0.15798 1.97692 D82 -0.37475 0.00009 0.00000 0.16678 0.16677 -0.20799 D83 -2.43086 0.00043 0.00000 0.17525 0.17471 -2.25615 D84 -2.42784 0.00157 0.00000 0.16008 0.16062 -2.26722 D85 1.66166 0.00105 0.00000 0.16883 0.16940 1.83106 D86 -0.39445 0.00138 0.00000 0.17730 0.17734 -0.21710 Item Value Threshold Converged? Maximum Force 0.026599 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.306559 0.001800 NO RMS Displacement 0.069759 0.001200 NO Predicted change in Energy=-3.558076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.897643 -0.113599 -0.518944 2 6 0 -0.313817 0.718391 0.924987 3 1 0 0.016122 1.405353 1.669083 4 6 0 -0.244109 -0.647679 0.982669 5 1 0 0.196669 -1.230650 1.756960 6 6 0 -1.308773 -1.204459 0.121683 7 6 0 -1.418399 1.082877 0.005445 8 8 0 -1.663140 -2.326593 -0.070027 9 8 0 -1.869481 2.143449 -0.298211 10 6 0 1.347609 1.402420 -0.358871 11 6 0 0.958963 0.772009 -1.509511 12 6 0 0.942518 -0.621293 -1.544220 13 6 0 1.366216 -1.311393 -0.434703 14 1 0 1.197022 2.462436 -0.274754 15 1 0 0.454624 1.328582 -2.274702 16 1 0 0.396795 -1.122059 -2.319064 17 1 0 1.183963 -2.367315 -0.365409 18 6 0 2.403206 0.796287 0.552895 19 1 0 2.211631 1.062457 1.583599 20 1 0 3.359386 1.236572 0.291497 21 6 0 2.505944 -0.746308 0.388779 22 1 0 2.574317 -1.233812 1.351581 23 1 0 3.419694 -0.976318 -0.149663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.299054 0.000000 3 H 3.279813 1.065108 0.000000 4 C 2.296576 1.369063 2.180326 0.000000 5 H 3.288417 2.179802 2.643639 1.064737 0.000000 6 C 1.395402 2.309240 3.310726 1.478111 2.222875 7 C 1.391479 1.482737 2.220255 2.308409 3.320942 8 O 2.270211 3.476011 4.446554 2.437329 2.828050 9 O 2.267991 2.438667 2.823213 3.474607 4.458391 10 C 3.585471 2.208286 2.425997 2.921678 3.568538 11 C 3.150512 2.747659 3.375430 3.110283 3.906606 12 C 3.061937 3.077355 3.910347 2.791764 3.438808 13 C 3.477727 2.965012 3.691798 2.245575 2.485507 14 H 4.033924 2.600713 2.508077 3.651135 4.332142 15 H 3.270433 3.346766 3.968830 3.873539 4.782312 16 H 3.085753 3.796854 4.736881 3.396651 4.082379 17 H 3.820877 3.664703 4.442525 2.610336 2.602155 18 C 4.524824 2.743489 2.704626 3.045984 3.229094 19 H 4.763395 2.632497 2.223768 3.052268 3.057526 20 H 5.487817 3.763276 3.619895 4.124718 4.270544 21 C 4.540469 3.222408 3.531010 2.815177 2.727500 22 H 4.975155 3.512036 3.689222 2.902270 2.411960 23 H 5.399511 4.238634 4.534808 3.848847 3.753370 6 7 8 9 10 6 C 0.000000 7 C 2.292910 0.000000 8 O 1.192273 3.419076 0.000000 9 O 3.420409 1.191846 4.480617 0.000000 10 C 3.752748 2.808138 4.801415 3.301890 0.000000 11 C 3.421966 2.836121 4.306841 3.368708 1.368369 12 C 2.860704 3.298422 3.445395 4.135659 2.380034 13 C 2.734331 3.698695 3.215683 4.735431 2.714936 14 H 4.458956 2.970206 5.581867 3.083139 1.073958 15 H 3.907496 2.961023 4.765062 3.157846 2.115013 16 H 2.978758 3.682393 3.279086 4.459081 3.334577 17 H 2.793425 4.337470 2.862675 5.447480 3.773291 18 C 4.238834 3.871240 5.164841 4.560163 1.520855 19 H 4.435015 3.958296 5.406847 4.622254 2.152975 20 H 5.270596 4.788808 6.168680 5.339592 2.120786 21 C 3.851403 4.346646 4.482083 5.288383 2.552989 22 H 4.073315 4.808421 4.601216 5.820228 3.373452 23 H 4.741737 5.260369 5.259733 6.142506 3.161597 11 12 13 14 15 11 C 0.000000 12 C 1.393832 0.000000 13 C 2.379419 1.373604 0.000000 14 H 2.106855 3.344503 3.781005 0.000000 15 H 1.072216 2.138610 3.344557 2.415899 0.000000 16 H 2.135160 1.071898 2.127544 4.203353 2.451725 17 H 3.348873 2.120491 1.073773 4.830619 4.223385 18 C 2.517925 2.922505 2.548139 2.217191 3.474998 19 H 3.349756 3.772123 3.228535 2.538277 4.247868 20 H 3.036689 3.558479 3.315452 2.549353 3.877046 21 C 2.881309 2.489260 1.515395 3.528397 3.950596 22 H 3.849485 3.379884 2.157855 4.266633 4.920253 23 H 3.310744 2.864827 2.100070 4.096455 4.315088 16 17 18 19 20 16 H 0.000000 17 H 2.446848 0.000000 18 C 3.994232 3.512579 0.000000 19 H 4.826648 4.076527 1.081618 0.000000 20 H 4.599470 4.260516 1.084648 1.737005 0.000000 21 C 3.452841 2.223532 1.554699 2.187658 2.160935 22 H 4.269395 2.483137 2.188260 2.336285 2.800520 23 H 3.723636 2.641952 2.160778 2.936020 2.257241 21 22 23 21 C 0.000000 22 H 1.081353 0.000000 23 H 1.085248 1.742039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.006291 -0.043291 0.346156 2 6 0 0.360344 0.691346 -1.081016 3 1 0 -0.008836 1.340230 -1.840693 4 6 0 0.325323 -0.677265 -1.084468 5 1 0 -0.121745 -1.300935 -1.822595 6 6 0 1.428549 -1.172870 -0.234716 7 6 0 1.480662 1.119305 -0.209093 8 8 0 1.817923 -2.277320 -0.010904 9 8 0 1.911903 2.202017 0.040428 10 6 0 -1.281327 1.382308 0.224363 11 6 0 -0.843380 0.807221 1.386220 12 6 0 -0.788951 -0.582807 1.473543 13 6 0 -1.225679 -1.326096 0.404161 14 1 0 -1.161410 2.441738 0.095464 15 1 0 -0.332357 1.405785 2.114385 16 1 0 -0.208219 -1.039012 2.250455 17 1 0 -1.017499 -2.378936 0.369835 18 6 0 -2.346056 0.714513 -0.632025 19 1 0 -2.191127 0.945178 -1.677342 20 1 0 -3.305740 1.140165 -0.359463 21 6 0 -2.403061 -0.822645 -0.406229 22 1 0 -2.485926 -1.348811 -1.347295 23 1 0 -3.294633 -1.054708 0.167365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390139 0.8961454 0.6738422 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 825.3735010296 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.014006 -0.000481 -0.006151 Ang= -1.75 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) = -605.609656373 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 8 -0.000130391 -0.000313811 -0.000441377 2 6 -0.000643708 0.001387481 0.000696017 3 1 -0.000120319 0.000312058 -0.000243015 4 6 0.001320473 -0.001286914 -0.000672104 5 1 -0.000708527 -0.000614127 0.000328379 6 6 -0.000321768 -0.001060455 -0.000133255 7 6 -0.000138884 0.001295799 0.000584064 8 8 0.000109136 0.000528820 0.000110431 9 8 0.000094143 -0.000442954 0.000046990 10 6 0.001211587 0.002767450 0.004382021 11 6 0.000331119 -0.000815665 -0.003313687 12 6 -0.000411670 -0.003425414 0.002312004 13 6 -0.001753580 0.000590677 -0.002539301 14 1 0.000094907 0.000238451 0.000598083 15 1 -0.000064302 -0.000279517 -0.000201769 16 1 0.000198009 -0.000451452 -0.000042794 17 1 0.000733265 0.000003749 -0.000926886 18 6 0.000762398 0.001255252 0.000048330 19 1 0.000401057 0.000862736 -0.000074297 20 1 -0.000373042 0.000547603 -0.000805016 21 6 0.000230528 -0.000115173 -0.000115180 22 1 -0.000756414 -0.000243677 0.000083617 23 1 -0.000064015 -0.000740917 0.000318745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382021 RMS 0.001121998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361551 RMS 0.000614179 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 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07845 0.00141 0.00399 0.00808 0.01194 Eigenvalues --- 0.01395 0.01605 0.01887 0.02167 0.02375 Eigenvalues --- 0.02618 0.03193 0.03500 0.03868 0.04423 Eigenvalues --- 0.04813 0.05066 0.05128 0.05816 0.06377 Eigenvalues --- 0.07081 0.07273 0.07460 0.07853 0.08201 Eigenvalues --- 0.08530 0.09228 0.10022 0.10624 0.10838 Eigenvalues --- 0.11144 0.12537 0.12963 0.14449 0.15443 Eigenvalues --- 0.15657 0.19711 0.20405 0.22940 0.24984 Eigenvalues --- 0.25721 0.26941 0.28002 0.29412 0.30259 Eigenvalues --- 0.35500 0.35515 0.35780 0.35788 0.35802 Eigenvalues --- 0.35813 0.35936 0.36021 0.36182 0.37061 Eigenvalues --- 0.37109 0.38282 0.42243 0.42850 0.58071 Eigenvalues --- 0.65703 1.10359 1.149221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.65218 0.57014 -0.17085 0.12350 -0.11097 D6 D48 R12 R17 D8 1 0.11031 -0.10753 -0.10414 -0.10088 -0.10003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07582 0.03052 -0.00004 -0.07845 2 R2 0.07788 0.03528 0.00126 0.00141 3 R3 0.00126 -0.00435 -0.00003 0.00399 4 R4 -0.00187 -0.17085 0.00031 0.00808 5 R5 0.00069 -0.00553 0.00007 0.01194 6 R6 -0.49171 0.65218 -0.00003 0.01395 7 R7 0.00128 -0.00351 -0.00004 0.01605 8 R8 -0.00221 -0.00302 0.00035 0.01887 9 R9 -0.43466 0.57014 -0.00025 0.02167 10 R10 -0.00022 0.00822 0.00009 0.02375 11 R11 -0.00019 0.00863 -0.00026 0.02618 12 R12 0.00597 -0.10414 -0.00003 0.03193 13 R13 0.00044 -0.00177 0.00006 0.03500 14 R14 0.00611 -0.00396 -0.00077 0.03868 15 R15 -0.10432 0.12350 0.00008 0.04423 16 R16 -0.00009 0.00284 0.00014 0.04813 17 R17 0.01125 -0.10088 -0.00007 0.05066 18 R18 -0.00007 0.00194 0.00012 0.05128 19 R19 0.00045 -0.00277 0.00023 0.05816 20 R20 0.00472 -0.00063 -0.00019 0.06377 21 R21 0.00018 0.00012 0.00005 0.07081 22 R22 -0.00023 0.00052 0.00012 0.07273 23 R23 -0.10041 0.02000 -0.00001 0.07460 24 R24 0.00020 -0.00045 -0.00025 0.07853 25 R25 -0.00028 0.00100 0.00009 0.08201 26 A1 0.04898 -0.03565 0.00084 0.08530 27 A2 0.07049 0.00068 0.00060 0.09228 28 A3 -0.14996 0.00869 0.00048 0.10022 29 A4 0.02680 -0.04203 -0.00078 0.10624 30 A5 0.03334 0.03420 -0.00031 0.10838 31 A6 0.00904 -0.01041 -0.00062 0.11144 32 A7 0.05310 -0.04830 -0.00049 0.12537 33 A8 0.07234 -0.00046 -0.00016 0.12963 34 A9 0.04271 0.03138 0.00033 0.14449 35 A10 0.06723 -0.01730 0.00023 0.15443 36 A11 -0.15833 0.00520 -0.00012 0.15657 37 A12 -0.00885 -0.04001 0.00159 0.19711 38 A13 0.02917 -0.03341 0.00130 0.20405 39 A14 -0.08402 -0.01070 -0.00059 0.22940 40 A15 0.07118 0.01826 -0.00007 0.24984 41 A16 0.01147 -0.00759 0.00011 0.25721 42 A17 -0.07931 -0.01292 -0.00048 0.26941 43 A18 0.06872 0.01542 -0.00115 0.28002 44 A19 0.00945 -0.00245 -0.00011 0.29412 45 A20 0.01081 -0.03625 -0.00059 0.30259 46 A21 0.01815 0.00325 0.00026 0.35500 47 A22 0.01134 -0.05402 0.00031 0.35515 48 A23 0.02305 0.01220 0.00015 0.35780 49 A24 -0.06916 0.02486 0.00050 0.35788 50 A25 0.02999 -0.00343 -0.00011 0.35802 51 A26 0.02365 0.01593 0.00016 0.35813 52 A27 -0.00358 0.00263 -0.00107 0.35936 53 A28 -0.01973 -0.01871 -0.00012 0.36021 54 A29 0.02957 0.01043 0.00123 0.36182 55 A30 -0.02153 -0.01887 -0.00012 0.37061 56 A31 -0.00814 0.00406 0.00003 0.37109 57 A32 -0.01737 -0.01762 -0.00354 0.38282 58 A33 0.07494 -0.03903 0.00501 0.42243 59 A34 -0.01775 -0.03089 0.00175 0.42850 60 A35 0.02279 0.01542 0.00043 0.58071 61 A36 -0.07322 0.02006 0.00201 0.65703 62 A37 0.03432 -0.00046 -0.00009 1.10359 63 A38 0.00047 0.00933 -0.00049 1.14922 64 A39 -0.00317 -0.01336 0.000001000.00000 65 A40 0.02310 0.00577 0.000001000.00000 66 A41 0.00117 -0.00616 0.000001000.00000 67 A42 -0.01905 0.01168 0.000001000.00000 68 A43 -0.00328 -0.00908 0.000001000.00000 69 A44 0.02285 0.01871 0.000001000.00000 70 A45 -0.00500 0.00382 0.000001000.00000 71 A46 0.00301 -0.01377 0.000001000.00000 72 A47 -0.01626 0.01127 0.000001000.00000 73 A48 -0.00558 -0.01638 0.000001000.00000 74 A49 0.00075 -0.00669 0.000001000.00000 75 D1 -0.23851 0.04260 0.000001000.00000 76 D2 -0.12751 0.04473 0.000001000.00000 77 D3 0.23944 -0.04143 0.000001000.00000 78 D4 0.12750 -0.03640 0.000001000.00000 79 D5 0.00355 0.00918 0.000001000.00000 80 D6 -0.15292 0.11031 0.000001000.00000 81 D7 -0.07863 0.07805 0.000001000.00000 82 D8 0.15606 -0.10003 0.000001000.00000 83 D9 -0.00041 0.00110 0.000001000.00000 84 D10 0.07388 -0.03115 0.000001000.00000 85 D11 0.07941 -0.05506 0.000001000.00000 86 D12 -0.07705 0.04607 0.000001000.00000 87 D13 -0.00277 0.01382 0.000001000.00000 88 D14 -0.06123 -0.07691 0.000001000.00000 89 D15 0.06373 -0.08267 0.000001000.00000 90 D16 -0.14084 0.02106 0.000001000.00000 91 D17 -0.01588 0.01530 0.000001000.00000 92 D18 -0.10155 -0.00052 0.000001000.00000 93 D19 0.02342 -0.00627 0.000001000.00000 94 D20 0.04261 -0.01780 0.000001000.00000 95 D21 0.07399 -0.01378 0.000001000.00000 96 D22 0.10940 -0.02775 0.000001000.00000 97 D23 -0.04449 -0.00070 0.000001000.00000 98 D24 -0.01312 0.00332 0.000001000.00000 99 D25 0.02229 -0.01065 0.000001000.00000 100 D26 -0.10294 -0.01650 0.000001000.00000 101 D27 -0.07156 -0.01248 0.000001000.00000 102 D28 -0.03615 -0.02645 0.000001000.00000 103 D29 0.13953 -0.02280 0.000001000.00000 104 D30 0.01496 -0.02498 0.000001000.00000 105 D31 0.05144 0.06948 0.000001000.00000 106 D32 -0.07313 0.06731 0.000001000.00000 107 D33 0.05056 0.00288 0.000001000.00000 108 D34 -0.07402 0.00071 0.000001000.00000 109 D35 0.04232 -0.00787 0.000001000.00000 110 D36 0.00446 -0.01013 0.000001000.00000 111 D37 -0.03979 0.00290 0.000001000.00000 112 D38 -0.04966 0.01357 0.000001000.00000 113 D39 -0.08752 0.01131 0.000001000.00000 114 D40 -0.13177 0.02434 0.000001000.00000 115 D41 0.10854 0.01089 0.000001000.00000 116 D42 0.07068 0.00863 0.000001000.00000 117 D43 0.02643 0.02166 0.000001000.00000 118 D44 0.02932 -0.02593 0.000001000.00000 119 D45 0.02789 -0.02937 0.000001000.00000 120 D46 -0.00496 -0.01137 0.000001000.00000 121 D47 -0.00639 -0.01481 0.000001000.00000 122 D48 0.03436 -0.10753 0.000001000.00000 123 D49 0.03292 -0.11097 0.000001000.00000 124 D50 -0.01816 -0.00620 0.000001000.00000 125 D51 -0.01800 0.00379 0.000001000.00000 126 D52 -0.02576 0.02025 0.000001000.00000 127 D53 -0.02658 0.06625 0.000001000.00000 128 D54 -0.02642 0.07625 0.000001000.00000 129 D55 -0.03417 0.09271 0.000001000.00000 130 D56 0.01265 -0.03090 0.000001000.00000 131 D57 0.01281 -0.02090 0.000001000.00000 132 D58 0.00505 -0.00444 0.000001000.00000 133 D59 0.00520 0.01934 0.000001000.00000 134 D60 0.00362 0.00068 0.000001000.00000 135 D61 0.00422 0.01959 0.000001000.00000 136 D62 0.00264 0.00093 0.000001000.00000 137 D63 -0.07997 0.03461 0.000001000.00000 138 D64 0.00436 -0.01815 0.000001000.00000 139 D65 -0.03122 0.07615 0.000001000.00000 140 D66 -0.07648 0.05683 0.000001000.00000 141 D67 0.00785 0.00407 0.000001000.00000 142 D68 -0.02773 0.09837 0.000001000.00000 143 D69 0.06569 -0.04486 0.000001000.00000 144 D70 0.05775 -0.01278 0.000001000.00000 145 D71 0.05777 -0.02679 0.000001000.00000 146 D72 0.02008 -0.07920 0.000001000.00000 147 D73 0.01214 -0.04712 0.000001000.00000 148 D74 0.01216 -0.06113 0.000001000.00000 149 D75 -0.01664 0.01656 0.000001000.00000 150 D76 -0.02458 0.04864 0.000001000.00000 151 D77 -0.02456 0.03463 0.000001000.00000 152 D78 0.00259 -0.00428 0.000001000.00000 153 D79 0.00441 -0.03212 0.000001000.00000 154 D80 0.01624 -0.02057 0.000001000.00000 155 D81 0.00593 0.02095 0.000001000.00000 156 D82 0.00775 -0.00689 0.000001000.00000 157 D83 0.01958 0.00466 0.000001000.00000 158 D84 -0.00547 0.01472 0.000001000.00000 159 D85 -0.00365 -0.01312 0.000001000.00000 160 D86 0.00818 -0.00157 0.000001000.00000 RFO step: Lambda0=2.035724685D-08 Lambda=-8.96807359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05192661 RMS(Int)= 0.00134143 Iteration 2 RMS(Cart)= 0.00174838 RMS(Int)= 0.00034886 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00034886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 0.00042 0.00000 -0.00188 -0.00177 2.63516 R2 2.62951 0.00089 0.00000 0.00380 0.00386 2.63337 R3 2.01276 -0.00001 0.00000 -0.00048 -0.00048 2.01228 R4 2.58715 0.00214 0.00000 0.00192 0.00162 2.58878 R5 2.80197 -0.00002 0.00000 -0.00353 -0.00359 2.79838 R6 4.17306 0.00058 0.00000 0.01846 0.01846 4.19152 R7 2.01206 0.00028 0.00000 0.00090 0.00090 2.01296 R8 2.79322 0.00023 0.00000 0.00272 0.00271 2.79594 R9 4.24352 0.00023 0.00000 -0.02475 -0.02488 4.21864 R10 2.25307 -0.00055 0.00000 -0.00055 -0.00055 2.25252 R11 2.25226 -0.00044 0.00000 -0.00005 -0.00005 2.25221 R12 2.58584 0.00436 0.00000 0.00457 0.00459 2.59043 R13 2.02949 0.00027 0.00000 0.00068 0.00068 2.03017 R14 2.87400 -0.00086 0.00000 -0.00758 -0.00752 2.86648 R15 2.63396 0.00179 0.00000 0.00356 0.00358 2.63754 R16 2.02619 0.00003 0.00000 0.00012 0.00012 2.02632 R17 2.59574 -0.00300 0.00000 -0.00753 -0.00753 2.58821 R18 2.02559 0.00014 0.00000 0.00065 0.00065 2.02624 R19 2.02914 -0.00019 0.00000 0.00010 0.00010 2.02924 R20 2.86368 0.00098 0.00000 -0.00134 -0.00127 2.86241 R21 2.04396 0.00007 0.00000 0.00054 0.00054 2.04450 R22 2.04969 0.00009 0.00000 0.00043 0.00043 2.05012 R23 2.93796 0.00234 0.00000 0.01884 0.01903 2.95698 R24 2.04346 0.00014 0.00000 0.00087 0.00087 2.04433 R25 2.05082 -0.00006 0.00000 -0.00050 -0.00050 2.05032 A1 1.93247 0.00040 0.00000 0.00032 0.00038 1.93285 A2 2.21224 0.00043 0.00000 0.00497 0.00467 2.21691 A3 2.10073 -0.00015 0.00000 0.00282 0.00264 2.10337 A4 1.54411 -0.00018 0.00000 0.00019 0.00062 1.54473 A5 1.88530 -0.00027 0.00000 0.00237 0.00256 1.88786 A6 1.87053 -0.00030 0.00000 0.00257 0.00172 1.87225 A7 1.69490 0.00048 0.00000 -0.02833 -0.02801 1.66689 A8 2.21186 -0.00003 0.00000 0.00278 0.00258 2.21444 A9 1.89088 0.00007 0.00000 -0.00220 -0.00219 1.88869 A10 1.88057 0.00039 0.00000 0.00594 0.00500 1.88557 A11 2.11243 -0.00015 0.00000 -0.00887 -0.00889 2.10354 A12 1.57110 0.00017 0.00000 -0.00750 -0.00715 1.56396 A13 1.60834 -0.00034 0.00000 0.02427 0.02480 1.63313 A14 1.85138 -0.00020 0.00000 0.00018 0.00009 1.85147 A15 2.13710 0.00007 0.00000 0.00160 0.00163 2.13872 A16 2.29464 0.00013 0.00000 -0.00186 -0.00183 2.29281 A17 1.85346 -0.00001 0.00000 -0.00142 -0.00159 1.85187 A18 2.13979 -0.00012 0.00000 -0.00074 -0.00066 2.13913 A19 2.28988 0.00013 0.00000 0.00214 0.00223 2.29211 A20 1.70367 -0.00060 0.00000 -0.00056 -0.00050 1.70317 A21 1.72612 0.00007 0.00000 -0.00463 -0.00441 1.72171 A22 1.62102 0.00065 0.00000 0.00756 0.00721 1.62823 A23 2.07232 0.00076 0.00000 0.00562 0.00567 2.07798 A24 2.11489 -0.00070 0.00000 -0.00720 -0.00770 2.10718 A25 2.03056 -0.00011 0.00000 0.00053 0.00101 2.03158 A26 2.07695 -0.00003 0.00000 0.00233 0.00177 2.07872 A27 2.08811 0.00037 0.00000 0.00399 0.00424 2.09236 A28 2.08928 -0.00038 0.00000 -0.00276 -0.00259 2.08670 A29 2.06969 0.00024 0.00000 0.00338 0.00283 2.07252 A30 2.08404 0.00033 0.00000 0.00066 0.00092 2.08496 A31 2.10160 -0.00050 0.00000 -0.00683 -0.00662 2.09497 A32 1.71140 0.00047 0.00000 0.00362 0.00378 1.71519 A33 1.69935 0.00033 0.00000 0.01094 0.01119 1.71054 A34 1.65703 -0.00048 0.00000 -0.01163 -0.01217 1.64486 A35 2.08727 -0.00056 0.00000 -0.00451 -0.00451 2.08277 A36 2.07554 0.00016 0.00000 0.01082 0.01039 2.08593 A37 2.04799 0.00028 0.00000 -0.00755 -0.00705 2.04093 A38 1.92866 -0.00024 0.00000 -0.00335 -0.00292 1.92575 A39 1.88138 -0.00020 0.00000 -0.01470 -0.01412 1.86725 A40 1.95846 -0.00061 0.00000 0.00434 0.00261 1.96107 A41 1.86074 -0.00015 0.00000 -0.00022 -0.00057 1.86018 A42 1.93528 0.00058 0.00000 0.00737 0.00792 1.94320 A43 1.89554 0.00064 0.00000 0.00583 0.00628 1.90182 A44 1.95806 0.00087 0.00000 0.00510 0.00334 1.96140 A45 1.94258 -0.00039 0.00000 -0.01183 -0.01117 1.93141 A46 1.85939 -0.00072 0.00000 -0.00184 -0.00149 1.85790 A47 1.93639 -0.00014 0.00000 0.00298 0.00343 1.93982 A48 1.89474 0.00022 0.00000 0.00832 0.00889 1.90363 A49 1.86812 0.00012 0.00000 -0.00273 -0.00305 1.86507 D1 -0.14368 -0.00012 0.00000 -0.00405 -0.00386 -0.14754 D2 3.00929 -0.00018 0.00000 0.00299 0.00329 3.01258 D3 0.13548 0.00009 0.00000 0.00601 0.00583 0.14131 D4 -3.01556 0.00001 0.00000 0.00374 0.00350 -3.01206 D5 -0.06052 0.00024 0.00000 0.05352 0.05356 -0.00696 D6 2.69134 -0.00010 0.00000 0.02860 0.02876 2.72009 D7 -1.87290 -0.00030 0.00000 0.05718 0.05764 -1.81526 D8 -2.76586 0.00027 0.00000 0.02835 0.02826 -2.73760 D9 -0.01400 -0.00007 0.00000 0.00343 0.00345 -0.01055 D10 1.70495 -0.00027 0.00000 0.03201 0.03233 1.73728 D11 1.70749 -0.00004 0.00000 0.05820 0.05800 1.76549 D12 -1.82384 -0.00038 0.00000 0.03328 0.03320 -1.79064 D13 -0.10489 -0.00058 0.00000 0.06185 0.06208 -0.04281 D14 -2.81038 -0.00013 0.00000 -0.02958 -0.02953 -2.83991 D15 0.34179 -0.00003 0.00000 -0.02701 -0.02689 0.31490 D16 -0.07200 0.00002 0.00000 -0.00567 -0.00558 -0.07757 D17 3.08017 0.00012 0.00000 -0.00310 -0.00294 3.07724 D18 1.86009 -0.00018 0.00000 -0.01347 -0.01403 1.84606 D19 -1.27093 -0.00008 0.00000 -0.01090 -0.01139 -1.28232 D20 -2.96897 -0.00040 0.00000 -0.05243 -0.05253 -3.02149 D21 -0.86080 0.00025 0.00000 -0.04787 -0.04785 -0.90865 D22 1.18527 0.00028 0.00000 -0.04644 -0.04598 1.13929 D23 1.07691 -0.00073 0.00000 -0.05834 -0.05812 1.01879 D24 -3.09811 -0.00008 0.00000 -0.05378 -0.05344 3.13164 D25 -1.05204 -0.00006 0.00000 -0.05235 -0.05157 -1.10361 D26 -0.86734 -0.00055 0.00000 -0.05076 -0.05077 -0.91811 D27 1.24082 0.00010 0.00000 -0.04620 -0.04608 1.19473 D28 -2.99629 0.00012 0.00000 -0.04477 -0.04422 -3.04051 D29 0.09471 0.00010 0.00000 0.00024 0.00011 0.09482 D30 -3.05971 0.00017 0.00000 -0.00766 -0.00788 -3.06760 D31 2.87298 -0.00019 0.00000 -0.02002 -0.01990 2.85308 D32 -0.28144 -0.00011 0.00000 -0.02791 -0.02790 -0.30934 D33 -1.81645 -0.00021 0.00000 -0.01460 -0.01401 -1.83046 D34 1.31232 -0.00013 0.00000 -0.02249 -0.02200 1.29031 D35 -0.88969 -0.00046 0.00000 -0.05118 -0.05135 -0.94104 D36 -3.00873 -0.00007 0.00000 -0.05004 -0.05039 -3.05912 D37 1.20754 -0.00031 0.00000 -0.04191 -0.04262 1.16492 D38 -3.13951 -0.00060 0.00000 -0.05263 -0.05248 3.09119 D39 1.02463 -0.00021 0.00000 -0.05149 -0.05152 0.97311 D40 -1.04227 -0.00045 0.00000 -0.04336 -0.04375 -1.08603 D41 1.03081 -0.00044 0.00000 -0.04398 -0.04382 0.98699 D42 -1.08823 -0.00005 0.00000 -0.04284 -0.04286 -1.13110 D43 3.12805 -0.00030 0.00000 -0.03471 -0.03510 3.09295 D44 -1.13205 0.00014 0.00000 -0.01421 -0.01381 -1.14585 D45 1.75322 -0.00006 0.00000 0.00092 0.00128 1.75450 D46 -2.95685 0.00020 0.00000 -0.01001 -0.00990 -2.96675 D47 -0.07158 0.00000 0.00000 0.00511 0.00518 -0.06640 D48 0.57927 0.00038 0.00000 -0.00716 -0.00726 0.57201 D49 -2.81864 0.00017 0.00000 0.00797 0.00782 -2.81082 D50 -0.83389 -0.00064 0.00000 -0.07992 -0.07989 -0.91378 D51 -2.86097 -0.00021 0.00000 -0.06941 -0.06968 -2.93065 D52 1.33586 -0.00051 0.00000 -0.06964 -0.06981 1.26606 D53 -2.59122 -0.00022 0.00000 -0.08280 -0.08248 -2.67370 D54 1.66489 0.00021 0.00000 -0.07229 -0.07227 1.59262 D55 -0.42146 -0.00009 0.00000 -0.07252 -0.07240 -0.49386 D56 0.93595 -0.00024 0.00000 -0.08116 -0.08098 0.85498 D57 -1.09112 0.00019 0.00000 -0.07065 -0.07077 -1.16189 D58 3.10571 -0.00011 0.00000 -0.07088 -0.07090 3.03481 D59 -0.04198 -0.00016 0.00000 0.04827 0.04840 0.00641 D60 2.84940 0.00006 0.00000 0.03501 0.03502 2.88443 D61 -2.92708 -0.00006 0.00000 0.03213 0.03234 -2.89473 D62 -0.03569 0.00015 0.00000 0.01886 0.01897 -0.01672 D63 1.13152 0.00001 0.00000 -0.01866 -0.01899 1.11253 D64 2.93366 0.00054 0.00000 -0.00474 -0.00470 2.92895 D65 -0.61780 0.00026 0.00000 -0.00982 -0.00950 -0.62731 D66 -1.75727 -0.00033 0.00000 -0.00638 -0.00666 -1.76393 D67 0.04487 0.00019 0.00000 0.00753 0.00762 0.05249 D68 2.77659 -0.00009 0.00000 0.00245 0.00282 2.77941 D69 -1.07384 -0.00011 0.00000 -0.07264 -0.07231 -1.14615 D70 1.10766 0.00006 0.00000 -0.07393 -0.07385 1.03381 D71 3.13826 -0.00042 0.00000 -0.08447 -0.08411 3.05416 D72 0.70697 0.00018 0.00000 -0.07299 -0.07299 0.63398 D73 2.88847 0.00036 0.00000 -0.07429 -0.07453 2.81394 D74 -1.36411 -0.00012 0.00000 -0.08483 -0.08479 -1.44890 D75 -2.83535 -0.00028 0.00000 -0.07738 -0.07722 -2.91257 D76 -0.65385 -0.00011 0.00000 -0.07867 -0.07876 -0.73261 D77 1.37675 -0.00059 0.00000 -0.08922 -0.08901 1.28774 D78 -0.18917 0.00050 0.00000 0.10473 0.10487 -0.08430 D79 -2.37407 0.00046 0.00000 0.11417 0.11444 -2.25963 D80 1.86095 0.00027 0.00000 0.11075 0.11073 1.97168 D81 1.97692 0.00017 0.00000 0.10908 0.10900 2.08591 D82 -0.20799 0.00013 0.00000 0.11853 0.11857 -0.08942 D83 -2.25615 -0.00006 0.00000 0.11510 0.11486 -2.14130 D84 -2.26722 0.00070 0.00000 0.11651 0.11671 -2.15051 D85 1.83106 0.00067 0.00000 0.12596 0.12628 1.95734 D86 -0.21710 0.00047 0.00000 0.12253 0.12257 -0.09454 Item Value Threshold Converged? Maximum Force 0.004362 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.222941 0.001800 NO RMS Displacement 0.051864 0.001200 NO Predicted change in Energy=-5.773673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896883 -0.068958 -0.520003 2 6 0 -0.303234 0.688808 0.951626 3 1 0 0.055332 1.348724 1.706512 4 6 0 -0.248851 -0.680015 0.958910 5 1 0 0.166664 -1.299222 1.719573 6 6 0 -1.322218 -1.190180 0.077620 7 6 0 -1.405151 1.102308 0.052916 8 8 0 -1.685046 -2.300383 -0.160350 9 8 0 -1.846688 2.178255 -0.207502 10 6 0 1.328561 1.405703 -0.368630 11 6 0 0.935752 0.756820 -1.510444 12 6 0 0.966471 -0.638184 -1.543215 13 6 0 1.382251 -1.314292 -0.427033 14 1 0 1.153725 2.462187 -0.282404 15 1 0 0.407107 1.292376 -2.274318 16 1 0 0.447673 -1.158878 -2.323872 17 1 0 1.226388 -2.374990 -0.365965 18 6 0 2.416695 0.827707 0.516129 19 1 0 2.286211 1.159082 1.537737 20 1 0 3.358153 1.243917 0.173522 21 6 0 2.488744 -0.732949 0.428594 22 1 0 2.484110 -1.179670 1.413856 23 1 0 3.423550 -1.018812 -0.042158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.297742 0.000000 3 H 3.283037 1.064853 0.000000 4 C 2.297082 1.369922 2.183396 0.000000 5 H 3.284429 2.182386 2.650317 1.065212 0.000000 6 C 1.394465 2.309288 3.316167 1.479547 2.219159 7 C 1.393521 1.480839 2.219935 2.309660 3.318989 8 O 2.270129 3.475796 4.453097 2.437415 2.822280 9 O 2.269392 2.438090 2.822986 3.476105 4.456461 10 C 3.549793 2.218056 2.435277 2.932713 3.609323 11 C 3.112347 2.757082 3.387373 3.092812 3.905357 12 C 3.093506 3.097950 3.916466 2.781976 3.423806 13 C 3.508878 2.958711 3.661200 2.232407 2.466941 14 H 3.971065 2.605846 2.530228 3.658075 4.373831 15 H 3.199878 3.357915 3.996739 3.843744 4.767111 16 H 3.152589 3.834931 4.762982 3.389855 4.055627 17 H 3.885401 3.669149 4.419568 2.608556 2.574832 18 C 4.525984 2.758073 2.695275 3.094255 3.321859 19 H 4.820856 2.696278 2.245278 3.184942 3.250969 20 H 5.460772 3.784092 3.642756 4.162791 4.363878 21 C 4.535906 3.176491 3.447887 2.788989 2.716495 22 H 4.915953 3.387352 3.518151 2.815263 2.340579 23 H 5.425640 4.218115 4.473027 3.821446 3.713440 6 7 8 9 10 6 C 0.000000 7 C 2.294121 0.000000 8 O 1.191984 3.420838 0.000000 9 O 3.420923 1.191820 4.481802 0.000000 10 C 3.736894 2.782612 4.781242 3.271851 0.000000 11 C 3.378044 2.836068 4.247096 3.385278 1.370798 12 C 2.858304 3.346870 3.421368 4.198848 2.385002 13 C 2.753948 3.720204 3.232925 4.761526 2.721151 14 H 4.427154 2.917114 5.545772 3.014748 1.074319 15 H 3.832135 2.955744 4.664105 3.183724 2.119803 16 H 2.983397 3.767631 3.245358 4.569417 3.343054 17 H 2.845335 4.380875 2.919638 5.495539 3.782074 18 C 4.271256 3.859595 5.202581 4.530348 1.516875 19 H 4.546618 3.979205 5.533740 4.600591 2.147592 20 H 5.276353 4.766935 6.173118 5.301749 2.106976 21 C 3.854305 4.321078 4.497135 5.260769 2.560355 22 H 4.034076 4.710195 4.595213 5.714917 3.346148 23 H 4.750371 5.274897 5.268220 6.166359 3.220844 11 12 13 14 15 11 C 0.000000 12 C 1.395727 0.000000 13 C 2.379631 1.369619 0.000000 14 H 2.112787 3.352165 3.786150 0.000000 15 H 1.072282 2.138799 3.340371 2.427677 0.000000 16 H 2.137706 1.072240 2.120280 4.216421 2.452090 17 H 3.347019 2.114231 1.073827 4.838444 4.214571 18 C 2.511018 2.914256 2.558865 2.214559 3.470007 19 H 3.358119 3.803176 3.285581 2.508690 4.252125 20 H 2.990156 3.494229 3.287748 2.559601 3.834441 21 C 2.896733 2.492855 1.514722 3.535065 3.967478 22 H 3.833920 3.367597 2.149672 4.232062 4.901794 23 H 3.390851 2.904357 2.098175 4.162593 4.407159 16 17 18 19 20 16 H 0.000000 17 H 2.432843 0.000000 18 C 3.986122 3.528767 0.000000 19 H 4.864688 4.151744 1.081905 0.000000 20 H 4.525626 4.234615 1.084875 1.737049 0.000000 21 C 3.453036 2.218371 1.564768 2.202498 2.174611 22 H 4.256539 2.485643 2.200006 2.350377 2.859398 23 H 3.752557 2.602228 2.176023 2.921101 2.273925 21 22 23 21 C 0.000000 22 H 1.081815 0.000000 23 H 1.084983 1.740230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.004464 -0.026511 0.346411 2 6 0 0.353376 0.691135 -1.081353 3 1 0 -0.041018 1.340631 -1.827355 4 6 0 0.329436 -0.678576 -1.083861 5 1 0 -0.093424 -1.309165 -1.831004 6 6 0 1.438384 -1.162048 -0.232071 7 6 0 1.470689 1.131783 -0.215140 8 8 0 1.832522 -2.263171 -0.001832 9 8 0 1.895224 2.218079 0.030145 10 6 0 -1.256142 1.375429 0.282820 11 6 0 -0.816856 0.738886 1.414600 12 6 0 -0.815431 -0.656352 1.451524 13 6 0 -1.247315 -1.344899 0.349146 14 1 0 -1.107480 2.435285 0.189188 15 1 0 -0.278977 1.288376 2.161952 16 1 0 -0.263296 -1.163013 2.218427 17 1 0 -1.069553 -2.402038 0.286202 18 6 0 -2.355608 0.770677 -0.569448 19 1 0 -2.261447 1.101817 -1.595118 20 1 0 -3.296097 1.166822 -0.201341 21 6 0 -2.390235 -0.790928 -0.476223 22 1 0 -2.403415 -1.240384 -1.460163 23 1 0 -3.304759 -1.096146 0.021449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365826 0.8976657 0.6736602 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 825.1928606325 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010927 0.000091 -0.000225 Ang= -1.25 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) = -605.610129726 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 8 -0.000489968 0.000111296 -0.000110731 2 6 0.000661589 0.000551607 -0.000260156 3 1 -0.000609127 -0.000070292 0.000358274 4 6 -0.000293827 -0.001267857 0.000901535 5 1 -0.000135788 0.000053080 0.000058365 6 6 0.000773453 -0.000322319 -0.001020868 7 6 -0.000363140 0.000123014 -0.000068237 8 8 -0.000423588 0.000303833 0.000370060 9 8 -0.000036745 -0.000279170 0.000166530 10 6 -0.001641903 -0.000021382 0.000479329 11 6 0.002818367 0.000138154 -0.001999842 12 6 -0.003591073 0.000573987 -0.000326604 13 6 -0.000175957 -0.000182612 0.000501405 14 1 -0.000314696 -0.000193273 0.000142279 15 1 0.000178791 -0.000058300 -0.000046539 16 1 -0.000071842 0.000183665 -0.000106905 17 1 0.000565543 -0.000139439 -0.000353807 18 6 0.001441719 -0.001434727 -0.000625898 19 1 0.000560628 -0.000674583 0.000074305 20 1 0.000425891 -0.000805995 -0.000210976 21 6 0.000123518 0.001913612 0.001484223 22 1 0.000107440 0.000662852 0.000185696 23 1 0.000490717 0.000834848 0.000408562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591073 RMS 0.000846264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799314 RMS 0.000433648 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 22 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 --- -0.07801 0.00013 0.00374 0.01108 0.01307 Eigenvalues --- 0.01593 0.01720 0.01886 0.02170 0.02259 Eigenvalues --- 0.02529 0.03202 0.03479 0.03873 0.04338 Eigenvalues --- 0.04790 0.05014 0.05111 0.05812 0.06350 Eigenvalues --- 0.07064 0.07228 0.07498 0.07906 0.08238 Eigenvalues --- 0.08569 0.09267 0.09909 0.10618 0.10888 Eigenvalues --- 0.11135 0.12573 0.12975 0.14435 0.15438 Eigenvalues --- 0.15669 0.19745 0.20439 0.22958 0.24981 Eigenvalues --- 0.25807 0.26974 0.28002 0.29408 0.30259 Eigenvalues --- 0.35500 0.35515 0.35779 0.35787 0.35802 Eigenvalues --- 0.35814 0.35956 0.36021 0.36182 0.37061 Eigenvalues --- 0.37110 0.38690 0.42817 0.43315 0.58066 Eigenvalues --- 0.65682 1.10359 1.149481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 R12 1 0.65225 0.57044 -0.17364 0.12355 -0.11020 D49 D6 D8 D68 D48 1 -0.11006 0.10507 -0.10443 0.10224 -0.09959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07620 0.03095 -0.00025 -0.07801 2 R2 0.07688 0.03562 0.00103 0.00013 3 R3 0.00134 -0.00431 -0.00008 0.00374 4 R4 -0.00074 -0.17364 0.00015 0.01108 5 R5 0.00021 -0.00506 -0.00042 0.01307 6 R6 -0.49451 0.65225 -0.00020 0.01593 7 R7 0.00131 -0.00345 -0.00135 0.01720 8 R8 -0.00143 -0.00356 -0.00082 0.01886 9 R9 -0.43411 0.57044 -0.00010 0.02170 10 R10 -0.00021 0.00795 -0.00140 0.02259 11 R11 -0.00019 0.00830 -0.00042 0.02529 12 R12 0.00715 -0.11020 -0.00026 0.03202 13 R13 0.00043 -0.00203 0.00048 0.03479 14 R14 0.00462 -0.00320 -0.00031 0.03873 15 R15 -0.10444 0.12355 0.00037 0.04338 16 R16 -0.00010 0.00279 -0.00046 0.04790 17 R17 0.01118 -0.09954 0.00046 0.05014 18 R18 -0.00010 0.00197 0.00006 0.05111 19 R19 0.00047 -0.00277 0.00002 0.05812 20 R20 0.00650 -0.00079 0.00093 0.06350 21 R21 0.00017 0.00013 -0.00024 0.07064 22 R22 -0.00026 0.00055 0.00036 0.07228 23 R23 -0.10088 0.01861 0.00083 0.07498 24 R24 0.00018 -0.00056 -0.00033 0.07906 25 R25 -0.00027 0.00098 -0.00040 0.08238 26 A1 0.04850 -0.03657 -0.00160 0.08569 27 A2 0.06915 -0.00037 0.00031 0.09267 28 A3 -0.14864 0.00629 0.00021 0.09909 29 A4 0.02715 -0.03952 0.00083 0.10618 30 A5 0.03515 0.03331 -0.00038 0.10888 31 A6 0.00988 -0.01023 0.00016 0.11135 32 A7 0.05215 -0.04647 -0.00077 0.12573 33 A8 0.07208 -0.00031 0.00042 0.12975 34 A9 0.03999 0.03306 -0.00016 0.14435 35 A10 0.06642 -0.01851 0.00002 0.15438 36 A11 -0.15787 0.00678 0.00017 0.15669 37 A12 -0.00853 -0.03901 -0.00227 0.19745 38 A13 0.03060 -0.03701 -0.00048 0.20439 39 A14 -0.08295 -0.01139 0.00043 0.22958 40 A15 0.07018 0.01853 0.00012 0.24981 41 A16 0.01054 -0.00717 0.00049 0.25807 42 A17 -0.08013 -0.01228 0.00179 0.26974 43 A18 0.06904 0.01540 0.00223 0.28002 44 A19 0.00968 -0.00307 -0.00003 0.29408 45 A20 0.01162 -0.03610 0.00048 0.30259 46 A21 0.01922 0.00314 -0.00025 0.35500 47 A22 0.00991 -0.05229 0.00003 0.35515 48 A23 0.02183 0.01230 0.00000 0.35779 49 A24 -0.06866 0.02506 -0.00009 0.35787 50 A25 0.03050 -0.00426 -0.00004 0.35802 51 A26 0.02418 0.01487 0.00008 0.35814 52 A27 -0.00405 0.00207 -0.00020 0.35956 53 A28 -0.01993 -0.01864 -0.00001 0.36021 54 A29 0.02831 0.01114 0.00004 0.36182 55 A30 -0.02076 -0.01939 -0.00019 0.37061 56 A31 -0.00740 0.00440 0.00005 0.37110 57 A32 -0.01790 -0.01717 0.00015 0.38690 58 A33 0.07460 -0.03907 -0.00120 0.42817 59 A34 -0.01527 -0.03220 0.00081 0.43315 60 A35 0.02316 0.01580 -0.00013 0.58066 61 A36 -0.07430 0.01974 0.00018 0.65682 62 A37 0.03425 0.00008 0.00003 1.10359 63 A38 0.00025 0.00891 -0.00037 1.14948 64 A39 -0.00145 -0.01406 0.000001000.00000 65 A40 0.02137 0.00865 0.000001000.00000 66 A41 0.00111 -0.00625 0.000001000.00000 67 A42 -0.01849 0.01096 0.000001000.00000 68 A43 -0.00321 -0.01046 0.000001000.00000 69 A44 0.02399 0.01537 0.000001000.00000 70 A45 -0.00438 0.00519 0.000001000.00000 71 A46 0.00183 -0.01252 0.000001000.00000 72 A47 -0.01715 0.01247 0.000001000.00000 73 A48 -0.00584 -0.01604 0.000001000.00000 74 A49 0.00125 -0.00728 0.000001000.00000 75 D1 -0.23770 0.04020 0.000001000.00000 76 D2 -0.12612 0.04186 0.000001000.00000 77 D3 0.23790 -0.03961 0.000001000.00000 78 D4 0.12748 -0.03553 0.000001000.00000 79 D5 0.00408 0.00047 0.000001000.00000 80 D6 -0.15412 0.10507 0.000001000.00000 81 D7 -0.07812 0.06914 0.000001000.00000 82 D8 0.15732 -0.10443 0.000001000.00000 83 D9 -0.00088 0.00016 0.000001000.00000 84 D10 0.07512 -0.03576 0.000001000.00000 85 D11 0.08125 -0.06112 0.000001000.00000 86 D12 -0.07695 0.04348 0.000001000.00000 87 D13 -0.00095 0.00756 0.000001000.00000 88 D14 -0.05477 -0.07400 0.000001000.00000 89 D15 0.06869 -0.07874 0.000001000.00000 90 D16 -0.13923 0.02035 0.000001000.00000 91 D17 -0.01577 0.01562 0.000001000.00000 92 D18 -0.10066 -0.00111 0.000001000.00000 93 D19 0.02280 -0.00585 0.000001000.00000 94 D20 0.04554 -0.01726 0.000001000.00000 95 D21 0.07601 -0.01298 0.000001000.00000 96 D22 0.11192 -0.02739 0.000001000.00000 97 D23 -0.04072 0.00021 0.000001000.00000 98 D24 -0.01024 0.00449 0.000001000.00000 99 D25 0.02567 -0.00993 0.000001000.00000 100 D26 -0.09984 -0.01599 0.000001000.00000 101 D27 -0.06937 -0.01171 0.000001000.00000 102 D28 -0.03346 -0.02612 0.000001000.00000 103 D29 0.13941 -0.02060 0.000001000.00000 104 D30 0.01481 -0.02208 0.000001000.00000 105 D31 0.05378 0.07356 0.000001000.00000 106 D32 -0.07083 0.07207 0.000001000.00000 107 D33 0.04941 0.00681 0.000001000.00000 108 D34 -0.07520 0.00532 0.000001000.00000 109 D35 0.04505 -0.00720 0.000001000.00000 110 D36 0.00636 -0.00931 0.000001000.00000 111 D37 -0.03746 0.00321 0.000001000.00000 112 D38 -0.04633 0.01397 0.000001000.00000 113 D39 -0.08502 0.01186 0.000001000.00000 114 D40 -0.12884 0.02438 0.000001000.00000 115 D41 0.11161 0.01091 0.000001000.00000 116 D42 0.07293 0.00881 0.000001000.00000 117 D43 0.02911 0.02133 0.000001000.00000 118 D44 0.03148 -0.02082 0.000001000.00000 119 D45 0.02964 -0.03129 0.000001000.00000 120 D46 -0.00431 -0.00602 0.000001000.00000 121 D47 -0.00615 -0.01649 0.000001000.00000 122 D48 0.03515 -0.09959 0.000001000.00000 123 D49 0.03330 -0.11006 0.000001000.00000 124 D50 -0.01517 -0.00716 0.000001000.00000 125 D51 -0.01580 0.00348 0.000001000.00000 126 D52 -0.02341 0.02036 0.000001000.00000 127 D53 -0.02311 0.06321 0.000001000.00000 128 D54 -0.02375 0.07385 0.000001000.00000 129 D55 -0.03135 0.09073 0.000001000.00000 130 D56 0.01646 -0.03137 0.000001000.00000 131 D57 0.01583 -0.02073 0.000001000.00000 132 D58 0.00822 -0.00385 0.000001000.00000 133 D59 0.00311 0.01064 0.000001000.00000 134 D60 0.00265 -0.00481 0.000001000.00000 135 D61 0.00275 0.01819 0.000001000.00000 136 D62 0.00228 0.00275 0.000001000.00000 137 D63 -0.07881 0.03975 0.000001000.00000 138 D64 0.00518 -0.01247 0.000001000.00000 139 D65 -0.03201 0.08304 0.000001000.00000 140 D66 -0.07632 0.05895 0.000001000.00000 141 D67 0.00767 0.00673 0.000001000.00000 142 D68 -0.02952 0.10224 0.000001000.00000 143 D69 0.06881 -0.04542 0.000001000.00000 144 D70 0.06083 -0.01358 0.000001000.00000 145 D71 0.06111 -0.02658 0.000001000.00000 146 D72 0.02429 -0.08071 0.000001000.00000 147 D73 0.01632 -0.04886 0.000001000.00000 148 D74 0.01659 -0.06187 0.000001000.00000 149 D75 -0.01380 0.01608 0.000001000.00000 150 D76 -0.02178 0.04793 0.000001000.00000 151 D77 -0.02150 0.03492 0.000001000.00000 152 D78 -0.00003 -0.00455 0.000001000.00000 153 D79 0.00082 -0.03256 0.000001000.00000 154 D80 0.01304 -0.02113 0.000001000.00000 155 D81 0.00227 0.02211 0.000001000.00000 156 D82 0.00311 -0.00590 0.000001000.00000 157 D83 0.01533 0.00553 0.000001000.00000 158 D84 -0.00923 0.01445 0.000001000.00000 159 D85 -0.00839 -0.01356 0.000001000.00000 160 D86 0.00383 -0.00213 0.000001000.00000 RFO step: Lambda0=8.096696347D-07 Lambda=-1.20033015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07409294 RMS(Int)= 0.00249731 Iteration 2 RMS(Cart)= 0.00339637 RMS(Int)= 0.00070445 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00070444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 0.00032 0.00000 -0.00227 -0.00204 2.63311 R2 2.63337 0.00016 0.00000 0.00081 0.00114 2.63451 R3 2.01228 0.00001 0.00000 -0.00018 -0.00018 2.01210 R4 2.58878 0.00044 0.00000 0.00617 0.00492 2.59370 R5 2.79838 0.00032 0.00000 0.00092 0.00089 2.79927 R6 4.19152 0.00089 0.00000 0.05110 0.05059 4.24210 R7 2.01296 -0.00004 0.00000 -0.00106 -0.00106 2.01190 R8 2.79594 0.00035 0.00000 0.00760 0.00742 2.80335 R9 4.21864 -0.00008 0.00000 -0.03659 -0.03664 4.18200 R10 2.25252 -0.00023 0.00000 0.00047 0.00047 2.25300 R11 2.25221 -0.00027 0.00000 0.00112 0.00112 2.25333 R12 2.59043 0.00055 0.00000 -0.01084 -0.01040 2.58003 R13 2.03017 -0.00013 0.00000 -0.00085 -0.00085 2.02932 R14 2.86648 0.00147 0.00000 0.00527 0.00545 2.87193 R15 2.63754 -0.00061 0.00000 -0.00396 -0.00325 2.63429 R16 2.02632 -0.00008 0.00000 -0.00008 -0.00008 2.02624 R17 2.58821 0.00152 0.00000 0.01738 0.01764 2.60584 R18 2.02624 0.00002 0.00000 0.00000 0.00000 2.02624 R19 2.02924 0.00004 0.00000 0.00168 0.00168 2.03092 R20 2.86241 0.00189 0.00000 0.01234 0.01231 2.87472 R21 2.04450 -0.00020 0.00000 -0.00059 -0.00059 2.04391 R22 2.05012 0.00013 0.00000 0.00004 0.00004 2.05016 R23 2.95698 -0.00280 0.00000 -0.02894 -0.02872 2.92827 R24 2.04433 -0.00011 0.00000 -0.00074 -0.00074 2.04360 R25 2.05032 0.00003 0.00000 -0.00008 -0.00008 2.05024 A1 1.93285 -0.00003 0.00000 0.00271 0.00270 1.93555 A2 2.21691 -0.00016 0.00000 -0.01284 -0.01268 2.20424 A3 2.10337 0.00004 0.00000 0.00890 0.00906 2.11242 A4 1.54473 0.00022 0.00000 0.01574 0.01655 1.56129 A5 1.88786 -0.00004 0.00000 0.00170 0.00151 1.88937 A6 1.87225 -0.00009 0.00000 0.01345 0.01101 1.88325 A7 1.66689 0.00026 0.00000 -0.02612 -0.02454 1.64235 A8 2.21444 -0.00008 0.00000 -0.00569 -0.00577 2.20867 A9 1.88869 -0.00008 0.00000 -0.00363 -0.00350 1.88519 A10 1.88557 -0.00024 0.00000 -0.01864 -0.02076 1.86481 A11 2.10354 0.00016 0.00000 0.00890 0.00892 2.11246 A12 1.56396 0.00016 0.00000 -0.00670 -0.00591 1.55805 A13 1.63313 0.00010 0.00000 0.03150 0.03235 1.66548 A14 1.85147 0.00007 0.00000 0.00251 0.00177 1.85324 A15 2.13872 -0.00023 0.00000 -0.00085 -0.00065 2.13807 A16 2.29281 0.00016 0.00000 -0.00115 -0.00096 2.29185 A17 1.85187 0.00009 0.00000 -0.00094 -0.00140 1.85047 A18 2.13913 -0.00009 0.00000 -0.00062 -0.00048 2.13865 A19 2.29211 0.00000 0.00000 0.00180 0.00193 2.29404 A20 1.70317 0.00017 0.00000 0.02733 0.02754 1.73071 A21 1.72171 -0.00006 0.00000 -0.01667 -0.01621 1.70550 A22 1.62823 0.00023 0.00000 0.00059 -0.00002 1.62822 A23 2.07798 -0.00022 0.00000 -0.00045 0.00000 2.07799 A24 2.10718 -0.00001 0.00000 -0.00960 -0.01077 2.09642 A25 2.03158 0.00011 0.00000 0.00529 0.00595 2.03753 A26 2.07872 -0.00019 0.00000 -0.01020 -0.01143 2.06729 A27 2.09236 0.00011 0.00000 0.00268 0.00279 2.09515 A28 2.08670 -0.00002 0.00000 -0.00227 -0.00210 2.08460 A29 2.07252 -0.00026 0.00000 0.00010 -0.00158 2.07094 A30 2.08496 0.00002 0.00000 0.00567 0.00567 2.09063 A31 2.09497 0.00039 0.00000 0.00853 0.00851 2.10349 A32 1.71519 -0.00003 0.00000 -0.01603 -0.01624 1.69895 A33 1.71054 -0.00012 0.00000 0.00305 0.00324 1.71378 A34 1.64486 0.00029 0.00000 -0.00210 -0.00220 1.64266 A35 2.08277 -0.00012 0.00000 -0.00696 -0.00661 2.07615 A36 2.08593 -0.00002 0.00000 0.02735 0.02628 2.11221 A37 2.04093 0.00008 0.00000 -0.01405 -0.01336 2.02758 A38 1.92575 0.00043 0.00000 0.01428 0.01548 1.94123 A39 1.86725 0.00033 0.00000 0.01082 0.01123 1.87848 A40 1.96107 0.00028 0.00000 0.00122 -0.00157 1.95950 A41 1.86018 0.00014 0.00000 0.00819 0.00743 1.86760 A42 1.94320 -0.00075 0.00000 -0.01572 -0.01522 1.92799 A43 1.90182 -0.00042 0.00000 -0.01787 -0.01674 1.88509 A44 1.96140 0.00006 0.00000 0.00368 0.00070 1.96211 A45 1.93141 0.00037 0.00000 0.00786 0.00852 1.93993 A46 1.85790 0.00057 0.00000 0.01993 0.02111 1.87900 A47 1.93982 -0.00029 0.00000 -0.01101 -0.01000 1.92982 A48 1.90363 -0.00076 0.00000 -0.01876 -0.01808 1.88555 A49 1.86507 0.00007 0.00000 -0.00117 -0.00195 1.86312 D1 -0.14754 0.00017 0.00000 0.02481 0.02537 -0.12217 D2 3.01258 -0.00023 0.00000 -0.00085 -0.00008 3.01250 D3 0.14131 -0.00003 0.00000 0.00362 0.00308 0.14438 D4 -3.01206 0.00004 0.00000 0.02295 0.02214 -2.98992 D5 -0.00696 -0.00019 0.00000 0.04425 0.04438 0.03742 D6 2.72009 -0.00015 0.00000 0.04547 0.04579 2.76589 D7 -1.81526 -0.00016 0.00000 0.07211 0.07250 -1.74276 D8 -2.73760 0.00020 0.00000 0.04722 0.04694 -2.69066 D9 -0.01055 0.00024 0.00000 0.04844 0.04836 0.03781 D10 1.73728 0.00023 0.00000 0.07508 0.07506 1.81234 D11 1.76549 -0.00004 0.00000 0.07046 0.06950 1.83499 D12 -1.79064 0.00000 0.00000 0.07169 0.07092 -1.71973 D13 -0.04281 0.00000 0.00000 0.09832 0.09762 0.05481 D14 -2.83991 0.00027 0.00000 -0.02446 -0.02450 -2.86440 D15 0.31490 0.00019 0.00000 -0.04613 -0.04591 0.26899 D16 -0.07757 -0.00014 0.00000 -0.03313 -0.03284 -0.11042 D17 3.07724 -0.00022 0.00000 -0.05479 -0.05425 3.02298 D18 1.84606 -0.00015 0.00000 -0.02834 -0.03008 1.81598 D19 -1.28232 -0.00022 0.00000 -0.05001 -0.05149 -1.33380 D20 -3.02149 0.00022 0.00000 -0.09052 -0.09090 -3.11239 D21 -0.90865 0.00002 0.00000 -0.08806 -0.08801 -0.99666 D22 1.13929 0.00017 0.00000 -0.08493 -0.08421 1.05509 D23 1.01879 0.00033 0.00000 -0.08560 -0.08626 0.93254 D24 3.13164 0.00012 0.00000 -0.08314 -0.08337 3.04827 D25 -1.10361 0.00027 0.00000 -0.08002 -0.07957 -1.18317 D26 -0.91811 0.00029 0.00000 -0.08075 -0.08108 -0.99919 D27 1.19473 0.00009 0.00000 -0.07829 -0.07820 1.11654 D28 -3.04051 0.00023 0.00000 -0.07516 -0.07439 -3.11490 D29 0.09482 -0.00026 0.00000 -0.04617 -0.04638 0.04844 D30 -3.06760 0.00018 0.00000 -0.01734 -0.01779 -3.08539 D31 2.85308 -0.00028 0.00000 -0.04888 -0.04897 2.80411 D32 -0.30934 0.00016 0.00000 -0.02005 -0.02038 -0.32972 D33 -1.83046 -0.00003 0.00000 -0.03733 -0.03561 -1.86607 D34 1.29031 0.00042 0.00000 -0.00850 -0.00702 1.28329 D35 -0.94104 -0.00024 0.00000 -0.09745 -0.09697 -1.03801 D36 -3.05912 -0.00008 0.00000 -0.08692 -0.08685 3.13721 D37 1.16492 -0.00020 0.00000 -0.07263 -0.07327 1.09166 D38 3.09119 -0.00016 0.00000 -0.08379 -0.08349 3.00771 D39 0.97311 0.00000 0.00000 -0.07325 -0.07337 0.89974 D40 -1.08603 -0.00012 0.00000 -0.05896 -0.05978 -1.14581 D41 0.98699 -0.00033 0.00000 -0.09316 -0.09308 0.89390 D42 -1.13110 -0.00017 0.00000 -0.08263 -0.08296 -1.21406 D43 3.09295 -0.00029 0.00000 -0.06833 -0.06938 3.02357 D44 -1.14585 0.00044 0.00000 0.06783 0.06827 -1.07758 D45 1.75450 -0.00004 0.00000 0.02183 0.02243 1.77692 D46 -2.96675 0.00047 0.00000 0.07098 0.07060 -2.89616 D47 -0.06640 -0.00001 0.00000 0.02498 0.02475 -0.04165 D48 0.57201 0.00081 0.00000 0.08335 0.08266 0.65467 D49 -2.81082 0.00034 0.00000 0.03736 0.03682 -2.77401 D50 -0.91378 0.00020 0.00000 -0.08345 -0.08364 -0.99741 D51 -2.93065 -0.00037 0.00000 -0.10654 -0.10727 -3.03792 D52 1.26606 -0.00024 0.00000 -0.09228 -0.09300 1.17305 D53 -2.67370 -0.00014 0.00000 -0.11430 -0.11400 -2.78770 D54 1.59262 -0.00072 0.00000 -0.13739 -0.13763 1.45498 D55 -0.49386 -0.00058 0.00000 -0.12313 -0.12337 -0.61723 D56 0.85498 0.00027 0.00000 -0.10110 -0.10102 0.75395 D57 -1.16189 -0.00030 0.00000 -0.12419 -0.12466 -1.28655 D58 3.03481 -0.00017 0.00000 -0.10993 -0.11039 2.92442 D59 0.00641 -0.00081 0.00000 -0.06195 -0.06170 -0.05529 D60 2.88443 -0.00011 0.00000 -0.00061 -0.00044 2.88398 D61 -2.89473 -0.00035 0.00000 -0.01681 -0.01684 -2.91157 D62 -0.01672 0.00035 0.00000 0.04453 0.04442 0.02770 D63 1.11253 0.00093 0.00000 0.07686 0.07644 1.18897 D64 2.92895 0.00073 0.00000 0.06857 0.06854 2.99750 D65 -0.62731 0.00061 0.00000 0.08225 0.08281 -0.54450 D66 -1.76393 0.00028 0.00000 0.01561 0.01517 -1.74876 D67 0.05249 0.00008 0.00000 0.00732 0.00727 0.05976 D68 2.77941 -0.00004 0.00000 0.02100 0.02154 2.80095 D69 -1.14615 -0.00030 0.00000 -0.10523 -0.10484 -1.25099 D70 1.03381 -0.00035 0.00000 -0.11093 -0.11095 0.92286 D71 3.05416 0.00024 0.00000 -0.09712 -0.09661 2.95755 D72 0.63398 -0.00016 0.00000 -0.11981 -0.12016 0.51382 D73 2.81394 -0.00022 0.00000 -0.12551 -0.12627 2.68767 D74 -1.44890 0.00037 0.00000 -0.11170 -0.11192 -1.56083 D75 -2.91257 -0.00033 0.00000 -0.10510 -0.10503 -3.01760 D76 -0.73261 -0.00039 0.00000 -0.11080 -0.11115 -0.84375 D77 1.28774 0.00021 0.00000 -0.09700 -0.09680 1.19094 D78 -0.08430 0.00014 0.00000 0.12944 0.12889 0.04459 D79 -2.25963 -0.00017 0.00000 0.12474 0.12481 -2.13482 D80 1.97168 0.00040 0.00000 0.14426 0.14372 2.11540 D81 2.08591 0.00036 0.00000 0.13716 0.13647 2.22238 D82 -0.08942 0.00004 0.00000 0.13246 0.13239 0.04297 D83 -2.14130 0.00061 0.00000 0.15198 0.15130 -1.99000 D84 -2.15051 -0.00016 0.00000 0.12692 0.12678 -2.02373 D85 1.95734 -0.00047 0.00000 0.12222 0.12271 2.08005 D86 -0.09454 0.00009 0.00000 0.14174 0.14161 0.04708 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.322795 0.001800 NO RMS Displacement 0.074076 0.001200 NO Predicted change in Energy=-9.610542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.911761 -0.006883 -0.510376 2 6 0 -0.284969 0.637331 0.978424 3 1 0 0.114936 1.243792 1.756880 4 6 0 -0.269344 -0.734169 0.927649 5 1 0 0.115132 -1.391783 1.671423 6 6 0 -1.342298 -1.171190 0.001114 7 6 0 -1.398905 1.120366 0.129833 8 8 0 -1.723022 -2.258668 -0.305260 9 8 0 -1.847951 2.212371 -0.036686 10 6 0 1.311573 1.397295 -0.404598 11 6 0 0.945709 0.737381 -1.542439 12 6 0 0.958815 -0.656545 -1.534985 13 6 0 1.402988 -1.307634 -0.403479 14 1 0 1.092581 2.444845 -0.315857 15 1 0 0.413227 1.255267 -2.315715 16 1 0 0.459570 -1.198056 -2.314225 17 1 0 1.290857 -2.374558 -0.339318 18 6 0 2.439487 0.858820 0.459997 19 1 0 2.385588 1.254659 1.465107 20 1 0 3.374830 1.204452 0.032593 21 6 0 2.469332 -0.690199 0.488619 22 1 0 2.386678 -1.053137 1.503964 23 1 0 3.436262 -1.014403 0.118435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.297387 0.000000 3 H 3.288181 1.064760 0.000000 4 C 2.300955 1.372528 2.178904 0.000000 5 H 3.284279 2.181199 2.636960 1.064649 0.000000 6 C 1.393384 2.311672 3.322407 1.483471 2.227711 7 C 1.394123 1.481312 2.225810 2.313378 3.313563 8 O 2.268971 3.478886 4.460688 2.440767 2.835062 9 O 2.270142 2.440106 2.829832 3.479086 4.445364 10 C 3.517497 2.244825 2.475376 2.969397 3.676995 11 C 3.127974 2.807014 3.439788 3.121401 3.943616 12 C 3.116422 3.088419 3.893557 2.752992 3.396090 13 C 3.562434 2.922626 3.582737 2.213020 2.443537 14 H 3.882638 2.615323 2.587384 3.675224 4.429944 15 H 3.202786 3.423547 4.083520 3.865639 4.795102 16 H 3.208734 3.842462 4.759757 3.355034 4.005191 17 H 3.986465 3.645702 4.343880 2.594284 2.528094 18 C 4.541411 2.782172 2.689543 3.177117 3.454764 19 H 4.895020 2.783851 2.289346 3.360499 3.493020 20 H 5.450705 3.822348 3.688037 4.223668 4.477927 21 C 4.545205 3.096517 3.300302 2.773991 2.726445 22 H 4.860945 3.204929 3.240473 2.736481 2.302747 23 H 5.478307 4.161173 4.337644 3.803271 3.685660 6 7 8 9 10 6 C 0.000000 7 C 2.295866 0.000000 8 O 1.192235 3.422313 0.000000 9 O 3.421345 1.192412 4.480840 0.000000 10 C 3.715474 2.776508 4.752336 3.283641 0.000000 11 C 3.355618 2.905235 4.198695 3.499632 1.365293 12 C 2.814174 3.389377 3.357271 4.284099 2.370753 13 C 2.778292 3.745693 3.268952 4.805578 2.706474 14 H 4.370905 2.856639 5.481858 2.962888 1.073868 15 H 3.786457 3.046757 4.577469 3.350066 2.116499 16 H 2.933980 3.847393 3.150324 4.705619 3.332932 17 H 2.915046 4.435022 3.016298 5.566293 3.772476 18 C 4.316643 3.861433 5.256503 4.523374 1.519760 19 H 4.682430 4.015392 5.688438 4.592977 2.160937 20 H 5.281662 4.775466 6.172150 5.319599 2.117865 21 C 3.872665 4.286040 4.546006 5.228747 2.548701 22 H 4.022158 4.576351 4.649325 5.565000 3.286804 23 H 4.782571 5.285472 5.324089 6.193467 3.256403 11 12 13 14 15 11 C 0.000000 12 C 1.394007 0.000000 13 C 2.385041 1.378954 0.000000 14 H 2.107489 3.335084 3.766316 0.000000 15 H 1.072240 2.135938 3.347348 2.424056 0.000000 16 H 2.139603 1.072238 2.133775 4.202964 2.453761 17 H 3.354220 2.119303 1.074717 4.823538 4.225164 18 C 2.501174 2.910098 2.552146 2.220716 3.459404 19 H 3.374338 3.832614 3.320009 2.502048 4.264366 20 H 2.932492 3.428956 3.223181 2.620812 3.779977 21 C 2.912835 2.525424 1.521235 3.517262 3.984557 22 H 3.816139 3.381019 2.161192 4.149978 4.879875 23 H 3.468444 2.999934 2.119572 4.200935 4.496135 16 17 18 19 20 16 H 0.000000 17 H 2.444474 0.000000 18 C 3.980844 3.523208 0.000000 19 H 4.899867 4.198286 1.081591 0.000000 20 H 4.447284 4.158194 1.084897 1.741613 0.000000 21 C 3.486115 2.216156 1.549572 2.177846 2.148858 22 H 4.279405 2.518862 2.179045 2.308124 2.870207 23 H 3.848670 2.581148 2.149230 2.840085 2.221364 21 22 23 21 C 0.000000 22 H 1.081426 0.000000 23 H 1.084941 1.738625 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.012210 0.011037 0.345601 2 6 0 0.334736 0.689314 -1.070028 3 1 0 -0.098254 1.324283 -1.806946 4 6 0 0.352540 -0.682966 -1.089058 5 1 0 -0.034524 -1.311445 -1.856309 6 6 0 1.457848 -1.139636 -0.211315 7 6 0 1.457507 1.156195 -0.224043 8 8 0 1.871377 -2.231478 0.030132 9 8 0 1.884759 2.249140 -0.012441 10 6 0 -1.244802 1.338799 0.386842 11 6 0 -0.835767 0.631464 1.480639 12 6 0 -0.816347 -0.760203 1.402267 13 6 0 -1.272734 -1.364050 0.249621 14 1 0 -1.052687 2.394579 0.346673 15 1 0 -0.296780 1.122598 2.266756 16 1 0 -0.285578 -1.327912 2.140973 17 1 0 -1.137211 -2.423277 0.128425 18 6 0 -2.380634 0.817030 -0.477631 19 1 0 -2.360698 1.264359 -1.462181 20 1 0 -3.313067 1.117438 -0.011448 21 6 0 -2.374824 -0.728829 -0.584673 22 1 0 -2.308600 -1.037850 -1.618889 23 1 0 -3.324514 -1.095084 -0.209116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369972 0.8896775 0.6710067 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 824.0428548146 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.015244 0.000841 -0.003260 Ang= -1.79 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) = -605.609267525 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 8 0.001133318 -0.000752708 -0.001717233 2 6 -0.000615055 -0.000573507 -0.000233730 3 1 -0.001405518 0.000808720 0.000114486 4 6 0.002346175 0.003674003 -0.003549069 5 1 -0.000026269 -0.001111879 -0.000369378 6 6 -0.003265539 -0.000835876 0.003349483 7 6 0.000659397 0.000586244 0.002579845 8 8 0.001141957 0.001132306 -0.000258054 9 8 0.001307436 -0.001023871 -0.001028845 10 6 0.003681025 0.006207998 0.007261997 11 6 -0.009050174 -0.003602192 -0.001339338 12 6 0.011761853 -0.003549464 0.002721656 13 6 -0.004245669 -0.000885975 -0.003074004 14 1 0.001564682 0.000624384 -0.000411741 15 1 -0.000252879 0.000003885 -0.000063177 16 1 0.000118887 -0.000703646 0.001036859 17 1 -0.000591610 0.000447622 -0.000289325 18 6 -0.000706875 0.002090165 0.000414110 19 1 -0.000511091 0.001796133 -0.000891195 20 1 -0.001443547 0.002699411 -0.000645374 21 6 0.000423373 -0.002530684 -0.002264236 22 1 -0.000922235 -0.002187554 -0.000653641 23 1 -0.001101642 -0.002313516 -0.000690095 ------------------------------------------------------------------- Cartesian Forces: Max 0.011761853 RMS 0.002731958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007598480 RMS 0.001352031 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 14 15 16 20 21 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 --- -0.07708 0.00022 0.00557 0.00922 0.01307 Eigenvalues --- 0.01597 0.01895 0.01982 0.02161 0.02503 Eigenvalues --- 0.02897 0.03240 0.03445 0.03975 0.04323 Eigenvalues --- 0.04828 0.05079 0.05105 0.05767 0.06289 Eigenvalues --- 0.07087 0.07245 0.07423 0.07944 0.08238 Eigenvalues --- 0.08723 0.09320 0.09908 0.10569 0.10886 Eigenvalues --- 0.11113 0.12631 0.13105 0.14443 0.15390 Eigenvalues --- 0.15756 0.20004 0.20499 0.22955 0.24985 Eigenvalues --- 0.25809 0.27064 0.28233 0.29427 0.30307 Eigenvalues --- 0.35501 0.35518 0.35780 0.35791 0.35802 Eigenvalues --- 0.35815 0.35964 0.36022 0.36202 0.37062 Eigenvalues --- 0.37112 0.38707 0.43044 0.43908 0.58096 Eigenvalues --- 0.65733 1.10359 1.149641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.64966 0.56614 -0.17335 0.12418 -0.11499 D8 D48 R12 D68 R17 1 -0.11226 -0.11218 -0.10658 0.10452 -0.10166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07805 0.03053 0.00006 -0.07708 2 R2 0.07650 0.03666 0.00011 0.00022 3 R3 0.00112 -0.00435 -0.00023 0.00557 4 R4 -0.00355 -0.17335 -0.00066 0.00922 5 R5 -0.00183 -0.00571 0.00042 0.01307 6 R6 -0.49330 0.64966 0.00017 0.01597 7 R7 0.00112 -0.00318 0.00042 0.01895 8 R8 -0.00045 -0.00408 0.00107 0.01982 9 R9 -0.42652 0.56614 0.00020 0.02161 10 R10 -0.00019 0.00767 -0.00049 0.02503 11 R11 -0.00020 0.00802 0.00402 0.02897 12 R12 0.00599 -0.10658 0.00129 0.03240 13 R13 0.00039 -0.00191 -0.00032 0.03445 14 R14 0.00115 -0.00299 -0.00234 0.03975 15 R15 -0.10429 0.12418 -0.00058 0.04323 16 R16 -0.00008 0.00288 0.00166 0.04828 17 R17 0.00816 -0.10166 -0.00137 0.05079 18 R18 -0.00008 0.00189 0.00187 0.05105 19 R19 0.00033 -0.00291 0.00069 0.05767 20 R20 0.00870 -0.00307 -0.00219 0.06289 21 R21 0.00016 0.00003 0.00066 0.07087 22 R22 -0.00022 0.00078 0.00015 0.07245 23 R23 -0.10034 0.02359 0.00045 0.07423 24 R24 0.00017 -0.00032 -0.00013 0.07944 25 R25 -0.00022 0.00099 0.00045 0.08238 26 A1 0.04913 -0.03643 0.00412 0.08723 27 A2 0.06936 0.00412 0.00038 0.09320 28 A3 -0.15060 0.00574 0.00013 0.09908 29 A4 0.02538 -0.04365 -0.00314 0.10569 30 A5 0.03790 0.03268 -0.00290 0.10886 31 A6 0.00917 -0.01235 -0.00158 0.11113 32 A7 0.04810 -0.04616 -0.00083 0.12631 33 A8 0.07641 -0.00109 0.00007 0.13105 34 A9 0.03915 0.03419 -0.00068 0.14443 35 A10 0.06745 -0.01412 -0.00038 0.15390 36 A11 -0.15972 0.00570 -0.00107 0.15756 37 A12 -0.01005 -0.04198 0.00637 0.20004 38 A13 0.03102 -0.03674 0.00286 0.20499 39 A14 -0.08098 -0.01230 -0.00080 0.22955 40 A15 0.07058 0.01965 -0.00025 0.24985 41 A16 0.01125 -0.00729 0.00137 0.25809 42 A17 -0.08202 -0.01101 -0.00188 0.27064 43 A18 0.07108 0.01481 -0.00737 0.28233 44 A19 0.01181 -0.00380 -0.00127 0.29427 45 A20 0.00985 -0.04293 -0.00339 0.30307 46 A21 0.01890 0.00240 0.00019 0.35501 47 A22 0.00729 -0.04657 0.00059 0.35518 48 A23 0.02094 0.01326 0.00019 0.35780 49 A24 -0.06729 0.02636 0.00077 0.35791 50 A25 0.03180 -0.00479 -0.00001 0.35802 51 A26 0.02591 0.01513 0.00020 0.35815 52 A27 -0.00514 0.00230 -0.00102 0.35964 53 A28 -0.02078 -0.01742 -0.00033 0.36022 54 A29 0.02900 0.01255 0.00155 0.36202 55 A30 -0.02215 -0.02035 -0.00019 0.37062 56 A31 -0.00735 0.00157 -0.00047 0.37112 57 A32 -0.01745 -0.01227 -0.00393 0.38707 58 A33 0.07333 -0.03701 0.00419 0.43044 59 A34 -0.01520 -0.03625 0.00678 0.43908 60 A35 0.02571 0.01421 0.00108 0.58096 61 A36 -0.07630 0.01681 0.00103 0.65733 62 A37 0.03502 0.00187 -0.00005 1.10359 63 A38 -0.00092 0.00671 -0.00187 1.14964 64 A39 0.00061 -0.01921 0.000001000.00000 65 A40 0.01943 0.01377 0.000001000.00000 66 A41 0.00003 -0.00711 0.000001000.00000 67 A42 -0.01634 0.01212 0.000001000.00000 68 A43 -0.00331 -0.00881 0.000001000.00000 69 A44 0.02727 0.01047 0.000001000.00000 70 A45 -0.00356 0.00294 0.000001000.00000 71 A46 -0.00148 -0.01203 0.000001000.00000 72 A47 -0.01881 0.01522 0.000001000.00000 73 A48 -0.00571 -0.01122 0.000001000.00000 74 A49 0.00141 -0.00770 0.000001000.00000 75 D1 -0.24359 0.04235 0.000001000.00000 76 D2 -0.12944 0.04992 0.000001000.00000 77 D3 0.24048 -0.05025 0.000001000.00000 78 D4 0.13027 -0.05090 0.000001000.00000 79 D5 0.00329 -0.00171 0.000001000.00000 80 D6 -0.15048 0.09995 0.000001000.00000 81 D7 -0.07448 0.06622 0.000001000.00000 82 D8 0.15208 -0.11226 0.000001000.00000 83 D9 -0.00169 -0.01059 0.000001000.00000 84 D10 0.07431 -0.04433 0.000001000.00000 85 D11 0.07959 -0.06829 0.000001000.00000 86 D12 -0.07418 0.03338 0.000001000.00000 87 D13 0.00182 -0.00036 0.000001000.00000 88 D14 -0.05768 -0.06908 0.000001000.00000 89 D15 0.06654 -0.06824 0.000001000.00000 90 D16 -0.13832 0.03359 0.000001000.00000 91 D17 -0.01410 0.03443 0.000001000.00000 92 D18 -0.10275 0.00939 0.000001000.00000 93 D19 0.02147 0.01023 0.000001000.00000 94 D20 0.05200 -0.01553 0.000001000.00000 95 D21 0.08153 -0.01202 0.000001000.00000 96 D22 0.11780 -0.02508 0.000001000.00000 97 D23 -0.03527 0.00066 0.000001000.00000 98 D24 -0.00575 0.00416 0.000001000.00000 99 D25 0.03053 -0.00890 0.000001000.00000 100 D26 -0.09554 -0.01465 0.000001000.00000 101 D27 -0.06601 -0.01114 0.000001000.00000 102 D28 -0.02974 -0.02421 0.000001000.00000 103 D29 0.14524 -0.01546 0.000001000.00000 104 D30 0.01680 -0.02410 0.000001000.00000 105 D31 0.06477 0.07705 0.000001000.00000 106 D32 -0.06367 0.06841 0.000001000.00000 107 D33 0.05254 0.00622 0.000001000.00000 108 D34 -0.07590 -0.00243 0.000001000.00000 109 D35 0.04967 -0.00631 0.000001000.00000 110 D36 0.00998 -0.00933 0.000001000.00000 111 D37 -0.03416 0.00170 0.000001000.00000 112 D38 -0.04314 0.01375 0.000001000.00000 113 D39 -0.08284 0.01073 0.000001000.00000 114 D40 -0.12698 0.02176 0.000001000.00000 115 D41 0.11716 0.01391 0.000001000.00000 116 D42 0.07746 0.01089 0.000001000.00000 117 D43 0.03333 0.02192 0.000001000.00000 118 D44 0.03035 -0.03745 0.000001000.00000 119 D45 0.02696 -0.04027 0.000001000.00000 120 D46 -0.00452 -0.01801 0.000001000.00000 121 D47 -0.00790 -0.02082 0.000001000.00000 122 D48 0.02768 -0.11218 0.000001000.00000 123 D49 0.02429 -0.11499 0.000001000.00000 124 D50 -0.01096 -0.01644 0.000001000.00000 125 D51 -0.01086 -0.00012 0.000001000.00000 126 D52 -0.01858 0.01495 0.000001000.00000 127 D53 -0.01426 0.05715 0.000001000.00000 128 D54 -0.01416 0.07348 0.000001000.00000 129 D55 -0.02188 0.08855 0.000001000.00000 130 D56 0.01899 -0.03880 0.000001000.00000 131 D57 0.01909 -0.02247 0.000001000.00000 132 D58 0.01137 -0.00740 0.000001000.00000 133 D59 0.00259 0.03029 0.000001000.00000 134 D60 -0.00097 -0.00386 0.000001000.00000 135 D61 0.00339 0.02981 0.000001000.00000 136 D62 -0.00017 -0.00434 0.000001000.00000 137 D63 -0.07979 0.02050 0.000001000.00000 138 D64 0.00264 -0.02651 0.000001000.00000 139 D65 -0.03323 0.06750 0.000001000.00000 140 D66 -0.07448 0.05752 0.000001000.00000 141 D67 0.00795 0.01051 0.000001000.00000 142 D68 -0.02791 0.10452 0.000001000.00000 143 D69 0.07259 -0.04704 0.000001000.00000 144 D70 0.06561 -0.01684 0.000001000.00000 145 D71 0.06447 -0.03162 0.000001000.00000 146 D72 0.02782 -0.08106 0.000001000.00000 147 D73 0.02084 -0.05086 0.000001000.00000 148 D74 0.01970 -0.06564 0.000001000.00000 149 D75 -0.00822 0.01303 0.000001000.00000 150 D76 -0.01520 0.04324 0.000001000.00000 151 D77 -0.01634 0.02846 0.000001000.00000 152 D78 -0.00168 0.00271 0.000001000.00000 153 D79 -0.00293 -0.02057 0.000001000.00000 154 D80 0.00906 -0.01318 0.000001000.00000 155 D81 -0.00091 0.03086 0.000001000.00000 156 D82 -0.00216 0.00757 0.000001000.00000 157 D83 0.00983 0.01497 0.000001000.00000 158 D84 -0.01181 0.02388 0.000001000.00000 159 D85 -0.01306 0.00060 0.000001000.00000 160 D86 -0.00107 0.00800 0.000001000.00000 RFO step: Lambda0=4.619080583D-08 Lambda=-2.18920216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01768495 RMS(Int)= 0.00027471 Iteration 2 RMS(Cart)= 0.00026949 RMS(Int)= 0.00013204 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00073 0.00000 -0.00033 -0.00041 2.63271 R2 2.63451 0.00050 0.00000 0.00290 0.00286 2.63737 R3 2.01210 0.00002 0.00000 -0.00033 -0.00033 2.01177 R4 2.59370 0.00001 0.00000 -0.00553 -0.00553 2.58818 R5 2.79927 -0.00197 0.00000 -0.00722 -0.00715 2.79212 R6 4.24210 -0.00136 0.00000 -0.01780 -0.01783 4.22428 R7 2.01190 0.00042 0.00000 0.00133 0.00133 2.01322 R8 2.80335 -0.00065 0.00000 -0.00379 -0.00381 2.79955 R9 4.18200 0.00035 0.00000 0.00256 0.00256 4.18456 R10 2.25300 -0.00133 0.00000 -0.00116 -0.00116 2.25184 R11 2.25333 -0.00129 0.00000 -0.00110 -0.00110 2.25223 R12 2.58003 0.00576 0.00000 0.01187 0.01198 2.59201 R13 2.02932 0.00026 0.00000 0.00030 0.00030 2.02961 R14 2.87193 -0.00287 0.00000 -0.00873 -0.00871 2.86322 R15 2.63429 0.00202 0.00000 0.00210 0.00221 2.63650 R16 2.02624 0.00017 0.00000 -0.00012 -0.00012 2.02612 R17 2.60584 -0.00706 0.00000 -0.01949 -0.01948 2.58636 R18 2.02624 -0.00045 0.00000 -0.00056 -0.00056 2.02568 R19 2.03092 -0.00040 0.00000 -0.00131 -0.00131 2.02962 R20 2.87472 -0.00233 0.00000 -0.00874 -0.00880 2.86592 R21 2.04391 -0.00015 0.00000 -0.00044 -0.00044 2.04347 R22 2.05016 -0.00013 0.00000 0.00018 0.00018 2.05034 R23 2.92827 0.00760 0.00000 0.02894 0.02888 2.95715 R24 2.04360 0.00019 0.00000 0.00084 0.00084 2.04444 R25 2.05024 -0.00006 0.00000 -0.00027 -0.00027 2.04998 A1 1.93555 -0.00047 0.00000 -0.00537 -0.00566 1.92989 A2 2.20424 0.00083 0.00000 0.01111 0.01118 2.21541 A3 2.11242 -0.00045 0.00000 -0.00512 -0.00521 2.10722 A4 1.56129 -0.00005 0.00000 0.00293 0.00297 1.56425 A5 1.88937 -0.00015 0.00000 0.00108 0.00092 1.89028 A6 1.88325 -0.00002 0.00000 -0.00439 -0.00450 1.87876 A7 1.64235 -0.00064 0.00000 -0.01849 -0.01848 1.62387 A8 2.20867 0.00014 0.00000 0.00748 0.00754 2.21621 A9 1.88519 0.00015 0.00000 0.00056 0.00037 1.88556 A10 1.86481 0.00143 0.00000 0.01354 0.01347 1.87827 A11 2.11246 -0.00055 0.00000 -0.01339 -0.01335 2.09911 A12 1.55805 -0.00031 0.00000 -0.00530 -0.00536 1.55269 A13 1.66548 -0.00058 0.00000 0.00368 0.00373 1.66921 A14 1.85324 -0.00005 0.00000 -0.00104 -0.00136 1.85188 A15 2.13807 0.00021 0.00000 0.00236 0.00235 2.14042 A16 2.29185 -0.00015 0.00000 -0.00113 -0.00113 2.29071 A17 1.85047 0.00043 0.00000 -0.00023 -0.00034 1.85013 A18 2.13865 -0.00040 0.00000 0.00020 0.00022 2.13887 A19 2.29404 -0.00003 0.00000 0.00012 0.00014 2.29418 A20 1.73071 -0.00175 0.00000 -0.01498 -0.01503 1.71569 A21 1.70550 0.00042 0.00000 0.00973 0.00971 1.71521 A22 1.62822 0.00120 0.00000 0.00592 0.00600 1.63422 A23 2.07799 0.00141 0.00000 0.00350 0.00368 2.08167 A24 2.09642 -0.00157 0.00000 -0.00588 -0.00605 2.09036 A25 2.03753 0.00022 0.00000 0.00228 0.00224 2.03977 A26 2.06729 -0.00018 0.00000 0.00909 0.00846 2.07575 A27 2.09515 0.00028 0.00000 0.00120 0.00111 2.09626 A28 2.08460 0.00020 0.00000 0.00106 0.00087 2.08547 A29 2.07094 0.00197 0.00000 0.00572 0.00492 2.07586 A30 2.09063 -0.00010 0.00000 -0.00295 -0.00310 2.08753 A31 2.10349 -0.00221 0.00000 -0.01187 -0.01207 2.09141 A32 1.69895 0.00008 0.00000 0.00604 0.00590 1.70484 A33 1.71378 0.00084 0.00000 0.00689 0.00685 1.72063 A34 1.64266 -0.00042 0.00000 -0.00219 -0.00209 1.64056 A35 2.07615 -0.00026 0.00000 0.00400 0.00408 2.08023 A36 2.11221 -0.00035 0.00000 -0.01128 -0.01139 2.10082 A37 2.02758 0.00041 0.00000 0.00301 0.00299 2.03057 A38 1.94123 -0.00117 0.00000 -0.01113 -0.01112 1.93011 A39 1.87848 -0.00108 0.00000 -0.01658 -0.01661 1.86187 A40 1.95950 -0.00105 0.00000 0.00007 0.00002 1.95952 A41 1.86760 -0.00040 0.00000 -0.00386 -0.00421 1.86339 A42 1.92799 0.00187 0.00000 0.01262 0.01266 1.94065 A43 1.88509 0.00187 0.00000 0.01881 0.01877 1.90385 A44 1.96211 0.00091 0.00000 0.00186 0.00171 1.96381 A45 1.93993 -0.00122 0.00000 -0.01359 -0.01360 1.92633 A46 1.87900 -0.00228 0.00000 -0.01552 -0.01549 1.86351 A47 1.92982 0.00053 0.00000 0.01155 0.01163 1.94145 A48 1.88555 0.00198 0.00000 0.01734 0.01735 1.90289 A49 1.86312 0.00006 0.00000 -0.00165 -0.00200 1.86112 D1 -0.12217 -0.00119 0.00000 -0.04424 -0.04415 -0.16632 D2 3.01250 0.00007 0.00000 -0.01959 -0.01940 2.99310 D3 0.14438 0.00052 0.00000 0.03190 0.03186 0.17625 D4 -2.98992 -0.00007 0.00000 0.02111 0.02107 -2.96886 D5 0.03742 0.00002 0.00000 0.01261 0.01272 0.05014 D6 2.76589 -0.00078 0.00000 -0.00464 -0.00461 2.76128 D7 -1.74276 -0.00081 0.00000 0.00503 0.00507 -1.73769 D8 -2.69066 -0.00042 0.00000 -0.00364 -0.00356 -2.69422 D9 0.03781 -0.00123 0.00000 -0.02089 -0.02089 0.01692 D10 1.81234 -0.00125 0.00000 -0.01122 -0.01121 1.80113 D11 1.83499 0.00036 0.00000 0.01845 0.01857 1.85356 D12 -1.71973 -0.00045 0.00000 0.00120 0.00124 -1.71849 D13 0.05481 -0.00047 0.00000 0.01087 0.01092 0.06573 D14 -2.86440 -0.00028 0.00000 -0.02538 -0.02530 -2.88970 D15 0.26899 0.00039 0.00000 -0.01324 -0.01315 0.25584 D16 -0.11042 0.00049 0.00000 -0.00568 -0.00571 -0.11612 D17 3.02298 0.00116 0.00000 0.00646 0.00644 3.02942 D18 1.81598 0.00020 0.00000 -0.01717 -0.01726 1.79872 D19 -1.33380 0.00086 0.00000 -0.00503 -0.00512 -1.33892 D20 -3.11239 -0.00062 0.00000 -0.00134 -0.00144 -3.11383 D21 -0.99666 0.00052 0.00000 0.00112 0.00110 -0.99556 D22 1.05509 0.00101 0.00000 0.00584 0.00591 1.06100 D23 0.93254 -0.00149 0.00000 -0.01344 -0.01359 0.91894 D24 3.04827 -0.00036 0.00000 -0.01098 -0.01105 3.03722 D25 -1.18317 0.00014 0.00000 -0.00626 -0.00624 -1.18941 D26 -0.99919 -0.00109 0.00000 -0.00684 -0.00698 -1.00617 D27 1.11654 0.00004 0.00000 -0.00438 -0.00443 1.11211 D28 -3.11490 0.00054 0.00000 0.00035 0.00038 -3.11452 D29 0.04844 0.00155 0.00000 0.04012 0.04015 0.08859 D30 -3.08539 0.00014 0.00000 0.01243 0.01242 -3.07297 D31 2.80411 0.00098 0.00000 0.02967 0.02981 2.83392 D32 -0.32972 -0.00043 0.00000 0.00197 0.00208 -0.32764 D33 -1.86607 0.00020 0.00000 0.02406 0.02417 -1.84190 D34 1.28329 -0.00121 0.00000 -0.00363 -0.00356 1.27973 D35 -1.03801 0.00006 0.00000 -0.00168 -0.00146 -1.03947 D36 3.13721 0.00011 0.00000 -0.00894 -0.00885 3.12837 D37 1.09166 -0.00036 0.00000 -0.01264 -0.01255 1.07910 D38 3.00771 -0.00029 0.00000 -0.01069 -0.01054 2.99717 D39 0.89974 -0.00024 0.00000 -0.01794 -0.01792 0.88182 D40 -1.14581 -0.00071 0.00000 -0.02165 -0.02163 -1.16744 D41 0.89390 0.00033 0.00000 0.00316 0.00329 0.89719 D42 -1.21406 0.00037 0.00000 -0.00409 -0.00409 -1.21815 D43 3.02357 -0.00010 0.00000 -0.00780 -0.00780 3.01577 D44 -1.07758 -0.00136 0.00000 -0.04484 -0.04484 -1.12242 D45 1.77692 -0.00015 0.00000 -0.00064 -0.00058 1.77635 D46 -2.89616 -0.00120 0.00000 -0.04825 -0.04820 -2.94436 D47 -0.04165 0.00000 0.00000 -0.00405 -0.00394 -0.04559 D48 0.65467 -0.00142 0.00000 -0.04854 -0.04839 0.60628 D49 -2.77401 -0.00021 0.00000 -0.00433 -0.00414 -2.77814 D50 -0.99741 -0.00143 0.00000 -0.01281 -0.01276 -1.01018 D51 -3.03792 0.00034 0.00000 0.00790 0.00782 -3.03010 D52 1.17305 -0.00066 0.00000 -0.00464 -0.00458 1.16848 D53 -2.78770 0.00018 0.00000 0.00224 0.00231 -2.78539 D54 1.45498 0.00196 0.00000 0.02296 0.02290 1.47788 D55 -0.61723 0.00096 0.00000 0.01041 0.01050 -0.60673 D56 0.75395 -0.00031 0.00000 0.00162 0.00174 0.75569 D57 -1.28655 0.00147 0.00000 0.02234 0.02232 -1.26423 D58 2.92442 0.00047 0.00000 0.00980 0.00992 2.93434 D59 -0.05529 0.00231 0.00000 0.07021 0.07054 0.01525 D60 2.88398 0.00015 0.00000 0.01869 0.01883 2.90281 D61 -2.91157 0.00110 0.00000 0.02626 0.02653 -2.88504 D62 0.02770 -0.00106 0.00000 -0.02525 -0.02518 0.00252 D63 1.18897 -0.00257 0.00000 -0.05570 -0.05557 1.13340 D64 2.99750 -0.00161 0.00000 -0.04291 -0.04283 2.95467 D65 -0.54450 -0.00205 0.00000 -0.05431 -0.05414 -0.59864 D66 -1.74876 -0.00066 0.00000 -0.00487 -0.00482 -1.75359 D67 0.05976 0.00031 0.00000 0.00791 0.00792 0.06769 D68 2.80095 -0.00013 0.00000 -0.00349 -0.00339 2.79756 D69 -1.25099 0.00117 0.00000 0.00844 0.00844 -1.24255 D70 0.92286 0.00162 0.00000 0.01464 0.01459 0.93745 D71 2.95755 -0.00033 0.00000 -0.00400 -0.00389 2.95366 D72 0.51382 0.00094 0.00000 0.01205 0.01192 0.52574 D73 2.68767 0.00139 0.00000 0.01826 0.01808 2.70575 D74 -1.56083 -0.00056 0.00000 -0.00039 -0.00040 -1.56123 D75 -3.01760 0.00037 0.00000 0.00129 0.00128 -3.01632 D76 -0.84375 0.00082 0.00000 0.00749 0.00743 -0.83632 D77 1.19094 -0.00113 0.00000 -0.01115 -0.01105 1.17989 D78 0.04459 0.00061 0.00000 0.01050 0.01043 0.05502 D79 -2.13482 0.00112 0.00000 0.01814 0.01813 -2.11668 D80 2.11540 -0.00039 0.00000 0.00368 0.00356 2.11896 D81 2.22238 -0.00028 0.00000 0.00554 0.00548 2.22785 D82 0.04297 0.00023 0.00000 0.01318 0.01318 0.05615 D83 -1.99000 -0.00128 0.00000 -0.00128 -0.00139 -1.99139 D84 -2.02373 0.00135 0.00000 0.01880 0.01884 -2.00489 D85 2.08005 0.00187 0.00000 0.02643 0.02655 2.10660 D86 0.04708 0.00036 0.00000 0.01197 0.01198 0.05906 Item Value Threshold Converged? Maximum Force 0.007598 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.073852 0.001800 NO RMS Displacement 0.017726 0.001200 NO Predicted change in Energy=-1.141026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.878822 0.009093 -0.537450 2 6 0 -0.283824 0.637034 0.988864 3 1 0 0.111790 1.245089 1.768027 4 6 0 -0.266339 -0.730875 0.923039 5 1 0 0.107620 -1.403191 1.660007 6 6 0 -1.341393 -1.159328 -0.001838 7 6 0 -1.381179 1.128953 0.130429 8 8 0 -1.727730 -2.243997 -0.308760 9 8 0 -1.823719 2.223190 -0.034663 10 6 0 1.298945 1.402134 -0.391873 11 6 0 0.918532 0.726184 -1.523134 12 6 0 0.983552 -0.667456 -1.530625 13 6 0 1.407647 -1.316693 -0.402875 14 1 0 1.082559 2.450869 -0.309031 15 1 0 0.374146 1.233294 -2.295174 16 1 0 0.491112 -1.216420 -2.308572 17 1 0 1.296784 -2.383097 -0.339436 18 6 0 2.434009 0.867899 0.457775 19 1 0 2.384806 1.275785 1.458047 20 1 0 3.353947 1.235107 0.014963 21 6 0 2.468496 -0.696326 0.485809 22 1 0 2.380064 -1.072199 1.496426 23 1 0 3.428312 -1.035694 0.111145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.295204 0.000000 3 H 3.287164 1.064583 0.000000 4 C 2.297974 1.369603 2.182068 0.000000 5 H 3.281664 2.183157 2.650485 1.065352 0.000000 6 C 1.393168 2.307999 3.320450 1.481456 2.218296 7 C 1.395634 1.477526 2.219048 2.308692 3.311779 8 O 2.269701 3.474050 4.457645 2.437730 2.819842 9 O 2.271135 2.436140 2.820030 3.474065 4.444391 10 C 3.472745 2.235390 2.469649 2.954461 3.674141 11 C 3.051390 2.786349 3.428095 3.083943 3.914614 12 C 3.104400 3.107371 3.911381 2.754399 3.389498 13 C 3.546365 2.935142 3.599276 2.214376 2.439884 14 H 3.845025 2.615632 2.590456 3.668926 4.436371 15 H 3.108718 3.401964 4.071679 3.824275 4.760835 16 H 3.202396 3.861204 4.777192 3.354518 3.991436 17 H 3.980735 3.658400 4.359971 2.601352 2.524302 18 C 4.508718 2.778844 2.692904 3.172449 3.466308 19 H 4.874940 2.783832 2.294260 3.367713 3.521828 20 H 5.402790 3.813076 3.685771 4.218549 4.495044 21 C 4.521488 3.099383 3.311682 2.769781 2.729859 22 H 4.841896 3.205525 3.254021 2.729235 2.302241 23 H 5.447746 4.165137 4.352763 3.795067 3.682530 6 7 8 9 10 6 C 0.000000 7 C 2.292445 0.000000 8 O 1.191622 3.419031 0.000000 9 O 3.416891 1.191827 4.476617 0.000000 10 C 3.699270 2.744174 4.739403 3.248502 0.000000 11 C 3.313119 2.860972 4.159252 3.460710 1.371632 12 C 2.825685 3.402666 3.365930 4.298198 2.383156 13 C 2.782592 3.747419 3.270985 4.807087 2.721022 14 H 4.359292 2.830299 5.471699 2.928065 1.074025 15 H 3.731904 2.995931 4.522751 3.304605 2.122809 16 H 2.946584 3.867166 3.158864 4.728638 3.344122 17 H 2.927723 4.441481 3.027866 5.572101 3.785595 18 C 4.309821 3.838094 5.252765 4.495282 1.515151 19 H 4.684613 3.995845 5.694157 4.564805 2.148782 20 H 5.270656 4.737723 6.167041 5.271337 2.101534 21 C 3.868776 4.275270 4.542570 5.217047 2.557677 22 H 4.012684 4.567052 4.637432 5.556583 3.294968 23 H 4.772645 5.274209 5.312352 6.182671 3.275705 11 12 13 14 15 11 C 0.000000 12 C 1.395176 0.000000 13 C 2.380664 1.368644 0.000000 14 H 2.115535 3.350529 3.782726 0.000000 15 H 1.072177 2.137466 3.339365 2.434975 0.000000 16 H 2.138530 1.071942 2.117020 4.218647 2.452542 17 H 3.348409 2.111983 1.074026 4.838806 4.213604 18 C 2.498151 2.900840 2.562534 2.218154 3.457641 19 H 3.367412 3.830387 3.337486 2.489826 4.258079 20 H 2.925063 3.409892 3.236411 2.596585 3.770405 21 C 2.908914 2.504376 1.516580 3.529508 3.980403 22 H 3.806311 3.358140 2.147723 4.165957 4.869830 23 H 3.474778 2.967804 2.103869 4.223178 4.501846 16 17 18 19 20 16 H 0.000000 17 H 2.426466 0.000000 18 C 3.971386 3.535223 0.000000 19 H 4.897406 4.219261 1.081359 0.000000 20 H 4.427711 4.177191 1.084993 1.738787 0.000000 21 C 3.462530 2.213400 1.564856 2.200335 2.176270 22 H 4.250523 2.502467 2.201292 2.348303 2.909784 23 H 3.809834 2.561627 2.175421 2.871583 2.274054 21 22 23 21 C 0.000000 22 H 1.081872 0.000000 23 H 1.084800 1.737574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.985162 0.002799 0.367452 2 6 0 0.339950 0.690756 -1.077525 3 1 0 -0.085791 1.335833 -1.809617 4 6 0 0.344686 -0.678779 -1.090277 5 1 0 -0.039149 -1.313858 -1.854686 6 6 0 1.450831 -1.141726 -0.220315 7 6 0 1.452836 1.150718 -0.221368 8 8 0 1.861538 -2.235681 0.013238 9 8 0 1.883330 2.240845 -0.005155 10 6 0 -1.215831 1.349368 0.386287 11 6 0 -0.794672 0.616105 1.466252 12 6 0 -0.838654 -0.776559 1.395052 13 6 0 -1.283600 -1.367050 0.243300 14 1 0 -1.017462 2.404546 0.358402 15 1 0 -0.237070 1.087071 2.251640 16 1 0 -0.317050 -1.360984 2.126786 17 1 0 -1.158602 -2.426100 0.115553 18 6 0 -2.365537 0.846041 -0.462548 19 1 0 -2.349716 1.311291 -1.438575 20 1 0 -3.278439 1.172090 0.024803 21 6 0 -2.377424 -0.714367 -0.579847 22 1 0 -2.310976 -1.030246 -1.612442 23 1 0 -3.321496 -1.090394 -0.200212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370336 0.8983691 0.6746026 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 825.4902682239 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003005 -0.000640 0.002971 Ang= -0.49 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) = -605.610122971 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 8 -0.001282423 -0.000153080 0.000814772 2 6 0.000903746 0.001478123 -0.000567150 3 1 -0.000930090 0.000027283 0.000652741 4 6 0.000089791 -0.001701491 0.000788670 5 1 0.000327863 0.000206833 0.000013110 6 6 0.000744988 -0.000308696 -0.000926610 7 6 -0.000624173 0.000150664 -0.000010536 8 8 -0.000455147 -0.000026684 0.000122275 9 8 0.000413367 0.000127142 -0.000780709 10 6 -0.001252824 -0.001002053 -0.000981940 11 6 0.000272005 0.001392152 -0.000275720 12 6 -0.000678138 0.001394709 -0.002632899 13 6 0.000021812 -0.000988942 0.002470844 14 1 0.000341562 -0.000003152 -0.000173749 15 1 -0.000331580 -0.000124683 0.000208941 16 1 -0.000117744 0.000206871 -0.000364894 17 1 -0.000130573 -0.000085861 -0.000119613 18 6 0.000465352 -0.002073325 0.000422392 19 1 0.000296931 -0.000576444 0.000379964 20 1 0.000415829 -0.000821308 0.000070254 21 6 0.000766858 0.001422436 0.000659986 22 1 0.000290939 0.000592032 0.000257869 23 1 0.000451647 0.000867474 -0.000027998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632899 RMS 0.000823314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003251326 RMS 0.000491828 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 14 15 16 20 21 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 --- -0.07670 -0.00052 0.00750 0.00850 0.01288 Eigenvalues --- 0.01621 0.01874 0.01973 0.02166 0.02491 Eigenvalues --- 0.02601 0.03217 0.03441 0.03895 0.04321 Eigenvalues --- 0.04836 0.05060 0.05123 0.05776 0.06385 Eigenvalues --- 0.07050 0.07200 0.07467 0.07965 0.08258 Eigenvalues --- 0.08953 0.09348 0.09846 0.10681 0.10944 Eigenvalues --- 0.11221 0.12579 0.13023 0.14437 0.15459 Eigenvalues --- 0.15692 0.20211 0.20824 0.22933 0.24982 Eigenvalues --- 0.25821 0.27079 0.29130 0.29425 0.30502 Eigenvalues --- 0.35500 0.35520 0.35779 0.35794 0.35803 Eigenvalues --- 0.35815 0.35965 0.36021 0.36173 0.37062 Eigenvalues --- 0.37113 0.38719 0.43134 0.44098 0.58023 Eigenvalues --- 0.65744 1.10359 1.149631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D49 1 0.64882 0.56527 -0.17310 0.12452 -0.11551 D8 D68 D48 R12 R17 1 -0.11535 0.10753 -0.10698 -0.10516 -0.09995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07745 0.03002 -0.00040 -0.07670 2 R2 0.07565 0.03609 -0.00053 -0.00052 3 R3 0.00142 -0.00426 -0.00069 0.00750 4 R4 -0.00018 -0.17310 0.00066 0.00850 5 R5 -0.00098 -0.00530 0.00039 0.01288 6 R6 -0.49861 0.64882 -0.00019 0.01621 7 R7 0.00136 -0.00324 0.00060 0.01874 8 R8 0.00001 -0.00379 -0.00023 0.01973 9 R9 -0.43253 0.56527 -0.00006 0.02166 10 R10 -0.00019 0.00755 0.00035 0.02491 11 R11 -0.00020 0.00796 -0.00058 0.02601 12 R12 0.00834 -0.10516 0.00006 0.03217 13 R13 0.00047 -0.00191 0.00014 0.03441 14 R14 0.00202 -0.00250 -0.00040 0.03895 15 R15 -0.10517 0.12452 0.00029 0.04321 16 R16 -0.00010 0.00298 -0.00019 0.04836 17 R17 0.01037 -0.09995 0.00015 0.05060 18 R18 -0.00008 0.00189 0.00034 0.05123 19 R19 0.00047 -0.00287 -0.00014 0.05776 20 R20 0.00948 -0.00267 0.00051 0.06385 21 R21 0.00022 0.00005 -0.00002 0.07050 22 R22 -0.00028 0.00076 0.00030 0.07200 23 R23 -0.10030 0.02292 0.00028 0.07467 24 R24 0.00018 -0.00036 0.00004 0.07965 25 R25 -0.00027 0.00105 -0.00001 0.08258 26 A1 0.04544 -0.03521 -0.00098 0.08953 27 A2 0.06678 0.00291 -0.00016 0.09348 28 A3 -0.14749 0.00474 0.00051 0.09846 29 A4 0.02686 -0.04205 0.00073 0.10681 30 A5 0.03707 0.03198 0.00059 0.10944 31 A6 0.01051 -0.01242 0.00072 0.11221 32 A7 0.05081 -0.04504 -0.00026 0.12579 33 A8 0.07343 -0.00142 0.00044 0.13023 34 A9 0.03619 0.03494 -0.00020 0.14437 35 A10 0.06615 -0.01512 0.00006 0.15459 36 A11 -0.15713 0.00708 0.00027 0.15692 37 A12 -0.00803 -0.04198 -0.00091 0.20211 38 A13 0.03350 -0.03698 -0.00213 0.20824 39 A14 -0.08217 -0.01205 0.00011 0.22933 40 A15 0.06970 0.01895 0.00001 0.24982 41 A16 0.01032 -0.00701 -0.00002 0.25821 42 A17 -0.08286 -0.01008 0.00030 0.27079 43 A18 0.07082 0.01406 0.00370 0.29130 44 A19 0.01163 -0.00398 -0.00105 0.29425 45 A20 0.01204 -0.04288 0.00256 0.30502 46 A21 0.02040 0.00147 0.00001 0.35500 47 A22 0.00807 -0.04584 -0.00022 0.35520 48 A23 0.01969 0.01443 0.00008 0.35779 49 A24 -0.06739 0.02493 -0.00026 0.35794 50 A25 0.03110 -0.00445 0.00020 0.35803 51 A26 0.02532 0.01330 -0.00003 0.35815 52 A27 -0.00484 0.00278 0.00016 0.35965 53 A28 -0.02036 -0.01740 0.00007 0.36021 54 A29 0.02708 0.01348 -0.00030 0.36173 55 A30 -0.02026 -0.02100 -0.00001 0.37062 56 A31 -0.00659 0.00067 0.00019 0.37113 57 A32 -0.01684 -0.01276 0.00130 0.38719 58 A33 0.07398 -0.03812 -0.00165 0.43134 59 A34 -0.01320 -0.03711 -0.00086 0.44098 60 A35 0.02422 0.01408 -0.00006 0.58023 61 A36 -0.07595 0.01846 0.00031 0.65744 62 A37 0.03406 0.00238 0.00005 1.10359 63 A38 -0.00044 0.00756 0.00019 1.14963 64 A39 0.00102 -0.01848 0.000001000.00000 65 A40 0.01860 0.01411 0.000001000.00000 66 A41 0.00059 -0.00710 0.000001000.00000 67 A42 -0.01666 0.01170 0.000001000.00000 68 A43 -0.00328 -0.01058 0.000001000.00000 69 A44 0.02627 0.01045 0.000001000.00000 70 A45 -0.00366 0.00391 0.000001000.00000 71 A46 -0.00049 -0.01090 0.000001000.00000 72 A47 -0.01871 0.01408 0.000001000.00000 73 A48 -0.00583 -0.01201 0.000001000.00000 74 A49 0.00187 -0.00798 0.000001000.00000 75 D1 -0.23633 0.04718 0.000001000.00000 76 D2 -0.12398 0.05318 0.000001000.00000 77 D3 0.23427 -0.05462 0.000001000.00000 78 D4 0.12574 -0.05569 0.000001000.00000 79 D5 0.00375 -0.00642 0.000001000.00000 80 D6 -0.15571 0.09726 0.000001000.00000 81 D7 -0.07716 0.06345 0.000001000.00000 82 D8 0.15753 -0.11535 0.000001000.00000 83 D9 -0.00192 -0.01168 0.000001000.00000 84 D10 0.07663 -0.04549 0.000001000.00000 85 D11 0.08262 -0.07220 0.000001000.00000 86 D12 -0.07684 0.03147 0.000001000.00000 87 D13 0.00171 -0.00234 0.000001000.00000 88 D14 -0.04682 -0.06359 0.000001000.00000 89 D15 0.07509 -0.06243 0.000001000.00000 90 D16 -0.13499 0.03628 0.000001000.00000 91 D17 -0.01308 0.03744 0.000001000.00000 92 D18 -0.09847 0.01193 0.000001000.00000 93 D19 0.02345 0.01309 0.000001000.00000 94 D20 0.05149 -0.01547 0.000001000.00000 95 D21 0.08045 -0.01115 0.000001000.00000 96 D22 0.11685 -0.02456 0.000001000.00000 97 D23 -0.03398 0.00146 0.000001000.00000 98 D24 -0.00503 0.00577 0.000001000.00000 99 D25 0.03137 -0.00764 0.000001000.00000 100 D26 -0.09347 -0.01424 0.000001000.00000 101 D27 -0.06452 -0.00992 0.000001000.00000 102 D28 -0.02812 -0.02333 0.000001000.00000 103 D29 0.14014 -0.01673 0.000001000.00000 104 D30 0.01501 -0.02308 0.000001000.00000 105 D31 0.05635 0.07556 0.000001000.00000 106 D32 -0.06878 0.06921 0.000001000.00000 107 D33 0.04781 0.00582 0.000001000.00000 108 D34 -0.07733 -0.00054 0.000001000.00000 109 D35 0.05026 -0.00597 0.000001000.00000 110 D36 0.01096 -0.00785 0.000001000.00000 111 D37 -0.03279 0.00335 0.000001000.00000 112 D38 -0.04078 0.01552 0.000001000.00000 113 D39 -0.08008 0.01365 0.000001000.00000 114 D40 -0.12383 0.02485 0.000001000.00000 115 D41 0.11682 0.01412 0.000001000.00000 116 D42 0.07751 0.01224 0.000001000.00000 117 D43 0.03376 0.02345 0.000001000.00000 118 D44 0.03306 -0.03317 0.000001000.00000 119 D45 0.03083 -0.04170 0.000001000.00000 120 D46 -0.00429 -0.01273 0.000001000.00000 121 D47 -0.00652 -0.02127 0.000001000.00000 122 D48 0.03371 -0.10698 0.000001000.00000 123 D49 0.03148 -0.11551 0.000001000.00000 124 D50 -0.01085 -0.01817 0.000001000.00000 125 D51 -0.01189 -0.00326 0.000001000.00000 126 D52 -0.01922 0.01339 0.000001000.00000 127 D53 -0.01735 0.05466 0.000001000.00000 128 D54 -0.01839 0.06957 0.000001000.00000 129 D55 -0.02572 0.08623 0.000001000.00000 130 D56 0.02166 -0.04149 0.000001000.00000 131 D57 0.02062 -0.02659 0.000001000.00000 132 D58 0.01329 -0.00993 0.000001000.00000 133 D59 0.00154 0.02456 0.000001000.00000 134 D60 0.00160 -0.00541 0.000001000.00000 135 D61 0.00161 0.03022 0.000001000.00000 136 D62 0.00167 0.00025 0.000001000.00000 137 D63 -0.07855 0.02685 0.000001000.00000 138 D64 0.00526 -0.02194 0.000001000.00000 139 D65 -0.03496 0.07429 0.000001000.00000 140 D66 -0.07660 0.06009 0.000001000.00000 141 D67 0.00721 0.01130 0.000001000.00000 142 D68 -0.03301 0.10753 0.000001000.00000 143 D69 0.07310 -0.05003 0.000001000.00000 144 D70 0.06524 -0.02081 0.000001000.00000 145 D71 0.06530 -0.03429 0.000001000.00000 146 D72 0.03093 -0.08423 0.000001000.00000 147 D73 0.02307 -0.05501 0.000001000.00000 148 D74 0.02313 -0.06849 0.000001000.00000 149 D75 -0.00948 0.01189 0.000001000.00000 150 D76 -0.01734 0.04112 0.000001000.00000 151 D77 -0.01728 0.02763 0.000001000.00000 152 D78 -0.00326 0.00506 0.000001000.00000 153 D79 -0.00388 -0.01883 0.000001000.00000 154 D80 0.00843 -0.00997 0.000001000.00000 155 D81 -0.00258 0.03455 0.000001000.00000 156 D82 -0.00320 0.01066 0.000001000.00000 157 D83 0.00912 0.01952 0.000001000.00000 158 D84 -0.01374 0.02625 0.000001000.00000 159 D85 -0.01436 0.00236 0.000001000.00000 160 D86 -0.00204 0.01122 0.000001000.00000 RFO step: Lambda0=2.057699932D-06 Lambda=-9.50207051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09075996 RMS(Int)= 0.00472761 Iteration 2 RMS(Cart)= 0.00564361 RMS(Int)= 0.00100332 Iteration 3 RMS(Cart)= 0.00002064 RMS(Int)= 0.00100309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00035 0.00000 0.00729 0.00769 2.64040 R2 2.63737 0.00035 0.00000 -0.00135 -0.00092 2.63644 R3 2.01177 0.00015 0.00000 0.00145 0.00145 2.01322 R4 2.58818 0.00121 0.00000 0.01335 0.01203 2.60020 R5 2.79212 0.00076 0.00000 0.01105 0.01090 2.80302 R6 4.22428 0.00038 0.00000 0.01054 0.01051 4.23478 R7 2.01322 -0.00001 0.00000 0.00160 0.00160 2.01482 R8 2.79955 0.00057 0.00000 -0.00170 -0.00186 2.79768 R9 4.18456 0.00014 0.00000 0.07396 0.07350 4.25806 R10 2.25184 0.00014 0.00000 0.00036 0.00036 2.25220 R11 2.25223 0.00007 0.00000 0.00002 0.00002 2.25225 R12 2.59201 -0.00067 0.00000 -0.00542 -0.00516 2.58685 R13 2.02961 -0.00009 0.00000 0.00062 0.00062 2.03023 R14 2.86322 0.00190 0.00000 0.02071 0.02079 2.88401 R15 2.63650 -0.00035 0.00000 0.00545 0.00588 2.64238 R16 2.02612 -0.00004 0.00000 -0.00084 -0.00084 2.02528 R17 2.58636 0.00325 0.00000 0.02329 0.02345 2.60981 R18 2.02568 0.00021 0.00000 0.00155 0.00155 2.02723 R19 2.02962 0.00009 0.00000 0.00022 0.00022 2.02984 R20 2.86592 0.00138 0.00000 0.00459 0.00477 2.87069 R21 2.04347 0.00012 0.00000 0.00039 0.00039 2.04386 R22 2.05034 0.00005 0.00000 0.00133 0.00133 2.05167 R23 2.95715 -0.00271 0.00000 -0.03054 -0.03010 2.92705 R24 2.04444 0.00001 0.00000 0.00134 0.00134 2.04578 R25 2.04998 0.00014 0.00000 0.00219 0.00219 2.05217 A1 1.92989 0.00033 0.00000 0.00173 0.00156 1.93145 A2 2.21541 -0.00016 0.00000 0.00126 0.00076 2.21618 A3 2.10722 0.00008 0.00000 -0.00401 -0.00401 2.10320 A4 1.56425 0.00017 0.00000 0.00705 0.00827 1.57253 A5 1.89028 -0.00002 0.00000 -0.00351 -0.00305 1.88723 A6 1.87876 -0.00014 0.00000 -0.01397 -0.01611 1.86265 A7 1.62387 0.00024 0.00000 0.02365 0.02437 1.64824 A8 2.21621 0.00004 0.00000 0.00278 0.00251 2.21871 A9 1.88556 -0.00018 0.00000 0.00055 0.00043 1.88599 A10 1.87827 -0.00031 0.00000 0.00847 0.00566 1.88393 A11 2.09911 0.00012 0.00000 -0.00157 -0.00108 2.09804 A12 1.55269 -0.00004 0.00000 0.02708 0.02757 1.58026 A13 1.66921 0.00048 0.00000 -0.04659 -0.04467 1.62454 A14 1.85188 0.00007 0.00000 -0.00398 -0.00502 1.84686 A15 2.14042 -0.00029 0.00000 -0.00423 -0.00398 2.13644 A16 2.29071 0.00022 0.00000 0.00883 0.00907 2.29978 A17 1.85013 -0.00011 0.00000 -0.00315 -0.00401 1.84611 A18 2.13887 -0.00016 0.00000 -0.00045 -0.00006 2.13882 A19 2.29418 0.00027 0.00000 0.00356 0.00397 2.29815 A20 1.71569 0.00049 0.00000 -0.00436 -0.00410 1.71158 A21 1.71521 -0.00005 0.00000 0.03097 0.03134 1.74655 A22 1.63422 -0.00019 0.00000 -0.01311 -0.01361 1.62061 A23 2.08167 -0.00053 0.00000 -0.01379 -0.01359 2.06808 A24 2.09036 0.00032 0.00000 0.02500 0.02333 2.11369 A25 2.03977 0.00012 0.00000 -0.01633 -0.01481 2.02496 A26 2.07575 -0.00012 0.00000 0.00062 -0.00049 2.07526 A27 2.09626 0.00008 0.00000 0.00041 0.00100 2.09726 A28 2.08547 0.00004 0.00000 0.00221 0.00261 2.08808 A29 2.07586 -0.00047 0.00000 -0.00898 -0.01023 2.06562 A30 2.08753 -0.00011 0.00000 -0.00729 -0.00663 2.08090 A31 2.09141 0.00059 0.00000 0.01197 0.01236 2.10377 A32 1.70484 0.00003 0.00000 0.01865 0.01951 1.72435 A33 1.72063 -0.00018 0.00000 -0.01126 -0.01082 1.70982 A34 1.64056 0.00027 0.00000 0.02177 0.02053 1.66109 A35 2.08023 0.00004 0.00000 0.00847 0.00852 2.08875 A36 2.10082 -0.00017 0.00000 -0.02402 -0.02571 2.07511 A37 2.03057 0.00008 0.00000 0.00349 0.00474 2.03531 A38 1.93011 0.00036 0.00000 0.00067 0.00217 1.93229 A39 1.86187 0.00020 0.00000 0.01377 0.01551 1.87738 A40 1.95952 0.00056 0.00000 0.00992 0.00471 1.96423 A41 1.86339 0.00019 0.00000 -0.00463 -0.00554 1.85785 A42 1.94065 -0.00067 0.00000 -0.00743 -0.00571 1.93494 A43 1.90385 -0.00066 0.00000 -0.01244 -0.01123 1.89263 A44 1.96381 -0.00018 0.00000 0.00132 -0.00398 1.95983 A45 1.92633 0.00041 0.00000 0.01344 0.01535 1.94168 A46 1.86351 0.00062 0.00000 -0.01008 -0.00901 1.85451 A47 1.94145 -0.00028 0.00000 0.00405 0.00544 1.94689 A48 1.90289 -0.00061 0.00000 -0.01960 -0.01813 1.88476 A49 1.86112 0.00008 0.00000 0.01015 0.00943 1.87055 D1 -0.16632 0.00044 0.00000 -0.05602 -0.05560 -0.22192 D2 2.99310 0.00003 0.00000 -0.08809 -0.08729 2.90581 D3 0.17625 -0.00048 0.00000 0.03545 0.03493 0.21118 D4 -2.96886 -0.00044 0.00000 0.02497 0.02426 -2.94459 D5 0.05014 -0.00024 0.00000 -0.05646 -0.05656 -0.00642 D6 2.76128 -0.00028 0.00000 -0.05263 -0.05231 2.70896 D7 -1.73769 0.00007 0.00000 -0.10136 -0.10002 -1.83771 D8 -2.69422 0.00000 0.00000 -0.03845 -0.03886 -2.73308 D9 0.01692 -0.00004 0.00000 -0.03462 -0.03461 -0.01770 D10 1.80113 0.00030 0.00000 -0.08335 -0.08232 1.71882 D11 1.85356 -0.00020 0.00000 -0.05816 -0.05867 1.79489 D12 -1.71849 -0.00025 0.00000 -0.05433 -0.05443 -1.77292 D13 0.06573 0.00010 0.00000 -0.10306 -0.10213 -0.03640 D14 -2.88970 0.00062 0.00000 0.01663 0.01668 -2.87302 D15 0.25584 0.00057 0.00000 0.02843 0.02874 0.28457 D16 -0.11612 0.00034 0.00000 0.00137 0.00161 -0.11451 D17 3.02942 0.00029 0.00000 0.01316 0.01367 3.04309 D18 1.79872 0.00027 0.00000 -0.00540 -0.00711 1.79161 D19 -1.33892 0.00022 0.00000 0.00639 0.00495 -1.33397 D20 -3.11383 0.00057 0.00000 0.10352 0.10320 -3.01064 D21 -0.99556 0.00013 0.00000 0.09603 0.09616 -0.89940 D22 1.06100 0.00020 0.00000 0.08136 0.08275 1.14375 D23 0.91894 0.00071 0.00000 0.10279 0.10308 1.02202 D24 3.03722 0.00026 0.00000 0.09531 0.09604 3.13326 D25 -1.18941 0.00034 0.00000 0.08063 0.08263 -1.10678 D26 -1.00617 0.00067 0.00000 0.10047 0.10067 -0.90550 D27 1.11211 0.00023 0.00000 0.09299 0.09363 1.20573 D28 -3.11452 0.00030 0.00000 0.07832 0.08022 -3.03430 D29 0.08859 -0.00026 0.00000 0.05518 0.05476 0.14336 D30 -3.07297 0.00019 0.00000 0.09089 0.09042 -2.98255 D31 2.83392 -0.00032 0.00000 0.05993 0.05968 2.89360 D32 -0.32764 0.00013 0.00000 0.09564 0.09534 -0.23231 D33 -1.84190 -0.00007 0.00000 0.06388 0.06540 -1.77649 D34 1.27973 0.00038 0.00000 0.09959 0.10106 1.38079 D35 -1.03947 0.00012 0.00000 0.09448 0.09447 -0.94500 D36 3.12837 0.00012 0.00000 0.08365 0.08332 -3.07150 D37 1.07910 0.00000 0.00000 0.07735 0.07604 1.15515 D38 2.99717 0.00017 0.00000 0.07891 0.07901 3.07618 D39 0.88182 0.00016 0.00000 0.06808 0.06786 0.94969 D40 -1.16744 0.00005 0.00000 0.06178 0.06058 -1.10686 D41 0.89719 0.00004 0.00000 0.07939 0.07950 0.97669 D42 -1.21815 0.00003 0.00000 0.06856 0.06835 -1.14981 D43 3.01577 -0.00008 0.00000 0.06226 0.06107 3.07684 D44 -1.12242 -0.00022 0.00000 -0.03996 -0.03917 -1.16159 D45 1.77635 -0.00022 0.00000 -0.02461 -0.02387 1.75247 D46 -2.94436 -0.00030 0.00000 -0.06987 -0.06960 -3.01396 D47 -0.04559 -0.00030 0.00000 -0.05452 -0.05430 -0.09989 D48 0.60628 -0.00008 0.00000 -0.05204 -0.05232 0.55396 D49 -2.77814 -0.00008 0.00000 -0.03670 -0.03702 -2.81516 D50 -1.01018 0.00038 0.00000 0.13366 0.13379 -0.87639 D51 -3.03010 -0.00015 0.00000 0.13108 0.13044 -2.89965 D52 1.16848 0.00020 0.00000 0.13179 0.13146 1.29994 D53 -2.78539 -0.00013 0.00000 0.14200 0.14279 -2.64260 D54 1.47788 -0.00066 0.00000 0.13941 0.13944 1.61732 D55 -0.60673 -0.00031 0.00000 0.14013 0.14046 -0.46627 D56 0.75569 0.00023 0.00000 0.15913 0.15967 0.91536 D57 -1.26423 -0.00029 0.00000 0.15654 0.15632 -1.10791 D58 2.93434 0.00006 0.00000 0.15726 0.15734 3.09168 D59 0.01525 0.00001 0.00000 0.00911 0.00946 0.02471 D60 2.90281 0.00013 0.00000 -0.00801 -0.00761 2.89520 D61 -2.88504 0.00000 0.00000 -0.00589 -0.00553 -2.89058 D62 0.00252 0.00012 0.00000 -0.02301 -0.02261 -0.02009 D63 1.13340 0.00024 0.00000 -0.02926 -0.03023 1.10317 D64 2.95467 0.00005 0.00000 -0.02876 -0.02845 2.92622 D65 -0.59864 -0.00006 0.00000 -0.06090 -0.05979 -0.65843 D66 -1.75359 0.00023 0.00000 -0.00924 -0.01005 -1.76364 D67 0.06769 0.00004 0.00000 -0.00873 -0.00827 0.05941 D68 2.79756 -0.00008 0.00000 -0.04088 -0.03961 2.75795 D69 -1.24255 -0.00016 0.00000 0.12212 0.12274 -1.11982 D70 0.93745 -0.00035 0.00000 0.13869 0.13881 1.07626 D71 2.95366 0.00029 0.00000 0.15197 0.15279 3.10645 D72 0.52574 0.00001 0.00000 0.15281 0.15258 0.67832 D73 2.70575 -0.00018 0.00000 0.16938 0.16865 2.87439 D74 -1.56123 0.00046 0.00000 0.18265 0.18264 -1.37860 D75 -3.01632 -0.00011 0.00000 0.12291 0.12333 -2.89299 D76 -0.83632 -0.00030 0.00000 0.13948 0.13940 -0.69692 D77 1.17989 0.00035 0.00000 0.15276 0.15339 1.33328 D78 0.05502 -0.00018 0.00000 -0.18134 -0.18100 -0.12598 D79 -2.11668 -0.00036 0.00000 -0.20319 -0.20254 -2.31922 D80 2.11896 0.00008 0.00000 -0.20593 -0.20606 1.91290 D81 2.22785 0.00022 0.00000 -0.17867 -0.17897 2.04889 D82 0.05615 0.00003 0.00000 -0.20052 -0.20051 -0.14435 D83 -1.99139 0.00048 0.00000 -0.20326 -0.20403 -2.19541 D84 -2.00489 -0.00035 0.00000 -0.19642 -0.19579 -2.20068 D85 2.10660 -0.00054 0.00000 -0.21827 -0.21733 1.88927 D86 0.05906 -0.00009 0.00000 -0.22101 -0.22086 -0.16180 Item Value Threshold Converged? Maximum Force 0.003251 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.394177 0.001800 NO RMS Displacement 0.091012 0.001200 NO Predicted change in Energy=-9.612507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.846442 -0.064517 -0.569510 2 6 0 -0.320653 0.693810 0.969535 3 1 0 0.018959 1.352779 1.734645 4 6 0 -0.264666 -0.681002 0.976342 5 1 0 0.131708 -1.305076 1.744583 6 6 0 -1.327380 -1.188061 0.078947 7 6 0 -1.406343 1.106990 0.047187 8 8 0 -1.744184 -2.287472 -0.115958 9 8 0 -1.869087 2.176342 -0.203475 10 6 0 1.327216 1.399592 -0.375181 11 6 0 0.932669 0.755504 -1.516838 12 6 0 0.974435 -0.641682 -1.553392 13 6 0 1.385924 -1.315378 -0.420205 14 1 0 1.181222 2.461955 -0.309554 15 1 0 0.406980 1.290233 -2.282558 16 1 0 0.462035 -1.160622 -2.340136 17 1 0 1.240047 -2.377278 -0.350411 18 6 0 2.413910 0.816305 0.523713 19 1 0 2.266734 1.123318 1.550293 20 1 0 3.362317 1.240741 0.208894 21 6 0 2.507993 -0.726094 0.417279 22 1 0 2.553592 -1.190036 1.394345 23 1 0 3.432328 -0.970994 -0.097445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296029 0.000000 3 H 3.285966 1.065350 0.000000 4 C 2.296024 1.375969 2.189003 0.000000 5 H 3.287414 2.191091 2.660264 1.066197 0.000000 6 C 1.397238 2.312593 3.318107 1.480469 2.217426 7 C 1.395145 1.483296 2.222479 2.315961 3.326383 8 O 2.271056 3.477467 4.448014 2.441892 2.818809 9 O 2.270670 2.443665 2.828300 3.482894 4.463002 10 C 3.500497 2.240951 2.482961 2.947808 3.638388 11 C 3.048495 2.785081 3.429832 3.116586 3.940102 12 C 3.042777 3.134638 3.962575 2.817175 3.467986 13 C 3.469169 2.980037 3.692023 2.253269 2.501894 14 H 3.951883 2.649157 2.599977 3.690840 4.417181 15 H 3.138118 3.385451 4.036383 3.867467 4.798882 16 H 3.108960 3.873686 4.808050 3.428871 4.100599 17 H 3.863067 3.689123 4.444305 2.627125 2.601352 18 C 4.485708 2.773373 2.736778 3.101865 3.346525 19 H 4.777314 2.686323 2.266966 3.161167 3.239319 20 H 5.425935 3.800260 3.676753 4.175772 4.390485 21 C 4.513595 3.212842 3.500351 2.828820 2.782748 22 H 4.948113 3.462748 3.606394 2.894204 2.449780 23 H 5.376798 4.242038 4.517473 3.860683 3.794571 6 7 8 9 10 6 C 0.000000 7 C 2.296629 0.000000 8 O 1.191812 3.415132 0.000000 9 O 3.419418 1.191838 4.466418 0.000000 10 C 3.734844 2.781431 4.805740 3.293809 0.000000 11 C 3.381094 2.835613 4.288090 3.404929 1.368904 12 C 2.874268 3.359734 3.487941 4.224826 2.383156 13 C 2.761771 3.726001 3.291672 4.778512 2.715978 14 H 4.445968 2.942565 5.581445 3.065487 1.074354 15 H 3.837532 2.957944 4.703364 3.207531 2.120585 16 H 3.009106 3.785791 3.329289 4.597258 3.341299 17 H 2.861865 4.393358 2.994774 5.515774 3.777957 18 C 4.267617 3.860817 5.228035 4.552205 1.526151 19 H 4.519402 3.968765 5.522440 4.614063 2.160201 20 H 5.282918 4.773275 6.215317 5.330383 2.123207 21 C 3.877883 4.338110 4.561059 5.288507 2.557492 22 H 4.097832 4.772028 4.685751 5.783219 3.367698 23 H 4.767920 5.267986 5.341324 6.166196 3.182500 11 12 13 14 15 11 C 0.000000 12 C 1.398288 0.000000 13 C 2.386755 1.381051 0.000000 14 H 2.105062 3.349993 3.784494 0.000000 15 H 1.071732 2.141491 3.349014 2.421802 0.000000 16 H 2.137956 1.072762 2.136271 4.214683 2.452149 17 H 3.356987 2.128382 1.074143 4.839763 4.228218 18 C 2.522226 2.917564 2.547903 2.218562 3.482461 19 H 3.364864 3.797121 3.256675 2.535610 4.263483 20 H 3.019403 3.514420 3.291753 2.552905 3.865721 21 C 2.901308 2.498494 1.519104 3.528776 3.971014 22 H 3.858434 3.388744 2.161424 4.257195 4.927402 23 H 3.353173 2.875669 2.100130 4.110670 4.363553 16 17 18 19 20 16 H 0.000000 17 H 2.458569 0.000000 18 C 3.989948 3.512979 0.000000 19 H 4.858884 4.113507 1.081565 0.000000 20 H 4.547057 4.231656 1.085694 1.735926 0.000000 21 C 3.460939 2.218884 1.548926 2.182258 2.154468 22 H 4.280400 2.485783 2.191555 2.336282 2.822766 23 H 3.726696 2.616816 2.148825 2.908572 2.233946 21 22 23 21 C 0.000000 22 H 1.082580 0.000000 23 H 1.085961 1.745163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.950608 -0.022107 0.405865 2 6 0 0.371906 0.686516 -1.103208 3 1 0 -0.000336 1.329653 -1.866609 4 6 0 0.345543 -0.689172 -1.094308 5 1 0 -0.055733 -1.329956 -1.846072 6 6 0 1.440424 -1.163529 -0.217946 7 6 0 1.470435 1.132896 -0.212061 8 8 0 1.885531 -2.251574 -0.021846 9 8 0 1.915862 2.214581 0.016040 10 6 0 -1.257777 1.371578 0.273993 11 6 0 -0.821824 0.748617 1.412309 12 6 0 -0.832437 -0.648659 1.464440 13 6 0 -1.256592 -1.343371 0.348747 14 1 0 -1.136448 2.436038 0.193740 15 1 0 -0.289428 1.302819 2.159319 16 1 0 -0.290005 -1.147875 2.243779 17 1 0 -1.089497 -2.402609 0.286481 18 6 0 -2.353058 0.755375 -0.591911 19 1 0 -2.237489 1.054205 -1.624930 20 1 0 -3.302521 1.162853 -0.258423 21 6 0 -2.411124 -0.787425 -0.467130 22 1 0 -2.470338 -1.262908 -1.437897 23 1 0 -3.317193 -1.046386 0.072582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340320 0.8882107 0.6717693 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 823.3680543299 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.020571 0.001953 -0.000365 Ang= 2.37 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) = -605.608939432 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -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 8 -0.002880150 -0.000168077 0.001797342 2 6 -0.000418615 -0.004591427 -0.001879417 3 1 0.000697694 -0.000197734 -0.000577776 4 6 -0.000210354 0.003575182 -0.000905689 5 1 0.000808230 0.001036080 -0.000330865 6 6 -0.000955653 0.002392377 0.000230242 7 6 0.002062464 -0.002018916 -0.001256425 8 8 0.002392995 -0.000015276 -0.001137049 9 8 0.000747132 -0.000457752 0.000446761 10 6 0.003627176 0.002535213 0.002694730 11 6 0.005072252 -0.003482286 -0.000310396 12 6 -0.004346285 -0.003546709 0.010095209 13 6 -0.000281173 0.003062680 -0.007756497 14 1 -0.001876306 -0.000351714 0.002160340 15 1 0.000354224 0.000234411 -0.000205777 16 1 0.000064665 -0.000566103 0.001044474 17 1 0.000172889 0.000114865 -0.001464357 18 6 -0.000816055 0.004638032 -0.000264473 19 1 -0.000578062 0.001298619 -0.000402640 20 1 -0.001320574 0.000895341 -0.000722559 21 6 -0.000816061 -0.002894936 -0.001797776 22 1 -0.000890635 0.000617127 -0.000607727 23 1 -0.000609799 -0.002108996 0.001150326 ------------------------------------------------------------------- Cartesian Forces: Max 0.010095209 RMS 0.002421732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010102764 RMS 0.001318425 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 22 23 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07662 0.00074 0.00252 0.01141 0.01310 Eigenvalues --- 0.01619 0.01933 0.02005 0.02182 0.02538 Eigenvalues --- 0.03007 0.03217 0.03474 0.03914 0.04333 Eigenvalues --- 0.04856 0.05090 0.05137 0.05807 0.06450 Eigenvalues --- 0.07017 0.07166 0.07489 0.07897 0.08268 Eigenvalues --- 0.08995 0.09273 0.09900 0.10818 0.10890 Eigenvalues --- 0.11330 0.12492 0.12961 0.14449 0.15423 Eigenvalues --- 0.15710 0.20254 0.20890 0.22904 0.24983 Eigenvalues --- 0.25802 0.27041 0.29366 0.29655 0.30685 Eigenvalues --- 0.35497 0.35520 0.35775 0.35793 0.35804 Eigenvalues --- 0.35817 0.35940 0.36017 0.36087 0.37060 Eigenvalues --- 0.37114 0.38867 0.43181 0.44289 0.57966 Eigenvalues --- 0.65835 1.10360 1.149741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D8 1 0.64674 0.56577 -0.17295 0.12421 -0.11521 D49 D68 R17 D48 R12 1 -0.11520 0.10838 -0.10410 -0.10295 -0.10276 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07644 0.02930 0.00084 -0.07662 2 R2 0.07760 0.03468 0.00086 0.00074 3 R3 0.00147 -0.00428 -0.00014 0.00252 4 R4 -0.00154 -0.17295 0.00210 0.01141 5 R5 0.00029 -0.00557 -0.00072 0.01310 6 R6 -0.50037 0.64674 0.00005 0.01619 7 R7 0.00139 -0.00349 -0.00093 0.01933 8 R8 -0.00194 -0.00307 -0.00028 0.02005 9 R9 -0.44114 0.56577 0.00058 0.02182 10 R10 -0.00022 0.00744 0.00031 0.02538 11 R11 -0.00022 0.00789 -0.00431 0.03007 12 R12 0.00895 -0.10276 -0.00051 0.03217 13 R13 0.00048 -0.00183 -0.00091 0.03474 14 R14 0.00512 -0.00474 0.00188 0.03914 15 R15 -0.10575 0.12421 0.00041 0.04333 16 R16 -0.00007 0.00310 0.00035 0.04856 17 R17 0.01070 -0.10410 -0.00104 0.05090 18 R18 -0.00016 0.00168 0.00031 0.05137 19 R19 0.00050 -0.00286 -0.00122 0.05807 20 R20 0.00664 -0.00220 -0.00121 0.06450 21 R21 0.00022 0.00008 0.00050 0.07017 22 R22 -0.00037 0.00060 -0.00057 0.07166 23 R23 -0.09751 0.02513 0.00119 0.07489 24 R24 0.00013 -0.00064 -0.00032 0.07897 25 R25 -0.00039 0.00100 -0.00102 0.08268 26 A1 0.04019 -0.03364 0.00097 0.08995 27 A2 0.06807 0.00176 0.00066 0.09273 28 A3 -0.14728 0.00571 -0.00225 0.09900 29 A4 0.02662 -0.04111 0.00067 0.10818 30 A5 0.03338 0.03290 0.00002 0.10890 31 A6 0.01041 -0.01035 -0.00142 0.11330 32 A7 0.05560 -0.04611 -0.00066 0.12492 33 A8 0.07037 -0.00059 -0.00045 0.12961 34 A9 0.03765 0.03379 0.00064 0.14449 35 A10 0.06505 -0.01472 -0.00024 0.15423 36 A11 -0.15581 0.00778 -0.00053 0.15710 37 A12 -0.00842 -0.04426 -0.00066 0.20254 38 A13 0.03447 -0.03565 0.00454 0.20890 39 A14 -0.08564 -0.01027 -0.00092 0.22904 40 A15 0.07321 0.01848 -0.00026 0.24983 41 A16 0.01409 -0.00813 -0.00138 0.25802 42 A17 -0.08298 -0.00967 0.00294 0.27041 43 A18 0.07045 0.01374 0.00179 0.29366 44 A19 0.01087 -0.00408 0.00847 0.29655 45 A20 0.01294 -0.04096 -0.00844 0.30685 46 A21 0.01844 0.00074 0.00010 0.35497 47 A22 0.01161 -0.04862 0.00014 0.35520 48 A23 0.02058 0.01628 0.00045 0.35775 49 A24 -0.07008 0.02366 0.00067 0.35793 50 A25 0.03076 -0.00293 -0.00081 0.35804 51 A26 0.02476 0.01360 -0.00083 0.35817 52 A27 -0.00444 0.00245 -0.00202 0.35940 53 A28 -0.01993 -0.01805 -0.00057 0.36017 54 A29 0.02793 0.01305 0.00186 0.36087 55 A30 -0.01965 -0.01971 -0.00002 0.37060 56 A31 -0.00772 0.00017 -0.00054 0.37114 57 A32 -0.01621 -0.01610 -0.00348 0.38867 58 A33 0.07479 -0.03911 0.00418 0.43181 59 A34 -0.01518 -0.03602 0.00170 0.44289 60 A35 0.02125 0.01465 0.00042 0.57966 61 A36 -0.07407 0.02192 -0.00234 0.65835 62 A37 0.03402 0.00259 0.00009 1.10360 63 A38 0.00033 0.00779 -0.00150 1.14974 64 A39 -0.00204 -0.01647 0.000001000.00000 65 A40 0.02081 0.00788 0.000001000.00000 66 A41 0.00120 -0.00690 0.000001000.00000 67 A42 -0.01811 0.01312 0.000001000.00000 68 A43 -0.00284 -0.00771 0.000001000.00000 69 A44 0.02336 0.01640 0.000001000.00000 70 A45 -0.00528 0.00225 0.000001000.00000 71 A46 0.00308 -0.01283 0.000001000.00000 72 A47 -0.01710 0.01189 0.000001000.00000 73 A48 -0.00493 -0.01267 0.000001000.00000 74 A49 0.00088 -0.00819 0.000001000.00000 75 D1 -0.22998 0.05541 0.000001000.00000 76 D2 -0.12066 0.06078 0.000001000.00000 77 D3 0.23046 -0.05972 0.000001000.00000 78 D4 0.12258 -0.05993 0.000001000.00000 79 D5 0.00444 -0.00879 0.000001000.00000 80 D6 -0.15645 0.09733 0.000001000.00000 81 D7 -0.07843 0.06470 0.000001000.00000 82 D8 0.16025 -0.11521 0.000001000.00000 83 D9 -0.00063 -0.00909 0.000001000.00000 84 D10 0.07739 -0.04172 0.000001000.00000 85 D11 0.08200 -0.07187 0.000001000.00000 86 D12 -0.07889 0.03426 0.000001000.00000 87 D13 -0.00086 0.00163 0.000001000.00000 88 D14 -0.04700 -0.05973 0.000001000.00000 89 D15 0.07418 -0.05970 0.000001000.00000 90 D16 -0.13393 0.03680 0.000001000.00000 91 D17 -0.01275 0.03684 0.000001000.00000 92 D18 -0.09544 0.01495 0.000001000.00000 93 D19 0.02574 0.01498 0.000001000.00000 94 D20 0.04430 -0.01273 0.000001000.00000 95 D21 0.07473 -0.00738 0.000001000.00000 96 D22 0.11161 -0.02122 0.000001000.00000 97 D23 -0.04158 0.00385 0.000001000.00000 98 D24 -0.01115 0.00920 0.000001000.00000 99 D25 0.02574 -0.00463 0.000001000.00000 100 D26 -0.09850 -0.01296 0.000001000.00000 101 D27 -0.06807 -0.00761 0.000001000.00000 102 D28 -0.03119 -0.02145 0.000001000.00000 103 D29 0.13293 -0.02190 0.000001000.00000 104 D30 0.00865 -0.02828 0.000001000.00000 105 D31 0.04613 0.07249 0.000001000.00000 106 D32 -0.07815 0.06611 0.000001000.00000 107 D33 0.04430 0.00092 0.000001000.00000 108 D34 -0.07998 -0.00546 0.000001000.00000 109 D35 0.04586 -0.00270 0.000001000.00000 110 D36 0.00776 -0.00328 0.000001000.00000 111 D37 -0.03717 0.00838 0.000001000.00000 112 D38 -0.04531 0.02102 0.000001000.00000 113 D39 -0.08341 0.02043 0.000001000.00000 114 D40 -0.12834 0.03209 0.000001000.00000 115 D41 0.10997 0.01773 0.000001000.00000 116 D42 0.07188 0.01715 0.000001000.00000 117 D43 0.02695 0.02880 0.000001000.00000 118 D44 0.03265 -0.02471 0.000001000.00000 119 D45 0.03202 -0.03697 0.000001000.00000 120 D46 -0.00319 -0.00572 0.000001000.00000 121 D47 -0.00382 -0.01798 0.000001000.00000 122 D48 0.03843 -0.10295 0.000001000.00000 123 D49 0.03780 -0.11520 0.000001000.00000 124 D50 -0.01703 -0.01583 0.000001000.00000 125 D51 -0.01748 -0.00230 0.000001000.00000 126 D52 -0.02505 0.01330 0.000001000.00000 127 D53 -0.02763 0.05886 0.000001000.00000 128 D54 -0.02808 0.07239 0.000001000.00000 129 D55 -0.03565 0.08799 0.000001000.00000 130 D56 0.01459 -0.04034 0.000001000.00000 131 D57 0.01414 -0.02681 0.000001000.00000 132 D58 0.00657 -0.01121 0.000001000.00000 133 D59 0.00316 0.01764 0.000001000.00000 134 D60 0.00425 -0.00839 0.000001000.00000 135 D61 0.00177 0.02714 0.000001000.00000 136 D62 0.00286 0.00111 0.000001000.00000 137 D63 -0.07895 0.03287 0.000001000.00000 138 D64 0.00647 -0.01933 0.000001000.00000 139 D65 -0.03199 0.07884 0.000001000.00000 140 D66 -0.07824 0.06241 0.000001000.00000 141 D67 0.00718 0.01020 0.000001000.00000 142 D68 -0.03128 0.10838 0.000001000.00000 143 D69 0.06717 -0.04840 0.000001000.00000 144 D70 0.05838 -0.01809 0.000001000.00000 145 D71 0.05847 -0.03410 0.000001000.00000 146 D72 0.02306 -0.08346 0.000001000.00000 147 D73 0.01427 -0.05315 0.000001000.00000 148 D74 0.01436 -0.06915 0.000001000.00000 149 D75 -0.01634 0.01459 0.000001000.00000 150 D76 -0.02513 0.04490 0.000001000.00000 151 D77 -0.02504 0.02889 0.000001000.00000 152 D78 0.00168 0.00254 0.000001000.00000 153 D79 0.00398 -0.02262 0.000001000.00000 154 D80 0.01571 -0.01167 0.000001000.00000 155 D81 0.00382 0.02879 0.000001000.00000 156 D82 0.00611 0.00362 0.000001000.00000 157 D83 0.01785 0.01458 0.000001000.00000 158 D84 -0.00660 0.02327 0.000001000.00000 159 D85 -0.00431 -0.00190 0.000001000.00000 160 D86 0.00743 0.00906 0.000001000.00000 RFO step: Lambda0=9.311116720D-06 Lambda=-2.30441213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02516684 RMS(Int)= 0.00054654 Iteration 2 RMS(Cart)= 0.00064412 RMS(Int)= 0.00013135 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 -0.00152 0.00000 -0.00447 -0.00450 2.63590 R2 2.63644 -0.00113 0.00000 -0.00326 -0.00325 2.63319 R3 2.01322 -0.00031 0.00000 -0.00064 -0.00064 2.01258 R4 2.60020 -0.00476 0.00000 -0.00769 -0.00774 2.59246 R5 2.80302 -0.00096 0.00000 -0.00382 -0.00378 2.79925 R6 4.23478 -0.00154 0.00000 -0.03418 -0.03413 4.20066 R7 2.01482 -0.00054 0.00000 -0.00199 -0.00199 2.01283 R8 2.79768 -0.00052 0.00000 -0.00153 -0.00156 2.79612 R9 4.25806 -0.00187 0.00000 -0.03485 -0.03494 4.22312 R10 2.25220 -0.00064 0.00000 0.00023 0.00023 2.25243 R11 2.25225 -0.00079 0.00000 -0.00005 -0.00005 2.25219 R12 2.58685 0.00079 0.00000 0.00649 0.00647 2.59332 R13 2.03023 0.00004 0.00000 -0.00045 -0.00045 2.02978 R14 2.88401 -0.00489 0.00000 -0.01359 -0.01352 2.87049 R15 2.64238 0.00007 0.00000 -0.00589 -0.00591 2.63647 R16 2.02528 0.00009 0.00000 0.00080 0.00080 2.02608 R17 2.60981 -0.01010 0.00000 -0.01823 -0.01823 2.59157 R18 2.02723 -0.00052 0.00000 -0.00113 -0.00113 2.02610 R19 2.02984 -0.00023 0.00000 -0.00058 -0.00058 2.02926 R20 2.87069 -0.00107 0.00000 -0.00294 -0.00294 2.86775 R21 2.04386 0.00007 0.00000 0.00005 0.00005 2.04391 R22 2.05167 -0.00059 0.00000 -0.00134 -0.00134 2.05032 R23 2.92705 0.00468 0.00000 0.01726 0.01735 2.94440 R24 2.04578 -0.00085 0.00000 -0.00171 -0.00171 2.04407 R25 2.05217 -0.00059 0.00000 -0.00163 -0.00163 2.05054 A1 1.93145 -0.00215 0.00000 0.00137 0.00069 1.93214 A2 2.21618 0.00045 0.00000 -0.00068 -0.00063 2.21555 A3 2.10320 0.00002 0.00000 -0.00111 -0.00094 2.10226 A4 1.57253 -0.00104 0.00000 -0.01935 -0.01935 1.55318 A5 1.88723 -0.00037 0.00000 -0.00042 -0.00067 1.88656 A6 1.86265 0.00031 0.00000 0.01169 0.01170 1.87435 A7 1.64824 0.00064 0.00000 0.01612 0.01612 1.66436 A8 2.21871 -0.00028 0.00000 -0.00366 -0.00373 2.21498 A9 1.88599 0.00030 0.00000 0.00242 0.00227 1.88827 A10 1.88393 0.00090 0.00000 -0.00329 -0.00337 1.88056 A11 2.09804 0.00014 0.00000 0.00718 0.00730 2.10533 A12 1.58026 -0.00027 0.00000 -0.01437 -0.01444 1.56582 A13 1.62454 -0.00107 0.00000 0.00694 0.00705 1.63159 A14 1.84686 0.00099 0.00000 0.00507 0.00448 1.85134 A15 2.13644 0.00043 0.00000 0.00137 0.00150 2.13794 A16 2.29978 -0.00141 0.00000 -0.00607 -0.00593 2.29385 A17 1.84611 0.00147 0.00000 0.00637 0.00599 1.85211 A18 2.13882 -0.00010 0.00000 -0.00006 0.00012 2.13894 A19 2.29815 -0.00136 0.00000 -0.00624 -0.00606 2.29209 A20 1.71158 -0.00198 0.00000 -0.00466 -0.00456 1.70703 A21 1.74655 -0.00017 0.00000 -0.02295 -0.02302 1.72353 A22 1.62061 0.00107 0.00000 0.01180 0.01186 1.63247 A23 2.06808 0.00155 0.00000 0.00902 0.00893 2.07701 A24 2.11369 -0.00068 0.00000 -0.00955 -0.00976 2.10394 A25 2.02496 -0.00043 0.00000 0.00675 0.00694 2.03190 A26 2.07526 0.00075 0.00000 0.00130 0.00094 2.07620 A27 2.09726 -0.00060 0.00000 -0.00515 -0.00515 2.09211 A28 2.08808 -0.00040 0.00000 -0.00217 -0.00219 2.08588 A29 2.06562 0.00088 0.00000 0.00699 0.00669 2.07232 A30 2.08090 0.00065 0.00000 0.00467 0.00475 2.08565 A31 2.10377 -0.00129 0.00000 -0.00654 -0.00653 2.09724 A32 1.72435 -0.00076 0.00000 -0.01324 -0.01304 1.71131 A33 1.70982 0.00045 0.00000 0.00114 0.00109 1.71090 A34 1.66109 -0.00036 0.00000 -0.01225 -0.01224 1.64885 A35 2.08875 -0.00050 0.00000 -0.00638 -0.00647 2.08228 A36 2.07511 0.00073 0.00000 0.01285 0.01249 2.08759 A37 2.03531 0.00008 0.00000 0.00422 0.00431 2.03962 A38 1.93229 -0.00051 0.00000 -0.00274 -0.00266 1.92962 A39 1.87738 -0.00041 0.00000 -0.00637 -0.00621 1.87117 A40 1.96423 -0.00153 0.00000 -0.00268 -0.00306 1.96117 A41 1.85785 -0.00016 0.00000 0.00359 0.00351 1.86136 A42 1.93494 0.00132 0.00000 0.00265 0.00284 1.93778 A43 1.89263 0.00135 0.00000 0.00584 0.00584 1.89847 A44 1.95983 0.00037 0.00000 0.00403 0.00352 1.96336 A45 1.94168 -0.00024 0.00000 -0.00616 -0.00598 1.93570 A46 1.85451 -0.00079 0.00000 0.00583 0.00583 1.86034 A47 1.94689 -0.00041 0.00000 -0.00847 -0.00832 1.93857 A48 1.88476 0.00130 0.00000 0.01106 0.01112 1.89588 A49 1.87055 -0.00023 0.00000 -0.00537 -0.00539 1.86516 D1 -0.22192 0.00116 0.00000 0.06172 0.06167 -0.16025 D2 2.90581 0.00142 0.00000 0.08609 0.08613 2.99194 D3 0.21118 -0.00100 0.00000 -0.05547 -0.05547 0.15571 D4 -2.94459 -0.00058 0.00000 -0.05147 -0.05142 -2.99601 D5 -0.00642 -0.00012 0.00000 -0.01296 -0.01294 -0.01936 D6 2.70896 0.00036 0.00000 0.00404 0.00404 2.71301 D7 -1.83771 -0.00038 0.00000 0.01147 0.01151 -1.82620 D8 -2.73308 -0.00033 0.00000 -0.00702 -0.00700 -2.74008 D9 -0.01770 0.00014 0.00000 0.00997 0.00999 -0.00771 D10 1.71882 -0.00060 0.00000 0.01740 0.01745 1.73626 D11 1.79489 -0.00103 0.00000 -0.02939 -0.02938 1.76551 D12 -1.77292 -0.00056 0.00000 -0.01239 -0.01239 -1.78531 D13 -0.03640 -0.00130 0.00000 -0.00496 -0.00493 -0.04133 D14 -2.87302 0.00001 0.00000 0.03186 0.03192 -2.84110 D15 0.28457 -0.00049 0.00000 0.02725 0.02728 0.31185 D16 -0.11451 0.00034 0.00000 0.02649 0.02652 -0.08799 D17 3.04309 -0.00016 0.00000 0.02189 0.02188 3.06496 D18 1.79161 0.00084 0.00000 0.04496 0.04502 1.83664 D19 -1.33397 0.00034 0.00000 0.04035 0.04038 -1.29359 D20 -3.01064 -0.00100 0.00000 -0.00962 -0.00970 -3.02033 D21 -0.89940 0.00000 0.00000 -0.00774 -0.00765 -0.90704 D22 1.14375 -0.00022 0.00000 -0.00153 -0.00140 1.14235 D23 1.02202 -0.00116 0.00000 -0.00426 -0.00430 1.01773 D24 3.13326 -0.00015 0.00000 -0.00238 -0.00225 3.13101 D25 -1.10678 -0.00038 0.00000 0.00384 0.00400 -1.10277 D26 -0.90550 -0.00105 0.00000 -0.01174 -0.01181 -0.91732 D27 1.20573 -0.00004 0.00000 -0.00985 -0.00976 1.19597 D28 -3.03430 -0.00027 0.00000 -0.00364 -0.00351 -3.03782 D29 0.14336 -0.00053 0.00000 -0.04274 -0.04282 0.10054 D30 -2.98255 -0.00085 0.00000 -0.07041 -0.07043 -3.05298 D31 2.89360 -0.00022 0.00000 -0.03016 -0.03018 2.86341 D32 -0.23231 -0.00054 0.00000 -0.05783 -0.05780 -0.29011 D33 -1.77649 -0.00115 0.00000 -0.04219 -0.04223 -1.81873 D34 1.38079 -0.00147 0.00000 -0.06987 -0.06985 1.31094 D35 -0.94500 -0.00017 0.00000 -0.00152 -0.00147 -0.94647 D36 -3.07150 0.00043 0.00000 0.00829 0.00834 -3.06315 D37 1.15515 0.00035 0.00000 0.00628 0.00624 1.16138 D38 3.07618 0.00000 0.00000 0.00953 0.00951 3.08569 D39 0.94969 0.00060 0.00000 0.01934 0.01932 0.96900 D40 -1.10686 0.00051 0.00000 0.01734 0.01721 -1.08964 D41 0.97669 -0.00008 0.00000 0.00301 0.00292 0.97961 D42 -1.14981 0.00052 0.00000 0.01282 0.01273 -1.13708 D43 3.07684 0.00044 0.00000 0.01082 0.01062 3.08746 D44 -1.16159 0.00134 0.00000 0.03094 0.03083 -1.13077 D45 1.75247 0.00002 0.00000 0.00085 0.00080 1.75328 D46 -3.01396 0.00227 0.00000 0.05805 0.05808 -2.95588 D47 -0.09989 0.00095 0.00000 0.02796 0.02805 -0.07183 D48 0.55396 0.00120 0.00000 0.03984 0.03981 0.59377 D49 -2.81516 -0.00012 0.00000 0.00976 0.00978 -2.80537 D50 -0.87639 -0.00111 0.00000 -0.03920 -0.03912 -0.91551 D51 -2.89965 -0.00041 0.00000 -0.03837 -0.03835 -2.93800 D52 1.29994 -0.00091 0.00000 -0.03982 -0.03970 1.26024 D53 -2.64260 0.00068 0.00000 -0.03945 -0.03939 -2.68199 D54 1.61732 0.00138 0.00000 -0.03862 -0.03862 1.57870 D55 -0.46627 0.00088 0.00000 -0.04007 -0.03997 -0.50624 D56 0.91536 -0.00082 0.00000 -0.05788 -0.05781 0.85755 D57 -1.10791 -0.00012 0.00000 -0.05705 -0.05704 -1.16494 D58 3.09168 -0.00062 0.00000 -0.05850 -0.05839 3.03330 D59 0.02471 -0.00176 0.00000 -0.04187 -0.04187 -0.01716 D60 2.89520 -0.00094 0.00000 -0.02229 -0.02218 2.87302 D61 -2.89058 -0.00042 0.00000 -0.01154 -0.01156 -2.90214 D62 -0.02009 0.00040 0.00000 0.00804 0.00813 -0.01195 D63 1.10317 0.00099 0.00000 0.02925 0.02918 1.13235 D64 2.92622 0.00090 0.00000 0.02033 0.02045 2.94667 D65 -0.65843 0.00167 0.00000 0.04805 0.04816 -0.61026 D66 -1.76364 -0.00015 0.00000 0.00757 0.00751 -1.75613 D67 0.05941 -0.00025 0.00000 -0.00135 -0.00121 0.05820 D68 2.75795 0.00053 0.00000 0.02637 0.02650 2.78445 D69 -1.11982 0.00066 0.00000 -0.03112 -0.03115 -1.15096 D70 1.07626 0.00022 0.00000 -0.04410 -0.04414 1.03212 D71 3.10645 -0.00064 0.00000 -0.05032 -0.05030 3.05615 D72 0.67832 -0.00028 0.00000 -0.05089 -0.05097 0.62735 D73 2.87439 -0.00072 0.00000 -0.06387 -0.06396 2.81043 D74 -1.37860 -0.00157 0.00000 -0.07008 -0.07012 -1.44872 D75 -2.89299 0.00033 0.00000 -0.02675 -0.02669 -2.91968 D76 -0.69692 -0.00011 0.00000 -0.03973 -0.03968 -0.73660 D77 1.33328 -0.00097 0.00000 -0.04595 -0.04584 1.28743 D78 -0.12598 0.00015 0.00000 0.04640 0.04644 -0.07954 D79 -2.31922 0.00050 0.00000 0.05813 0.05817 -2.26105 D80 1.91290 0.00021 0.00000 0.06272 0.06272 1.97563 D81 2.04889 -0.00065 0.00000 0.04281 0.04282 2.09171 D82 -0.14435 -0.00030 0.00000 0.05455 0.05455 -0.08980 D83 -2.19541 -0.00059 0.00000 0.05913 0.05910 -2.13631 D84 -2.20068 0.00070 0.00000 0.05210 0.05220 -2.14849 D85 1.88927 0.00105 0.00000 0.06384 0.06392 1.95319 D86 -0.16180 0.00076 0.00000 0.06843 0.06848 -0.09332 Item Value Threshold Converged? Maximum Force 0.010103 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.115769 0.001800 NO RMS Displacement 0.025131 0.001200 NO Predicted change in Energy=-1.303871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.887663 -0.070045 -0.533908 2 6 0 -0.307109 0.686246 0.953296 3 1 0 0.042977 1.344384 1.713914 4 6 0 -0.255136 -0.684620 0.961087 5 1 0 0.158365 -1.304757 1.721997 6 6 0 -1.324109 -1.192428 0.072958 7 6 0 -1.405918 1.099799 0.050062 8 8 0 -1.697162 -2.300594 -0.158353 9 8 0 -1.852830 2.174861 -0.204728 10 6 0 1.329523 1.405723 -0.367702 11 6 0 0.942106 0.758214 -1.513967 12 6 0 0.958819 -0.636595 -1.540401 13 6 0 1.382101 -1.312150 -0.424515 14 1 0 1.155917 2.462272 -0.282336 15 1 0 0.415025 1.294667 -2.278112 16 1 0 0.435096 -1.156196 -2.318389 17 1 0 1.231226 -2.373609 -0.363925 18 6 0 2.422729 0.827025 0.513980 19 1 0 2.299280 1.155540 1.537055 20 1 0 3.365477 1.237263 0.167392 21 6 0 2.491235 -0.727328 0.430325 22 1 0 2.492330 -1.170236 1.417166 23 1 0 3.427036 -1.008080 -0.041795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298240 0.000000 3 H 3.283395 1.065009 0.000000 4 C 2.297359 1.371873 2.184600 0.000000 5 H 3.286313 2.184413 2.651666 1.065146 0.000000 6 C 1.394856 2.310563 3.316184 1.479644 2.220287 7 C 1.393426 1.481297 2.219802 2.310502 3.320277 8 O 2.269951 3.476956 4.451891 2.438023 2.823187 9 O 2.269180 2.438494 2.822227 3.476836 4.457008 10 C 3.543417 2.222892 2.447874 2.940470 3.617341 11 C 3.107108 2.766425 3.401653 3.105005 3.916831 12 C 3.071883 3.093705 3.918369 2.780906 3.424969 13 C 3.499449 2.957259 3.663783 2.234778 2.470850 14 H 3.967278 2.611800 2.544272 3.666075 4.382120 15 H 3.194849 3.366549 4.009634 3.854752 4.777421 16 H 3.123988 3.827452 4.760896 3.384342 4.052576 17 H 3.881078 3.669367 4.421857 2.611055 2.577701 18 C 4.525736 2.768543 2.714907 3.107401 3.336337 19 H 4.829227 2.711876 2.271088 3.200464 3.266616 20 H 5.458604 3.795939 3.666362 4.175216 4.377697 21 C 4.531722 3.178430 3.454498 2.797514 2.728392 22 H 4.919496 3.390952 3.522883 2.827083 2.357627 23 H 5.419235 4.219572 4.479784 3.829986 3.726015 6 7 8 9 10 6 C 0.000000 7 C 2.293801 0.000000 8 O 1.191933 3.419200 0.000000 9 O 3.419838 1.191809 4.478401 0.000000 10 C 3.739831 2.784018 4.789722 3.278034 0.000000 11 C 3.385124 2.841845 4.261424 3.395977 1.372328 12 C 2.850200 3.337157 3.425374 4.194482 2.384053 13 C 2.754158 3.716957 3.244953 4.761547 2.718975 14 H 4.430981 2.920585 5.553406 3.023439 1.074115 15 H 3.838979 2.962128 4.677672 3.196377 2.120921 16 H 2.968949 3.753453 3.243752 4.560494 3.341947 17 H 2.848822 4.380693 2.936502 5.497756 3.780612 18 C 4.279192 3.866285 5.216084 4.540221 1.518998 19 H 4.559109 3.992836 5.548947 4.616583 2.152003 20 H 5.282474 4.774816 6.184889 5.314912 2.111827 21 C 3.860165 4.320971 4.512690 5.262784 2.556625 22 H 4.046306 4.713636 4.616471 5.718446 3.342670 23 H 4.756105 5.273428 5.285980 6.167224 3.214378 11 12 13 14 15 11 C 0.000000 12 C 1.395160 0.000000 13 C 2.380527 1.371402 0.000000 14 H 2.113396 3.350306 3.783865 0.000000 15 H 1.072153 2.137686 3.341639 2.428033 0.000000 16 H 2.137550 1.072164 2.123181 4.214073 2.451277 17 H 3.348807 2.115543 1.073838 4.837155 4.217410 18 C 2.511882 2.916454 2.557294 2.216521 3.470641 19 H 3.362815 3.805170 3.283058 2.514957 4.257378 20 H 2.988174 3.495698 3.283845 2.566137 3.832617 21 C 2.896016 2.498058 1.517546 3.530512 3.966704 22 H 3.835839 3.373964 2.155119 4.227224 4.903675 23 H 3.385553 2.911343 2.102545 4.154418 4.401815 16 17 18 19 20 16 H 0.000000 17 H 2.436359 0.000000 18 C 3.988254 3.526252 0.000000 19 H 4.866595 4.148415 1.081592 0.000000 20 H 4.527128 4.227969 1.084985 1.737651 0.000000 21 C 3.459344 2.220066 1.558110 2.192462 2.166345 22 H 4.264596 2.492142 2.193090 2.336852 2.849627 23 H 3.762516 2.605766 2.164517 2.906175 2.255907 21 22 23 21 C 0.000000 22 H 1.081677 0.000000 23 H 1.085101 1.740270 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.995140 -0.015494 0.358153 2 6 0 0.351461 0.689394 -1.085231 3 1 0 -0.038887 1.333919 -1.837867 4 6 0 0.337721 -0.682410 -1.086160 5 1 0 -0.080178 -1.317419 -1.832257 6 6 0 1.445863 -1.156008 -0.227631 7 6 0 1.464034 1.137691 -0.216064 8 8 0 1.856388 -2.252233 -0.002989 9 8 0 1.887860 2.225992 0.021385 10 6 0 -1.265609 1.369148 0.280151 11 6 0 -0.827050 0.738107 1.417137 12 6 0 -0.803894 -0.656486 1.449482 13 6 0 -1.240329 -1.348836 0.349064 14 1 0 -1.124233 2.429715 0.185639 15 1 0 -0.293225 1.292650 2.163479 16 1 0 -0.243428 -1.157603 2.213874 17 1 0 -1.061592 -2.405946 0.288233 18 6 0 -2.367329 0.756030 -0.566993 19 1 0 -2.282918 1.083037 -1.594506 20 1 0 -3.310733 1.141435 -0.194643 21 6 0 -2.389789 -0.799219 -0.475318 22 1 0 -2.407150 -1.246629 -1.459974 23 1 0 -3.303240 -1.103741 0.024999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373088 0.8951318 0.6728837 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 824.8337286374 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001518 -0.002380 -0.002162 Ang= -0.41 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) = -605.610247683 A.U. after 14 cycles NFock= 14 Conv=0.68D-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 8 -0.000583956 -0.000102371 0.000327000 2 6 0.000404916 -0.000743243 -0.000342262 3 1 -0.000104404 -0.000020326 0.000109023 4 6 0.000657608 0.000663300 -0.000283376 5 1 -0.000238410 0.000028569 0.000165791 6 6 0.000065887 -0.000121873 -0.000334686 7 6 0.000137119 0.000283459 0.000022782 8 8 0.000180986 0.000144749 -0.000032222 9 8 0.000122642 -0.000176271 -0.000027416 10 6 -0.000128772 -0.000156125 0.000124042 11 6 0.000385711 0.000321141 0.000344405 12 6 -0.000501099 -0.000453027 0.000567464 13 6 -0.000348065 0.000258061 0.000074382 14 1 -0.000225233 -0.000033871 0.000218013 15 1 0.000193231 0.000079812 -0.000141799 16 1 0.000153195 -0.000026221 -0.000049222 17 1 0.000283464 -0.000068270 -0.000226515 18 6 -0.000055560 0.000665670 -0.000103692 19 1 0.000089549 0.000342378 0.000011072 20 1 -0.000220302 0.000032579 -0.000333652 21 6 0.000148659 -0.000517591 -0.000281565 22 1 -0.000414336 0.000004095 -0.000052691 23 1 -0.000002832 -0.000404624 0.000245122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743243 RMS 0.000292933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758949 RMS 0.000144455 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 22 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07649 0.00063 0.00415 0.01123 0.01326 Eigenvalues --- 0.01619 0.01857 0.01970 0.02207 0.02509 Eigenvalues --- 0.02935 0.03203 0.03502 0.03924 0.04308 Eigenvalues --- 0.04845 0.05077 0.05084 0.05805 0.06413 Eigenvalues --- 0.07064 0.07211 0.07487 0.07906 0.08259 Eigenvalues --- 0.09033 0.09283 0.09891 0.10816 0.10890 Eigenvalues --- 0.11280 0.12544 0.12961 0.14455 0.15441 Eigenvalues --- 0.15674 0.20340 0.21005 0.22951 0.24985 Eigenvalues --- 0.25823 0.27152 0.29400 0.29651 0.30717 Eigenvalues --- 0.35503 0.35521 0.35780 0.35795 0.35805 Eigenvalues --- 0.35817 0.35975 0.36022 0.36208 0.37063 Eigenvalues --- 0.37114 0.38930 0.43233 0.44977 0.58056 Eigenvalues --- 0.65807 1.10360 1.149821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D8 1 0.65051 0.56676 -0.17300 0.12497 -0.11417 D49 D68 R17 R12 D6 1 -0.11243 0.10803 -0.10495 -0.10099 0.09729 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07626 0.02990 -0.00023 -0.07649 2 R2 0.07709 0.03488 0.00054 0.00063 3 R3 0.00136 -0.00425 -0.00022 0.00415 4 R4 -0.00098 -0.17300 -0.00027 0.01123 5 R5 0.00021 -0.00584 -0.00007 0.01326 6 R6 -0.49579 0.65051 0.00003 0.01619 7 R7 0.00135 -0.00348 0.00012 0.01857 8 R8 -0.00149 -0.00297 -0.00008 0.01970 9 R9 -0.43511 0.56676 -0.00021 0.02207 10 R10 -0.00021 0.00744 -0.00006 0.02509 11 R11 -0.00020 0.00788 -0.00037 0.02935 12 R12 0.00703 -0.10099 -0.00001 0.03203 13 R13 0.00046 -0.00182 -0.00009 0.03502 14 R14 0.00455 -0.00432 0.00009 0.03924 15 R15 -0.10466 0.12497 0.00016 0.04308 16 R16 -0.00010 0.00312 0.00000 0.04845 17 R17 0.01140 -0.10495 -0.00010 0.05077 18 R18 -0.00010 0.00157 0.00015 0.05084 19 R19 0.00048 -0.00285 -0.00018 0.05805 20 R20 0.00658 -0.00134 0.00008 0.06413 21 R21 0.00020 -0.00002 0.00002 0.07064 22 R22 -0.00028 0.00054 -0.00001 0.07211 23 R23 -0.09986 0.02357 0.00003 0.07487 24 R24 0.00019 -0.00071 -0.00001 0.07906 25 R25 -0.00028 0.00101 -0.00005 0.08259 26 A1 0.04691 -0.03565 0.00011 0.09033 27 A2 0.06856 0.00173 0.00010 0.09283 28 A3 -0.14857 0.00563 0.00012 0.09891 29 A4 0.02695 -0.03980 -0.00010 0.10816 30 A5 0.03457 0.03281 -0.00004 0.10890 31 A6 0.00957 -0.00996 -0.00030 0.11280 32 A7 0.05277 -0.04649 0.00011 0.12544 33 A8 0.07212 -0.00094 -0.00029 0.12961 34 A9 0.03983 0.03322 -0.00005 0.14455 35 A10 0.06659 -0.01686 -0.00003 0.15441 36 A11 -0.15752 0.00764 0.00002 0.15674 37 A12 -0.00827 -0.04279 0.00014 0.20340 38 A13 0.03149 -0.03637 0.00063 0.21005 39 A14 -0.08348 -0.01085 -0.00010 0.22951 40 A15 0.07085 0.01848 -0.00007 0.24985 41 A16 0.01136 -0.00764 -0.00016 0.25823 42 A17 -0.08072 -0.01046 -0.00011 0.27152 43 A18 0.06940 0.01442 0.00015 0.29400 44 A19 0.01011 -0.00393 0.00093 0.29651 45 A20 0.01180 -0.03940 -0.00061 0.30717 46 A21 0.01920 0.00087 0.00008 0.35503 47 A22 0.01001 -0.04837 0.00008 0.35521 48 A23 0.02148 0.01540 0.00006 0.35780 49 A24 -0.06874 0.02277 0.00007 0.35795 50 A25 0.03041 -0.00355 0.00001 0.35805 51 A26 0.02411 0.01434 -0.00005 0.35817 52 A27 -0.00404 0.00182 -0.00001 0.35975 53 A28 -0.01966 -0.01903 -0.00002 0.36022 54 A29 0.02856 0.01268 -0.00021 0.36208 55 A30 -0.02094 -0.01878 -0.00002 0.37063 56 A31 -0.00749 0.00144 -0.00008 0.37114 57 A32 -0.01689 -0.01762 0.00043 0.38930 58 A33 0.07458 -0.03803 0.00044 0.43233 59 A34 -0.01538 -0.03406 -0.00010 0.44977 60 A35 0.02311 0.01366 0.00012 0.58056 61 A36 -0.07467 0.02106 -0.00008 0.65807 62 A37 0.03432 0.00148 0.00001 1.10360 63 A38 -0.00003 0.00873 -0.00031 1.14982 64 A39 -0.00131 -0.01586 0.000001000.00000 65 A40 0.02116 0.00853 0.000001000.00000 66 A41 0.00100 -0.00629 0.000001000.00000 67 A42 -0.01813 0.01185 0.000001000.00000 68 A43 -0.00318 -0.00921 0.000001000.00000 69 A44 0.02390 0.01624 0.000001000.00000 70 A45 -0.00439 0.00381 0.000001000.00000 71 A46 0.00167 -0.01232 0.000001000.00000 72 A47 -0.01725 0.01194 0.000001000.00000 73 A48 -0.00547 -0.01449 0.000001000.00000 74 A49 0.00119 -0.00812 0.000001000.00000 75 D1 -0.23632 0.05161 0.000001000.00000 76 D2 -0.12534 0.05371 0.000001000.00000 77 D3 0.23645 -0.05528 0.000001000.00000 78 D4 0.12621 -0.05301 0.000001000.00000 79 D5 0.00394 -0.00990 0.000001000.00000 80 D6 -0.15467 0.09729 0.000001000.00000 81 D7 -0.07823 0.06269 0.000001000.00000 82 D8 0.15773 -0.11417 0.000001000.00000 83 D9 -0.00088 -0.00697 0.000001000.00000 84 D10 0.07556 -0.04157 0.000001000.00000 85 D11 0.08130 -0.07080 0.000001000.00000 86 D12 -0.07731 0.03639 0.000001000.00000 87 D13 -0.00087 0.00180 0.000001000.00000 88 D14 -0.05425 -0.06049 0.000001000.00000 89 D15 0.06908 -0.06318 0.000001000.00000 90 D16 -0.13802 0.03402 0.000001000.00000 91 D17 -0.01469 0.03133 0.000001000.00000 92 D18 -0.09990 0.01276 0.000001000.00000 93 D19 0.02343 0.01006 0.000001000.00000 94 D20 0.04541 -0.01249 0.000001000.00000 95 D21 0.07576 -0.00655 0.000001000.00000 96 D22 0.11179 -0.01998 0.000001000.00000 97 D23 -0.04072 0.00332 0.000001000.00000 98 D24 -0.01037 0.00927 0.000001000.00000 99 D25 0.02566 -0.00417 0.000001000.00000 100 D26 -0.09941 -0.01237 0.000001000.00000 101 D27 -0.06906 -0.00643 0.000001000.00000 102 D28 -0.03303 -0.01987 0.000001000.00000 103 D29 0.13845 -0.02248 0.000001000.00000 104 D30 0.01403 -0.02463 0.000001000.00000 105 D31 0.05159 0.07378 0.000001000.00000 106 D32 -0.07284 0.07164 0.000001000.00000 107 D33 0.04825 0.00293 0.000001000.00000 108 D34 -0.07617 0.00079 0.000001000.00000 109 D35 0.04524 -0.00370 0.000001000.00000 110 D36 0.00670 -0.00394 0.000001000.00000 111 D37 -0.03751 0.00761 0.000001000.00000 112 D38 -0.04609 0.01903 0.000001000.00000 113 D39 -0.08464 0.01879 0.000001000.00000 114 D40 -0.12885 0.03033 0.000001000.00000 115 D41 0.11139 0.01538 0.000001000.00000 116 D42 0.07285 0.01514 0.000001000.00000 117 D43 0.02864 0.02668 0.000001000.00000 118 D44 0.03111 -0.02075 0.000001000.00000 119 D45 0.03002 -0.03604 0.000001000.00000 120 D46 -0.00484 -0.00220 0.000001000.00000 121 D47 -0.00592 -0.01749 0.000001000.00000 122 D48 0.03443 -0.09714 0.000001000.00000 123 D49 0.03334 -0.11243 0.000001000.00000 124 D50 -0.01529 -0.01428 0.000001000.00000 125 D51 -0.01572 -0.00240 0.000001000.00000 126 D52 -0.02340 0.01420 0.000001000.00000 127 D53 -0.02293 0.05761 0.000001000.00000 128 D54 -0.02335 0.06950 0.000001000.00000 129 D55 -0.03104 0.08609 0.000001000.00000 130 D56 0.01660 -0.03903 0.000001000.00000 131 D57 0.01617 -0.02714 0.000001000.00000 132 D58 0.00848 -0.01055 0.000001000.00000 133 D59 0.00354 0.00917 0.000001000.00000 134 D60 0.00306 -0.01107 0.000001000.00000 135 D61 0.00231 0.02131 0.000001000.00000 136 D62 0.00183 0.00106 0.000001000.00000 137 D63 -0.07955 0.03915 0.000001000.00000 138 D64 0.00482 -0.01270 0.000001000.00000 139 D65 -0.03323 0.08468 0.000001000.00000 140 D66 -0.07712 0.06250 0.000001000.00000 141 D67 0.00724 0.01065 0.000001000.00000 142 D68 -0.03081 0.10803 0.000001000.00000 143 D69 0.06890 -0.04827 0.000001000.00000 144 D70 0.06082 -0.01724 0.000001000.00000 145 D71 0.06092 -0.03194 0.000001000.00000 146 D72 0.02510 -0.08498 0.000001000.00000 147 D73 0.01701 -0.05395 0.000001000.00000 148 D74 0.01711 -0.06865 0.000001000.00000 149 D75 -0.01383 0.01278 0.000001000.00000 150 D76 -0.02191 0.04380 0.000001000.00000 151 D77 -0.02181 0.02910 0.000001000.00000 152 D78 0.00027 0.00145 0.000001000.00000 153 D79 0.00128 -0.02520 0.000001000.00000 154 D80 0.01312 -0.01342 0.000001000.00000 155 D81 0.00224 0.02833 0.000001000.00000 156 D82 0.00325 0.00169 0.000001000.00000 157 D83 0.01509 0.01347 0.000001000.00000 158 D84 -0.00895 0.02195 0.000001000.00000 159 D85 -0.00794 -0.00469 0.000001000.00000 160 D86 0.00390 0.00709 0.000001000.00000 RFO step: Lambda0=6.747541827D-07 Lambda=-3.35348398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05251953 RMS(Int)= 0.00137562 Iteration 2 RMS(Cart)= 0.00181752 RMS(Int)= 0.00033908 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00033907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 -0.00007 0.00000 -0.00168 -0.00156 2.63434 R2 2.63319 0.00007 0.00000 0.00385 0.00396 2.63715 R3 2.01258 0.00003 0.00000 0.00032 0.00032 2.01290 R4 2.59246 -0.00054 0.00000 -0.00369 -0.00409 2.58838 R5 2.79925 0.00001 0.00000 -0.00246 -0.00252 2.79673 R6 4.20066 -0.00027 0.00000 0.02223 0.02218 4.22284 R7 2.01283 0.00001 0.00000 0.00035 0.00035 2.01318 R8 2.79612 0.00013 0.00000 0.00383 0.00379 2.79991 R9 4.22312 -0.00038 0.00000 -0.02151 -0.02161 4.20150 R10 2.25243 -0.00018 0.00000 -0.00058 -0.00058 2.25185 R11 2.25219 -0.00020 0.00000 -0.00015 -0.00015 2.25205 R12 2.59332 -0.00030 0.00000 -0.00860 -0.00858 2.58475 R13 2.02978 0.00002 0.00000 -0.00018 -0.00018 2.02961 R14 2.87049 -0.00049 0.00000 -0.00522 -0.00515 2.86534 R15 2.63647 0.00036 0.00000 0.00092 0.00100 2.63747 R16 2.02608 0.00005 0.00000 0.00023 0.00023 2.02631 R17 2.59157 -0.00043 0.00000 0.00394 0.00400 2.59557 R18 2.02610 -0.00003 0.00000 0.00015 0.00015 2.02625 R19 2.02926 0.00001 0.00000 0.00064 0.00064 2.02990 R20 2.86775 -0.00030 0.00000 -0.00181 -0.00176 2.86598 R21 2.04391 0.00010 0.00000 0.00108 0.00108 2.04499 R22 2.05032 -0.00007 0.00000 -0.00056 -0.00056 2.04976 R23 2.94440 0.00076 0.00000 0.01140 0.01156 2.95596 R24 2.04407 -0.00005 0.00000 -0.00011 -0.00011 2.04396 R25 2.05054 0.00000 0.00000 -0.00019 -0.00019 2.05035 A1 1.93214 -0.00020 0.00000 -0.00093 -0.00085 1.93129 A2 2.21555 0.00001 0.00000 -0.00120 -0.00136 2.21419 A3 2.10226 -0.00008 0.00000 0.00136 0.00139 2.10365 A4 1.55318 0.00000 0.00000 0.00798 0.00838 1.56156 A5 1.88656 0.00004 0.00000 0.00323 0.00337 1.88993 A6 1.87435 0.00006 0.00000 0.00626 0.00528 1.87963 A7 1.66436 0.00000 0.00000 -0.02517 -0.02469 1.63967 A8 2.21498 -0.00001 0.00000 0.00052 0.00038 2.21536 A9 1.88827 0.00003 0.00000 -0.00179 -0.00171 1.88656 A10 1.88056 0.00016 0.00000 -0.00251 -0.00359 1.87697 A11 2.10533 -0.00005 0.00000 -0.00489 -0.00491 2.10042 A12 1.56582 -0.00001 0.00000 -0.00734 -0.00691 1.55891 A13 1.63159 -0.00010 0.00000 0.02749 0.02804 1.65963 A14 1.85134 0.00008 0.00000 0.00133 0.00115 1.85249 A15 2.13794 0.00002 0.00000 0.00102 0.00107 2.13901 A16 2.29385 -0.00010 0.00000 -0.00221 -0.00216 2.29169 A17 1.85211 0.00009 0.00000 -0.00109 -0.00128 1.85083 A18 2.13894 -0.00006 0.00000 -0.00118 -0.00110 2.13784 A19 2.29209 -0.00003 0.00000 0.00235 0.00243 2.29451 A20 1.70703 -0.00002 0.00000 0.00557 0.00562 1.71265 A21 1.72353 0.00003 0.00000 -0.00733 -0.00709 1.71645 A22 1.63247 -0.00003 0.00000 0.00479 0.00446 1.63693 A23 2.07701 0.00007 0.00000 0.00245 0.00251 2.07953 A24 2.10394 -0.00001 0.00000 -0.00767 -0.00814 2.09580 A25 2.03190 -0.00006 0.00000 0.00386 0.00430 2.03620 A26 2.07620 0.00006 0.00000 -0.00050 -0.00089 2.07530 A27 2.09211 -0.00004 0.00000 0.00339 0.00358 2.09569 A28 2.08588 -0.00003 0.00000 -0.00078 -0.00062 2.08526 A29 2.07232 -0.00001 0.00000 0.00240 0.00204 2.07436 A30 2.08565 0.00003 0.00000 0.00078 0.00095 2.08659 A31 2.09724 0.00001 0.00000 -0.00116 -0.00103 2.09622 A32 1.71131 -0.00002 0.00000 -0.00402 -0.00385 1.70746 A33 1.71090 0.00014 0.00000 0.01164 0.01192 1.72282 A34 1.64885 -0.00008 0.00000 -0.00713 -0.00767 1.64118 A35 2.08228 0.00000 0.00000 -0.00262 -0.00261 2.07967 A36 2.08759 0.00005 0.00000 0.01167 0.01127 2.09887 A37 2.03962 -0.00007 0.00000 -0.00919 -0.00874 2.03088 A38 1.92962 -0.00014 0.00000 -0.00058 -0.00006 1.92956 A39 1.87117 -0.00012 0.00000 -0.01036 -0.00990 1.86127 A40 1.96117 -0.00005 0.00000 0.00245 0.00083 1.96200 A41 1.86136 0.00001 0.00000 0.00361 0.00335 1.86470 A42 1.93778 0.00015 0.00000 0.00298 0.00339 1.94117 A43 1.89847 0.00015 0.00000 0.00152 0.00204 1.90051 A44 1.96336 -0.00008 0.00000 -0.00057 -0.00222 1.96113 A45 1.93570 -0.00011 0.00000 -0.00838 -0.00785 1.92785 A46 1.86034 -0.00009 0.00000 0.00329 0.00374 1.86407 A47 1.93857 0.00008 0.00000 -0.00046 -0.00012 1.93845 A48 1.89588 0.00023 0.00000 0.00882 0.00940 1.90528 A49 1.86516 -0.00003 0.00000 -0.00217 -0.00242 1.86274 D1 -0.16025 0.00020 0.00000 0.00763 0.00784 -0.15241 D2 2.99194 0.00007 0.00000 -0.00400 -0.00371 2.98823 D3 0.15571 -0.00017 0.00000 0.00041 0.00018 0.15589 D4 -2.99601 -0.00009 0.00000 0.00835 0.00802 -2.98799 D5 -0.01936 0.00003 0.00000 0.04024 0.04024 0.02088 D6 2.71301 -0.00005 0.00000 0.02289 0.02304 2.73605 D7 -1.82620 -0.00008 0.00000 0.05201 0.05240 -1.77380 D8 -2.74008 0.00013 0.00000 0.03113 0.03099 -2.70909 D9 -0.00771 0.00005 0.00000 0.01379 0.01379 0.00608 D10 1.73626 0.00001 0.00000 0.04291 0.04315 1.77941 D11 1.76551 0.00009 0.00000 0.05561 0.05528 1.82079 D12 -1.78531 0.00001 0.00000 0.03826 0.03808 -1.74723 D13 -0.04133 -0.00003 0.00000 0.06739 0.06744 0.02611 D14 -2.84110 0.00012 0.00000 -0.01674 -0.01672 -2.85783 D15 0.31185 0.00004 0.00000 -0.02562 -0.02551 0.28634 D16 -0.08799 0.00006 0.00000 -0.00911 -0.00900 -0.09699 D17 3.06496 -0.00003 0.00000 -0.01799 -0.01779 3.04718 D18 1.83664 0.00013 0.00000 -0.01131 -0.01202 1.82462 D19 -1.29359 0.00004 0.00000 -0.02019 -0.02080 -1.31439 D20 -3.02033 -0.00006 0.00000 -0.05628 -0.05634 -3.07667 D21 -0.90704 0.00002 0.00000 -0.05411 -0.05406 -0.96110 D22 1.14235 -0.00005 0.00000 -0.05027 -0.04982 1.09253 D23 1.01773 -0.00008 0.00000 -0.05951 -0.05943 0.95829 D24 3.13101 0.00000 0.00000 -0.05734 -0.05715 3.07386 D25 -1.10277 -0.00007 0.00000 -0.05350 -0.05292 -1.15569 D26 -0.91732 -0.00014 0.00000 -0.05500 -0.05502 -0.97234 D27 1.19597 -0.00006 0.00000 -0.05283 -0.05274 1.14323 D28 -3.03782 -0.00012 0.00000 -0.04899 -0.04851 -3.08632 D29 0.10054 -0.00013 0.00000 -0.01325 -0.01338 0.08716 D30 -3.05298 0.00001 0.00000 -0.00014 -0.00039 -3.05337 D31 2.86341 -0.00020 0.00000 -0.02786 -0.02783 2.83558 D32 -0.29011 -0.00005 0.00000 -0.01475 -0.01483 -0.30494 D33 -1.81873 -0.00027 0.00000 -0.02046 -0.01976 -1.83848 D34 1.31094 -0.00012 0.00000 -0.00735 -0.00676 1.30418 D35 -0.94647 0.00003 0.00000 -0.05695 -0.05705 -1.00351 D36 -3.06315 0.00000 0.00000 -0.05614 -0.05635 -3.11951 D37 1.16138 0.00007 0.00000 -0.04720 -0.04776 1.11363 D38 3.08569 0.00001 0.00000 -0.05389 -0.05380 3.03189 D39 0.96900 -0.00003 0.00000 -0.05307 -0.05311 0.91590 D40 -1.08964 0.00004 0.00000 -0.04414 -0.04451 -1.13416 D41 0.97961 0.00006 0.00000 -0.04931 -0.04927 0.93034 D42 -1.13708 0.00003 0.00000 -0.04850 -0.04858 -1.18565 D43 3.08746 0.00009 0.00000 -0.03957 -0.03998 3.04748 D44 -1.13077 0.00019 0.00000 0.00527 0.00559 -1.12518 D45 1.75328 0.00016 0.00000 0.01433 0.01466 1.76793 D46 -2.95588 0.00014 0.00000 0.00981 0.00979 -2.94609 D47 -0.07183 0.00012 0.00000 0.01887 0.01886 -0.05297 D48 0.59377 0.00014 0.00000 0.01263 0.01240 0.60617 D49 -2.80537 0.00012 0.00000 0.02169 0.02147 -2.78390 D50 -0.91551 -0.00018 0.00000 -0.07555 -0.07562 -0.99113 D51 -2.93800 -0.00005 0.00000 -0.07367 -0.07398 -3.01199 D52 1.26024 -0.00013 0.00000 -0.07028 -0.07061 1.18963 D53 -2.68199 -0.00014 0.00000 -0.08367 -0.08344 -2.76543 D54 1.57870 -0.00001 0.00000 -0.08179 -0.08180 1.49690 D55 -0.50624 -0.00009 0.00000 -0.07839 -0.07842 -0.58467 D56 0.85755 -0.00017 0.00000 -0.08069 -0.08059 0.77697 D57 -1.16494 -0.00004 0.00000 -0.07881 -0.07895 -1.24389 D58 3.03330 -0.00012 0.00000 -0.07542 -0.07557 2.95773 D59 -0.01716 -0.00010 0.00000 0.02066 0.02072 0.00356 D60 2.87302 0.00000 0.00000 0.02934 0.02940 2.90243 D61 -2.90214 -0.00007 0.00000 0.01101 0.01108 -2.89106 D62 -0.01195 0.00003 0.00000 0.01969 0.01976 0.00780 D63 1.13235 -0.00006 0.00000 0.00301 0.00266 1.13501 D64 2.94667 0.00009 0.00000 0.01355 0.01364 2.96031 D65 -0.61026 0.00003 0.00000 0.01098 0.01135 -0.59891 D66 -1.75613 -0.00017 0.00000 -0.00603 -0.00636 -1.76248 D67 0.05820 -0.00001 0.00000 0.00452 0.00462 0.06282 D68 2.78445 -0.00007 0.00000 0.00194 0.00233 2.78678 D69 -1.15096 0.00003 0.00000 -0.07232 -0.07192 -1.22288 D70 1.03212 -0.00001 0.00000 -0.07984 -0.07974 0.95237 D71 3.05615 -0.00015 0.00000 -0.08489 -0.08456 2.97159 D72 0.62735 -0.00004 0.00000 -0.07894 -0.07885 0.54850 D73 2.81043 -0.00007 0.00000 -0.08646 -0.08668 2.72375 D74 -1.44872 -0.00022 0.00000 -0.09151 -0.09149 -1.54021 D75 -2.91968 -0.00008 0.00000 -0.08008 -0.07982 -2.99950 D76 -0.73660 -0.00011 0.00000 -0.08760 -0.08765 -0.82425 D77 1.28743 -0.00026 0.00000 -0.09264 -0.09246 1.19497 D78 -0.07954 0.00007 0.00000 0.10193 0.10190 0.02237 D79 -2.26105 0.00021 0.00000 0.11380 0.11401 -2.14704 D80 1.97563 0.00006 0.00000 0.11135 0.11130 2.08693 D81 2.09171 -0.00004 0.00000 0.10526 0.10504 2.19675 D82 -0.08980 0.00011 0.00000 0.11713 0.11715 0.02734 D83 -2.13631 -0.00004 0.00000 0.11468 0.11443 -2.02188 D84 -2.14849 0.00015 0.00000 0.11230 0.11235 -2.03614 D85 1.95319 0.00030 0.00000 0.12417 0.12446 2.07764 D86 -0.09332 0.00015 0.00000 0.12172 0.12174 0.02842 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.221035 0.001800 NO RMS Displacement 0.052524 0.001200 NO Predicted change in Energy=-2.090402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.894643 -0.024910 -0.528222 2 6 0 -0.293657 0.650801 0.975002 3 1 0 0.082413 1.276631 1.750576 4 6 0 -0.263006 -0.718014 0.936126 5 1 0 0.125517 -1.371045 1.682803 6 6 0 -1.339286 -1.176706 0.026998 7 6 0 -1.393594 1.115640 0.100726 8 8 0 -1.728184 -2.270326 -0.242683 9 8 0 -1.835846 2.203899 -0.100099 10 6 0 1.312049 1.405006 -0.383844 11 6 0 0.929915 0.745393 -1.519508 12 6 0 0.976849 -0.649390 -1.537724 13 6 0 1.401377 -1.313019 -0.412592 14 1 0 1.109500 2.456103 -0.296139 15 1 0 0.391832 1.265293 -2.287587 16 1 0 0.480756 -1.185034 -2.323015 17 1 0 1.282145 -2.379139 -0.357566 18 6 0 2.435289 0.854627 0.473188 19 1 0 2.369768 1.243408 1.480973 20 1 0 3.361015 1.230515 0.050945 21 6 0 2.475845 -0.709074 0.471085 22 1 0 2.403004 -1.101211 1.476482 23 1 0 3.430256 -1.040093 0.075172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.297700 0.000000 3 H 3.285678 1.065179 0.000000 4 C 2.299337 1.369710 2.182029 0.000000 5 H 3.283559 2.182785 2.648894 1.065329 0.000000 6 C 1.394032 2.309077 3.318254 1.481651 2.219258 7 C 1.395522 1.479965 2.219576 2.310500 3.315760 8 O 2.269611 3.474710 4.453341 2.438444 2.820002 9 O 2.270316 2.438504 2.822152 3.476372 4.450383 10 C 3.514027 2.234632 2.466624 2.954714 3.658600 11 C 3.090978 2.780046 3.419638 3.097541 3.921883 12 C 3.107175 3.101367 3.914395 2.768011 3.408423 13 C 3.540670 2.941963 3.622878 2.223341 2.453950 14 H 3.903097 2.616059 2.575870 3.671141 4.419446 15 H 3.160373 3.389982 4.050016 3.841178 4.773384 16 H 3.195261 3.853171 4.776256 3.375395 4.025839 17 H 3.957715 3.665982 4.387286 2.611603 2.552871 18 C 4.530422 2.782177 2.710320 3.157264 3.428095 19 H 4.881670 2.775072 2.303429 3.327993 3.451488 20 H 5.434470 3.813997 3.693250 4.208781 4.460888 21 C 4.535181 3.126233 3.362832 2.778066 2.725896 22 H 4.862822 3.254690 3.333827 2.747078 2.302679 23 H 5.454286 4.187642 4.402527 3.805938 3.689893 6 7 8 9 10 6 C 0.000000 7 C 2.294175 0.000000 8 O 1.191627 3.419744 0.000000 9 O 3.419242 1.191732 4.477791 0.000000 10 C 3.723387 2.763882 4.771898 3.260059 0.000000 11 C 3.351927 2.856735 4.217858 3.433860 1.367790 12 C 2.844451 3.379179 3.409071 4.256675 2.379988 13 C 2.779038 3.738147 3.277111 4.790196 2.719644 14 H 4.392980 2.867023 5.513115 2.962618 1.074022 15 H 3.783838 2.985663 4.601815 3.260159 2.119093 16 H 2.972404 3.831555 3.222585 4.668283 3.340620 17 H 2.909577 4.425279 3.014485 5.549090 3.784355 18 C 4.309620 3.855801 5.254742 4.515727 1.516275 19 H 4.661339 4.010524 5.666616 4.594510 2.149983 20 H 5.280920 4.756256 6.184015 5.289390 2.101844 21 C 3.869253 4.294101 4.541016 5.234725 2.560207 22 H 4.013906 4.606657 4.624832 5.601537 3.306376 23 H 4.771741 5.283689 5.312627 6.187571 3.267416 11 12 13 14 15 11 C 0.000000 12 C 1.395692 0.000000 13 C 2.384240 1.373517 0.000000 14 H 2.110785 3.347122 3.782200 0.000000 15 H 1.072275 2.137884 3.344021 2.428774 0.000000 16 H 2.138671 1.072243 2.124533 4.214431 2.452196 17 H 3.352145 2.116131 1.074177 4.838714 4.218948 18 C 2.499785 2.903943 2.559741 2.216823 3.459225 19 H 3.365128 3.825630 3.325461 2.493397 4.256143 20 H 2.934606 3.426684 3.244166 2.586861 3.779680 21 C 2.909955 2.507163 1.516613 3.531838 3.981395 22 H 3.815219 3.365041 2.148655 4.179692 4.879894 23 H 3.461599 2.961974 2.104460 4.212739 4.486586 16 17 18 19 20 16 H 0.000000 17 H 2.435386 0.000000 18 C 3.974818 3.532300 0.000000 19 H 4.892446 4.205473 1.082162 0.000000 20 H 4.445948 4.185473 1.084688 1.740033 0.000000 21 C 3.466110 2.213752 1.564229 2.200753 2.173028 22 H 4.258901 2.500631 2.198396 2.344860 2.896012 23 H 3.804190 2.568012 2.176773 2.883624 2.271793 21 22 23 21 C 0.000000 22 H 1.081619 0.000000 23 H 1.084998 1.738577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.998682 0.007384 0.360478 2 6 0 0.342034 0.682800 -1.081311 3 1 0 -0.070342 1.320415 -1.828305 4 6 0 0.348366 -0.686895 -1.082221 5 1 0 -0.042115 -1.328311 -1.837891 6 6 0 1.459549 -1.142452 -0.214449 7 6 0 1.451698 1.151698 -0.221616 8 8 0 1.883904 -2.232510 0.012862 9 8 0 1.870276 2.245242 0.000148 10 6 0 -1.247127 1.353731 0.339251 11 6 0 -0.818460 0.672106 1.444910 12 6 0 -0.828255 -0.723379 1.422997 13 6 0 -1.264258 -1.365409 0.289750 14 1 0 -1.074600 2.412013 0.277635 15 1 0 -0.274470 1.183916 2.214260 16 1 0 -0.298055 -1.267917 2.179350 17 1 0 -1.118534 -2.425882 0.200199 18 6 0 -2.377384 0.798232 -0.505160 19 1 0 -2.348269 1.217630 -1.502321 20 1 0 -3.301395 1.136603 -0.048808 21 6 0 -2.376786 -0.765401 -0.548336 22 1 0 -2.319784 -1.126181 -1.566416 23 1 0 -3.311579 -1.133396 -0.138502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367723 0.8934527 0.6717432 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 824.4840235384 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009595 0.000902 -0.001476 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) = -605.610282872 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 8 0.000410808 0.000066201 0.000068425 2 6 0.000294733 0.001509122 0.000004987 3 1 -0.000352548 -0.000049962 0.000030741 4 6 0.000266517 -0.000883525 -0.000620687 5 1 0.000218710 0.000100600 -0.000135205 6 6 -0.001030274 0.000246173 0.001082448 7 6 -0.000628069 -0.000770937 0.000338673 8 8 0.000526093 -0.000064620 -0.000625353 9 8 0.000534929 0.000071733 -0.000413502 10 6 0.000047697 0.001450521 0.002226173 11 6 -0.001372117 -0.001466829 -0.002455210 12 6 0.001617154 -0.001000099 0.001099459 13 6 -0.001466244 0.000549488 -0.002214480 14 1 0.000235238 0.000080683 0.000083213 15 1 -0.000158176 -0.000109540 0.000066359 16 1 -0.000188239 -0.000101635 0.000316704 17 1 -0.000405336 0.000061660 -0.000088495 18 6 0.000438658 -0.001626761 0.000388577 19 1 0.000352183 -0.000674533 -0.000218879 20 1 0.000505900 -0.000318193 0.000169832 21 6 -0.000396411 0.001777407 0.000669428 22 1 0.000308217 0.000179792 0.000229876 23 1 0.000240579 0.000973255 -0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455210 RMS 0.000827110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002735707 RMS 0.000411703 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 21 22 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07600 0.00116 0.00707 0.01137 0.01319 Eigenvalues --- 0.01612 0.01836 0.01939 0.02180 0.02481 Eigenvalues --- 0.02910 0.03220 0.03513 0.03839 0.04303 Eigenvalues --- 0.04841 0.05062 0.05106 0.05810 0.06375 Eigenvalues --- 0.07044 0.07175 0.07468 0.07947 0.08255 Eigenvalues --- 0.09060 0.09279 0.09654 0.10754 0.10919 Eigenvalues --- 0.11268 0.12577 0.12989 0.14460 0.15470 Eigenvalues --- 0.15703 0.20334 0.21093 0.22979 0.24985 Eigenvalues --- 0.25836 0.27236 0.29402 0.29614 0.30718 Eigenvalues --- 0.35499 0.35523 0.35777 0.35793 0.35806 Eigenvalues --- 0.35817 0.35975 0.36021 0.36197 0.37063 Eigenvalues --- 0.37114 0.38833 0.43229 0.44968 0.58036 Eigenvalues --- 0.65764 1.10359 1.149701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D8 1 0.64776 0.56434 -0.17380 0.12510 -0.11813 D49 D68 R17 R12 D48 1 -0.11493 0.11343 -0.10554 -0.10094 -0.09690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07682 0.02972 -0.00042 -0.07600 2 R2 0.07623 0.03506 -0.00011 0.00116 3 R3 0.00130 -0.00435 -0.00048 0.00707 4 R4 -0.00081 -0.17380 0.00054 0.01137 5 R5 -0.00053 -0.00575 -0.00002 0.01319 6 R6 -0.49651 0.64776 -0.00008 0.01612 7 R7 0.00128 -0.00349 -0.00033 0.01836 8 R8 -0.00082 -0.00343 -0.00004 0.01939 9 R9 -0.43196 0.56434 -0.00010 0.02180 10 R10 -0.00018 0.00741 0.00001 0.02481 11 R11 -0.00018 0.00782 0.00054 0.02910 12 R12 0.00765 -0.10094 0.00009 0.03220 13 R13 0.00045 -0.00187 0.00024 0.03513 14 R14 0.00262 -0.00368 -0.00036 0.03839 15 R15 -0.10471 0.12510 -0.00052 0.04303 16 R16 -0.00010 0.00316 0.00003 0.04841 17 R17 0.01008 -0.10554 -0.00009 0.05062 18 R18 -0.00010 0.00153 0.00044 0.05106 19 R19 0.00044 -0.00290 0.00053 0.05810 20 R20 0.00840 -0.00187 -0.00055 0.06375 21 R21 0.00015 -0.00020 0.00010 0.07044 22 R22 -0.00024 0.00071 -0.00003 0.07175 23 R23 -0.10062 0.02256 -0.00008 0.07468 24 R24 0.00019 -0.00058 0.00026 0.07947 25 R25 -0.00027 0.00102 0.00009 0.08255 26 A1 0.04706 -0.03581 -0.00034 0.09060 27 A2 0.06768 0.00252 -0.00086 0.09279 28 A3 -0.14855 0.00519 -0.00074 0.09654 29 A4 0.02631 -0.04060 0.00038 0.10754 30 A5 0.03649 0.03175 0.00013 0.10919 31 A6 0.00984 -0.01085 0.00023 0.11268 32 A7 0.05093 -0.04460 -0.00021 0.12577 33 A8 0.07337 -0.00164 0.00011 0.12989 34 A9 0.03786 0.03457 -0.00009 0.14460 35 A10 0.06650 -0.01589 0.00007 0.15470 36 A11 -0.15791 0.00955 -0.00024 0.15703 37 A12 -0.00847 -0.04411 -0.00115 0.20334 38 A13 0.03208 -0.03875 -0.00186 0.21093 39 A14 -0.08200 -0.01173 0.00091 0.22979 40 A15 0.07062 0.01923 0.00015 0.24985 41 A16 0.01149 -0.00749 0.00044 0.25836 42 A17 -0.08144 -0.00978 0.00215 0.27236 43 A18 0.07023 0.01448 -0.00011 0.29402 44 A19 0.01094 -0.00470 -0.00066 0.29614 45 A20 0.01178 -0.04049 0.00012 0.30718 46 A21 0.01963 -0.00006 -0.00021 0.35499 47 A22 0.00815 -0.04749 -0.00047 0.35523 48 A23 0.02064 0.01583 -0.00015 0.35777 49 A24 -0.06785 0.02349 -0.00007 0.35793 50 A25 0.03095 -0.00403 -0.00021 0.35806 51 A26 0.02500 0.01342 0.00019 0.35817 52 A27 -0.00467 0.00171 -0.00033 0.35975 53 A28 -0.02023 -0.01852 0.00006 0.36021 54 A29 0.02791 0.01338 -0.00013 0.36197 55 A30 -0.02086 -0.01938 -0.00007 0.37063 56 A31 -0.00707 0.00045 0.00002 0.37114 57 A32 -0.01742 -0.01582 -0.00174 0.38833 58 A33 0.07367 -0.04042 0.00000 0.43229 59 A34 -0.01396 -0.03596 0.00290 0.44968 60 A35 0.02405 0.01368 -0.00003 0.58036 61 A36 -0.07568 0.02028 0.00019 0.65764 62 A37 0.03433 0.00324 0.00006 1.10359 63 A38 -0.00035 0.00826 0.00001 1.14970 64 A39 0.00040 -0.01545 0.000001000.00000 65 A40 0.01960 0.01157 0.000001000.00000 66 A41 0.00060 -0.00696 0.000001000.00000 67 A42 -0.01726 0.01041 0.000001000.00000 68 A43 -0.00322 -0.01037 0.000001000.00000 69 A44 0.02584 0.01325 0.000001000.00000 70 A45 -0.00376 0.00514 0.000001000.00000 71 A46 -0.00010 -0.01060 0.000001000.00000 72 A47 -0.01815 0.01318 0.000001000.00000 73 A48 -0.00602 -0.01493 0.000001000.00000 74 A49 0.00165 -0.00859 0.000001000.00000 75 D1 -0.23787 0.05114 0.000001000.00000 76 D2 -0.12546 0.05796 0.000001000.00000 77 D3 0.23664 -0.05602 0.000001000.00000 78 D4 0.12708 -0.05551 0.000001000.00000 79 D5 0.00397 -0.01348 0.000001000.00000 80 D6 -0.15427 0.09641 0.000001000.00000 81 D7 -0.07703 0.06008 0.000001000.00000 82 D8 0.15681 -0.11813 0.000001000.00000 83 D9 -0.00143 -0.00824 0.000001000.00000 84 D10 0.07581 -0.04457 0.000001000.00000 85 D11 0.08174 -0.07606 0.000001000.00000 86 D12 -0.07650 0.03383 0.000001000.00000 87 D13 0.00074 -0.00250 0.000001000.00000 88 D14 -0.05264 -0.06018 0.000001000.00000 89 D15 0.07059 -0.06079 0.000001000.00000 90 D16 -0.13740 0.03531 0.000001000.00000 91 D17 -0.01416 0.03470 0.000001000.00000 92 D18 -0.10056 0.01304 0.000001000.00000 93 D19 0.02268 0.01243 0.000001000.00000 94 D20 0.04931 -0.01447 0.000001000.00000 95 D21 0.07889 -0.00842 0.000001000.00000 96 D22 0.11513 -0.02206 0.000001000.00000 97 D23 -0.03663 0.00180 0.000001000.00000 98 D24 -0.00705 0.00784 0.000001000.00000 99 D25 0.02919 -0.00580 0.000001000.00000 100 D26 -0.09617 -0.01363 0.000001000.00000 101 D27 -0.06659 -0.00759 0.000001000.00000 102 D28 -0.03035 -0.02123 0.000001000.00000 103 D29 0.14054 -0.02160 0.000001000.00000 104 D30 0.01438 -0.02928 0.000001000.00000 105 D31 0.05729 0.07590 0.000001000.00000 106 D32 -0.06888 0.06822 0.000001000.00000 107 D33 0.04871 0.00278 0.000001000.00000 108 D34 -0.07745 -0.00490 0.000001000.00000 109 D35 0.04832 -0.00540 0.000001000.00000 110 D36 0.00912 -0.00525 0.000001000.00000 111 D37 -0.03484 0.00539 0.000001000.00000 112 D38 -0.04312 0.01763 0.000001000.00000 113 D39 -0.08232 0.01778 0.000001000.00000 114 D40 -0.12628 0.02842 0.000001000.00000 115 D41 0.11511 0.01378 0.000001000.00000 116 D42 0.07591 0.01392 0.000001000.00000 117 D43 0.03196 0.02456 0.000001000.00000 118 D44 0.03208 -0.02177 0.000001000.00000 119 D45 0.02971 -0.03979 0.000001000.00000 120 D46 -0.00430 -0.00151 0.000001000.00000 121 D47 -0.00667 -0.01953 0.000001000.00000 122 D48 0.03270 -0.09690 0.000001000.00000 123 D49 0.03032 -0.11493 0.000001000.00000 124 D50 -0.01178 -0.01238 0.000001000.00000 125 D51 -0.01254 0.00029 0.000001000.00000 126 D52 -0.02010 0.01623 0.000001000.00000 127 D53 -0.01780 0.05936 0.000001000.00000 128 D54 -0.01856 0.07203 0.000001000.00000 129 D55 -0.02612 0.08798 0.000001000.00000 130 D56 0.01992 -0.03808 0.000001000.00000 131 D57 0.01915 -0.02541 0.000001000.00000 132 D58 0.01159 -0.00946 0.000001000.00000 133 D59 0.00201 0.00868 0.000001000.00000 134 D60 0.00096 -0.01667 0.000001000.00000 135 D61 0.00216 0.02370 0.000001000.00000 136 D62 0.00112 -0.00165 0.000001000.00000 137 D63 -0.07877 0.03771 0.000001000.00000 138 D64 0.00444 -0.01578 0.000001000.00000 139 D65 -0.03378 0.08513 0.000001000.00000 140 D66 -0.07580 0.06601 0.000001000.00000 141 D67 0.00742 0.01253 0.000001000.00000 142 D68 -0.03081 0.11343 0.000001000.00000 143 D69 0.07200 -0.04666 0.000001000.00000 144 D70 0.06445 -0.01574 0.000001000.00000 145 D71 0.06442 -0.02919 0.000001000.00000 146 D72 0.02864 -0.08328 0.000001000.00000 147 D73 0.02109 -0.05236 0.000001000.00000 148 D74 0.02105 -0.06582 0.000001000.00000 149 D75 -0.00998 0.01717 0.000001000.00000 150 D76 -0.01753 0.04810 0.000001000.00000 151 D77 -0.01757 0.03464 0.000001000.00000 152 D78 -0.00238 -0.00010 0.000001000.00000 153 D79 -0.00293 -0.02679 0.000001000.00000 154 D80 0.00948 -0.01490 0.000001000.00000 155 D81 -0.00129 0.02754 0.000001000.00000 156 D82 -0.00184 0.00085 0.000001000.00000 157 D83 0.01057 0.01274 0.000001000.00000 158 D84 -0.01268 0.01876 0.000001000.00000 159 D85 -0.01323 -0.00793 0.000001000.00000 160 D86 -0.00082 0.00396 0.000001000.00000 RFO step: Lambda0=2.371382510D-06 Lambda=-2.00894285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01228736 RMS(Int)= 0.00006869 Iteration 2 RMS(Cart)= 0.00008930 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 -0.00014 0.00000 -0.00080 -0.00080 2.63354 R2 2.63715 -0.00018 0.00000 -0.00177 -0.00178 2.63537 R3 2.01290 -0.00013 0.00000 -0.00039 -0.00039 2.01251 R4 2.58838 0.00062 0.00000 0.00214 0.00212 2.59050 R5 2.79673 -0.00022 0.00000 0.00017 0.00016 2.79689 R6 4.22284 -0.00023 0.00000 -0.00651 -0.00651 4.21633 R7 2.01318 -0.00008 0.00000 -0.00042 -0.00042 2.01276 R8 2.79991 -0.00015 0.00000 -0.00169 -0.00168 2.79823 R9 4.20150 -0.00021 0.00000 0.00304 0.00303 4.20454 R10 2.25185 0.00003 0.00000 0.00036 0.00036 2.25221 R11 2.25205 -0.00006 0.00000 0.00021 0.00021 2.25225 R12 2.58475 0.00274 0.00000 0.00766 0.00767 2.59241 R13 2.02961 0.00004 0.00000 -0.00003 -0.00003 2.02958 R14 2.86534 0.00091 0.00000 0.00297 0.00297 2.86831 R15 2.63747 -0.00022 0.00000 -0.00128 -0.00126 2.63622 R16 2.02631 -0.00002 0.00000 -0.00015 -0.00015 2.02615 R17 2.59557 -0.00191 0.00000 -0.00520 -0.00518 2.59039 R18 2.02625 -0.00009 0.00000 -0.00013 -0.00013 2.02612 R19 2.02990 -0.00002 0.00000 -0.00022 -0.00022 2.02969 R20 2.86598 0.00132 0.00000 0.00255 0.00255 2.86853 R21 2.04499 -0.00047 0.00000 -0.00133 -0.00133 2.04366 R22 2.04976 0.00026 0.00000 0.00093 0.00093 2.05070 R23 2.95596 -0.00219 0.00000 -0.01090 -0.01091 2.94506 R24 2.04396 0.00013 0.00000 0.00041 0.00041 2.04437 R25 2.05035 -0.00008 0.00000 -0.00020 -0.00020 2.05015 A1 1.93129 0.00021 0.00000 0.00125 0.00125 1.93255 A2 2.21419 0.00012 0.00000 0.00205 0.00205 2.21625 A3 2.10365 0.00015 0.00000 -0.00068 -0.00068 2.10297 A4 1.56156 0.00003 0.00000 -0.00364 -0.00360 1.55796 A5 1.88993 -0.00023 0.00000 -0.00177 -0.00178 1.88815 A6 1.87963 -0.00028 0.00000 -0.00190 -0.00197 1.87766 A7 1.63967 0.00017 0.00000 0.00740 0.00743 1.64710 A8 2.21536 -0.00013 0.00000 -0.00044 -0.00044 2.21492 A9 1.88656 0.00006 0.00000 0.00108 0.00108 1.88763 A10 1.87697 0.00009 0.00000 0.00155 0.00147 1.87844 A11 2.10042 0.00009 0.00000 0.00248 0.00246 2.10288 A12 1.55891 0.00002 0.00000 -0.00255 -0.00251 1.55640 A13 1.65963 -0.00016 0.00000 -0.00640 -0.00636 1.65327 A14 1.85249 -0.00014 0.00000 -0.00034 -0.00036 1.85213 A15 2.13901 0.00007 0.00000 0.00013 0.00008 2.13909 A16 2.29169 0.00007 0.00000 0.00022 0.00018 2.29186 A17 1.85083 0.00008 0.00000 0.00114 0.00111 1.85194 A18 2.13784 0.00009 0.00000 0.00044 0.00043 2.13827 A19 2.29451 -0.00017 0.00000 -0.00160 -0.00160 2.29291 A20 1.71265 -0.00019 0.00000 -0.00479 -0.00482 1.70783 A21 1.71645 -0.00006 0.00000 0.00041 0.00043 1.71688 A22 1.63693 0.00021 0.00000 0.00445 0.00445 1.64138 A23 2.07953 0.00020 0.00000 0.00074 0.00075 2.08027 A24 2.09580 -0.00030 0.00000 -0.00033 -0.00033 2.09547 A25 2.03620 0.00012 0.00000 -0.00038 -0.00039 2.03581 A26 2.07530 -0.00052 0.00000 -0.00141 -0.00142 2.07388 A27 2.09569 0.00032 0.00000 -0.00022 -0.00021 2.09548 A28 2.08526 0.00021 0.00000 0.00134 0.00134 2.08660 A29 2.07436 0.00033 0.00000 0.00059 0.00057 2.07493 A30 2.08659 0.00004 0.00000 -0.00050 -0.00053 2.08606 A31 2.09622 -0.00040 0.00000 -0.00277 -0.00279 2.09342 A32 1.70746 0.00037 0.00000 0.00331 0.00330 1.71076 A33 1.72282 -0.00007 0.00000 -0.00564 -0.00560 1.71722 A34 1.64118 -0.00032 0.00000 -0.00233 -0.00235 1.63883 A35 2.07967 -0.00040 0.00000 -0.00115 -0.00115 2.07852 A36 2.09887 0.00015 0.00000 -0.00116 -0.00115 2.09771 A37 2.03088 0.00026 0.00000 0.00416 0.00415 2.03503 A38 1.92956 0.00034 0.00000 0.00250 0.00251 1.93207 A39 1.86127 0.00051 0.00000 0.00449 0.00449 1.86577 A40 1.96200 -0.00020 0.00000 0.00105 0.00104 1.96304 A41 1.86470 -0.00005 0.00000 -0.00152 -0.00154 1.86317 A42 1.94117 -0.00024 0.00000 -0.00439 -0.00440 1.93677 A43 1.90051 -0.00033 0.00000 -0.00197 -0.00196 1.89855 A44 1.96113 0.00060 0.00000 0.00163 0.00162 1.96276 A45 1.92785 0.00017 0.00000 0.00317 0.00317 1.93103 A46 1.86407 0.00017 0.00000 0.00272 0.00272 1.86680 A47 1.93845 -0.00039 0.00000 -0.00002 -0.00004 1.93842 A48 1.90528 -0.00074 0.00000 -0.00835 -0.00833 1.89695 A49 1.86274 0.00017 0.00000 0.00068 0.00066 1.86340 D1 -0.15241 -0.00016 0.00000 0.00552 0.00554 -0.14687 D2 2.98823 0.00032 0.00000 0.02026 0.02029 3.00852 D3 0.15589 0.00008 0.00000 -0.00910 -0.00913 0.14676 D4 -2.98799 -0.00024 0.00000 -0.01784 -0.01788 -3.00588 D5 0.02088 -0.00010 0.00000 -0.01613 -0.01613 0.00475 D6 2.73605 -0.00002 0.00000 -0.00766 -0.00765 2.72840 D7 -1.77380 -0.00014 0.00000 -0.01380 -0.01378 -1.78758 D8 -2.70909 -0.00024 0.00000 -0.01474 -0.01475 -2.72384 D9 0.00608 -0.00016 0.00000 -0.00627 -0.00626 -0.00019 D10 1.77941 -0.00028 0.00000 -0.01241 -0.01239 1.76702 D11 1.82079 -0.00024 0.00000 -0.02160 -0.02162 1.79917 D12 -1.74723 -0.00016 0.00000 -0.01313 -0.01314 -1.76036 D13 0.02611 -0.00028 0.00000 -0.01927 -0.01927 0.00684 D14 -2.85783 -0.00005 0.00000 0.01005 0.01005 -2.84778 D15 0.28634 0.00031 0.00000 0.01988 0.01988 0.30623 D16 -0.09699 0.00008 0.00000 0.00955 0.00956 -0.08743 D17 3.04718 0.00044 0.00000 0.01938 0.01939 3.06657 D18 1.82462 -0.00020 0.00000 0.00996 0.00990 1.83452 D19 -1.31439 0.00016 0.00000 0.01979 0.01974 -1.29465 D20 -3.07667 -0.00006 0.00000 0.01816 0.01816 -3.05851 D21 -0.96110 0.00009 0.00000 0.01780 0.01781 -0.94329 D22 1.09253 0.00024 0.00000 0.01837 0.01837 1.11090 D23 0.95829 -0.00014 0.00000 0.01788 0.01786 0.97615 D24 3.07386 0.00001 0.00000 0.01752 0.01751 3.09137 D25 -1.15569 0.00016 0.00000 0.01809 0.01808 -1.13761 D26 -0.97234 0.00010 0.00000 0.01743 0.01742 -0.95492 D27 1.14323 0.00024 0.00000 0.01707 0.01707 1.16030 D28 -3.08632 0.00040 0.00000 0.01763 0.01764 -3.06869 D29 0.08716 0.00018 0.00000 0.00066 0.00065 0.08781 D30 -3.05337 -0.00035 0.00000 -0.01588 -0.01590 -3.06927 D31 2.83558 0.00019 0.00000 0.00766 0.00768 2.84326 D32 -0.30494 -0.00034 0.00000 -0.00888 -0.00888 -0.31382 D33 -1.83848 0.00013 0.00000 0.00120 0.00126 -1.83722 D34 1.30418 -0.00040 0.00000 -0.01534 -0.01529 1.28889 D35 -1.00351 -0.00034 0.00000 0.01585 0.01585 -0.98766 D36 -3.11951 0.00000 0.00000 0.01761 0.01762 -3.10189 D37 1.11363 -0.00019 0.00000 0.01473 0.01474 1.12836 D38 3.03189 -0.00023 0.00000 0.01696 0.01697 3.04886 D39 0.91590 0.00011 0.00000 0.01872 0.01873 0.93463 D40 -1.13416 -0.00008 0.00000 0.01584 0.01585 -1.11830 D41 0.93034 -0.00032 0.00000 0.01496 0.01496 0.94529 D42 -1.18565 0.00002 0.00000 0.01672 0.01672 -1.16893 D43 3.04748 -0.00017 0.00000 0.01384 0.01384 3.06132 D44 -1.12518 -0.00025 0.00000 -0.00889 -0.00887 -1.13405 D45 1.76793 -0.00019 0.00000 -0.01001 -0.01000 1.75793 D46 -2.94609 -0.00012 0.00000 -0.00665 -0.00664 -2.95273 D47 -0.05297 -0.00006 0.00000 -0.00778 -0.00778 -0.06075 D48 0.60617 -0.00019 0.00000 -0.00663 -0.00663 0.59954 D49 -2.78390 -0.00013 0.00000 -0.00776 -0.00776 -2.79166 D50 -0.99113 0.00020 0.00000 0.00844 0.00841 -0.98272 D51 -3.01199 -0.00019 0.00000 0.00643 0.00641 -3.00558 D52 1.18963 -0.00001 0.00000 0.00537 0.00533 1.19496 D53 -2.76543 0.00035 0.00000 0.01141 0.01142 -2.75401 D54 1.49690 -0.00004 0.00000 0.00941 0.00942 1.50631 D55 -0.58467 0.00014 0.00000 0.00834 0.00834 -0.57633 D56 0.77697 0.00027 0.00000 0.01117 0.01118 0.78814 D57 -1.24389 -0.00013 0.00000 0.00917 0.00917 -1.23472 D58 2.95773 0.00005 0.00000 0.00810 0.00809 2.96582 D59 0.00356 0.00018 0.00000 0.00477 0.00477 0.00834 D60 2.90243 -0.00003 0.00000 -0.00788 -0.00790 2.89453 D61 -2.89106 0.00010 0.00000 0.00611 0.00612 -2.88494 D62 0.00780 -0.00010 0.00000 -0.00654 -0.00655 0.00126 D63 1.13501 -0.00007 0.00000 -0.00643 -0.00646 1.12856 D64 2.96031 -0.00004 0.00000 -0.01139 -0.01138 2.94893 D65 -0.59891 0.00005 0.00000 -0.00543 -0.00543 -0.60434 D66 -1.76248 0.00008 0.00000 0.00597 0.00594 -1.75654 D67 0.06282 0.00011 0.00000 0.00101 0.00102 0.06384 D68 2.78678 0.00019 0.00000 0.00697 0.00697 2.79375 D69 -1.22288 -0.00018 0.00000 0.00591 0.00594 -1.21694 D70 0.95237 -0.00012 0.00000 0.00949 0.00951 0.96188 D71 2.97159 0.00027 0.00000 0.01345 0.01347 2.98507 D72 0.54850 0.00009 0.00000 0.00815 0.00816 0.55666 D73 2.72375 0.00015 0.00000 0.01174 0.01173 2.73548 D74 -1.54021 0.00054 0.00000 0.01570 0.01569 -1.52452 D75 -2.99950 0.00002 0.00000 0.01276 0.01279 -2.98672 D76 -0.82425 0.00008 0.00000 0.01635 0.01636 -0.80789 D77 1.19497 0.00046 0.00000 0.02031 0.02032 1.21529 D78 0.02237 0.00025 0.00000 -0.00771 -0.00772 0.01465 D79 -2.14704 -0.00013 0.00000 -0.01309 -0.01308 -2.16012 D80 2.08693 0.00035 0.00000 -0.00878 -0.00878 2.07815 D81 2.19675 0.00036 0.00000 -0.00699 -0.00701 2.18974 D82 0.02734 -0.00002 0.00000 -0.01237 -0.01237 0.01497 D83 -2.02188 0.00046 0.00000 -0.00806 -0.00807 -2.02995 D84 -2.03614 -0.00005 0.00000 -0.01264 -0.01264 -2.04878 D85 2.07764 -0.00043 0.00000 -0.01801 -0.01800 2.05964 D86 0.02842 0.00005 0.00000 -0.01371 -0.01371 0.01471 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.067587 0.001800 NO RMS Displacement 0.012285 0.001200 NO Predicted change in Energy=-1.007995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.898755 -0.039266 -0.524086 2 6 0 -0.298715 0.659586 0.969978 3 1 0 0.069523 1.294656 1.741504 4 6 0 -0.260838 -0.710426 0.941323 5 1 0 0.139600 -1.354969 1.688759 6 6 0 -1.335951 -1.182913 0.039359 7 6 0 -1.398462 1.109772 0.087691 8 8 0 -1.709702 -2.281784 -0.231237 9 8 0 -1.834569 2.196197 -0.135864 10 6 0 1.316079 1.406773 -0.376253 11 6 0 0.928026 0.750345 -1.516639 12 6 0 0.973882 -0.643750 -1.538877 13 6 0 1.395472 -1.310363 -0.417756 14 1 0 1.120954 2.458989 -0.285401 15 1 0 0.387013 1.273920 -2.280036 16 1 0 0.468442 -1.176602 -2.320003 17 1 0 1.265011 -2.375082 -0.363296 18 6 0 2.437095 0.846000 0.479733 19 1 0 2.370265 1.222117 1.491474 20 1 0 3.367565 1.222183 0.067019 21 6 0 2.475432 -0.711917 0.465280 22 1 0 2.412620 -1.111710 1.468568 23 1 0 3.429327 -1.032400 0.059857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.297988 0.000000 3 H 3.284260 1.064972 0.000000 4 C 2.297967 1.370834 2.183982 0.000000 5 H 3.283695 2.183391 2.651076 1.065104 0.000000 6 C 1.393610 2.310133 3.318283 1.480761 2.219770 7 C 1.394580 1.480048 2.219067 2.309978 3.317228 8 O 2.269447 3.476414 4.455140 2.437883 2.822285 9 O 2.269830 2.437808 2.821852 3.476408 4.453916 10 C 3.528178 2.231185 2.459952 2.950458 3.643569 11 C 3.098279 2.774237 3.413033 3.096582 3.915167 12 C 3.106002 3.100410 3.916143 2.771348 3.408737 13 C 3.532552 2.945636 3.634098 2.224946 2.452877 14 H 3.926435 2.613292 2.563109 3.668705 4.405297 15 H 3.167421 3.377902 4.034106 3.838554 4.766928 16 H 3.181584 3.845009 4.770963 3.374229 4.026180 17 H 3.935900 3.664979 4.396175 2.607936 2.553059 18 C 4.537725 2.785633 2.720066 3.148709 3.403600 19 H 4.886523 2.777023 2.315425 3.310602 3.414111 20 H 5.447457 3.817520 3.699491 4.202938 4.437511 21 C 4.534845 3.135543 3.382821 2.777371 2.714134 22 H 4.869165 3.276800 3.369747 2.754341 2.296579 23 H 5.451217 4.193976 4.419435 3.807619 3.685060 6 7 8 9 10 6 C 0.000000 7 C 2.294047 0.000000 8 O 1.191817 3.420707 0.000000 9 O 3.420191 1.191841 4.480736 0.000000 10 C 3.729942 2.769871 4.773032 3.256924 0.000000 11 C 3.359197 2.848791 4.219439 3.410125 1.371847 12 C 2.849009 3.368765 3.405099 4.233336 2.381898 13 C 2.772340 3.730764 3.258919 4.775833 2.718613 14 H 4.405146 2.882194 5.521819 2.970949 1.074005 15 H 3.792654 2.970017 4.608343 3.222343 2.122546 16 H 2.970263 3.809177 3.213826 4.631425 3.342227 17 H 2.889360 4.409273 2.979104 5.527722 3.782222 18 C 4.306542 3.864554 5.242561 4.522069 1.517846 19 H 4.650683 4.023249 5.647228 4.612775 2.152629 20 H 5.282832 4.767398 6.176194 5.296420 2.106931 21 C 3.863921 4.297462 4.523821 5.233986 2.557562 22 H 4.012418 4.622353 4.609984 5.617389 3.308855 23 H 4.767698 5.281782 5.296726 6.178247 3.256620 11 12 13 14 15 11 C 0.000000 12 C 1.395026 0.000000 13 C 2.381715 1.370775 0.000000 14 H 2.114860 3.349600 3.781652 0.000000 15 H 1.072195 2.138034 3.341197 2.433439 0.000000 16 H 2.137694 1.072175 2.120335 4.216978 2.452201 17 H 3.348440 2.112879 1.074063 4.836845 4.214260 18 C 2.504384 2.904331 2.557415 2.217970 3.464430 19 H 3.369179 3.822875 3.317957 2.499584 4.261486 20 H 2.946516 3.433704 3.246220 2.588658 3.794079 21 C 2.908725 2.505183 1.517960 3.528850 3.980176 22 H 3.818734 3.366553 2.152271 4.182667 4.883272 23 H 3.452539 2.955708 2.107592 4.199713 4.477710 16 17 18 19 20 16 H 0.000000 17 H 2.428905 0.000000 18 C 3.975555 3.529851 0.000000 19 H 4.888573 4.195426 1.081457 0.000000 20 H 4.456115 4.188820 1.085182 1.738873 0.000000 21 C 3.464353 2.217605 1.558456 2.191945 2.166854 22 H 4.258792 2.503766 2.193405 2.334323 2.885015 23 H 3.801496 2.581882 2.165458 2.872975 2.255440 21 22 23 21 C 0.000000 22 H 1.081835 0.000000 23 H 1.084893 1.739094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.004485 0.002846 0.349682 2 6 0 0.343392 0.685005 -1.084256 3 1 0 -0.064525 1.324549 -1.831753 4 6 0 0.345242 -0.685827 -1.083251 5 1 0 -0.057848 -1.326519 -1.832570 6 6 0 1.458561 -1.145045 -0.221686 7 6 0 1.454578 1.148997 -0.223723 8 8 0 1.870896 -2.237857 0.015321 9 8 0 1.865860 2.242874 0.010294 10 6 0 -1.252998 1.357862 0.321799 11 6 0 -0.814179 0.690121 1.436934 12 6 0 -0.819800 -0.704882 1.431244 13 6 0 -1.254031 -1.360718 0.308593 14 1 0 -1.090478 2.416903 0.247599 15 1 0 -0.266742 1.213670 2.195755 16 1 0 -0.277420 -1.238491 2.186654 17 1 0 -1.095009 -2.419900 0.228236 18 6 0 -2.381550 0.782207 -0.514172 19 1 0 -2.354236 1.180393 -1.519285 20 1 0 -3.310200 1.122901 -0.067904 21 6 0 -2.375229 -0.776142 -0.531282 22 1 0 -2.329669 -1.153669 -1.544082 23 1 0 -3.307722 -1.132212 -0.106236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372079 0.8949427 0.6724247 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 824.7585314144 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002683 -0.000813 -0.000177 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) = -605.610357821 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 8 -0.000253445 0.000202701 0.000021899 2 6 0.000712097 0.000206457 -0.000226332 3 1 -0.000102516 -0.000048915 0.000228624 4 6 0.000428628 -0.000136237 0.000127171 5 1 -0.000201965 0.000022649 0.000118818 6 6 0.000449238 -0.000210538 -0.000384659 7 6 -0.000118966 0.000080883 -0.000328350 8 8 -0.000198792 0.000134031 0.000158834 9 8 -0.000019241 -0.000186980 0.000071367 10 6 -0.000600775 -0.000277785 -0.000178702 11 6 0.000611316 0.000717962 0.000409361 12 6 -0.000718646 0.000014534 -0.000502379 13 6 0.000129719 -0.000475773 0.000816629 14 1 -0.000012915 -0.000016662 -0.000043002 15 1 0.000084705 0.000016740 0.000003675 16 1 0.000052587 0.000030214 -0.000113391 17 1 0.000109135 -0.000009573 0.000059238 18 6 -0.000105559 0.000562779 0.000017363 19 1 -0.000135197 0.000301685 0.000078716 20 1 -0.000236854 0.000094459 -0.000057770 21 6 0.000160633 -0.000640743 -0.000045700 22 1 0.000055481 -0.000074957 -0.000149431 23 1 -0.000088666 -0.000306932 -0.000081976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816629 RMS 0.000295608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980419 RMS 0.000154400 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 21 22 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07511 -0.00067 0.00598 0.01186 0.01321 Eigenvalues --- 0.01609 0.01815 0.01931 0.02169 0.02480 Eigenvalues --- 0.03033 0.03216 0.03511 0.03783 0.04337 Eigenvalues --- 0.04844 0.05063 0.05126 0.05824 0.06414 Eigenvalues --- 0.07054 0.07175 0.07468 0.07936 0.08265 Eigenvalues --- 0.09071 0.09280 0.09607 0.10785 0.10907 Eigenvalues --- 0.11309 0.12586 0.12973 0.14455 0.15449 Eigenvalues --- 0.15684 0.20386 0.21196 0.23012 0.24981 Eigenvalues --- 0.25844 0.27373 0.29409 0.29629 0.30755 Eigenvalues --- 0.35499 0.35530 0.35776 0.35793 0.35807 Eigenvalues --- 0.35819 0.35979 0.36021 0.36217 0.37062 Eigenvalues --- 0.37114 0.38932 0.43222 0.45136 0.58050 Eigenvalues --- 0.65736 1.10359 1.149711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D68 1 0.64801 0.56285 -0.17434 0.12627 0.11599 D49 D8 R17 R12 D6 1 -0.11510 -0.11469 -0.10565 -0.10208 0.09965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07671 0.03020 -0.00047 -0.07511 2 R2 0.07654 0.03558 -0.00016 -0.00067 3 R3 0.00129 -0.00425 0.00003 0.00598 4 R4 -0.00117 -0.17434 -0.00009 0.01186 5 R5 -0.00034 -0.00600 0.00000 0.01321 6 R6 -0.49556 0.64801 -0.00007 0.01609 7 R7 0.00128 -0.00338 -0.00002 0.01815 8 R8 -0.00102 -0.00264 -0.00001 0.01931 9 R9 -0.43168 0.56285 0.00004 0.02169 10 R10 -0.00019 0.00721 0.00009 0.02480 11 R11 -0.00019 0.00761 -0.00025 0.03033 12 R12 0.00700 -0.10208 0.00003 0.03216 13 R13 0.00044 -0.00189 -0.00007 0.03511 14 R14 0.00286 -0.00468 -0.00009 0.03783 15 R15 -0.10443 0.12627 -0.00021 0.04337 16 R16 -0.00009 0.00323 -0.00001 0.04844 17 R17 0.01041 -0.10565 0.00000 0.05063 18 R18 -0.00009 0.00150 -0.00017 0.05126 19 R19 0.00044 -0.00290 -0.00016 0.05824 20 R20 0.00778 -0.00166 0.00025 0.06414 21 R21 0.00020 0.00005 -0.00007 0.07054 22 R22 -0.00028 0.00043 0.00005 0.07175 23 R23 -0.10039 0.02532 -0.00004 0.07468 24 R24 0.00017 -0.00067 0.00004 0.07936 25 R25 -0.00025 0.00113 -0.00001 0.08265 26 A1 0.04816 -0.03673 0.00031 0.09071 27 A2 0.06813 0.00040 0.00006 0.09280 28 A3 -0.14880 0.00649 0.00020 0.09607 29 A4 0.02628 -0.03692 -0.00016 0.10785 30 A5 0.03642 0.03229 -0.00010 0.10907 31 A6 0.00972 -0.00923 -0.00032 0.11309 32 A7 0.05100 -0.04962 0.00008 0.12586 33 A8 0.07361 -0.00220 -0.00003 0.12973 34 A9 0.03875 0.03398 -0.00004 0.14455 35 A10 0.06659 -0.01704 0.00007 0.15449 36 A11 -0.15816 0.00992 0.00008 0.15684 37 A12 -0.00850 -0.04515 0.00038 0.20386 38 A13 0.03130 -0.03609 0.00078 0.21196 39 A14 -0.08237 -0.01158 -0.00052 0.23012 40 A15 0.07011 0.01890 0.00004 0.24981 41 A16 0.01059 -0.00736 -0.00023 0.25844 42 A17 -0.08112 -0.01028 -0.00085 0.27373 43 A18 0.06964 0.01452 0.00004 0.29409 44 A19 0.01017 -0.00420 0.00007 0.29629 45 A20 0.01188 -0.03639 0.00023 0.30755 46 A21 0.01933 -0.00089 0.00003 0.35499 47 A22 0.00804 -0.05178 0.00022 0.35530 48 A23 0.02105 0.01521 0.00009 0.35776 49 A24 -0.06793 0.02359 -0.00001 0.35793 50 A25 0.03072 -0.00313 0.00008 0.35807 51 A26 0.02487 0.01380 -0.00016 0.35819 52 A27 -0.00456 0.00098 0.00007 0.35979 53 A28 -0.02021 -0.01953 -0.00003 0.36021 54 A29 0.02816 0.01299 0.00000 0.36217 55 A30 -0.02098 -0.01913 -0.00006 0.37062 56 A31 -0.00710 0.00112 0.00002 0.37114 57 A32 -0.01785 -0.01859 0.00082 0.38932 58 A33 0.07392 -0.04035 0.00022 0.43222 59 A34 -0.01412 -0.03412 -0.00048 0.45136 60 A35 0.02412 0.01452 -0.00019 0.58050 61 A36 -0.07548 0.02112 0.00002 0.65736 62 A37 0.03449 0.00146 0.00006 1.10359 63 A38 -0.00039 0.00762 -0.00021 1.14971 64 A39 -0.00010 -0.01533 0.000001000.00000 65 A40 0.02011 0.01001 0.000001000.00000 66 A41 0.00068 -0.00685 0.000001000.00000 67 A42 -0.01741 0.01190 0.000001000.00000 68 A43 -0.00324 -0.00977 0.000001000.00000 69 A44 0.02544 0.01412 0.000001000.00000 70 A45 -0.00387 0.00448 0.000001000.00000 71 A46 0.00017 -0.01164 0.000001000.00000 72 A47 -0.01804 0.01255 0.000001000.00000 73 A48 -0.00570 -0.01289 0.000001000.00000 74 A49 0.00146 -0.00932 0.000001000.00000 75 D1 -0.23861 0.04739 0.000001000.00000 76 D2 -0.12644 0.04980 0.000001000.00000 77 D3 0.23799 -0.04986 0.000001000.00000 78 D4 0.12775 -0.04637 0.000001000.00000 79 D5 0.00396 -0.01054 0.000001000.00000 80 D6 -0.15373 0.09965 0.000001000.00000 81 D7 -0.07706 0.06560 0.000001000.00000 82 D8 0.15642 -0.11469 0.000001000.00000 83 D9 -0.00127 -0.00450 0.000001000.00000 84 D10 0.07541 -0.03854 0.000001000.00000 85 D11 0.08137 -0.06786 0.000001000.00000 86 D12 -0.07632 0.04233 0.000001000.00000 87 D13 0.00035 0.00828 0.000001000.00000 88 D14 -0.05474 -0.06451 0.000001000.00000 89 D15 0.06870 -0.06859 0.000001000.00000 90 D16 -0.13852 0.02935 0.000001000.00000 91 D17 -0.01507 0.02527 0.000001000.00000 92 D18 -0.10148 0.00722 0.000001000.00000 93 D19 0.02196 0.00314 0.000001000.00000 94 D20 0.04825 -0.02417 0.000001000.00000 95 D21 0.07804 -0.01785 0.000001000.00000 96 D22 0.11413 -0.03172 0.000001000.00000 97 D23 -0.03779 -0.00775 0.000001000.00000 98 D24 -0.00800 -0.00144 0.000001000.00000 99 D25 0.02809 -0.01530 0.000001000.00000 100 D26 -0.09738 -0.02215 0.000001000.00000 101 D27 -0.06759 -0.01583 0.000001000.00000 102 D28 -0.03150 -0.02970 0.000001000.00000 103 D29 0.14065 -0.02184 0.000001000.00000 104 D30 0.01532 -0.02425 0.000001000.00000 105 D31 0.05662 0.07599 0.000001000.00000 106 D32 -0.06871 0.07358 0.000001000.00000 107 D33 0.04918 0.00305 0.000001000.00000 108 D34 -0.07614 0.00063 0.000001000.00000 109 D35 0.04747 -0.01399 0.000001000.00000 110 D36 0.00817 -0.01410 0.000001000.00000 111 D37 -0.03563 -0.00248 0.000001000.00000 112 D38 -0.04408 0.01027 0.000001000.00000 113 D39 -0.08337 0.01016 0.000001000.00000 114 D40 -0.12718 0.02177 0.000001000.00000 115 D41 0.11445 0.00542 0.000001000.00000 116 D42 0.07515 0.00531 0.000001000.00000 117 D43 0.03135 0.01693 0.000001000.00000 118 D44 0.03192 -0.01328 0.000001000.00000 119 D45 0.02953 -0.03743 0.000001000.00000 120 D46 -0.00413 0.00570 0.000001000.00000 121 D47 -0.00652 -0.01845 0.000001000.00000 122 D48 0.03269 -0.09095 0.000001000.00000 123 D49 0.03030 -0.11510 0.000001000.00000 124 D50 -0.01227 -0.01150 0.000001000.00000 125 D51 -0.01282 0.00138 0.000001000.00000 126 D52 -0.02045 0.01746 0.000001000.00000 127 D53 -0.01816 0.05796 0.000001000.00000 128 D54 -0.01870 0.07084 0.000001000.00000 129 D55 -0.02633 0.08692 0.000001000.00000 130 D56 0.01919 -0.04030 0.000001000.00000 131 D57 0.01864 -0.02742 0.000001000.00000 132 D58 0.01101 -0.01134 0.000001000.00000 133 D59 0.00188 0.00095 0.000001000.00000 134 D60 0.00119 -0.02072 0.000001000.00000 135 D61 0.00202 0.02202 0.000001000.00000 136 D62 0.00134 0.00035 0.000001000.00000 137 D63 -0.07864 0.04455 0.000001000.00000 138 D64 0.00461 -0.01022 0.000001000.00000 139 D65 -0.03307 0.09122 0.000001000.00000 140 D66 -0.07591 0.06933 0.000001000.00000 141 D67 0.00734 0.01455 0.000001000.00000 142 D68 -0.03034 0.11599 0.000001000.00000 143 D69 0.07169 -0.04627 0.000001000.00000 144 D70 0.06400 -0.01579 0.000001000.00000 145 D71 0.06381 -0.03114 0.000001000.00000 146 D72 0.02790 -0.08481 0.000001000.00000 147 D73 0.02021 -0.05433 0.000001000.00000 148 D74 0.02002 -0.06968 0.000001000.00000 149 D75 -0.01040 0.01703 0.000001000.00000 150 D76 -0.01809 0.04750 0.000001000.00000 151 D77 -0.01829 0.03216 0.000001000.00000 152 D78 -0.00232 -0.00095 0.000001000.00000 153 D79 -0.00252 -0.02713 0.000001000.00000 154 D80 0.00959 -0.01522 0.000001000.00000 155 D81 -0.00108 0.02573 0.000001000.00000 156 D82 -0.00128 -0.00045 0.000001000.00000 157 D83 0.01083 0.01146 0.000001000.00000 158 D84 -0.01230 0.01837 0.000001000.00000 159 D85 -0.01250 -0.00781 0.000001000.00000 160 D86 -0.00039 0.00410 0.000001000.00000 RFO step: Lambda0=2.964135491D-06 Lambda=-7.00763334D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07684363 RMS(Int)= 0.00251800 Iteration 2 RMS(Cart)= 0.00350993 RMS(Int)= 0.00072997 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00072996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 0.00017 0.00000 0.00478 0.00504 2.63858 R2 2.63537 -0.00010 0.00000 -0.00687 -0.00666 2.62871 R3 2.01251 0.00010 0.00000 0.00151 0.00151 2.01402 R4 2.59050 0.00015 0.00000 0.00359 0.00272 2.59322 R5 2.79689 0.00026 0.00000 0.00945 0.00932 2.80620 R6 4.21633 -0.00039 0.00000 -0.02455 -0.02488 4.19145 R7 2.01276 -0.00001 0.00000 -0.00099 -0.00099 2.01176 R8 2.79823 0.00012 0.00000 -0.00287 -0.00292 2.79531 R9 4.20454 -0.00024 0.00000 0.04913 0.04911 4.25364 R10 2.25221 -0.00010 0.00000 0.00085 0.00085 2.25306 R11 2.25225 -0.00018 0.00000 0.00012 0.00012 2.25237 R12 2.59241 -0.00055 0.00000 -0.00460 -0.00451 2.58790 R13 2.02958 -0.00002 0.00000 0.00024 0.00024 2.02982 R14 2.86831 -0.00021 0.00000 -0.00010 -0.00001 2.86831 R15 2.63622 0.00043 0.00000 0.00658 0.00676 2.64298 R16 2.02615 -0.00004 0.00000 -0.00021 -0.00021 2.02595 R17 2.59039 0.00081 0.00000 0.01322 0.01333 2.60371 R18 2.02612 0.00004 0.00000 0.00055 0.00055 2.02667 R19 2.02969 0.00000 0.00000 -0.00057 -0.00057 2.02911 R20 2.86853 -0.00020 0.00000 -0.00534 -0.00510 2.86343 R21 2.04366 0.00019 0.00000 0.00286 0.00286 2.04652 R22 2.05070 -0.00015 0.00000 -0.00238 -0.00238 2.04831 R23 2.94506 0.00098 0.00000 0.02266 0.02303 2.96809 R24 2.04437 -0.00011 0.00000 -0.00232 -0.00232 2.04205 R25 2.05015 0.00004 0.00000 0.00105 0.00105 2.05120 A1 1.93255 -0.00004 0.00000 0.00174 0.00179 1.93434 A2 2.21625 -0.00007 0.00000 -0.00420 -0.00444 2.21180 A3 2.10297 0.00005 0.00000 0.00063 0.00060 2.10356 A4 1.55796 0.00008 0.00000 -0.01304 -0.01210 1.54587 A5 1.88815 -0.00003 0.00000 -0.00379 -0.00356 1.88459 A6 1.87766 0.00013 0.00000 -0.00008 -0.00270 1.87496 A7 1.64710 -0.00012 0.00000 0.03571 0.03698 1.68408 A8 2.21492 0.00002 0.00000 -0.00432 -0.00477 2.21015 A9 1.88763 -0.00007 0.00000 0.00200 0.00219 1.88983 A10 1.87844 0.00004 0.00000 0.00381 0.00146 1.87990 A11 2.10288 0.00003 0.00000 0.00948 0.00970 2.11257 A12 1.55640 0.00007 0.00000 0.02054 0.02160 1.57800 A13 1.65327 -0.00007 0.00000 -0.04624 -0.04515 1.60812 A14 1.85213 0.00008 0.00000 0.00071 0.00035 1.85247 A15 2.13909 -0.00014 0.00000 -0.00417 -0.00401 2.13508 A16 2.29186 0.00006 0.00000 0.00358 0.00375 2.29561 A17 1.85194 0.00007 0.00000 0.00272 0.00226 1.85420 A18 2.13827 -0.00008 0.00000 0.00045 0.00066 2.13893 A19 2.29291 0.00001 0.00000 -0.00311 -0.00288 2.29003 A20 1.70783 0.00011 0.00000 -0.00789 -0.00773 1.70010 A21 1.71688 0.00007 0.00000 0.00583 0.00655 1.72343 A22 1.64138 -0.00012 0.00000 -0.00988 -0.01096 1.63042 A23 2.08027 -0.00007 0.00000 -0.00209 -0.00205 2.07822 A24 2.09547 0.00004 0.00000 0.01380 0.01292 2.10839 A25 2.03581 0.00001 0.00000 -0.00681 -0.00595 2.02986 A26 2.07388 0.00018 0.00000 0.00674 0.00586 2.07974 A27 2.09548 -0.00012 0.00000 -0.00760 -0.00726 2.08822 A28 2.08660 -0.00008 0.00000 -0.00253 -0.00217 2.08443 A29 2.07493 -0.00014 0.00000 -0.00093 -0.00173 2.07320 A30 2.08606 -0.00001 0.00000 -0.00363 -0.00337 2.08269 A31 2.09342 0.00016 0.00000 0.00673 0.00716 2.10058 A32 1.71076 -0.00010 0.00000 -0.00112 -0.00119 1.70956 A33 1.71722 0.00009 0.00000 -0.01462 -0.01401 1.70321 A34 1.63883 0.00001 0.00000 0.00308 0.00233 1.64116 A35 2.07852 0.00011 0.00000 0.00810 0.00812 2.08664 A36 2.09771 -0.00007 0.00000 -0.01244 -0.01324 2.08447 A37 2.03503 -0.00004 0.00000 0.00925 0.01007 2.04510 A38 1.93207 -0.00014 0.00000 -0.00694 -0.00583 1.92623 A39 1.86577 -0.00023 0.00000 -0.00642 -0.00561 1.86015 A40 1.96304 0.00011 0.00000 0.00373 0.00054 1.96358 A41 1.86317 0.00003 0.00000 -0.00293 -0.00347 1.85970 A42 1.93677 0.00012 0.00000 0.01204 0.01276 1.94953 A43 1.89855 0.00010 0.00000 -0.00047 0.00067 1.89922 A44 1.96276 -0.00017 0.00000 -0.00154 -0.00465 1.95811 A45 1.93103 -0.00002 0.00000 0.00441 0.00536 1.93638 A46 1.86680 -0.00010 0.00000 -0.01356 -0.01256 1.85424 A47 1.93842 0.00009 0.00000 0.00138 0.00238 1.94079 A48 1.89695 0.00028 0.00000 0.01025 0.01103 1.90797 A49 1.86340 -0.00007 0.00000 -0.00136 -0.00186 1.86154 D1 -0.14687 0.00006 0.00000 0.01445 0.01495 -0.13192 D2 3.00852 -0.00012 0.00000 0.00651 0.00728 3.01580 D3 0.14676 -0.00003 0.00000 -0.02536 -0.02590 0.12087 D4 -3.00588 0.00005 0.00000 -0.02063 -0.02137 -3.02725 D5 0.00475 0.00000 0.00000 -0.05818 -0.05811 -0.05337 D6 2.72840 -0.00005 0.00000 -0.03728 -0.03689 2.69150 D7 -1.78758 -0.00014 0.00000 -0.08687 -0.08603 -1.87361 D8 -2.72384 0.00010 0.00000 -0.03935 -0.03970 -2.76354 D9 -0.00019 0.00005 0.00000 -0.01846 -0.01848 -0.01867 D10 1.76702 -0.00004 0.00000 -0.06805 -0.06762 1.69940 D11 1.79917 0.00020 0.00000 -0.07789 -0.07874 1.72043 D12 -1.76036 0.00014 0.00000 -0.05699 -0.05752 -1.81788 D13 0.00684 0.00006 0.00000 -0.10658 -0.10666 -0.09982 D14 -2.84778 0.00011 0.00000 0.04552 0.04561 -2.80217 D15 0.30623 0.00002 0.00000 0.04017 0.04050 0.34673 D16 -0.08743 -0.00002 0.00000 0.02689 0.02723 -0.06021 D17 3.06657 -0.00011 0.00000 0.02154 0.02212 3.08869 D18 1.83452 0.00007 0.00000 0.03953 0.03772 1.87225 D19 -1.29465 -0.00002 0.00000 0.03418 0.03261 -1.26204 D20 -3.05851 0.00000 0.00000 0.08443 0.08430 -2.97421 D21 -0.94329 -0.00002 0.00000 0.08170 0.08180 -0.86149 D22 1.11090 -0.00003 0.00000 0.07363 0.07448 1.18538 D23 0.97615 0.00001 0.00000 0.09413 0.09437 1.07053 D24 3.09137 -0.00001 0.00000 0.09140 0.09188 -3.09994 D25 -1.13761 -0.00002 0.00000 0.08334 0.08455 -1.05306 D26 -0.95492 0.00006 0.00000 0.08508 0.08496 -0.86996 D27 1.16030 0.00004 0.00000 0.08235 0.08246 1.24276 D28 -3.06869 0.00003 0.00000 0.07429 0.07514 -2.99354 D29 0.08781 -0.00007 0.00000 0.00296 0.00276 0.09057 D30 -3.06927 0.00013 0.00000 0.01178 0.01133 -3.05794 D31 2.84326 -0.00012 0.00000 0.01851 0.01859 2.86185 D32 -0.31382 0.00008 0.00000 0.02732 0.02716 -0.28665 D33 -1.83722 -0.00008 0.00000 0.01604 0.01758 -1.81964 D34 1.28889 0.00012 0.00000 0.02486 0.02615 1.31504 D35 -0.98766 0.00014 0.00000 0.09734 0.09694 -0.89072 D36 -3.10189 0.00002 0.00000 0.09290 0.09229 -3.00960 D37 1.12836 0.00005 0.00000 0.08506 0.08368 1.21204 D38 3.04886 0.00007 0.00000 0.09295 0.09296 -3.14137 D39 0.93463 -0.00004 0.00000 0.08851 0.08830 1.02293 D40 -1.11830 -0.00001 0.00000 0.08068 0.07969 -1.03861 D41 0.94529 0.00005 0.00000 0.08311 0.08320 1.02849 D42 -1.16893 -0.00007 0.00000 0.07867 0.07854 -1.09039 D43 3.06132 -0.00004 0.00000 0.07084 0.06994 3.13125 D44 -1.13405 0.00020 0.00000 0.00241 0.00349 -1.13055 D45 1.75793 0.00011 0.00000 -0.01318 -0.01236 1.74557 D46 -2.95273 0.00007 0.00000 0.00095 0.00106 -2.95167 D47 -0.06075 -0.00002 0.00000 -0.01464 -0.01480 -0.07555 D48 0.59954 0.00013 0.00000 -0.01080 -0.01128 0.58826 D49 -2.79166 0.00004 0.00000 -0.02640 -0.02714 -2.81880 D50 -0.98272 -0.00011 0.00000 0.08445 0.08415 -0.89857 D51 -3.00558 0.00006 0.00000 0.09520 0.09440 -2.91119 D52 1.19496 0.00002 0.00000 0.09776 0.09686 1.29182 D53 -2.75401 -0.00018 0.00000 0.09705 0.09758 -2.65643 D54 1.50631 -0.00001 0.00000 0.10780 0.10782 1.61414 D55 -0.57633 -0.00005 0.00000 0.11035 0.11029 -0.46604 D56 0.78814 -0.00010 0.00000 0.08467 0.08483 0.87298 D57 -1.23472 0.00007 0.00000 0.09541 0.09508 -1.13964 D58 2.96582 0.00003 0.00000 0.09797 0.09755 3.06337 D59 0.00834 -0.00014 0.00000 -0.04581 -0.04596 -0.03763 D60 2.89453 -0.00006 0.00000 -0.03535 -0.03581 2.85872 D61 -2.88494 -0.00005 0.00000 -0.02955 -0.02939 -2.91433 D62 0.00126 0.00004 0.00000 -0.01908 -0.01924 -0.01798 D63 1.12856 -0.00004 0.00000 0.00277 0.00174 1.13030 D64 2.94893 0.00003 0.00000 -0.01283 -0.01325 2.93568 D65 -0.60434 0.00003 0.00000 0.00277 0.00284 -0.60150 D66 -1.75654 -0.00011 0.00000 -0.00618 -0.00693 -1.76347 D67 0.06384 -0.00004 0.00000 -0.02179 -0.02192 0.04192 D68 2.79375 -0.00004 0.00000 -0.00618 -0.00583 2.78792 D69 -1.21694 0.00015 0.00000 0.09785 0.09824 -1.11870 D70 0.96188 0.00012 0.00000 0.10189 0.10198 1.06387 D71 2.98507 -0.00003 0.00000 0.09488 0.09543 3.08050 D72 0.55666 0.00002 0.00000 0.09606 0.09575 0.65241 D73 2.73548 0.00000 0.00000 0.10010 0.09950 2.83498 D74 -1.52452 -0.00015 0.00000 0.09309 0.09295 -1.43157 D75 -2.98672 0.00005 0.00000 0.11119 0.11119 -2.87553 D76 -0.80789 0.00003 0.00000 0.11523 0.11493 -0.69296 D77 1.21529 -0.00012 0.00000 0.10822 0.10838 1.32367 D78 0.01465 -0.00011 0.00000 -0.14159 -0.14166 -0.12701 D79 -2.16012 -0.00003 0.00000 -0.14731 -0.14704 -2.30715 D80 2.07815 -0.00016 0.00000 -0.15266 -0.15292 1.92522 D81 2.18974 -0.00012 0.00000 -0.13870 -0.13909 2.05065 D82 0.01497 -0.00004 0.00000 -0.14441 -0.14447 -0.12950 D83 -2.02995 -0.00017 0.00000 -0.14976 -0.15035 -2.18030 D84 -2.04878 0.00004 0.00000 -0.13559 -0.13546 -2.18425 D85 2.05964 0.00012 0.00000 -0.14130 -0.14084 1.91879 D86 0.01471 -0.00001 0.00000 -0.14666 -0.14673 -0.13201 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.305508 0.001800 NO RMS Displacement 0.076788 0.001200 NO Predicted change in Energy=-3.043800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.899923 -0.115797 -0.516784 2 6 0 -0.315201 0.708078 0.934187 3 1 0 0.012821 1.390013 1.684677 4 6 0 -0.244460 -0.661521 0.982390 5 1 0 0.189924 -1.248264 1.757227 6 6 0 -1.307782 -1.211874 0.113750 7 6 0 -1.415350 1.077917 0.007875 8 8 0 -1.663583 -2.331939 -0.087149 9 8 0 -1.860941 2.140370 -0.297532 10 6 0 1.345962 1.414097 -0.354878 11 6 0 0.956075 0.783713 -1.506408 12 6 0 0.945987 -0.614231 -1.548161 13 6 0 1.372763 -1.314169 -0.440752 14 1 0 1.187945 2.472292 -0.259931 15 1 0 0.438266 1.337107 -2.264692 16 1 0 0.406035 -1.112579 -2.329367 17 1 0 1.195343 -2.371522 -0.381690 18 6 0 2.415497 0.811048 0.537463 19 1 0 2.268128 1.121006 1.564614 20 1 0 3.360118 1.236646 0.218969 21 6 0 2.494974 -0.752259 0.408313 22 1 0 2.517436 -1.224004 1.380249 23 1 0 3.419283 -1.024771 -0.091270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.301180 0.000000 3 H 3.282146 1.065772 0.000000 4 C 2.299107 1.372272 2.183619 0.000000 5 H 3.289539 2.181701 2.645210 1.064579 0.000000 6 C 1.396277 2.311828 3.313853 1.479215 2.223840 7 C 1.391054 1.484979 2.224577 2.312209 3.323892 8 O 2.269742 3.478931 4.450014 2.438876 2.830470 9 O 2.267130 2.440882 2.828988 3.478765 4.462166 10 C 3.592013 2.218020 2.436726 2.936992 3.589649 11 C 3.153600 2.752883 3.382359 3.118349 3.920106 12 C 3.067796 3.082393 3.916508 2.796979 3.449524 13 C 3.486022 2.971390 3.698579 2.250931 2.496910 14 H 4.037215 2.607263 2.516694 3.662777 4.348277 15 H 3.260865 3.346075 3.972571 3.873522 4.787656 16 H 3.097817 3.806016 4.746592 3.405045 4.094553 17 H 3.832390 3.673855 4.451671 2.618750 2.616781 18 C 4.537986 2.761286 2.724729 3.072749 3.268296 19 H 4.820222 2.691010 2.274464 3.135201 3.157447 20 H 5.480736 3.781387 3.657351 4.144736 4.311745 21 C 4.536078 3.210328 3.518453 2.800410 2.716403 22 H 4.933550 3.457708 3.633023 2.846533 2.357968 23 H 5.413063 4.242723 4.537528 3.835064 3.727687 6 7 8 9 10 6 C 0.000000 7 C 2.294761 0.000000 8 O 1.192266 3.420200 0.000000 9 O 3.422379 1.191902 4.481602 0.000000 10 C 3.762672 2.805255 4.812673 3.288615 0.000000 11 C 3.425249 2.829004 4.310938 3.352235 1.369458 12 C 2.863320 3.295531 3.448902 4.126832 2.387052 13 C 2.739208 3.700935 3.221845 4.734046 2.729748 14 H 4.465577 2.965324 5.589428 3.067131 1.074134 15 H 3.899100 2.944084 4.756192 3.130703 2.115947 16 H 2.985942 3.684890 3.285985 4.455245 3.341581 17 H 2.802834 4.343513 2.874331 5.450240 3.788709 18 C 4.258468 3.876477 5.187234 4.555462 1.517842 19 H 4.509376 3.999163 5.487212 4.642833 2.149591 20 H 5.272155 4.782766 6.169771 5.323810 2.101812 21 C 3.841740 4.335957 4.475987 5.276316 2.568226 22 H 4.029449 4.759103 4.567461 5.770974 3.367876 23 H 4.735208 5.273027 5.248260 6.159662 3.211888 11 12 13 14 15 11 C 0.000000 12 C 1.398604 0.000000 13 C 2.389635 1.377826 0.000000 14 H 2.111580 3.353313 3.795279 0.000000 15 H 1.072085 2.139841 3.351016 2.422753 0.000000 16 H 2.139095 1.072465 2.131213 4.212511 2.450752 17 H 3.358235 2.123888 1.073761 4.845350 4.227622 18 C 2.511587 2.922449 2.561395 2.214149 3.469619 19 H 3.356550 3.801115 3.279215 2.514306 4.249551 20 H 2.993576 3.518029 3.300223 2.544505 3.836129 21 C 2.897166 2.499240 1.515259 3.542966 3.967424 22 H 3.847280 3.378885 2.152777 4.256800 4.916079 23 H 3.367584 2.899702 2.096219 4.151719 4.380491 16 17 18 19 20 16 H 0.000000 17 H 2.449773 0.000000 18 C 3.994621 3.530208 0.000000 19 H 4.859978 4.139652 1.082973 0.000000 20 H 4.554063 4.250403 1.083920 1.736829 0.000000 21 C 3.462425 2.221522 1.570644 2.213055 2.177170 22 H 4.269858 2.483779 2.205020 2.365421 2.848417 23 H 3.754525 2.616103 2.184748 2.944737 2.283366 21 22 23 21 C 0.000000 22 H 1.080605 0.000000 23 H 1.085447 1.737352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.010336 -0.024195 0.339925 2 6 0 0.353854 0.685507 -1.091094 3 1 0 -0.021269 1.325586 -1.856243 4 6 0 0.332260 -0.686582 -1.085275 5 1 0 -0.103051 -1.318157 -1.823481 6 6 0 1.440520 -1.164413 -0.229989 7 6 0 1.466686 1.130144 -0.214130 8 8 0 1.843197 -2.262396 0.001921 9 8 0 1.881685 2.218904 0.036881 10 6 0 -1.293132 1.381374 0.221469 11 6 0 -0.846183 0.810584 1.383300 12 6 0 -0.783318 -0.583426 1.477523 13 6 0 -1.216749 -1.340702 0.411185 14 1 0 -1.177134 2.440042 0.081722 15 1 0 -0.326805 1.411191 2.103636 16 1 0 -0.202359 -1.031411 2.259812 17 1 0 -1.002297 -2.392543 0.386631 18 6 0 -2.365773 0.706268 -0.613706 19 1 0 -2.260553 0.981100 -1.655928 20 1 0 -3.315553 1.109935 -0.282264 21 6 0 -2.383675 -0.852672 -0.423153 22 1 0 -2.417630 -1.362368 -1.375394 23 1 0 -3.282038 -1.138372 0.114913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339629 0.8960773 0.6726826 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 824.3363804187 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.018160 -0.000357 -0.000062 Ang= 2.08 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) = -605.609767370 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 8 0.001028789 -0.000626047 -0.000686621 2 6 -0.000976581 -0.002582342 0.000471970 3 1 0.000061775 0.000095484 -0.000748656 4 6 -0.000903035 0.003406715 -0.001321097 5 1 -0.000238295 -0.000790043 -0.000107254 6 6 -0.000964148 -0.000327031 0.000458563 7 6 -0.000010962 0.000756321 0.001946550 8 8 0.000481254 0.000567610 0.000170358 9 8 0.000232634 -0.000337118 0.000211775 10 6 -0.000238080 -0.000769153 0.001751998 11 6 -0.000825092 -0.003002035 -0.001373515 12 6 0.002666048 -0.002804337 0.005921529 13 6 -0.004091655 0.005205422 -0.005808445 14 1 -0.000123509 0.000002645 0.000098661 15 1 0.000169113 -0.000092136 -0.000452328 16 1 0.000323067 -0.000249406 0.000443726 17 1 0.000492264 0.000012430 -0.000824727 18 6 0.001603584 -0.002792073 -0.001027444 19 1 0.000411051 -0.001661385 -0.000412464 20 1 0.001462962 -0.000909956 0.000054133 21 6 -0.000521217 0.004402552 -0.000213023 22 1 -0.000661470 0.000531737 0.000990291 23 1 0.000621504 0.001962144 0.000456020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005921529 RMS 0.001783188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008053961 RMS 0.001020453 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 22 23 25 26 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07462 0.00098 0.00328 0.01162 0.01309 Eigenvalues --- 0.01627 0.01736 0.01926 0.02185 0.02464 Eigenvalues --- 0.03111 0.03195 0.03516 0.03820 0.04354 Eigenvalues --- 0.04841 0.05070 0.05108 0.05845 0.06467 Eigenvalues --- 0.07073 0.07208 0.07469 0.07878 0.08253 Eigenvalues --- 0.09103 0.09277 0.09633 0.10827 0.10886 Eigenvalues --- 0.11385 0.12566 0.12936 0.14472 0.15435 Eigenvalues --- 0.15681 0.20478 0.21296 0.23217 0.24983 Eigenvalues --- 0.25830 0.27641 0.29425 0.29753 0.30914 Eigenvalues --- 0.35501 0.35537 0.35776 0.35793 0.35808 Eigenvalues --- 0.35828 0.35984 0.36021 0.36260 0.37063 Eigenvalues --- 0.37114 0.39094 0.43267 0.44970 0.58078 Eigenvalues --- 0.65730 1.10360 1.149801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 R17 1 0.64623 0.56357 -0.17781 0.12522 -0.11487 D49 D68 D8 D6 R12 1 -0.11417 0.11302 -0.11152 0.10258 -0.10131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07622 0.03064 0.00121 -0.07462 2 R2 0.07840 0.03479 0.00067 0.00098 3 R3 0.00106 -0.00449 0.00026 0.00328 4 R4 -0.00335 -0.17781 -0.00063 0.01162 5 R5 0.00033 -0.00684 0.00007 0.01309 6 R6 -0.49004 0.64623 0.00040 0.01627 7 R7 0.00114 -0.00313 0.00072 0.01736 8 R8 -0.00264 -0.00207 0.00006 0.01926 9 R9 -0.43076 0.56357 0.00024 0.02185 10 R10 -0.00019 0.00679 -0.00032 0.02464 11 R11 -0.00017 0.00720 0.00023 0.03111 12 R12 0.00445 -0.10131 -0.00031 0.03195 13 R13 0.00037 -0.00186 0.00020 0.03516 14 R14 0.00525 -0.00598 0.00023 0.03820 15 R15 -0.10444 0.12522 -0.00069 0.04354 16 R16 -0.00007 0.00331 -0.00008 0.04841 17 R17 0.00992 -0.11487 0.00036 0.05070 18 R18 -0.00010 0.00117 -0.00003 0.05108 19 R19 0.00040 -0.00311 0.00056 0.05845 20 R20 0.00491 0.00014 -0.00078 0.06467 21 R21 0.00007 -0.00021 0.00006 0.07073 22 R22 -0.00015 0.00084 0.00012 0.07208 23 R23 -0.10245 0.01951 -0.00025 0.07469 24 R24 0.00023 -0.00054 -0.00024 0.07878 25 R25 -0.00026 0.00113 -0.00005 0.08253 26 A1 0.05049 -0.03770 0.00177 0.09103 27 A2 0.07152 0.00029 -0.00159 0.09277 28 A3 -0.15066 0.00695 -0.00051 0.09633 29 A4 0.02473 -0.03739 0.00001 0.10827 30 A5 0.03445 0.03400 0.00106 0.10886 31 A6 0.00869 -0.00894 0.00135 0.11385 32 A7 0.05214 -0.05059 -0.00007 0.12566 33 A8 0.07336 -0.00093 -0.00007 0.12936 34 A9 0.04328 0.03289 -0.00039 0.14472 35 A10 0.06769 -0.01735 0.00031 0.15435 36 A11 -0.15959 0.00797 -0.00014 0.15681 37 A12 -0.01091 -0.04584 -0.00214 0.20478 38 A13 0.02812 -0.03449 -0.00482 0.21296 39 A14 -0.08401 -0.01103 0.00448 0.23217 40 A15 0.07157 0.01849 -0.00003 0.24983 41 A16 0.01169 -0.00746 0.00078 0.25830 42 A17 -0.07927 -0.01106 0.00721 0.27641 43 A18 0.06897 0.01508 0.00012 0.29425 44 A19 0.00950 -0.00400 0.00231 0.29753 45 A20 0.01045 -0.03407 -0.00367 0.30914 46 A21 0.01766 -0.00188 0.00008 0.35501 47 A22 0.00917 -0.05382 -0.00122 0.35537 48 A23 0.02316 0.01490 -0.00010 0.35776 49 A24 -0.06846 0.02228 0.00015 0.35793 50 A25 0.03025 -0.00235 -0.00032 0.35808 51 A26 0.02381 0.01528 0.00110 0.35828 52 A27 -0.00380 0.00124 -0.00082 0.35984 53 A28 -0.01994 -0.02079 -0.00021 0.36021 54 A29 0.03008 0.01138 -0.00155 0.36260 55 A30 -0.02227 -0.01756 0.00023 0.37063 56 A31 -0.00818 0.00164 -0.00033 0.37114 57 A32 -0.01884 -0.01966 -0.00468 0.39094 58 A33 0.07433 -0.04012 -0.00061 0.43267 59 A34 -0.01754 -0.03194 0.00175 0.44970 60 A35 0.02365 0.01350 0.00066 0.58078 61 A36 -0.07387 0.02142 -0.00047 0.65730 62 A37 0.03537 0.00045 -0.00020 1.10360 63 A38 0.00019 0.00889 -0.00086 1.14980 64 A39 -0.00198 -0.01141 0.000001000.00000 65 A40 0.02295 0.00419 0.000001000.00000 66 A41 0.00114 -0.00609 0.000001000.00000 67 A42 -0.01945 0.01116 0.000001000.00000 68 A43 -0.00327 -0.00884 0.000001000.00000 69 A44 0.02370 0.01963 0.000001000.00000 70 A45 -0.00445 0.00329 0.000001000.00000 71 A46 0.00222 -0.01133 0.000001000.00000 72 A47 -0.01676 0.01002 0.000001000.00000 73 A48 -0.00614 -0.01640 0.000001000.00000 74 A49 0.00113 -0.00821 0.000001000.00000 75 D1 -0.24167 0.05183 0.000001000.00000 76 D2 -0.12992 0.05304 0.000001000.00000 77 D3 0.24256 -0.05179 0.000001000.00000 78 D4 0.12972 -0.04807 0.000001000.00000 79 D5 0.00354 -0.00740 0.000001000.00000 80 D6 -0.15056 0.10258 0.000001000.00000 81 D7 -0.07724 0.06968 0.000001000.00000 82 D8 0.15349 -0.11152 0.000001000.00000 83 D9 -0.00061 -0.00154 0.000001000.00000 84 D10 0.07270 -0.03444 0.000001000.00000 85 D11 0.07765 -0.06456 0.000001000.00000 86 D12 -0.07645 0.04543 0.000001000.00000 87 D13 -0.00314 0.01253 0.000001000.00000 88 D14 -0.06540 -0.06474 0.000001000.00000 89 D15 0.06078 -0.06901 0.000001000.00000 90 D16 -0.14291 0.02915 0.000001000.00000 91 D17 -0.01674 0.02488 0.000001000.00000 92 D18 -0.10477 0.00808 0.000001000.00000 93 D19 0.02140 0.00382 0.000001000.00000 94 D20 0.04417 -0.02047 0.000001000.00000 95 D21 0.07528 -0.01420 0.000001000.00000 96 D22 0.11066 -0.02785 0.000001000.00000 97 D23 -0.04364 -0.00464 0.000001000.00000 98 D24 -0.01253 0.00163 0.000001000.00000 99 D25 0.02285 -0.01203 0.000001000.00000 100 D26 -0.10268 -0.01979 0.000001000.00000 101 D27 -0.07157 -0.01353 0.000001000.00000 102 D28 -0.03619 -0.02718 0.000001000.00000 103 D29 0.14130 -0.02665 0.000001000.00000 104 D30 0.01540 -0.02789 0.000001000.00000 105 D31 0.05696 0.07314 0.000001000.00000 106 D32 -0.06893 0.07189 0.000001000.00000 107 D33 0.05225 -0.00079 0.000001000.00000 108 D34 -0.07365 -0.00203 0.000001000.00000 109 D35 0.04312 -0.01057 0.000001000.00000 110 D36 0.00490 -0.01002 0.000001000.00000 111 D37 -0.03910 0.00161 0.000001000.00000 112 D38 -0.04991 0.01416 0.000001000.00000 113 D39 -0.08813 0.01472 0.000001000.00000 114 D40 -0.13213 0.02635 0.000001000.00000 115 D41 0.10952 0.00944 0.000001000.00000 116 D42 0.07131 0.01000 0.000001000.00000 117 D43 0.02730 0.02163 0.000001000.00000 118 D44 0.02928 -0.01289 0.000001000.00000 119 D45 0.02653 -0.03411 0.000001000.00000 120 D46 -0.00425 0.00588 0.000001000.00000 121 D47 -0.00700 -0.01534 0.000001000.00000 122 D48 0.03156 -0.09295 0.000001000.00000 123 D49 0.02881 -0.11417 0.000001000.00000 124 D50 -0.01517 -0.00445 0.000001000.00000 125 D51 -0.01552 0.00454 0.000001000.00000 126 D52 -0.02339 0.02028 0.000001000.00000 127 D53 -0.02124 0.06505 0.000001000.00000 128 D54 -0.02160 0.07403 0.000001000.00000 129 D55 -0.02947 0.08978 0.000001000.00000 130 D56 0.01436 -0.03475 0.000001000.00000 131 D57 0.01400 -0.02576 0.000001000.00000 132 D58 0.00613 -0.01002 0.000001000.00000 133 D59 0.00409 0.00115 0.000001000.00000 134 D60 0.00130 -0.01908 0.000001000.00000 135 D61 0.00437 0.01894 0.000001000.00000 136 D62 0.00158 -0.00129 0.000001000.00000 137 D63 -0.07946 0.04572 0.000001000.00000 138 D64 0.00347 -0.01009 0.000001000.00000 139 D65 -0.03050 0.08983 0.000001000.00000 140 D66 -0.07469 0.06891 0.000001000.00000 141 D67 0.00824 0.01310 0.000001000.00000 142 D68 -0.02572 0.11302 0.000001000.00000 143 D69 0.06743 -0.04374 0.000001000.00000 144 D70 0.05980 -0.01323 0.000001000.00000 145 D71 0.06014 -0.02767 0.000001000.00000 146 D72 0.02140 -0.08146 0.000001000.00000 147 D73 0.01377 -0.05095 0.000001000.00000 148 D74 0.01411 -0.06539 0.000001000.00000 149 D75 -0.01362 0.01889 0.000001000.00000 150 D76 -0.02124 0.04940 0.000001000.00000 151 D77 -0.02091 0.03496 0.000001000.00000 152 D78 0.00037 -0.00452 0.000001000.00000 153 D79 0.00116 -0.03143 0.000001000.00000 154 D80 0.01359 -0.01717 0.000001000.00000 155 D81 0.00317 0.01924 0.000001000.00000 156 D82 0.00396 -0.00766 0.000001000.00000 157 D83 0.01639 0.00659 0.000001000.00000 158 D84 -0.00894 0.01283 0.000001000.00000 159 D85 -0.00814 -0.01407 0.000001000.00000 160 D86 0.00428 0.00018 0.000001000.00000 RFO step: Lambda0=1.962347363D-05 Lambda=-9.99270678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03584368 RMS(Int)= 0.00055806 Iteration 2 RMS(Cart)= 0.00076339 RMS(Int)= 0.00016368 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00074 0.00000 -0.00296 -0.00290 2.63568 R2 2.62871 0.00022 0.00000 0.00289 0.00294 2.63165 R3 2.01402 -0.00045 0.00000 -0.00112 -0.00112 2.01290 R4 2.59322 -0.00271 0.00000 -0.00612 -0.00632 2.58690 R5 2.80620 -0.00122 0.00000 -0.00607 -0.00610 2.80010 R6 4.19145 0.00061 0.00000 0.00947 0.00935 4.20080 R7 2.01176 0.00026 0.00000 0.00080 0.00080 2.01256 R8 2.79531 -0.00043 0.00000 0.00036 0.00035 2.79566 R9 4.25364 0.00034 0.00000 -0.02236 -0.02231 4.23133 R10 2.25306 -0.00071 0.00000 -0.00103 -0.00103 2.25203 R11 2.25237 -0.00044 0.00000 -0.00058 -0.00058 2.25179 R12 2.58790 0.00157 0.00000 0.00287 0.00289 2.59079 R13 2.02982 0.00003 0.00000 -0.00010 -0.00010 2.02972 R14 2.86831 0.00042 0.00000 0.00064 0.00066 2.86897 R15 2.64298 -0.00210 0.00000 -0.00631 -0.00627 2.63671 R16 2.02595 0.00019 0.00000 0.00026 0.00026 2.02621 R17 2.60371 -0.00805 0.00000 -0.01986 -0.01984 2.58387 R18 2.02667 -0.00037 0.00000 -0.00074 -0.00074 2.02593 R19 2.02911 -0.00014 0.00000 0.00011 0.00011 2.02922 R20 2.86343 0.00115 0.00000 0.00392 0.00397 2.86739 R21 2.04652 -0.00092 0.00000 -0.00235 -0.00235 2.04417 R22 2.04831 0.00090 0.00000 0.00213 0.00213 2.05044 R23 2.96809 -0.00675 0.00000 -0.02430 -0.02422 2.94387 R24 2.04205 0.00064 0.00000 0.00171 0.00171 2.04376 R25 2.05120 -0.00017 0.00000 -0.00069 -0.00069 2.05051 A1 1.93434 -0.00051 0.00000 -0.00197 -0.00201 1.93233 A2 2.21180 0.00038 0.00000 0.00507 0.00502 2.21682 A3 2.10356 -0.00052 0.00000 -0.00349 -0.00349 2.10007 A4 1.54587 -0.00003 0.00000 0.00538 0.00553 1.55139 A5 1.88459 0.00020 0.00000 0.00206 0.00210 1.88669 A6 1.87496 -0.00070 0.00000 0.00082 0.00026 1.87522 A7 1.68408 0.00058 0.00000 -0.01715 -0.01683 1.66725 A8 2.21015 -0.00007 0.00000 0.00424 0.00411 2.21426 A9 1.88983 0.00057 0.00000 -0.00013 -0.00010 1.88973 A10 1.87990 -0.00015 0.00000 0.00037 -0.00006 1.87984 A11 2.11257 -0.00048 0.00000 -0.00821 -0.00816 2.10441 A12 1.57800 0.00007 0.00000 -0.00814 -0.00789 1.57011 A13 1.60812 -0.00003 0.00000 0.01924 0.01941 1.62753 A14 1.85247 -0.00031 0.00000 -0.00118 -0.00130 1.85118 A15 2.13508 0.00044 0.00000 0.00266 0.00272 2.13780 A16 2.29561 -0.00013 0.00000 -0.00149 -0.00143 2.29418 A17 1.85420 0.00001 0.00000 -0.00143 -0.00157 1.85263 A18 2.13893 0.00014 0.00000 0.00004 0.00010 2.13904 A19 2.29003 -0.00015 0.00000 0.00136 0.00143 2.29146 A20 1.70010 -0.00035 0.00000 0.00367 0.00372 1.70382 A21 1.72343 -0.00040 0.00000 -0.00399 -0.00383 1.71960 A22 1.63042 0.00093 0.00000 0.00785 0.00760 1.63802 A23 2.07822 0.00056 0.00000 0.00193 0.00193 2.08015 A24 2.10839 -0.00052 0.00000 -0.00657 -0.00676 2.10163 A25 2.02986 -0.00012 0.00000 0.00162 0.00181 2.03167 A26 2.07974 -0.00091 0.00000 -0.00356 -0.00377 2.07597 A27 2.08822 0.00079 0.00000 0.00554 0.00560 2.09382 A28 2.08443 0.00018 0.00000 0.00111 0.00117 2.08560 A29 2.07320 0.00070 0.00000 0.00129 0.00111 2.07431 A30 2.08269 0.00019 0.00000 0.00329 0.00334 2.08604 A31 2.10058 -0.00084 0.00000 -0.00382 -0.00371 2.09687 A32 1.70956 0.00079 0.00000 0.00276 0.00276 1.71232 A33 1.70321 0.00002 0.00000 0.01047 0.01057 1.71378 A34 1.64116 -0.00024 0.00000 -0.00223 -0.00235 1.63881 A35 2.08664 -0.00079 0.00000 -0.00706 -0.00706 2.07957 A36 2.08447 0.00042 0.00000 0.00760 0.00739 2.09186 A37 2.04510 0.00015 0.00000 -0.00475 -0.00456 2.04054 A38 1.92623 0.00065 0.00000 0.00411 0.00437 1.93060 A39 1.86015 0.00161 0.00000 0.00764 0.00779 1.86795 A40 1.96358 -0.00096 0.00000 -0.00018 -0.00092 1.96266 A41 1.85970 0.00003 0.00000 0.00343 0.00326 1.86296 A42 1.94953 -0.00052 0.00000 -0.01145 -0.01127 1.93826 A43 1.89922 -0.00069 0.00000 -0.00252 -0.00227 1.89695 A44 1.95811 0.00116 0.00000 0.00538 0.00468 1.96279 A45 1.93638 -0.00003 0.00000 -0.00346 -0.00327 1.93311 A46 1.85424 0.00062 0.00000 0.01029 0.01057 1.86480 A47 1.94079 -0.00076 0.00000 -0.00516 -0.00489 1.93591 A48 1.90797 -0.00160 0.00000 -0.01045 -0.01036 1.89761 A49 1.86154 0.00060 0.00000 0.00383 0.00368 1.86522 D1 -0.13192 -0.00025 0.00000 -0.01685 -0.01674 -0.14866 D2 3.01580 0.00002 0.00000 -0.01621 -0.01605 2.99975 D3 0.12087 0.00032 0.00000 0.02158 0.02146 0.14233 D4 -3.02725 -0.00007 0.00000 0.01741 0.01727 -3.00998 D5 -0.05337 0.00009 0.00000 0.02882 0.02886 -0.02450 D6 2.69150 0.00004 0.00000 0.01572 0.01580 2.70731 D7 -1.87361 0.00016 0.00000 0.03729 0.03745 -1.83616 D8 -2.76354 0.00009 0.00000 0.02097 0.02092 -2.74262 D9 -0.01867 0.00005 0.00000 0.00786 0.00785 -0.01082 D10 1.69940 0.00017 0.00000 0.02944 0.02950 1.72890 D11 1.72043 -0.00035 0.00000 0.03909 0.03889 1.75932 D12 -1.81788 -0.00040 0.00000 0.02598 0.02582 -1.79206 D13 -0.09982 -0.00028 0.00000 0.04756 0.04747 -0.05234 D14 -2.80217 -0.00048 0.00000 -0.02761 -0.02756 -2.82973 D15 0.34673 -0.00004 0.00000 -0.02293 -0.02284 0.32389 D16 -0.06021 -0.00024 0.00000 -0.01794 -0.01786 -0.07807 D17 3.08869 0.00020 0.00000 -0.01326 -0.01315 3.07554 D18 1.87225 -0.00072 0.00000 -0.02323 -0.02361 1.84864 D19 -1.26204 -0.00028 0.00000 -0.01856 -0.01889 -1.28093 D20 -2.97421 -0.00032 0.00000 -0.03568 -0.03570 -3.00991 D21 -0.86149 0.00007 0.00000 -0.03370 -0.03367 -0.89517 D22 1.18538 0.00008 0.00000 -0.03103 -0.03085 1.15454 D23 1.07053 -0.00057 0.00000 -0.04333 -0.04326 1.02727 D24 -3.09994 -0.00017 0.00000 -0.04134 -0.04123 -3.14117 D25 -1.05306 -0.00017 0.00000 -0.03867 -0.03840 -1.09146 D26 -0.86996 -0.00083 0.00000 -0.03922 -0.03922 -0.90918 D27 1.24276 -0.00044 0.00000 -0.03723 -0.03720 1.20557 D28 -2.99354 -0.00043 0.00000 -0.03456 -0.03437 -3.02791 D29 0.09057 0.00018 0.00000 0.00512 0.00510 0.09566 D30 -3.05794 -0.00012 0.00000 0.00442 0.00434 -3.05360 D31 2.86185 0.00023 0.00000 -0.00388 -0.00383 2.85802 D32 -0.28665 -0.00007 0.00000 -0.00458 -0.00459 -0.29124 D33 -1.81964 0.00026 0.00000 -0.00225 -0.00195 -1.82160 D34 1.31504 -0.00004 0.00000 -0.00295 -0.00272 1.31232 D35 -0.89072 -0.00088 0.00000 -0.04490 -0.04501 -0.93573 D36 -3.00960 -0.00026 0.00000 -0.04081 -0.04099 -3.05059 D37 1.21204 -0.00037 0.00000 -0.03713 -0.03748 1.17456 D38 -3.14137 -0.00079 0.00000 -0.04620 -0.04619 3.09563 D39 1.02293 -0.00017 0.00000 -0.04211 -0.04216 0.98077 D40 -1.03861 -0.00027 0.00000 -0.03843 -0.03866 -1.07727 D41 1.02849 -0.00031 0.00000 -0.03819 -0.03819 0.99031 D42 -1.09039 0.00032 0.00000 -0.03410 -0.03416 -1.12455 D43 3.13125 0.00021 0.00000 -0.03042 -0.03066 3.10060 D44 -1.13055 -0.00056 0.00000 -0.00404 -0.00378 -1.13434 D45 1.74557 -0.00030 0.00000 0.00917 0.00936 1.75493 D46 -2.95167 -0.00004 0.00000 -0.00211 -0.00208 -2.95375 D47 -0.07555 0.00023 0.00000 0.01111 0.01107 -0.06448 D48 0.58826 0.00021 0.00000 0.00610 0.00599 0.59426 D49 -2.81880 0.00047 0.00000 0.01931 0.01913 -2.79967 D50 -0.89857 0.00083 0.00000 -0.03269 -0.03275 -0.93132 D51 -2.91119 -0.00043 0.00000 -0.04303 -0.04322 -2.95441 D52 1.29182 -0.00007 0.00000 -0.04474 -0.04491 1.24691 D53 -2.65643 0.00076 0.00000 -0.04072 -0.04059 -2.69702 D54 1.61414 -0.00050 0.00000 -0.05106 -0.05105 1.56308 D55 -0.46604 -0.00014 0.00000 -0.05277 -0.05275 -0.51878 D56 0.87298 0.00084 0.00000 -0.03287 -0.03283 0.84015 D57 -1.13964 -0.00041 0.00000 -0.04321 -0.04330 -1.18294 D58 3.06337 -0.00006 0.00000 -0.04491 -0.04499 3.01838 D59 -0.03763 0.00024 0.00000 0.02254 0.02246 -0.01516 D60 2.85872 0.00034 0.00000 0.02546 0.02531 2.88403 D61 -2.91433 -0.00012 0.00000 0.00867 0.00870 -2.90564 D62 -0.01798 -0.00001 0.00000 0.01159 0.01154 -0.00644 D63 1.13030 0.00031 0.00000 -0.00146 -0.00168 1.12862 D64 2.93568 0.00060 0.00000 0.01067 0.01050 2.94619 D65 -0.60150 0.00002 0.00000 -0.00225 -0.00231 -0.60381 D66 -1.76347 0.00005 0.00000 -0.00544 -0.00557 -1.76904 D67 0.04192 0.00034 0.00000 0.00668 0.00661 0.04853 D68 2.78792 -0.00024 0.00000 -0.00623 -0.00620 2.78172 D69 -1.11870 -0.00051 0.00000 -0.04703 -0.04703 -1.16574 D70 1.06387 -0.00065 0.00000 -0.05243 -0.05246 1.01141 D71 3.08050 0.00040 0.00000 -0.04385 -0.04378 3.03672 D72 0.65241 0.00035 0.00000 -0.04372 -0.04384 0.60857 D73 2.83498 0.00020 0.00000 -0.04912 -0.04926 2.78572 D74 -1.43157 0.00126 0.00000 -0.04054 -0.04058 -1.47216 D75 -2.87553 -0.00043 0.00000 -0.05694 -0.05701 -2.93254 D76 -0.69296 -0.00057 0.00000 -0.06234 -0.06243 -0.75539 D77 1.32367 0.00048 0.00000 -0.05376 -0.05376 1.26991 D78 -0.12701 0.00071 0.00000 0.06813 0.06807 -0.05894 D79 -2.30715 0.00045 0.00000 0.07258 0.07260 -2.23456 D80 1.92522 0.00116 0.00000 0.07744 0.07731 2.00253 D81 2.05065 0.00043 0.00000 0.06451 0.06443 2.11508 D82 -0.12950 0.00017 0.00000 0.06897 0.06896 -0.06054 D83 -2.18030 0.00088 0.00000 0.07383 0.07367 -2.10663 D84 -2.18425 -0.00026 0.00000 0.06040 0.06044 -2.12381 D85 1.91879 -0.00052 0.00000 0.06486 0.06497 1.98376 D86 -0.13201 0.00019 0.00000 0.06971 0.06968 -0.06233 Item Value Threshold Converged? Maximum Force 0.008054 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.148062 0.001800 NO RMS Displacement 0.035865 0.001200 NO Predicted change in Energy=-5.540061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.894742 -0.080281 -0.525071 2 6 0 -0.308749 0.685668 0.951637 3 1 0 0.036134 1.348407 1.710872 4 6 0 -0.252390 -0.682046 0.963706 5 1 0 0.164501 -1.297677 1.726219 6 6 0 -1.320841 -1.198158 0.080156 7 6 0 -1.408381 1.093099 0.045881 8 8 0 -1.689344 -2.308602 -0.146377 9 8 0 -1.851739 2.166911 -0.219181 10 6 0 1.331022 1.408546 -0.363725 11 6 0 0.941130 0.765882 -1.510274 12 6 0 0.958576 -0.628937 -1.541825 13 6 0 1.381398 -1.308684 -0.433338 14 1 0 1.156739 2.464236 -0.269931 15 1 0 0.415762 1.304685 -2.274041 16 1 0 0.441634 -1.146106 -2.325823 17 1 0 1.228752 -2.370304 -0.380911 18 6 0 2.427152 0.824957 0.509678 19 1 0 2.317676 1.159386 1.532570 20 1 0 3.368432 1.226240 0.148726 21 6 0 2.484992 -0.729878 0.432368 22 1 0 2.465197 -1.166696 1.421541 23 1 0 3.426403 -1.021292 -0.021758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298417 0.000000 3 H 3.281596 1.065178 0.000000 4 C 2.296933 1.368928 2.182714 0.000000 5 H 3.284942 2.181192 2.649240 1.065000 0.000000 6 C 1.394744 2.309244 3.314454 1.479399 2.219385 7 C 1.392608 1.481750 2.219009 2.308649 3.318630 8 O 2.269584 3.475245 4.449760 2.437788 2.822292 9 O 2.268323 2.438383 2.821190 3.474722 4.455690 10 C 3.556430 2.222966 2.446284 2.939361 3.612794 11 C 3.119101 2.762179 3.396194 3.105087 3.916161 12 C 3.078350 3.090575 3.916737 2.783334 3.428977 13 C 3.500069 2.958410 3.669809 2.239123 2.478839 14 H 3.981357 2.608292 2.534642 3.661502 4.372773 15 H 3.211769 3.363494 4.003194 3.857011 4.778860 16 H 3.136454 3.828865 4.762555 3.393821 4.064335 17 H 3.875719 3.671315 4.430203 2.617631 2.592905 18 C 4.535298 2.774866 2.726506 3.107595 3.332437 19 H 4.849240 2.731300 2.296291 3.212431 3.272738 20 H 5.464614 3.802439 3.682314 4.173260 4.373078 21 C 4.529982 3.174649 3.456985 2.788883 2.716822 22 H 4.896801 3.368506 3.508532 2.798174 2.324475 23 H 5.427100 4.220494 4.484574 3.823578 3.711040 6 7 8 9 10 6 C 0.000000 7 C 2.293185 0.000000 8 O 1.191721 3.418695 0.000000 9 O 3.419816 1.191593 4.479050 0.000000 10 C 3.744905 2.787761 4.794480 3.275054 0.000000 11 C 3.391671 2.837057 4.269902 3.380816 1.370987 12 C 2.854921 3.329971 3.432205 4.178998 2.382850 13 C 2.752814 3.712288 3.242166 4.751715 2.718588 14 H 4.435549 2.925679 5.558367 3.023561 1.074083 15 H 3.849968 2.958767 4.691937 3.179220 2.120801 16 H 2.982911 3.749877 3.262277 4.546821 3.341719 17 H 2.843753 4.373989 2.928156 5.486519 3.780273 18 C 4.280763 3.872766 5.214896 4.543234 1.518192 19 H 4.572343 4.012248 5.558958 4.633331 2.152092 20 H 5.279364 4.779775 6.177645 5.316992 2.108763 21 C 3.850675 4.316360 4.500266 5.255771 2.557003 22 H 4.016763 4.690812 4.585033 5.695686 3.332476 23 H 4.751630 5.277344 5.276700 6.169473 3.226713 11 12 13 14 15 11 C 0.000000 12 C 1.395285 0.000000 13 C 2.378540 1.367325 0.000000 14 H 2.114082 3.350329 3.783133 0.000000 15 H 1.072222 2.137682 3.339212 2.431062 0.000000 16 H 2.137829 1.072075 2.119219 4.215760 2.451475 17 H 3.345721 2.110231 1.073819 4.836350 4.213127 18 C 2.508377 2.911905 2.556424 2.215620 3.467696 19 H 3.362830 3.807513 3.291318 2.509864 4.257779 20 H 2.975905 3.479519 3.273063 2.568948 3.820238 21 C 2.897355 2.497513 1.517360 3.529850 3.968099 22 H 3.827947 3.367585 2.152988 4.213883 4.895430 23 H 3.403859 2.924845 2.105715 4.166758 4.421189 16 17 18 19 20 16 H 0.000000 17 H 2.429176 0.000000 18 C 3.983395 3.526898 0.000000 19 H 4.870526 4.160033 1.081728 0.000000 20 H 4.507501 4.218279 1.085045 1.738845 0.000000 21 C 3.457770 2.220487 1.557830 2.192660 2.165021 22 H 4.258869 2.495256 2.190805 2.333398 2.856927 23 H 3.772683 2.603555 2.165540 2.898373 2.254734 21 22 23 21 C 0.000000 22 H 1.081511 0.000000 23 H 1.085084 1.740165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002077 -0.011528 0.351650 2 6 0 0.350805 0.685413 -1.087202 3 1 0 -0.036989 1.327951 -1.843089 4 6 0 0.339457 -0.683463 -1.083654 5 1 0 -0.078034 -1.320926 -1.827676 6 6 0 1.448767 -1.154329 -0.225554 7 6 0 1.461305 1.138806 -0.217254 8 8 0 1.860051 -2.249482 0.001789 9 8 0 1.876115 2.229484 0.024098 10 6 0 -1.274480 1.368746 0.266711 11 6 0 -0.831523 0.752077 1.408251 12 6 0 -0.801876 -0.642124 1.454574 13 6 0 -1.232868 -1.347725 0.365560 14 1 0 -1.137954 2.428473 0.157196 15 1 0 -0.303079 1.316331 2.151234 16 1 0 -0.246311 -1.133257 2.228835 17 1 0 -1.046677 -2.404284 0.319699 18 6 0 -2.374739 0.739778 -0.569194 19 1 0 -2.305123 1.066166 -1.598155 20 1 0 -3.318302 1.113964 -0.185793 21 6 0 -2.378864 -0.815157 -0.474348 22 1 0 -2.372357 -1.262118 -1.459158 23 1 0 -3.297005 -1.132214 0.009285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377426 0.8956026 0.6730791 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 825.0190681160 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008754 0.000498 -0.000107 Ang= -1.00 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) = -605.610264729 A.U. after 13 cycles NFock= 13 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 8 -0.000237502 -0.000143348 -0.000345167 2 6 -0.000036723 0.000947479 0.000391581 3 1 0.000282019 -0.000091435 -0.000016398 4 6 -0.000284614 -0.001114821 0.000311642 5 1 0.000034432 -0.000153416 -0.000103986 6 6 -0.000332378 0.000108227 0.000163853 7 6 0.000155609 0.000320320 -0.000053699 8 8 0.000152437 -0.000202966 -0.000172628 9 8 -0.000145731 0.000175938 0.000126717 10 6 -0.000029081 0.000315317 0.000054042 11 6 0.000333552 0.001086476 -0.000511191 12 6 -0.000596573 0.000317828 -0.002207012 13 6 0.001053112 -0.001637289 0.001975542 14 1 -0.000133802 0.000002441 -0.000176510 15 1 -0.000030910 0.000109349 0.000104659 16 1 -0.000327010 0.000091266 0.000052797 17 1 0.000419495 -0.000140605 0.000220377 18 6 0.000177462 0.000752388 -0.000141345 19 1 0.000056308 0.000276377 -0.000036055 20 1 -0.000211424 0.000236326 -0.000039082 21 6 -0.000106400 -0.000637192 0.000459602 22 1 0.000004284 -0.000266926 -0.000060368 23 1 -0.000196561 -0.000351735 0.000002631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207012 RMS 0.000538551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002680728 RMS 0.000305015 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 22 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07427 -0.00095 0.00502 0.01174 0.01292 Eigenvalues --- 0.01530 0.01683 0.01932 0.02211 0.02476 Eigenvalues --- 0.03029 0.03196 0.03522 0.03792 0.04344 Eigenvalues --- 0.04844 0.05068 0.05086 0.05815 0.06422 Eigenvalues --- 0.07049 0.07179 0.07457 0.07895 0.08259 Eigenvalues --- 0.09067 0.09329 0.09632 0.10866 0.10893 Eigenvalues --- 0.11380 0.12582 0.12951 0.14496 0.15466 Eigenvalues --- 0.15703 0.20554 0.21520 0.23426 0.24982 Eigenvalues --- 0.25844 0.28213 0.29417 0.29818 0.30978 Eigenvalues --- 0.35501 0.35537 0.35774 0.35793 0.35808 Eigenvalues --- 0.35827 0.35992 0.36022 0.36261 0.37062 Eigenvalues --- 0.37114 0.39401 0.43284 0.45344 0.58049 Eigenvalues --- 0.65745 1.10360 1.149871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 R15 D68 1 0.64611 0.56290 -0.17736 0.12654 0.11498 D49 D8 R17 R12 D6 1 -0.11449 -0.11215 -0.11104 -0.10330 0.10270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07618 0.03100 0.00009 -0.07427 2 R2 0.07734 0.03516 0.00060 -0.00095 3 R3 0.00127 -0.00439 0.00036 0.00502 4 R4 -0.00132 -0.17736 0.00010 0.01174 5 R5 0.00027 -0.00614 -0.00022 0.01292 6 R6 -0.49439 0.64611 0.00007 0.01530 7 R7 0.00129 -0.00302 -0.00021 0.01683 8 R8 -0.00174 -0.00170 -0.00005 0.01932 9 R9 -0.43352 0.56290 -0.00020 0.02211 10 R10 -0.00018 0.00666 -0.00009 0.02476 11 R11 -0.00017 0.00707 -0.00021 0.03029 12 R12 0.00638 -0.10330 -0.00015 0.03196 13 R13 0.00043 -0.00199 0.00024 0.03522 14 R14 0.00438 -0.00635 -0.00014 0.03792 15 R15 -0.10433 0.12654 -0.00005 0.04344 16 R16 -0.00010 0.00321 -0.00004 0.04844 17 R17 0.01150 -0.11104 0.00007 0.05068 18 R18 -0.00008 0.00125 -0.00008 0.05086 19 R19 0.00045 -0.00309 -0.00002 0.05815 20 R20 0.00633 -0.00067 0.00011 0.06422 21 R21 0.00018 0.00005 -0.00015 0.07049 22 R22 -0.00027 0.00063 -0.00013 0.07179 23 R23 -0.10043 0.02324 -0.00004 0.07457 24 R24 0.00019 -0.00057 0.00001 0.07895 25 R25 -0.00027 0.00103 0.00004 0.08259 26 A1 0.04828 -0.03763 0.00008 0.09067 27 A2 0.06913 0.00056 0.00027 0.09329 28 A3 -0.14903 0.00640 0.00035 0.09632 29 A4 0.02633 -0.03778 0.00001 0.10866 30 A5 0.03479 0.03342 0.00011 0.10893 31 A6 0.00924 -0.00899 -0.00014 0.11380 32 A7 0.05245 -0.04999 -0.00003 0.12582 33 A8 0.07241 -0.00072 0.00001 0.12951 34 A9 0.04059 0.03349 0.00027 0.14496 35 A10 0.06692 -0.01665 -0.00003 0.15466 36 A11 -0.15814 0.00827 -0.00013 0.15703 37 A12 -0.00910 -0.04650 0.00051 0.20554 38 A13 0.03063 -0.03491 0.00046 0.21520 39 A14 -0.08325 -0.01091 0.00122 0.23426 40 A15 0.07097 0.01849 -0.00003 0.24982 41 A16 0.01146 -0.00760 0.00005 0.25844 42 A17 -0.08021 -0.01019 -0.00177 0.28213 43 A18 0.06915 0.01473 -0.00026 0.29417 44 A19 0.00978 -0.00451 -0.00112 0.29818 45 A20 0.01162 -0.03414 0.00159 0.30978 46 A21 0.01893 -0.00174 -0.00007 0.35501 47 A22 0.00925 -0.05376 0.00005 0.35537 48 A23 0.02185 0.01475 -0.00005 0.35774 49 A24 -0.06846 0.02325 -0.00002 0.35793 50 A25 0.03035 -0.00253 -0.00003 0.35808 51 A26 0.02409 0.01513 -0.00004 0.35827 52 A27 -0.00416 0.00072 0.00024 0.35992 53 A28 -0.01973 -0.02038 0.00014 0.36022 54 A29 0.02900 0.01152 0.00065 0.36261 55 A30 -0.02148 -0.01805 -0.00013 0.37062 56 A31 -0.00761 0.00160 0.00005 0.37114 57 A32 -0.01781 -0.01912 0.00178 0.39401 58 A33 0.07425 -0.03940 0.00052 0.43284 59 A34 -0.01517 -0.03260 0.00006 0.45344 60 A35 0.02351 0.01441 0.00010 0.58049 61 A36 -0.07487 0.02084 0.00078 0.65745 62 A37 0.03477 0.00092 0.00000 1.10360 63 A38 -0.00017 0.00767 0.00035 1.14987 64 A39 -0.00120 -0.01311 0.000001000.00000 65 A40 0.02150 0.00649 0.000001000.00000 66 A41 0.00090 -0.00640 0.000001000.00000 67 A42 -0.01827 0.01144 0.000001000.00000 68 A43 -0.00320 -0.00816 0.000001000.00000 69 A44 0.02409 0.01707 0.000001000.00000 70 A45 -0.00413 0.00345 0.000001000.00000 71 A46 0.00127 -0.01148 0.000001000.00000 72 A47 -0.01712 0.01156 0.000001000.00000 73 A48 -0.00574 -0.01456 0.000001000.00000 74 A49 0.00116 -0.00882 0.000001000.00000 75 D1 -0.23802 0.05193 0.000001000.00000 76 D2 -0.12659 0.05487 0.000001000.00000 77 D3 0.23838 -0.05245 0.000001000.00000 78 D4 0.12734 -0.04902 0.000001000.00000 79 D5 0.00391 -0.00750 0.000001000.00000 80 D6 -0.15365 0.10270 0.000001000.00000 81 D7 -0.07786 0.06986 0.000001000.00000 82 D8 0.15670 -0.11215 0.000001000.00000 83 D9 -0.00085 -0.00195 0.000001000.00000 84 D10 0.07493 -0.03479 0.000001000.00000 85 D11 0.08052 -0.06551 0.000001000.00000 86 D12 -0.07704 0.04469 0.000001000.00000 87 D13 -0.00126 0.01185 0.000001000.00000 88 D14 -0.05755 -0.06476 0.000001000.00000 89 D15 0.06658 -0.06877 0.000001000.00000 90 D16 -0.13962 0.02929 0.000001000.00000 91 D17 -0.01549 0.02528 0.000001000.00000 92 D18 -0.10168 0.00791 0.000001000.00000 93 D19 0.02245 0.00390 0.000001000.00000 94 D20 0.04519 -0.02360 0.000001000.00000 95 D21 0.07559 -0.01742 0.000001000.00000 96 D22 0.11143 -0.03124 0.000001000.00000 97 D23 -0.04123 -0.00755 0.000001000.00000 98 D24 -0.01083 -0.00137 0.000001000.00000 99 D25 0.02501 -0.01518 0.000001000.00000 100 D26 -0.10018 -0.02269 0.000001000.00000 101 D27 -0.06978 -0.01651 0.000001000.00000 102 D28 -0.03394 -0.03032 0.000001000.00000 103 D29 0.13959 -0.02608 0.000001000.00000 104 D30 0.01447 -0.02925 0.000001000.00000 105 D31 0.05391 0.07286 0.000001000.00000 106 D32 -0.07121 0.06969 0.000001000.00000 107 D33 0.04942 -0.00134 0.000001000.00000 108 D34 -0.07570 -0.00451 0.000001000.00000 109 D35 0.04493 -0.01296 0.000001000.00000 110 D36 0.00614 -0.01311 0.000001000.00000 111 D37 -0.03777 -0.00152 0.000001000.00000 112 D38 -0.04686 0.01119 0.000001000.00000 113 D39 -0.08565 0.01104 0.000001000.00000 114 D40 -0.12956 0.02263 0.000001000.00000 115 D41 0.11121 0.00710 0.000001000.00000 116 D42 0.07242 0.00695 0.000001000.00000 117 D43 0.02851 0.01854 0.000001000.00000 118 D44 0.03087 -0.01210 0.000001000.00000 119 D45 0.02891 -0.03525 0.000001000.00000 120 D46 -0.00465 0.00665 0.000001000.00000 121 D47 -0.00662 -0.01650 0.000001000.00000 122 D48 0.03329 -0.09135 0.000001000.00000 123 D49 0.03133 -0.11449 0.000001000.00000 124 D50 -0.01452 -0.00542 0.000001000.00000 125 D51 -0.01483 0.00561 0.000001000.00000 126 D52 -0.02264 0.02031 0.000001000.00000 127 D53 -0.02120 0.06326 0.000001000.00000 128 D54 -0.02150 0.07429 0.000001000.00000 129 D55 -0.02932 0.08899 0.000001000.00000 130 D56 0.01682 -0.03579 0.000001000.00000 131 D57 0.01651 -0.02476 0.000001000.00000 132 D58 0.00870 -0.01006 0.000001000.00000 133 D59 0.00308 0.00074 0.000001000.00000 134 D60 0.00168 -0.02157 0.000001000.00000 135 D61 0.00280 0.02071 0.000001000.00000 136 D62 0.00139 -0.00160 0.000001000.00000 137 D63 -0.07920 0.04476 0.000001000.00000 138 D64 0.00433 -0.00929 0.000001000.00000 139 D65 -0.03276 0.08975 0.000001000.00000 140 D66 -0.07586 0.07000 0.000001000.00000 141 D67 0.00767 0.01594 0.000001000.00000 142 D68 -0.02942 0.11498 0.000001000.00000 143 D69 0.06928 -0.04349 0.000001000.00000 144 D70 0.06162 -0.01287 0.000001000.00000 145 D71 0.06157 -0.02812 0.000001000.00000 146 D72 0.02530 -0.08147 0.000001000.00000 147 D73 0.01764 -0.05086 0.000001000.00000 148 D74 0.01759 -0.06610 0.000001000.00000 149 D75 -0.01281 0.01836 0.000001000.00000 150 D76 -0.02047 0.04897 0.000001000.00000 151 D77 -0.02052 0.03373 0.000001000.00000 152 D78 -0.00056 -0.00451 0.000001000.00000 153 D79 -0.00008 -0.03073 0.000001000.00000 154 D80 0.01187 -0.01788 0.000001000.00000 155 D81 0.00137 0.01925 0.000001000.00000 156 D82 0.00185 -0.00697 0.000001000.00000 157 D83 0.01380 0.00589 0.000001000.00000 158 D84 -0.01003 0.01312 0.000001000.00000 159 D85 -0.00954 -0.01310 0.000001000.00000 160 D86 0.00241 -0.00024 0.000001000.00000 RFO step: Lambda0=1.192105289D-07 Lambda=-1.25237453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06976030 RMS(Int)= 0.00257105 Iteration 2 RMS(Cart)= 0.00339982 RMS(Int)= 0.00070566 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00070564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63568 0.00038 0.00000 -0.00176 -0.00143 2.63425 R2 2.63165 0.00051 0.00000 0.00592 0.00623 2.63788 R3 2.01290 0.00002 0.00000 0.00042 0.00042 2.01331 R4 2.58690 0.00115 0.00000 0.01942 0.01858 2.60548 R5 2.80010 0.00016 0.00000 -0.00113 -0.00125 2.79885 R6 4.20080 0.00037 0.00000 0.03183 0.03185 4.23264 R7 2.01256 0.00003 0.00000 0.00006 0.00006 2.01262 R8 2.79566 0.00024 0.00000 0.00644 0.00633 2.80199 R9 4.23133 0.00024 0.00000 -0.02801 -0.02830 4.20303 R10 2.25203 0.00017 0.00000 0.00056 0.00056 2.25258 R11 2.25179 0.00018 0.00000 0.00101 0.00101 2.25280 R12 2.59079 0.00021 0.00000 0.00429 0.00429 2.59509 R13 2.02972 0.00001 0.00000 -0.00012 -0.00012 2.02960 R14 2.86897 0.00020 0.00000 0.00024 0.00033 2.86930 R15 2.63671 0.00100 0.00000 0.00767 0.00773 2.64444 R16 2.02621 0.00000 0.00000 -0.00005 -0.00005 2.02616 R17 2.58387 0.00268 0.00000 0.03669 0.03676 2.62063 R18 2.02593 0.00008 0.00000 0.00073 0.00073 2.02665 R19 2.02922 0.00009 0.00000 0.00163 0.00163 2.03086 R20 2.86739 -0.00010 0.00000 0.00086 0.00108 2.86847 R21 2.04417 0.00005 0.00000 0.00009 0.00009 2.04426 R22 2.05044 -0.00008 0.00000 -0.00057 -0.00057 2.04987 R23 2.94387 0.00148 0.00000 0.02252 0.02289 2.96676 R24 2.04376 0.00005 0.00000 0.00081 0.00081 2.04457 R25 2.05051 -0.00008 0.00000 -0.00109 -0.00109 2.04942 A1 1.93233 0.00010 0.00000 0.00228 0.00242 1.93475 A2 2.21682 -0.00009 0.00000 -0.00130 -0.00171 2.21511 A3 2.10007 0.00008 0.00000 0.00301 0.00319 2.10325 A4 1.55139 -0.00004 0.00000 0.01200 0.01266 1.56405 A5 1.88669 -0.00001 0.00000 -0.00054 -0.00024 1.88645 A6 1.87522 0.00018 0.00000 0.01048 0.00886 1.88408 A7 1.66725 -0.00010 0.00000 -0.02853 -0.02771 1.63954 A8 2.21426 0.00008 0.00000 0.00141 0.00105 2.21532 A9 1.88973 -0.00014 0.00000 -0.00469 -0.00449 1.88524 A10 1.87984 -0.00001 0.00000 -0.00647 -0.00829 1.87155 A11 2.10441 0.00008 0.00000 0.00099 0.00121 2.10562 A12 1.57011 -0.00021 0.00000 -0.01858 -0.01800 1.55212 A13 1.62753 0.00020 0.00000 0.03588 0.03691 1.66444 A14 1.85118 0.00006 0.00000 0.00317 0.00276 1.85394 A15 2.13780 0.00005 0.00000 0.00033 0.00049 2.13829 A16 2.29418 -0.00011 0.00000 -0.00358 -0.00341 2.29077 A17 1.85263 -0.00002 0.00000 0.00099 0.00056 1.85318 A18 2.13904 0.00007 0.00000 -0.00200 -0.00180 2.13724 A19 2.29146 -0.00006 0.00000 0.00110 0.00130 2.29276 A20 1.70382 0.00028 0.00000 0.00942 0.00990 1.71372 A21 1.71960 0.00009 0.00000 -0.00472 -0.00442 1.71518 A22 1.63802 -0.00032 0.00000 0.01251 0.01165 1.64967 A23 2.08015 -0.00024 0.00000 0.00020 0.00024 2.08039 A24 2.10163 0.00016 0.00000 -0.01211 -0.01326 2.08837 A25 2.03167 0.00006 0.00000 0.00499 0.00600 2.03767 A26 2.07597 0.00001 0.00000 -0.00602 -0.00682 2.06914 A27 2.09382 -0.00016 0.00000 0.00274 0.00313 2.09695 A28 2.08560 0.00012 0.00000 0.00509 0.00550 2.09109 A29 2.07431 -0.00021 0.00000 0.00393 0.00318 2.07749 A30 2.08604 -0.00001 0.00000 -0.00218 -0.00178 2.08426 A31 2.09687 0.00019 0.00000 -0.00417 -0.00386 2.09302 A32 1.71232 -0.00007 0.00000 -0.00271 -0.00231 1.71001 A33 1.71378 0.00005 0.00000 0.01256 0.01302 1.72680 A34 1.63881 -0.00003 0.00000 -0.01164 -0.01267 1.62615 A35 2.07957 0.00020 0.00000 -0.00039 -0.00038 2.07920 A36 2.09186 -0.00013 0.00000 0.01468 0.01376 2.10562 A37 2.04054 -0.00006 0.00000 -0.01358 -0.01257 2.02797 A38 1.93060 -0.00015 0.00000 -0.00056 0.00062 1.93122 A39 1.86795 -0.00031 0.00000 -0.01207 -0.01094 1.85701 A40 1.96266 0.00030 0.00000 0.00656 0.00275 1.96541 A41 1.86296 -0.00001 0.00000 -0.00113 -0.00174 1.86122 A42 1.93826 -0.00005 0.00000 -0.00043 0.00064 1.93890 A43 1.89695 0.00021 0.00000 0.00697 0.00814 1.90509 A44 1.96279 -0.00014 0.00000 -0.00216 -0.00569 1.95711 A45 1.93311 -0.00009 0.00000 -0.00545 -0.00420 1.92891 A46 1.86480 -0.00016 0.00000 -0.00022 0.00073 1.86553 A47 1.93591 0.00027 0.00000 0.00965 0.01040 1.94631 A48 1.89761 0.00020 0.00000 0.00485 0.00616 1.90377 A49 1.86522 -0.00009 0.00000 -0.00714 -0.00772 1.85750 D1 -0.14866 -0.00003 0.00000 0.01161 0.01201 -0.13665 D2 2.99975 0.00006 0.00000 0.02286 0.02342 3.02318 D3 0.14233 0.00006 0.00000 0.00047 0.00017 0.14250 D4 -3.00998 0.00012 0.00000 0.00845 0.00800 -3.00198 D5 -0.02450 -0.00003 0.00000 0.03037 0.03034 0.00584 D6 2.70731 0.00005 0.00000 0.02438 0.02466 2.73197 D7 -1.83616 0.00022 0.00000 0.06026 0.06101 -1.77515 D8 -2.74262 -0.00002 0.00000 0.02662 0.02635 -2.71627 D9 -0.01082 0.00006 0.00000 0.02063 0.02067 0.00985 D10 1.72890 0.00023 0.00000 0.05651 0.05702 1.78592 D11 1.75932 0.00002 0.00000 0.05465 0.05403 1.81335 D12 -1.79206 0.00010 0.00000 0.04866 0.04835 -1.74371 D13 -0.05234 0.00027 0.00000 0.08454 0.08470 0.03235 D14 -2.82973 -0.00001 0.00000 -0.01551 -0.01544 -2.84517 D15 0.32389 -0.00008 0.00000 -0.02444 -0.02421 0.29968 D16 -0.07807 -0.00006 0.00000 -0.01322 -0.01309 -0.09116 D17 3.07554 -0.00013 0.00000 -0.02215 -0.02186 3.05369 D18 1.84864 0.00009 0.00000 -0.01305 -0.01414 1.83449 D19 -1.28093 0.00002 0.00000 -0.02198 -0.02291 -1.30385 D20 -3.00991 0.00003 0.00000 -0.06346 -0.06355 -3.07347 D21 -0.89517 -0.00012 0.00000 -0.06201 -0.06188 -0.95705 D22 1.15454 -0.00011 0.00000 -0.05508 -0.05406 1.10048 D23 1.02727 0.00010 0.00000 -0.06908 -0.06889 0.95838 D24 -3.14117 -0.00006 0.00000 -0.06763 -0.06721 3.07480 D25 -1.09146 -0.00005 0.00000 -0.06070 -0.05939 -1.15086 D26 -0.90918 0.00010 0.00000 -0.06020 -0.06016 -0.96934 D27 1.20557 -0.00005 0.00000 -0.05874 -0.05849 1.14708 D28 -3.02791 -0.00004 0.00000 -0.05182 -0.05067 -3.07859 D29 0.09566 -0.00003 0.00000 -0.02033 -0.02056 0.07511 D30 -3.05360 -0.00013 0.00000 -0.03297 -0.03333 -3.08693 D31 2.85802 0.00005 0.00000 -0.02564 -0.02574 2.83229 D32 -0.29124 -0.00005 0.00000 -0.03827 -0.03851 -0.32975 D33 -1.82160 -0.00007 0.00000 -0.02592 -0.02466 -1.84626 D34 1.31232 -0.00017 0.00000 -0.03855 -0.03744 1.27488 D35 -0.93573 0.00003 0.00000 -0.06937 -0.06949 -1.00522 D36 -3.05059 -0.00018 0.00000 -0.07146 -0.07183 -3.12242 D37 1.17456 -0.00012 0.00000 -0.05720 -0.05836 1.11620 D38 3.09563 0.00003 0.00000 -0.06160 -0.06150 3.03413 D39 0.98077 -0.00018 0.00000 -0.06369 -0.06384 0.91693 D40 -1.07727 -0.00012 0.00000 -0.04942 -0.05037 -1.12764 D41 0.99031 -0.00005 0.00000 -0.06255 -0.06247 0.92783 D42 -1.12455 -0.00026 0.00000 -0.06464 -0.06482 -1.18937 D43 3.10060 -0.00020 0.00000 -0.05037 -0.05134 3.04926 D44 -1.13434 0.00019 0.00000 0.00651 0.00697 -1.12737 D45 1.75493 0.00012 0.00000 0.01530 0.01589 1.77082 D46 -2.95375 -0.00002 0.00000 0.00628 0.00607 -2.94768 D47 -0.06448 -0.00009 0.00000 0.01507 0.01499 -0.04949 D48 0.59426 0.00002 0.00000 0.02433 0.02359 0.61784 D49 -2.79967 -0.00006 0.00000 0.03312 0.03251 -2.76715 D50 -0.93132 -0.00013 0.00000 -0.11170 -0.11163 -1.04295 D51 -2.95441 0.00014 0.00000 -0.10322 -0.10373 -3.05814 D52 1.24691 -0.00009 0.00000 -0.10781 -0.10825 1.13866 D53 -2.69702 -0.00029 0.00000 -0.12818 -0.12770 -2.82472 D54 1.56308 -0.00001 0.00000 -0.11969 -0.11981 1.44327 D55 -0.51878 -0.00025 0.00000 -0.12429 -0.12433 -0.64311 D56 0.84015 -0.00018 0.00000 -0.10968 -0.10945 0.73070 D57 -1.18294 0.00009 0.00000 -0.10119 -0.10155 -1.28449 D58 3.01838 -0.00014 0.00000 -0.10579 -0.10607 2.91231 D59 -0.01516 -0.00002 0.00000 0.02783 0.02791 0.01274 D60 2.88403 -0.00013 0.00000 0.01615 0.01634 2.90038 D61 -2.90564 0.00009 0.00000 0.01942 0.01936 -2.88628 D62 -0.00644 -0.00002 0.00000 0.00774 0.00779 0.00135 D63 1.12862 -0.00006 0.00000 0.00440 0.00395 1.13257 D64 2.94619 0.00002 0.00000 0.01746 0.01780 2.96399 D65 -0.60381 0.00005 0.00000 0.01625 0.01711 -0.58671 D66 -1.76904 0.00008 0.00000 0.01587 0.01528 -1.75376 D67 0.04853 0.00016 0.00000 0.02893 0.02913 0.07766 D68 2.78172 0.00018 0.00000 0.02772 0.02843 2.81015 D69 -1.16574 -0.00006 0.00000 -0.10973 -0.10888 -1.27462 D70 1.01141 0.00012 0.00000 -0.10282 -0.10267 0.90875 D71 3.03672 -0.00012 0.00000 -0.11429 -0.11361 2.92311 D72 0.60857 -0.00018 0.00000 -0.11711 -0.11680 0.49178 D73 2.78572 0.00000 0.00000 -0.11020 -0.11058 2.67514 D74 -1.47216 -0.00024 0.00000 -0.12168 -0.12152 -1.59368 D75 -2.93254 -0.00010 0.00000 -0.11548 -0.11492 -3.04746 D76 -0.75539 0.00009 0.00000 -0.10857 -0.10870 -0.86409 D77 1.26991 -0.00016 0.00000 -0.12004 -0.11964 1.15027 D78 -0.05894 0.00003 0.00000 0.15299 0.15303 0.09409 D79 -2.23456 0.00003 0.00000 0.15438 0.15489 -2.07967 D80 2.00253 -0.00013 0.00000 0.15456 0.15447 2.15700 D81 2.11508 0.00001 0.00000 0.15685 0.15642 2.27150 D82 -0.06054 0.00002 0.00000 0.15824 0.15828 0.09774 D83 -2.10663 -0.00015 0.00000 0.15842 0.15786 -1.94878 D84 -2.12381 0.00009 0.00000 0.15944 0.15963 -1.96418 D85 1.98376 0.00010 0.00000 0.16083 0.16149 2.14525 D86 -0.06233 -0.00007 0.00000 0.16101 0.16107 0.09873 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.314550 0.001800 NO RMS Displacement 0.069738 0.001200 NO Predicted change in Energy=-7.535039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.907247 -0.029336 -0.514674 2 6 0 -0.293750 0.645455 0.980531 3 1 0 0.079809 1.268677 1.759712 4 6 0 -0.265016 -0.732297 0.936382 5 1 0 0.130585 -1.388117 1.676444 6 6 0 -1.343095 -1.184492 0.024350 7 6 0 -1.398094 1.110442 0.109998 8 8 0 -1.714488 -2.277588 -0.272484 9 8 0 -1.837401 2.200307 -0.090937 10 6 0 1.309779 1.413334 -0.381763 11 6 0 0.924745 0.758415 -1.525736 12 6 0 0.980222 -0.639702 -1.546922 13 6 0 1.405555 -1.313617 -0.411987 14 1 0 1.105093 2.463214 -0.284980 15 1 0 0.385970 1.282138 -2.290615 16 1 0 0.482367 -1.174824 -2.331749 17 1 0 1.294116 -2.381478 -0.365090 18 6 0 2.451021 0.859775 0.452849 19 1 0 2.431118 1.276881 1.450783 20 1 0 3.367215 1.208652 -0.011418 21 6 0 2.460885 -0.709527 0.496566 22 1 0 2.347842 -1.079050 1.507146 23 1 0 3.422086 -1.067909 0.144695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.300947 0.000000 3 H 3.287257 1.065398 0.000000 4 C 2.301444 1.378758 2.191043 0.000000 5 H 3.286342 2.190837 2.658583 1.065031 0.000000 6 C 1.393987 2.316056 3.324782 1.482747 2.223198 7 C 1.395904 1.481087 2.220539 2.315700 3.321658 8 O 2.269460 3.483206 4.463778 2.439314 2.827326 9 O 2.270626 2.438949 2.822859 3.482520 4.457958 10 C 3.528203 2.239819 2.473796 2.970053 3.670809 11 C 3.108533 2.789061 3.430517 3.114447 3.936019 12 C 3.126589 3.108481 3.922560 2.779567 3.416445 13 C 3.554516 2.943587 3.625206 2.224149 2.447987 14 H 3.916601 2.619643 2.580483 3.685134 4.430530 15 H 3.183202 3.401144 4.061903 3.859435 4.788845 16 H 3.213123 3.858364 4.782551 3.381582 4.029250 17 H 3.975384 3.673464 4.394650 2.616204 2.551162 18 C 4.552047 2.803239 2.738200 3.185178 3.454653 19 H 4.938688 2.836325 2.371531 3.401550 3.527830 20 H 5.441125 3.834556 3.734641 4.225957 4.479716 21 C 4.534958 3.107766 3.343404 2.761248 2.698683 22 H 4.826535 3.198320 3.274078 2.696857 2.245086 23 H 5.469478 4.176323 4.386197 3.786043 3.644552 6 7 8 9 10 6 C 0.000000 7 C 2.297191 0.000000 8 O 1.192015 3.424200 0.000000 9 O 3.422645 1.192129 4.483259 0.000000 10 C 3.735153 2.768781 4.772948 3.257092 0.000000 11 C 3.364632 2.862713 4.213490 3.430328 1.373260 12 C 2.857183 3.385967 3.401224 4.257293 2.383518 13 C 2.786062 3.742857 3.268542 4.792442 2.728800 14 H 4.403984 2.872620 5.515922 2.960582 1.074017 15 H 3.799078 2.995881 4.599611 3.259600 2.124700 16 H 2.980538 3.836757 3.206685 4.668412 3.344490 17 H 2.922212 4.434773 3.011821 5.556466 3.794880 18 C 4.331046 3.872476 5.265038 4.525848 1.518367 19 H 4.726283 4.060575 5.726250 4.631401 2.152730 20 H 5.283507 4.767868 6.168122 5.298843 2.100499 21 C 3.862492 4.284092 4.525924 5.223750 2.569639 22 H 3.979047 4.558282 4.594137 5.551965 3.295077 23 H 4.768125 5.289665 5.293557 6.196690 3.300843 11 12 13 14 15 11 C 0.000000 12 C 1.399378 0.000000 13 C 2.401028 1.386776 0.000000 14 H 2.116209 3.352041 3.790892 0.000000 15 H 1.072196 2.144687 3.362550 2.436113 0.000000 16 H 2.140740 1.072459 2.134720 4.220471 2.459196 17 H 3.367857 2.128154 1.074683 4.849040 4.237270 18 C 2.500919 2.900133 2.562143 2.219670 3.459685 19 H 3.376037 3.842476 3.351473 2.485680 4.263885 20 H 2.908872 3.387023 3.220311 2.601147 3.753394 21 C 2.933306 2.524496 1.517930 3.537694 4.005044 22 H 3.820976 3.375017 2.150813 4.159781 4.883353 23 H 3.516037 3.001271 2.106338 4.245222 4.546587 16 17 18 19 20 16 H 0.000000 17 H 2.445956 0.000000 18 C 3.971043 3.537397 0.000000 19 H 4.910808 4.239546 1.081778 0.000000 20 H 4.403095 4.160751 1.084745 1.737517 0.000000 21 C 3.482872 2.213417 1.569943 2.203913 2.181489 22 H 4.269225 2.512353 2.209351 2.358077 2.928949 23 H 3.845277 2.552175 2.180342 2.861105 2.282567 21 22 23 21 C 0.000000 22 H 1.081942 0.000000 23 H 1.084508 1.735049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.010540 0.016195 0.345496 2 6 0 0.337101 0.681870 -1.086578 3 1 0 -0.076836 1.315473 -1.836429 4 6 0 0.353883 -0.696784 -1.084116 5 1 0 -0.039896 -1.342852 -1.833665 6 6 0 1.469749 -1.140284 -0.214236 7 6 0 1.448605 1.156751 -0.230619 8 8 0 1.883850 -2.228936 0.039254 9 8 0 1.857798 2.254004 -0.007527 10 6 0 -1.253621 1.355384 0.339174 11 6 0 -0.817529 0.679582 1.452258 12 6 0 -0.827421 -0.719612 1.431832 13 6 0 -1.260792 -1.372925 0.287926 14 1 0 -1.085452 2.413866 0.269543 15 1 0 -0.275793 1.197661 2.218888 16 1 0 -0.291979 -1.261274 2.186864 17 1 0 -1.116342 -2.434651 0.205371 18 6 0 -2.398190 0.789730 -0.482676 19 1 0 -2.418176 1.236932 -1.467488 20 1 0 -3.312503 1.094175 0.015335 21 6 0 -2.358722 -0.777035 -0.574383 22 1 0 -2.260680 -1.112234 -1.598409 23 1 0 -3.298231 -1.177268 -0.209289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309365 0.8913161 0.6702372 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 822.9947409027 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= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010889 0.000446 -0.001767 Ang= -1.27 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) = -605.609767291 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 8 0.000835416 0.000342948 0.000305485 2 6 0.000667078 -0.005486949 -0.001319238 3 1 -0.000077711 -0.000249020 0.000066131 4 6 0.000775931 0.006750781 -0.002589199 5 1 -0.000597829 0.000063203 0.000141095 6 6 0.000988428 0.000339625 -0.000374759 7 6 -0.000502810 -0.000843143 0.000997086 8 8 -0.000351547 0.000564966 0.000639400 9 8 0.000557005 -0.000574216 -0.000308764 10 6 -0.001136233 -0.001906286 0.000138021 11 6 0.000200497 -0.005043475 0.002873450 12 6 0.004312665 -0.001934452 0.009508098 13 6 -0.006099186 0.007351499 -0.008634050 14 1 0.000255118 0.000006527 -0.000031500 15 1 -0.000448996 -0.000614813 0.000104010 16 1 0.000719714 -0.000443147 0.000299536 17 1 -0.000992975 0.000574432 -0.000466821 18 6 -0.000798762 -0.003367796 0.001144367 19 1 -0.000436257 -0.000782543 0.000295708 20 1 0.000654580 -0.001209756 -0.000112488 21 6 0.000589763 0.003975281 -0.002293781 22 1 -0.000009184 0.001100337 0.000014499 23 1 0.000895295 0.001385997 -0.000396285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009508098 RMS 0.002562571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012932822 RMS 0.001463587 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 14 15 16 20 21 27 28 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07217 -0.01207 0.00148 0.01128 0.01321 Eigenvalues --- 0.01679 0.01739 0.01982 0.02139 0.02478 Eigenvalues --- 0.02935 0.03197 0.03539 0.03709 0.04316 Eigenvalues --- 0.04835 0.05053 0.05101 0.05729 0.06369 Eigenvalues --- 0.07019 0.07137 0.07416 0.07937 0.08266 Eigenvalues --- 0.09060 0.09378 0.09525 0.10757 0.10915 Eigenvalues --- 0.11337 0.12641 0.12989 0.14528 0.15460 Eigenvalues --- 0.15695 0.20612 0.21567 0.23708 0.24978 Eigenvalues --- 0.25835 0.28889 0.29430 0.30199 0.32290 Eigenvalues --- 0.35504 0.35539 0.35775 0.35794 0.35809 Eigenvalues --- 0.35830 0.35999 0.36028 0.36485 0.37062 Eigenvalues --- 0.37115 0.39871 0.43403 0.45488 0.58069 Eigenvalues --- 0.65782 1.10360 1.149961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 R15 1 0.63635 0.55403 -0.18235 -0.13041 0.12540 D8 D68 R17 R12 D6 1 -0.11949 0.11892 -0.11643 -0.10319 0.10077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07730 0.03074 -0.00006 -0.07217 2 R2 0.07653 0.03640 -0.00128 -0.01207 3 R3 0.00111 -0.00435 -0.00056 0.00148 4 R4 -0.00294 -0.18235 0.00038 0.01128 5 R5 -0.00109 -0.00618 0.00064 0.01321 6 R6 -0.49372 0.63635 -0.00018 0.01679 7 R7 0.00113 -0.00322 0.00045 0.01739 8 R8 -0.00090 -0.00165 0.00009 0.01982 9 R9 -0.42769 0.55403 0.00011 0.02139 10 R10 -0.00018 0.00663 0.00013 0.02478 11 R11 -0.00019 0.00698 0.00094 0.02935 12 R12 0.00575 -0.10319 0.00025 0.03197 13 R13 0.00039 -0.00205 -0.00046 0.03539 14 R14 0.00140 -0.00599 0.00048 0.03709 15 R15 -0.10462 0.12540 -0.00004 0.04316 16 R16 -0.00008 0.00312 0.00017 0.04835 17 R17 0.00805 -0.11643 0.00009 0.05053 18 R18 -0.00010 0.00146 -0.00036 0.05101 19 R19 0.00034 -0.00334 0.00038 0.05729 20 R20 0.00850 0.00003 -0.00058 0.06369 21 R21 0.00015 0.00052 0.00036 0.07019 22 R22 -0.00021 0.00043 0.00052 0.07137 23 R23 -0.10199 0.01943 0.00016 0.07416 24 R24 0.00014 -0.00091 -0.00002 0.07937 25 R25 -0.00020 0.00149 -0.00013 0.08266 26 A1 0.04892 -0.03913 -0.00035 0.09060 27 A2 0.06859 0.00193 -0.00084 0.09378 28 A3 -0.14985 0.00764 -0.00068 0.09525 29 A4 0.02473 -0.03805 0.00025 0.10757 30 A5 0.03742 0.03341 -0.00040 0.10915 31 A6 0.00923 -0.01134 0.00009 0.11337 32 A7 0.04929 -0.05402 -0.00027 0.12641 33 A8 0.07572 -0.00254 0.00029 0.12989 34 A9 0.03898 0.03483 0.00094 0.14528 35 A10 0.06728 -0.01353 -0.00009 0.15460 36 A11 -0.15929 0.00854 0.00022 0.15695 37 A12 -0.00970 -0.05193 -0.00168 0.20612 38 A13 0.03066 -0.03046 -0.00077 0.21567 39 A14 -0.08221 -0.01180 -0.00376 0.23708 40 A15 0.06991 0.01942 0.00009 0.24978 41 A16 0.01008 -0.00760 0.00006 0.25835 42 A17 -0.08164 -0.00971 0.00362 0.28889 43 A18 0.07039 0.01462 -0.00088 0.29430 44 A19 0.01090 -0.00492 0.00355 0.30199 45 A20 0.01150 -0.03800 -0.01189 0.32290 46 A21 0.01864 -0.00545 0.00049 0.35504 47 A22 0.00607 -0.05403 -0.00006 0.35539 48 A23 0.02094 0.01589 0.00025 0.35775 49 A24 -0.06718 0.02613 0.00017 0.35794 50 A25 0.03089 -0.00172 0.00017 0.35809 51 A26 0.02544 0.01579 0.00007 0.35830 52 A27 -0.00491 0.00042 -0.00061 0.35999 53 A28 -0.02082 -0.02209 -0.00076 0.36028 54 A29 0.02844 0.01061 -0.00461 0.36485 55 A30 -0.02153 -0.01825 0.00053 0.37062 56 A31 -0.00704 -0.00062 -0.00033 0.37115 57 A32 -0.01929 -0.01710 -0.00996 0.39871 58 A33 0.07299 -0.04345 -0.00333 0.43403 59 A34 -0.01360 -0.03239 -0.00143 0.45488 60 A35 0.02480 0.01335 -0.00018 0.58069 61 A36 -0.07599 0.01917 -0.00348 0.65782 62 A37 0.03509 0.00414 0.00009 1.10360 63 A38 -0.00069 0.00743 -0.00139 1.14996 64 A39 0.00084 -0.01471 0.000001000.00000 65 A40 0.01968 0.01094 0.000001000.00000 66 A41 0.00060 -0.00572 0.000001000.00000 67 A42 -0.01703 0.01126 0.000001000.00000 68 A43 -0.00365 -0.01172 0.000001000.00000 69 A44 0.02706 0.01329 0.000001000.00000 70 A45 -0.00354 0.00321 0.000001000.00000 71 A46 -0.00098 -0.00634 0.000001000.00000 72 A47 -0.01897 0.00801 0.000001000.00000 73 A48 -0.00607 -0.01155 0.000001000.00000 74 A49 0.00185 -0.00879 0.000001000.00000 75 D1 -0.24189 0.04628 0.000001000.00000 76 D2 -0.12879 0.04508 0.000001000.00000 77 D3 0.24062 -0.05330 0.000001000.00000 78 D4 0.12968 -0.05514 0.000001000.00000 79 D5 0.00380 -0.00735 0.000001000.00000 80 D6 -0.15154 0.10077 0.000001000.00000 81 D7 -0.07552 0.07469 0.000001000.00000 82 D8 0.15390 -0.11949 0.000001000.00000 83 D9 -0.00144 -0.01137 0.000001000.00000 84 D10 0.07458 -0.03745 0.000001000.00000 85 D11 0.08040 -0.06747 0.000001000.00000 86 D12 -0.07494 0.04065 0.000001000.00000 87 D13 0.00107 0.01458 0.000001000.00000 88 D14 -0.05905 -0.06571 0.000001000.00000 89 D15 0.06557 -0.06368 0.000001000.00000 90 D16 -0.13937 0.03570 0.000001000.00000 91 D17 -0.01475 0.03773 0.000001000.00000 92 D18 -0.10380 0.00987 0.000001000.00000 93 D19 0.02083 0.01190 0.000001000.00000 94 D20 0.04996 -0.03327 0.000001000.00000 95 D21 0.07954 -0.02788 0.000001000.00000 96 D22 0.11553 -0.04170 0.000001000.00000 97 D23 -0.03672 -0.01682 0.000001000.00000 98 D24 -0.00714 -0.01144 0.000001000.00000 99 D25 0.02884 -0.02526 0.000001000.00000 100 D26 -0.09683 -0.03027 0.000001000.00000 101 D27 -0.06725 -0.02488 0.000001000.00000 102 D28 -0.03126 -0.03870 0.000001000.00000 103 D29 0.14295 -0.01679 0.000001000.00000 104 D30 0.01682 -0.01506 0.000001000.00000 105 D31 0.06170 0.07954 0.000001000.00000 106 D32 -0.06443 0.08127 0.000001000.00000 107 D33 0.05048 0.00171 0.000001000.00000 108 D34 -0.07565 0.00344 0.000001000.00000 109 D35 0.04847 -0.02294 0.000001000.00000 110 D36 0.00879 -0.02100 0.000001000.00000 111 D37 -0.03473 -0.01238 0.000001000.00000 112 D38 -0.04391 0.00263 0.000001000.00000 113 D39 -0.08359 0.00456 0.000001000.00000 114 D40 -0.12711 0.01319 0.000001000.00000 115 D41 0.11608 0.00018 0.000001000.00000 116 D42 0.07640 0.00212 0.000001000.00000 117 D43 0.03288 0.01074 0.000001000.00000 118 D44 0.03192 -0.02023 0.000001000.00000 119 D45 0.02770 -0.05034 0.000001000.00000 120 D46 -0.00326 0.00490 0.000001000.00000 121 D47 -0.00748 -0.02521 0.000001000.00000 122 D48 0.02945 -0.10031 0.000001000.00000 123 D49 0.02524 -0.13041 0.000001000.00000 124 D50 -0.00986 -0.00285 0.000001000.00000 125 D51 -0.01069 0.00836 0.000001000.00000 126 D52 -0.01805 0.02595 0.000001000.00000 127 D53 -0.01332 0.06863 0.000001000.00000 128 D54 -0.01415 0.07984 0.000001000.00000 129 D55 -0.02151 0.09742 0.000001000.00000 130 D56 0.02021 -0.03804 0.000001000.00000 131 D57 0.01938 -0.02682 0.000001000.00000 132 D58 0.01202 -0.00924 0.000001000.00000 133 D59 0.00078 0.01232 0.000001000.00000 134 D60 -0.00084 -0.02392 0.000001000.00000 135 D61 0.00274 0.03913 0.000001000.00000 136 D62 0.00112 0.00289 0.000001000.00000 137 D63 -0.07814 0.03532 0.000001000.00000 138 D64 0.00356 -0.02261 0.000001000.00000 139 D65 -0.03257 0.07989 0.000001000.00000 140 D66 -0.07440 0.07435 0.000001000.00000 141 D67 0.00730 0.01642 0.000001000.00000 142 D68 -0.02883 0.11892 0.000001000.00000 143 D69 0.07329 -0.03621 0.000001000.00000 144 D70 0.06585 -0.01339 0.000001000.00000 145 D71 0.06568 -0.02570 0.000001000.00000 146 D72 0.02905 -0.07289 0.000001000.00000 147 D73 0.02161 -0.05007 0.000001000.00000 148 D74 0.02144 -0.06238 0.000001000.00000 149 D75 -0.00740 0.02868 0.000001000.00000 150 D76 -0.01484 0.05150 0.000001000.00000 151 D77 -0.01501 0.03919 0.000001000.00000 152 D78 -0.00373 -0.00951 0.000001000.00000 153 D79 -0.00508 -0.02996 0.000001000.00000 154 D80 0.00765 -0.01674 0.000001000.00000 155 D81 -0.00291 0.01732 0.000001000.00000 156 D82 -0.00426 -0.00313 0.000001000.00000 157 D83 0.00847 0.01009 0.000001000.00000 158 D84 -0.01446 0.00977 0.000001000.00000 159 D85 -0.01581 -0.01068 0.000001000.00000 160 D86 -0.00308 0.00254 0.000001000.00000 RFO step: Lambda0=5.310823400D-08 Lambda=-1.22132194D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07156825 RMS(Int)= 0.00226609 Iteration 2 RMS(Cart)= 0.00287472 RMS(Int)= 0.00081113 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00081113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 -0.00146 0.00000 0.00710 0.00691 2.64117 R2 2.63788 -0.00170 0.00000 -0.00223 -0.00252 2.63535 R3 2.01331 -0.00012 0.00000 0.00325 0.00325 2.01656 R4 2.60548 -0.00660 0.00000 -0.07138 -0.07155 2.53392 R5 2.79885 -0.00073 0.00000 0.00450 0.00447 2.80332 R6 4.23264 -0.00236 0.00000 -0.02013 -0.02027 4.21238 R7 2.01262 -0.00016 0.00000 -0.00250 -0.00250 2.01012 R8 2.80199 -0.00084 0.00000 -0.01076 -0.01054 2.79145 R9 4.20303 -0.00137 0.00000 0.09505 0.09484 4.29787 R10 2.25258 -0.00057 0.00000 -0.00158 -0.00158 2.25100 R11 2.25280 -0.00068 0.00000 -0.00253 -0.00253 2.25027 R12 2.59509 -0.00188 0.00000 -0.02489 -0.02419 2.57089 R13 2.02960 -0.00005 0.00000 0.00019 0.00019 2.02979 R14 2.86930 -0.00139 0.00000 -0.00697 -0.00706 2.86223 R15 2.64444 -0.00453 0.00000 -0.00847 -0.00816 2.63628 R16 2.02616 -0.00015 0.00000 -0.00223 -0.00223 2.02392 R17 2.62063 -0.01293 0.00000 -0.10154 -0.10193 2.51870 R18 2.02665 -0.00033 0.00000 -0.00073 -0.00073 2.02592 R19 2.03086 -0.00049 0.00000 -0.00286 -0.00286 2.02800 R20 2.86847 0.00038 0.00000 0.00378 0.00403 2.87250 R21 2.04426 -0.00002 0.00000 0.00313 0.00313 2.04739 R22 2.04987 0.00021 0.00000 0.00008 0.00008 2.04995 R23 2.96676 -0.00710 0.00000 -0.05114 -0.05093 2.91584 R24 2.04457 -0.00036 0.00000 -0.00359 -0.00359 2.04098 R25 2.04942 0.00046 0.00000 0.00431 0.00431 2.05374 A1 1.93475 -0.00125 0.00000 -0.01546 -0.01569 1.91906 A2 2.21511 0.00025 0.00000 0.00692 0.00604 2.22115 A3 2.10325 -0.00035 0.00000 -0.02944 -0.03017 2.07308 A4 1.56405 0.00020 0.00000 0.02008 0.02200 1.58605 A5 1.88645 0.00020 0.00000 0.00082 0.00117 1.88762 A6 1.88408 -0.00064 0.00000 0.00730 0.00426 1.88834 A7 1.63954 0.00013 0.00000 0.02008 0.02095 1.66049 A8 2.21532 -0.00045 0.00000 -0.00246 -0.00245 2.21286 A9 1.88524 0.00078 0.00000 0.01963 0.01900 1.90425 A10 1.87155 0.00023 0.00000 -0.00439 -0.00740 1.86415 A11 2.10562 -0.00041 0.00000 -0.00427 -0.00414 2.10149 A12 1.55212 0.00060 0.00000 0.03680 0.03764 1.58976 A13 1.66444 -0.00080 0.00000 -0.07423 -0.07199 1.59245 A14 1.85394 -0.00006 0.00000 -0.00987 -0.00998 1.84396 A15 2.13829 -0.00006 0.00000 0.00284 0.00286 2.14115 A16 2.29077 0.00012 0.00000 0.00721 0.00726 2.29803 A17 1.85318 0.00031 0.00000 -0.00220 -0.00276 1.85042 A18 2.13724 -0.00021 0.00000 0.00552 0.00575 2.14299 A19 2.29276 -0.00011 0.00000 -0.00335 -0.00309 2.28966 A20 1.71372 -0.00140 0.00000 -0.02596 -0.02559 1.68813 A21 1.71518 -0.00032 0.00000 0.01786 0.01927 1.73445 A22 1.64967 0.00164 0.00000 0.05144 0.05005 1.69972 A23 2.08039 0.00111 0.00000 0.01679 0.01624 2.09663 A24 2.08837 -0.00080 0.00000 -0.02101 -0.02080 2.06757 A25 2.03767 -0.00028 0.00000 -0.01353 -0.01419 2.02348 A26 2.06914 0.00015 0.00000 -0.00052 -0.00051 2.06864 A27 2.09695 0.00044 0.00000 0.01398 0.01355 2.11050 A28 2.09109 -0.00057 0.00000 -0.00310 -0.00378 2.08731 A29 2.07749 0.00085 0.00000 0.00901 0.00816 2.08565 A30 2.08426 0.00021 0.00000 0.00101 0.00134 2.08560 A31 2.09302 -0.00105 0.00000 -0.00727 -0.00695 2.08606 A32 1.71001 0.00002 0.00000 0.02043 0.01962 1.72963 A33 1.72680 -0.00013 0.00000 0.02999 0.03122 1.75802 A34 1.62615 0.00046 0.00000 -0.05682 -0.05705 1.56910 A35 2.07920 -0.00075 0.00000 -0.01835 -0.01862 2.06058 A36 2.10562 0.00042 0.00000 0.01502 0.01495 2.12057 A37 2.02797 0.00021 0.00000 0.00597 0.00649 2.03446 A38 1.93122 0.00049 0.00000 0.00982 0.01015 1.94137 A39 1.85701 0.00121 0.00000 -0.02043 -0.02025 1.83676 A40 1.96541 -0.00132 0.00000 0.00328 0.00149 1.96690 A41 1.86122 0.00017 0.00000 0.00588 0.00587 1.86709 A42 1.93890 0.00041 0.00000 0.02111 0.02097 1.95986 A43 1.90509 -0.00088 0.00000 -0.02211 -0.02134 1.88375 A44 1.95711 0.00058 0.00000 -0.00643 -0.00705 1.95005 A45 1.92891 0.00033 0.00000 0.00433 0.00451 1.93342 A46 1.86553 0.00053 0.00000 0.00433 0.00452 1.87005 A47 1.94631 -0.00110 0.00000 -0.00088 -0.00117 1.94514 A48 1.90377 -0.00075 0.00000 -0.00419 -0.00351 1.90026 A49 1.85750 0.00046 0.00000 0.00345 0.00333 1.86083 D1 -0.13665 -0.00008 0.00000 -0.04908 -0.04783 -0.18448 D2 3.02318 -0.00026 0.00000 -0.05845 -0.05690 2.96628 D3 0.14250 -0.00002 0.00000 0.03947 0.03861 0.18111 D4 -3.00198 -0.00041 0.00000 0.02839 0.02682 -2.97517 D5 0.00584 0.00024 0.00000 -0.11229 -0.11263 -0.10678 D6 2.73197 -0.00002 0.00000 -0.07942 -0.07939 2.65257 D7 -1.77515 -0.00053 0.00000 -0.15672 -0.15573 -1.93089 D8 -2.71627 0.00007 0.00000 -0.04966 -0.05000 -2.76627 D9 0.00985 -0.00019 0.00000 -0.01679 -0.01677 -0.00691 D10 1.78592 -0.00070 0.00000 -0.09409 -0.09311 1.69281 D11 1.81335 0.00010 0.00000 -0.07537 -0.07573 1.73762 D12 -1.74371 -0.00016 0.00000 -0.04249 -0.04249 -1.78620 D13 0.03235 -0.00067 0.00000 -0.11980 -0.11884 -0.08648 D14 -2.84517 -0.00028 0.00000 0.03428 0.03323 -2.81194 D15 0.29968 0.00016 0.00000 0.04672 0.04638 0.34606 D16 -0.09116 0.00004 0.00000 -0.01385 -0.01373 -0.10489 D17 3.05369 0.00048 0.00000 -0.00141 -0.00058 3.05310 D18 1.83449 -0.00056 0.00000 0.00162 -0.00097 1.83353 D19 -1.30385 -0.00012 0.00000 0.01407 0.01218 -1.29166 D20 -3.07347 -0.00083 0.00000 0.11840 0.11840 -2.95507 D21 -0.95705 -0.00011 0.00000 0.13380 0.13340 -0.82364 D22 1.10048 -0.00011 0.00000 0.13353 0.13418 1.23465 D23 0.95838 -0.00102 0.00000 0.10081 0.10128 1.05967 D24 3.07480 -0.00031 0.00000 0.11622 0.11629 -3.09209 D25 -1.15086 -0.00031 0.00000 0.11594 0.11707 -1.03379 D26 -0.96934 -0.00116 0.00000 0.09106 0.09121 -0.87814 D27 1.14708 -0.00044 0.00000 0.10646 0.10621 1.25329 D28 -3.07859 -0.00044 0.00000 0.10618 0.10699 -2.97160 D29 0.07511 0.00025 0.00000 0.04100 0.04068 0.11579 D30 -3.08693 0.00046 0.00000 0.05142 0.05080 -3.03613 D31 2.83229 -0.00003 0.00000 0.07143 0.07141 2.90370 D32 -0.32975 0.00018 0.00000 0.08184 0.08153 -0.24822 D33 -1.84626 0.00014 0.00000 0.06968 0.07228 -1.77398 D34 1.27488 0.00035 0.00000 0.08009 0.08240 1.35728 D35 -1.00522 -0.00075 0.00000 0.10686 0.10698 -0.89824 D36 -3.12242 0.00007 0.00000 0.11274 0.11208 -3.01034 D37 1.11620 -0.00022 0.00000 0.11401 0.11363 1.22984 D38 3.03413 -0.00054 0.00000 0.09642 0.09664 3.13077 D39 0.91693 0.00027 0.00000 0.10231 0.10174 1.01867 D40 -1.12764 -0.00001 0.00000 0.10357 0.10329 -1.02434 D41 0.92783 -0.00016 0.00000 0.09963 0.10073 1.02856 D42 -1.18937 0.00066 0.00000 0.10551 0.10583 -1.08353 D43 3.04926 0.00037 0.00000 0.10678 0.10738 -3.12655 D44 -1.12737 -0.00089 0.00000 -0.04595 -0.04451 -1.17188 D45 1.77082 -0.00086 0.00000 0.00122 0.00253 1.77335 D46 -2.94768 0.00002 0.00000 -0.05602 -0.05603 -3.00371 D47 -0.04949 0.00005 0.00000 -0.00885 -0.00899 -0.05849 D48 0.61784 0.00000 0.00000 -0.00626 -0.00616 0.61168 D49 -2.76715 0.00002 0.00000 0.04091 0.04088 -2.72628 D50 -1.04295 0.00025 0.00000 -0.08872 -0.08937 -1.13231 D51 -3.05814 -0.00087 0.00000 -0.08924 -0.09001 3.13504 D52 1.13866 0.00019 0.00000 -0.05083 -0.05218 1.08648 D53 -2.82472 0.00107 0.00000 -0.08495 -0.08440 -2.90912 D54 1.44327 -0.00005 0.00000 -0.08547 -0.08505 1.35823 D55 -0.64311 0.00100 0.00000 -0.04706 -0.04722 -0.69033 D56 0.73070 0.00071 0.00000 -0.04364 -0.04393 0.68677 D57 -1.28449 -0.00041 0.00000 -0.04416 -0.04458 -1.32907 D58 2.91231 0.00065 0.00000 -0.00575 -0.00675 2.90556 D59 0.01274 0.00030 0.00000 0.02325 0.02343 0.03618 D60 2.90038 0.00016 0.00000 0.03421 0.03392 2.93429 D61 -2.88628 0.00013 0.00000 -0.02620 -0.02544 -2.91172 D62 0.00135 -0.00001 0.00000 -0.01524 -0.01496 -0.01361 D63 1.13257 0.00011 0.00000 -0.04439 -0.04538 1.08719 D64 2.96399 -0.00025 0.00000 -0.00178 -0.00235 2.96164 D65 -0.58671 -0.00054 0.00000 0.00680 0.00681 -0.57990 D66 -1.75376 0.00006 0.00000 -0.05665 -0.05710 -1.81086 D67 0.07766 -0.00030 0.00000 -0.01404 -0.01406 0.06360 D68 2.81015 -0.00059 0.00000 -0.00545 -0.00491 2.80524 D69 -1.27462 0.00045 0.00000 -0.05266 -0.05084 -1.32546 D70 0.90875 -0.00032 0.00000 -0.05531 -0.05419 0.85455 D71 2.92311 0.00069 0.00000 -0.04657 -0.04534 2.87777 D72 0.49178 0.00083 0.00000 -0.06097 -0.06091 0.43087 D73 2.67514 0.00006 0.00000 -0.06362 -0.06427 2.61088 D74 -1.59368 0.00107 0.00000 -0.05488 -0.05541 -1.64909 D75 -3.04746 0.00033 0.00000 -0.05818 -0.05756 -3.10502 D76 -0.86409 -0.00044 0.00000 -0.06083 -0.06092 -0.92501 D77 1.15027 0.00057 0.00000 -0.05209 -0.05206 1.09821 D78 0.09409 -0.00009 0.00000 0.08274 0.08262 0.17671 D79 -2.07967 -0.00013 0.00000 0.08258 0.08290 -1.99677 D80 2.15700 0.00043 0.00000 0.08147 0.08168 2.23869 D81 2.27150 -0.00012 0.00000 0.11457 0.11415 2.38565 D82 0.09774 -0.00016 0.00000 0.11441 0.11443 0.21217 D83 -1.94878 0.00040 0.00000 0.11330 0.11322 -1.83556 D84 -1.96418 -0.00021 0.00000 0.12066 0.12032 -1.84387 D85 2.14525 -0.00025 0.00000 0.12049 0.12060 2.26585 D86 0.09873 0.00031 0.00000 0.11939 0.11938 0.21811 Item Value Threshold Converged? Maximum Force 0.012933 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.279525 0.001800 NO RMS Displacement 0.071651 0.001200 NO Predicted change in Energy=-4.881500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.859312 -0.120887 -0.559865 2 6 0 -0.326430 0.659165 0.966299 3 1 0 -0.045238 1.329841 1.747238 4 6 0 -0.260845 -0.680014 0.983403 5 1 0 0.166571 -1.287173 1.745078 6 6 0 -1.299779 -1.226451 0.086714 7 6 0 -1.415807 1.056756 0.041202 8 8 0 -1.655929 -2.343332 -0.124566 9 8 0 -1.874319 2.124909 -0.217261 10 6 0 1.321714 1.420246 -0.327237 11 6 0 0.920605 0.807083 -1.473531 12 6 0 0.977826 -0.585243 -1.539431 13 6 0 1.380468 -1.276738 -0.473516 14 1 0 1.171143 2.476050 -0.199441 15 1 0 0.404641 1.352006 -2.237673 16 1 0 0.493537 -1.095745 -2.348249 17 1 0 1.257442 -2.342746 -0.487321 18 6 0 2.473424 0.816528 0.449416 19 1 0 2.546212 1.246751 1.441101 20 1 0 3.366990 1.111630 -0.090231 21 6 0 2.425860 -0.725381 0.482386 22 1 0 2.261413 -1.094099 1.484129 23 1 0 3.389130 -1.113801 0.162454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.299431 0.000000 3 H 3.273866 1.067117 0.000000 4 C 2.291157 1.340893 2.160890 0.000000 5 H 3.282862 2.153550 2.625572 1.063707 0.000000 6 C 1.397646 2.297091 3.296338 1.477170 2.214506 7 C 1.394569 1.483450 2.205356 2.288679 3.301684 8 O 2.273788 3.460136 4.426079 2.437311 2.816477 9 O 2.271828 2.438274 2.799452 3.451447 4.433769 10 C 3.542335 2.229094 2.485996 2.938258 3.599855 11 C 3.069830 2.744039 3.402863 3.105448 3.913300 12 C 3.037191 3.086798 3.939085 2.812113 3.455262 13 C 3.440875 2.955383 3.709264 2.274335 2.528994 14 H 4.007200 2.627308 2.565723 3.662029 4.353409 15 H 3.179613 3.358561 4.010286 3.866175 4.783748 16 H 3.112004 3.839047 4.790277 3.441196 4.110824 17 H 3.828326 3.692307 4.492006 2.689405 2.699600 18 C 4.546427 2.851511 2.879494 3.162436 3.380217 19 H 5.028214 2.970314 2.610792 3.435328 3.489393 20 H 5.390166 3.868118 3.881650 4.186151 4.400602 21 C 4.451337 3.118692 3.453999 2.733397 2.648469 22 H 4.701641 3.168440 3.356389 2.604606 2.119843 23 H 5.390155 4.194635 4.503088 3.766224 3.594390 6 7 8 9 10 6 C 0.000000 7 C 2.286607 0.000000 8 O 1.191178 3.412585 0.000000 9 O 3.413812 1.190792 4.474535 0.000000 10 C 3.748145 2.786017 4.803327 3.274641 0.000000 11 C 3.391126 2.795635 4.287581 3.335638 1.360458 12 C 2.871059 3.305154 3.468341 4.150637 2.368471 13 C 2.738633 3.678217 3.237142 4.714924 2.701587 14 H 4.460478 2.960509 5.587879 3.065691 1.074117 15 H 3.867333 2.931633 4.729344 3.142149 2.120246 16 H 3.026898 3.740098 3.334883 4.529952 3.331752 17 H 2.848685 4.356858 2.935868 5.462673 3.766944 18 C 4.306086 3.917967 5.231226 4.589029 1.514629 19 H 4.768935 4.206353 5.744388 4.802335 2.157896 20 H 5.222707 4.784917 6.096528 5.339868 2.081963 21 C 3.779949 4.257823 4.432511 5.206265 2.545258 22 H 3.827842 4.497795 4.415207 5.510084 3.238211 23 H 4.690873 5.273845 5.200648 6.191714 3.306871 11 12 13 14 15 11 C 0.000000 12 C 1.395058 0.000000 13 C 2.356653 1.332839 0.000000 14 H 2.114599 3.347306 3.768602 0.000000 15 H 1.071015 2.137526 3.312821 2.450590 0.000000 16 H 2.137352 1.072070 2.081833 4.223062 2.451860 17 H 3.317754 2.067350 1.073172 4.828159 4.176385 18 C 2.471651 2.856096 2.535374 2.207026 3.433226 19 H 3.366152 3.834006 3.375310 2.468474 4.258025 20 H 2.826847 3.269199 3.130093 2.587530 3.666714 21 C 2.905141 2.490819 1.520062 3.505476 3.974868 22 H 3.762979 3.323920 2.154483 4.095005 4.825230 23 H 3.529852 2.998361 2.113227 4.235264 4.554995 16 17 18 19 20 16 H 0.000000 17 H 2.366773 0.000000 18 C 3.924750 3.512421 0.000000 19 H 4.905092 4.273667 1.083434 0.000000 20 H 4.269412 4.067013 1.084788 1.742674 0.000000 21 C 3.447250 2.218424 1.542994 2.196116 2.142014 22 H 4.220487 2.540412 2.183134 2.358504 2.926799 23 H 3.832546 2.544918 2.155698 2.813833 2.239840 21 22 23 21 C 0.000000 22 H 1.080040 0.000000 23 H 1.086791 1.737515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.969437 0.011215 0.397147 2 6 0 0.356509 0.661376 -1.107227 3 1 0 0.017185 1.294630 -1.896269 4 6 0 0.370230 -0.679351 -1.091159 5 1 0 -0.038612 -1.329439 -1.827167 6 6 0 1.461147 -1.141156 -0.208738 7 6 0 1.442348 1.145346 -0.219899 8 8 0 1.888038 -2.229525 0.019562 9 8 0 1.842679 2.244744 0.001568 10 6 0 -1.302241 1.356264 0.209792 11 6 0 -0.837845 0.796586 1.359549 12 6 0 -0.810614 -0.594613 1.459606 13 6 0 -1.197066 -1.335009 0.420891 14 1 0 -1.217810 2.415575 0.053400 15 1 0 -0.336879 1.389836 2.097222 16 1 0 -0.277458 -1.055379 2.267551 17 1 0 -1.010610 -2.391255 0.456603 18 6 0 -2.434452 0.666630 -0.522741 19 1 0 -2.556599 1.066918 -1.522080 20 1 0 -3.330687 0.922047 0.032499 21 6 0 -2.296150 -0.870152 -0.520657 22 1 0 -2.134314 -1.253468 -1.517334 23 1 0 -3.226629 -1.306450 -0.167148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2434674 0.9010530 0.6779761 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 827.4616604951 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= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.018790 0.002156 -0.006996 Ang= 2.31 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) = -605.605901013 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001623618 0.000996345 0.002736877 2 6 -0.007804592 0.023501944 0.006909917 3 1 0.005068719 -0.000362809 -0.001936539 4 6 -0.004922789 -0.024772789 0.004183189 5 1 0.000478109 -0.001057910 -0.001131672 6 6 0.000925062 0.000449196 -0.002775345 7 6 0.000422848 0.000678869 -0.004911817 8 8 -0.000458645 -0.000284879 -0.000118284 9 8 -0.000728547 0.000173500 0.000415698 10 6 0.005854093 0.007567615 -0.002359540 11 6 0.000174151 0.007336310 -0.006430288 12 6 -0.011895116 0.009494611 -0.026004458 13 6 0.018364308 -0.022326318 0.023333818 14 1 -0.002327278 -0.000322343 -0.000853965 15 1 -0.002594209 0.000621274 0.001119332 16 1 -0.000983384 0.001258246 -0.000835907 17 1 -0.000618341 -0.001206737 0.004067528 18 6 0.001172660 0.005097020 0.001911128 19 1 -0.001152767 -0.002090574 -0.000158432 20 1 0.000872991 0.002023350 0.001511324 21 6 0.001540415 -0.006342095 0.000995380 22 1 0.001319845 -0.000799856 0.000113772 23 1 -0.001083916 0.000368029 0.000218286 ------------------------------------------------------------------- Cartesian Forces: Max 0.026004458 RMS 0.007615897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034318582 RMS 0.003790296 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07202 -0.00017 0.00172 0.01156 0.01315 Eigenvalues --- 0.01691 0.01746 0.02020 0.02142 0.02475 Eigenvalues --- 0.02901 0.03206 0.03532 0.03714 0.04356 Eigenvalues --- 0.04866 0.05063 0.05139 0.05811 0.06373 Eigenvalues --- 0.06968 0.07029 0.07436 0.07900 0.08252 Eigenvalues --- 0.09088 0.09308 0.09556 0.10916 0.10994 Eigenvalues --- 0.11387 0.12560 0.12872 0.14597 0.15537 Eigenvalues --- 0.15803 0.20605 0.21560 0.23734 0.24978 Eigenvalues --- 0.25755 0.28858 0.29400 0.30251 0.34061 Eigenvalues --- 0.35518 0.35539 0.35779 0.35797 0.35809 Eigenvalues --- 0.35830 0.36001 0.36034 0.36904 0.37065 Eigenvalues --- 0.37119 0.40747 0.43652 0.45498 0.57934 Eigenvalues --- 0.65893 1.10360 1.149981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 R15 1 0.63600 0.55184 -0.18141 -0.13125 0.12561 D68 R17 D8 D6 D48 1 0.11965 -0.11776 -0.11718 0.10426 -0.10084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07573 0.03064 -0.00057 -0.07202 2 R2 0.07803 0.03605 -0.00136 -0.00017 3 R3 0.00108 -0.00440 0.00045 0.00172 4 R4 -0.00024 -0.18141 0.00116 0.01156 5 R5 0.00037 -0.00695 0.00092 0.01315 6 R6 -0.49558 0.63600 -0.00033 0.01691 7 R7 0.00133 -0.00318 -0.00129 0.01746 8 R8 -0.00225 -0.00055 0.00228 0.02020 9 R9 -0.43386 0.55184 -0.00094 0.02142 10 R10 -0.00013 0.00662 0.00095 0.02475 11 R11 -0.00010 0.00699 0.00090 0.02901 12 R12 0.00569 -0.10028 0.00130 0.03206 13 R13 0.00041 -0.00201 -0.00166 0.03532 14 R14 0.00335 -0.00771 0.00189 0.03714 15 R15 -0.10373 0.12561 0.00153 0.04356 16 R16 0.00000 0.00316 -0.00056 0.04866 17 R17 0.01516 -0.11776 -0.00045 0.05063 18 R18 -0.00008 0.00146 0.00105 0.05139 19 R19 0.00048 -0.00336 -0.00279 0.05811 20 R20 0.00658 0.00150 -0.00085 0.06373 21 R21 0.00005 0.00051 -0.00014 0.06968 22 R22 -0.00024 0.00042 -0.00082 0.07029 23 R23 -0.09987 0.01958 -0.00048 0.07436 24 R24 0.00029 -0.00088 0.00002 0.07900 25 R25 -0.00038 0.00147 0.00009 0.08252 26 A1 0.04473 -0.03809 -0.00034 0.09088 27 A2 0.06781 0.00282 0.00049 0.09308 28 A3 -0.14898 0.01030 -0.00120 0.09556 29 A4 0.02342 -0.03700 -0.00118 0.10916 30 A5 0.03190 0.03576 -0.00092 0.10994 31 A6 0.00687 -0.00901 0.00265 0.11387 32 A7 0.05496 -0.05900 -0.00014 0.12560 33 A8 0.07365 -0.00157 0.00373 0.12872 34 A9 0.04150 0.03237 -0.00267 0.14597 35 A10 0.06888 -0.01397 -0.00020 0.15537 36 A11 -0.15761 0.00658 -0.00011 0.15803 37 A12 -0.01113 -0.05481 0.00229 0.20605 38 A13 0.03152 -0.02505 -0.00230 0.21560 39 A14 -0.08623 -0.00970 -0.00478 0.23734 40 A15 0.07241 0.01841 0.00009 0.24978 41 A16 0.01272 -0.00869 0.00051 0.25755 42 A17 -0.08222 -0.01046 -0.00025 0.28858 43 A18 0.06986 0.01462 0.00025 0.29400 44 A19 0.01057 -0.00419 -0.00440 0.30251 45 A20 0.01410 -0.03583 0.02626 0.34061 46 A21 0.01746 -0.00605 -0.00322 0.35518 47 A22 0.00476 -0.05835 -0.00040 0.35539 48 A23 0.02066 0.01704 -0.00155 0.35779 49 A24 -0.06693 0.02742 -0.00145 0.35797 50 A25 0.02885 0.00147 -0.00062 0.35809 51 A26 0.02382 0.01708 0.00040 0.35830 52 A27 -0.00498 0.00071 0.00076 0.36001 53 A28 -0.01937 -0.02260 0.00159 0.36034 54 A29 0.03074 0.00871 0.01791 0.36904 55 A30 -0.02304 -0.01683 -0.00293 0.37065 56 A31 -0.00770 -0.00011 0.00283 0.37119 57 A32 -0.02157 -0.01912 0.02764 0.40747 58 A33 0.07231 -0.04491 0.01549 0.43652 59 A34 -0.00987 -0.02732 0.00549 0.45498 60 A35 0.02361 0.01457 -0.00142 0.57934 61 A36 -0.07724 0.01870 0.00959 0.65893 62 A37 0.03701 0.00208 0.00006 1.10360 63 A38 -0.00223 0.00679 0.00201 1.14998 64 A39 0.00148 -0.01421 0.000001000.00000 65 A40 0.02219 0.01051 0.000001000.00000 66 A41 0.00073 -0.00573 0.000001000.00000 67 A42 -0.01908 0.01122 0.000001000.00000 68 A43 -0.00282 -0.01209 0.000001000.00000 69 A44 0.02521 0.01350 0.000001000.00000 70 A45 -0.00311 0.00360 0.000001000.00000 71 A46 -0.00044 -0.00665 0.000001000.00000 72 A47 -0.01789 0.00784 0.000001000.00000 73 A48 -0.00580 -0.01153 0.000001000.00000 74 A49 0.00148 -0.00886 0.000001000.00000 75 D1 -0.23575 0.04815 0.000001000.00000 76 D2 -0.12543 0.04700 0.000001000.00000 77 D3 0.23687 -0.05299 0.000001000.00000 78 D4 0.12359 -0.05516 0.000001000.00000 79 D5 0.00292 -0.00427 0.000001000.00000 80 D6 -0.15432 0.10426 0.000001000.00000 81 D7 -0.07792 0.08223 0.000001000.00000 82 D8 0.15647 -0.11718 0.000001000.00000 83 D9 -0.00077 -0.00864 0.000001000.00000 84 D10 0.07563 -0.03067 0.000001000.00000 85 D11 0.07878 -0.06149 0.000001000.00000 86 D12 -0.07846 0.04705 0.000001000.00000 87 D13 -0.00206 0.02502 0.000001000.00000 88 D14 -0.06517 -0.06530 0.000001000.00000 89 D15 0.06079 -0.06309 0.000001000.00000 90 D16 -0.13944 0.03321 0.000001000.00000 91 D17 -0.01348 0.03542 0.000001000.00000 92 D18 -0.10374 0.00870 0.000001000.00000 93 D19 0.02223 0.01091 0.000001000.00000 94 D20 0.04286 -0.03343 0.000001000.00000 95 D21 0.07242 -0.02678 0.000001000.00000 96 D22 0.10774 -0.04159 0.000001000.00000 97 D23 -0.04365 -0.01751 0.000001000.00000 98 D24 -0.01409 -0.01086 0.000001000.00000 99 D25 0.02123 -0.02567 0.000001000.00000 100 D26 -0.10075 -0.03116 0.000001000.00000 101 D27 -0.07119 -0.02451 0.000001000.00000 102 D28 -0.03587 -0.03932 0.000001000.00000 103 D29 0.13945 -0.01877 0.000001000.00000 104 D30 0.01551 -0.01726 0.000001000.00000 105 D31 0.04953 0.07905 0.000001000.00000 106 D32 -0.07441 0.08056 0.000001000.00000 107 D33 0.04852 0.00101 0.000001000.00000 108 D34 -0.07542 0.00252 0.000001000.00000 109 D35 0.04504 -0.02400 0.000001000.00000 110 D36 0.00508 -0.01989 0.000001000.00000 111 D37 -0.03751 -0.01197 0.000001000.00000 112 D38 -0.04856 0.00367 0.000001000.00000 113 D39 -0.08851 0.00778 0.000001000.00000 114 D40 -0.13111 0.01570 0.000001000.00000 115 D41 0.10850 -0.00006 0.000001000.00000 116 D42 0.06854 0.00405 0.000001000.00000 117 D43 0.02594 0.01197 0.000001000.00000 118 D44 0.03262 -0.01877 0.000001000.00000 119 D45 0.02749 -0.04918 0.000001000.00000 120 D46 -0.00278 0.00635 0.000001000.00000 121 D47 -0.00791 -0.02406 0.000001000.00000 122 D48 0.03042 -0.10084 0.000001000.00000 123 D49 0.02529 -0.13125 0.000001000.00000 124 D50 -0.00746 0.00043 0.000001000.00000 125 D51 -0.00806 0.01183 0.000001000.00000 126 D52 -0.01719 0.02958 0.000001000.00000 127 D53 -0.01018 0.06928 0.000001000.00000 128 D54 -0.01078 0.08068 0.000001000.00000 129 D55 -0.01991 0.09843 0.000001000.00000 130 D56 0.02243 -0.03730 0.000001000.00000 131 D57 0.02183 -0.02589 0.000001000.00000 132 D58 0.01271 -0.00814 0.000001000.00000 133 D59 -0.00177 0.01534 0.000001000.00000 134 D60 -0.00284 -0.02275 0.000001000.00000 135 D61 0.00172 0.04272 0.000001000.00000 136 D62 0.00065 0.00464 0.000001000.00000 137 D63 -0.07713 0.03866 0.000001000.00000 138 D64 0.00309 -0.02116 0.000001000.00000 139 D65 -0.03475 0.07921 0.000001000.00000 140 D66 -0.07390 0.07910 0.000001000.00000 141 D67 0.00632 0.01928 0.000001000.00000 142 D68 -0.03152 0.11965 0.000001000.00000 143 D69 0.07368 -0.03452 0.000001000.00000 144 D70 0.06664 -0.01158 0.000001000.00000 145 D71 0.06652 -0.02404 0.000001000.00000 146 D72 0.03337 -0.07195 0.000001000.00000 147 D73 0.02633 -0.04901 0.000001000.00000 148 D74 0.02621 -0.06147 0.000001000.00000 149 D75 -0.00633 0.02964 0.000001000.00000 150 D76 -0.01337 0.05259 0.000001000.00000 151 D77 -0.01350 0.04012 0.000001000.00000 152 D78 -0.00689 -0.01012 0.000001000.00000 153 D79 -0.00825 -0.03089 0.000001000.00000 154 D80 0.00404 -0.01752 0.000001000.00000 155 D81 -0.00744 0.01699 0.000001000.00000 156 D82 -0.00880 -0.00378 0.000001000.00000 157 D83 0.00349 0.00960 0.000001000.00000 158 D84 -0.01940 0.00883 0.000001000.00000 159 D85 -0.02075 -0.01194 0.000001000.00000 160 D86 -0.00847 0.00143 0.000001000.00000 RFO step: Lambda0=4.502717388D-06 Lambda=-7.12446451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08429149 RMS(Int)= 0.00403579 Iteration 2 RMS(Cart)= 0.00452660 RMS(Int)= 0.00111520 Iteration 3 RMS(Cart)= 0.00001719 RMS(Int)= 0.00111505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64117 0.00327 0.00000 -0.00763 -0.00750 2.63367 R2 2.63535 0.00163 0.00000 0.00209 0.00207 2.63743 R3 2.01656 -0.00031 0.00000 -0.00401 -0.00401 2.01255 R4 2.53392 0.02232 0.00000 0.04762 0.04742 2.58134 R5 2.80332 0.00145 0.00000 -0.00803 -0.00822 2.79510 R6 4.21238 0.00427 0.00000 0.01317 0.01300 4.22537 R7 2.01012 -0.00001 0.00000 0.00308 0.00308 2.01320 R8 2.79145 0.00044 0.00000 0.00878 0.00892 2.80037 R9 4.29787 0.00449 0.00000 -0.11151 -0.11139 4.18648 R10 2.25100 0.00043 0.00000 0.00109 0.00109 2.25209 R11 2.25027 0.00035 0.00000 0.00189 0.00189 2.25216 R12 2.57089 0.00565 0.00000 0.01701 0.01738 2.58828 R13 2.02979 -0.00009 0.00000 -0.00013 -0.00013 2.02965 R14 2.86223 0.00683 0.00000 0.00388 0.00381 2.86604 R15 2.63628 0.00763 0.00000 -0.00445 -0.00478 2.63150 R16 2.02392 0.00077 0.00000 0.00189 0.00189 2.02582 R17 2.51870 0.03432 0.00000 0.05995 0.05925 2.57795 R18 2.02592 0.00048 0.00000 0.00008 0.00008 2.02599 R19 2.02800 0.00122 0.00000 0.00125 0.00125 2.02925 R20 2.87250 0.00162 0.00000 -0.00377 -0.00336 2.86914 R21 2.04739 -0.00105 0.00000 -0.00284 -0.00284 2.04455 R22 2.04995 0.00052 0.00000 -0.00012 -0.00012 2.04983 R23 2.91584 0.01143 0.00000 0.02630 0.02674 2.94258 R24 2.04098 0.00018 0.00000 0.00328 0.00328 2.04426 R25 2.05374 -0.00116 0.00000 -0.00323 -0.00323 2.05051 A1 1.91906 0.00533 0.00000 0.01070 0.01084 1.92990 A2 2.22115 -0.00038 0.00000 -0.00434 -0.00616 2.21499 A3 2.07308 0.00214 0.00000 0.03045 0.02975 2.10283 A4 1.58605 -0.00164 0.00000 -0.02719 -0.02537 1.56068 A5 1.88762 -0.00140 0.00000 0.00265 0.00330 1.89092 A6 1.88834 0.00122 0.00000 -0.01063 -0.01367 1.87467 A7 1.66049 0.00009 0.00000 -0.01808 -0.01707 1.64343 A8 2.21286 0.00111 0.00000 0.00151 0.00112 2.21399 A9 1.90425 -0.00268 0.00000 -0.01631 -0.01681 1.88743 A10 1.86415 -0.00141 0.00000 0.01984 0.01685 1.88100 A11 2.10149 0.00175 0.00000 -0.00145 -0.00152 2.09997 A12 1.58976 -0.00189 0.00000 -0.03047 -0.02948 1.56028 A13 1.59245 0.00354 0.00000 0.06134 0.06351 1.65596 A14 1.84396 -0.00014 0.00000 0.00787 0.00780 1.85176 A15 2.14115 -0.00025 0.00000 -0.00137 -0.00140 2.13974 A16 2.29803 0.00040 0.00000 -0.00662 -0.00661 2.29142 A17 1.85042 -0.00085 0.00000 0.00073 0.00011 1.85053 A18 2.14299 0.00030 0.00000 -0.00484 -0.00457 2.13842 A19 2.28966 0.00057 0.00000 0.00429 0.00456 2.29423 A20 1.68813 0.00228 0.00000 0.02178 0.02297 1.71111 A21 1.73445 -0.00085 0.00000 -0.01248 -0.01093 1.72352 A22 1.69972 -0.00286 0.00000 -0.06497 -0.06711 1.63262 A23 2.09663 -0.00263 0.00000 -0.01703 -0.01801 2.07863 A24 2.06757 0.00146 0.00000 0.03059 0.02996 2.09753 A25 2.02348 0.00180 0.00000 0.01143 0.01143 2.03491 A26 2.06864 0.00042 0.00000 0.00729 0.00684 2.07547 A27 2.11050 -0.00112 0.00000 -0.01286 -0.01282 2.09768 A28 2.08731 0.00055 0.00000 0.00000 -0.00008 2.08723 A29 2.08565 -0.00203 0.00000 -0.01088 -0.01231 2.07334 A30 2.08560 -0.00050 0.00000 0.00004 0.00069 2.08629 A31 2.08606 0.00251 0.00000 0.00738 0.00797 2.09404 A32 1.72963 -0.00160 0.00000 -0.01746 -0.01713 1.71250 A33 1.75802 -0.00103 0.00000 -0.03576 -0.03458 1.72344 A34 1.56910 0.00099 0.00000 0.07433 0.07312 1.64222 A35 2.06058 0.00199 0.00000 0.01476 0.01414 2.07472 A36 2.12057 -0.00239 0.00000 -0.02005 -0.02110 2.09947 A37 2.03446 0.00097 0.00000 -0.00349 -0.00194 2.03252 A38 1.94137 -0.00017 0.00000 -0.01163 -0.01024 1.93113 A39 1.83676 -0.00179 0.00000 0.02868 0.02986 1.86661 A40 1.96690 0.00383 0.00000 -0.00257 -0.00763 1.95927 A41 1.86709 0.00035 0.00000 -0.00419 -0.00474 1.86235 A42 1.95986 -0.00276 0.00000 -0.01996 -0.01943 1.94043 A43 1.88375 0.00045 0.00000 0.01399 0.01590 1.89965 A44 1.95005 -0.00038 0.00000 0.01707 0.01289 1.96294 A45 1.93342 -0.00046 0.00000 0.00083 0.00220 1.93561 A46 1.87005 0.00080 0.00000 -0.01207 -0.01084 1.85921 A47 1.94514 0.00052 0.00000 -0.00648 -0.00589 1.93925 A48 1.90026 -0.00002 0.00000 -0.00262 -0.00073 1.89953 A49 1.86083 -0.00044 0.00000 0.00219 0.00153 1.86235 D1 -0.18448 0.00079 0.00000 0.02918 0.03019 -0.15429 D2 2.96628 0.00002 0.00000 0.04175 0.04305 3.00933 D3 0.18111 -0.00086 0.00000 -0.02074 -0.02152 0.15959 D4 -2.97517 0.00037 0.00000 -0.00938 -0.01078 -2.98595 D5 -0.10678 0.00075 0.00000 0.13566 0.13538 0.02860 D6 2.65257 0.00148 0.00000 0.08869 0.08881 2.74139 D7 -1.93089 0.00393 0.00000 0.15906 0.16025 -1.77063 D8 -2.76627 -0.00061 0.00000 0.06291 0.06257 -2.70371 D9 -0.00691 0.00013 0.00000 0.01595 0.01600 0.00908 D10 1.69281 0.00258 0.00000 0.08632 0.08744 1.78025 D11 1.73762 -0.00063 0.00000 0.08653 0.08592 1.82354 D12 -1.78620 0.00010 0.00000 0.03956 0.03935 -1.74685 D13 -0.08648 0.00256 0.00000 0.10993 0.11079 0.02431 D14 -2.81194 0.00034 0.00000 -0.05181 -0.05270 -2.86463 D15 0.34606 -0.00102 0.00000 -0.06439 -0.06467 0.28139 D16 -0.10489 0.00086 0.00000 0.00342 0.00366 -0.10123 D17 3.05310 -0.00050 0.00000 -0.00916 -0.00831 3.04480 D18 1.83353 0.00190 0.00000 -0.01440 -0.01684 1.81669 D19 -1.29166 0.00054 0.00000 -0.02698 -0.02881 -1.32047 D20 -2.95507 0.00131 0.00000 -0.12430 -0.12415 -3.07923 D21 -0.82364 -0.00103 0.00000 -0.13922 -0.13953 -0.96318 D22 1.23465 -0.00009 0.00000 -0.14685 -0.14532 1.08933 D23 1.05967 0.00208 0.00000 -0.10440 -0.10324 0.95643 D24 -3.09209 -0.00025 0.00000 -0.11932 -0.11862 3.07248 D25 -1.03379 0.00069 0.00000 -0.12696 -0.12441 -1.15820 D26 -0.87814 0.00329 0.00000 -0.09790 -0.09752 -0.97566 D27 1.25329 0.00095 0.00000 -0.11282 -0.11290 1.14039 D28 -2.97160 0.00189 0.00000 -0.12045 -0.11869 -3.09029 D29 0.11579 -0.00113 0.00000 -0.02888 -0.02930 0.08649 D30 -3.03613 -0.00027 0.00000 -0.04299 -0.04366 -3.07980 D31 2.90370 -0.00053 0.00000 -0.07128 -0.07128 2.83242 D32 -0.24822 0.00033 0.00000 -0.08539 -0.08565 -0.33387 D33 -1.77398 -0.00057 0.00000 -0.07063 -0.06829 -1.84227 D34 1.35728 0.00029 0.00000 -0.08474 -0.08265 1.27463 D35 -0.89824 0.00035 0.00000 -0.10624 -0.10691 -1.00515 D36 -3.01034 -0.00094 0.00000 -0.10561 -0.10713 -3.11747 D37 1.22984 -0.00205 0.00000 -0.11440 -0.11616 1.11367 D38 3.13077 0.00030 0.00000 -0.10090 -0.10055 3.03022 D39 1.01867 -0.00099 0.00000 -0.10027 -0.10077 0.91790 D40 -1.02434 -0.00209 0.00000 -0.10906 -0.10981 -1.13415 D41 1.02856 -0.00150 0.00000 -0.10047 -0.09943 0.92913 D42 -1.08353 -0.00279 0.00000 -0.09984 -0.09965 -1.18318 D43 -3.12655 -0.00390 0.00000 -0.10863 -0.10868 3.04795 D44 -1.17188 0.00021 0.00000 0.04446 0.04604 -1.12584 D45 1.77335 -0.00060 0.00000 0.01217 0.01374 1.78709 D46 -3.00371 0.00051 0.00000 0.05025 0.04982 -2.95390 D47 -0.05849 -0.00029 0.00000 0.01796 0.01752 -0.04097 D48 0.61168 -0.00144 0.00000 -0.01112 -0.01179 0.59989 D49 -2.72628 -0.00225 0.00000 -0.04341 -0.04409 -2.77037 D50 -1.13231 0.00151 0.00000 0.15302 0.15225 -0.98007 D51 3.13504 0.00218 0.00000 0.14756 0.14620 -3.00195 D52 1.08648 0.00073 0.00000 0.11450 0.11240 1.19889 D53 -2.90912 0.00017 0.00000 0.15790 0.15886 -2.75027 D54 1.35823 0.00083 0.00000 0.15243 0.15281 1.51103 D55 -0.69033 -0.00062 0.00000 0.11938 0.11902 -0.57131 D56 0.68677 -0.00052 0.00000 0.10699 0.10679 0.79356 D57 -1.32907 0.00015 0.00000 0.10152 0.10074 -1.22833 D58 2.90556 -0.00131 0.00000 0.06847 0.06695 2.97251 D59 0.03618 -0.00035 0.00000 -0.02925 -0.02918 0.00699 D60 2.93429 -0.00009 0.00000 -0.04420 -0.04426 2.89003 D61 -2.91172 0.00063 0.00000 0.00410 0.00439 -2.90733 D62 -0.01361 0.00089 0.00000 -0.01085 -0.01069 -0.02429 D63 1.08719 0.00086 0.00000 0.04745 0.04630 1.13349 D64 2.96164 -0.00066 0.00000 -0.00049 -0.00048 2.96116 D65 -0.57990 0.00121 0.00000 -0.02581 -0.02501 -0.60491 D66 -1.81086 0.00103 0.00000 0.06343 0.06248 -1.74838 D67 0.06360 -0.00049 0.00000 0.01550 0.01570 0.07930 D68 2.80524 0.00138 0.00000 -0.00983 -0.00882 2.79642 D69 -1.32546 0.00047 0.00000 0.10682 0.10896 -1.21650 D70 0.85455 0.00053 0.00000 0.11162 0.11255 0.96710 D71 2.87777 0.00022 0.00000 0.10778 0.10933 2.98711 D72 0.43087 -0.00106 0.00000 0.13030 0.13068 0.56155 D73 2.61088 -0.00100 0.00000 0.13510 0.13427 2.74515 D74 -1.64909 -0.00132 0.00000 0.13126 0.13106 -1.51803 D75 -3.10502 0.00102 0.00000 0.10937 0.11037 -2.99465 D76 -0.92501 0.00108 0.00000 0.11417 0.11396 -0.81105 D77 1.09821 0.00076 0.00000 0.11033 0.11075 1.20896 D78 0.17671 -0.00136 0.00000 -0.16734 -0.16746 0.00925 D79 -1.99677 -0.00086 0.00000 -0.17637 -0.17559 -2.17236 D80 2.23869 -0.00061 0.00000 -0.17362 -0.17356 2.06513 D81 2.38565 -0.00072 0.00000 -0.20172 -0.20258 2.18307 D82 0.21217 -0.00023 0.00000 -0.21074 -0.21071 0.00146 D83 -1.83556 0.00002 0.00000 -0.20800 -0.20868 -2.04424 D84 -1.84387 -0.00161 0.00000 -0.20959 -0.20979 -2.05366 D85 2.26585 -0.00111 0.00000 -0.21862 -0.21792 2.04792 D86 0.21811 -0.00086 0.00000 -0.21587 -0.21589 0.00222 Item Value Threshold Converged? Maximum Force 0.034319 0.000450 NO RMS Force 0.003790 0.000300 NO Maximum Displacement 0.355955 0.001800 NO RMS Displacement 0.084624 0.001200 NO Predicted change in Energy=-5.028012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.894555 -0.022642 -0.527135 2 6 0 -0.294373 0.652336 0.975991 3 1 0 0.084189 1.278659 1.749697 4 6 0 -0.261017 -0.712642 0.935440 5 1 0 0.127430 -1.364769 1.682960 6 6 0 -1.336252 -1.173656 0.025859 7 6 0 -1.397011 1.117021 0.106507 8 8 0 -1.706538 -2.269147 -0.262354 9 8 0 -1.842535 2.204957 -0.089115 10 6 0 1.312947 1.401614 -0.385874 11 6 0 0.928462 0.736763 -1.519939 12 6 0 0.974584 -0.654943 -1.532880 13 6 0 1.393749 -1.308947 -0.411450 14 1 0 1.117052 2.454620 -0.305996 15 1 0 0.405561 1.256329 -2.298297 16 1 0 0.467530 -1.193353 -2.309045 17 1 0 1.272749 -2.374548 -0.356907 18 6 0 2.431631 0.851726 0.478059 19 1 0 2.357848 1.234901 1.487169 20 1 0 3.362331 1.229372 0.068415 21 6 0 2.473126 -0.704839 0.468995 22 1 0 2.418648 -1.101914 1.473786 23 1 0 3.423759 -1.027543 0.057212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.296860 0.000000 3 H 3.285236 1.064994 0.000000 4 C 2.298624 1.365987 2.178867 0.000000 5 H 3.282415 2.178631 2.644624 1.065339 0.000000 6 C 1.393678 2.307057 3.317096 1.481891 2.219206 7 C 1.395666 1.479103 2.218142 2.307656 3.311858 8 O 2.269856 3.473150 4.454434 2.438637 2.822337 9 O 2.270851 2.437599 2.819844 3.473225 4.445667 10 C 3.512339 2.235972 2.466906 2.948442 3.652177 11 C 3.087357 2.780669 3.420083 3.089420 3.913649 12 C 3.105364 3.100591 3.912408 2.760914 3.400464 13 C 3.532833 2.936219 3.616796 2.215388 2.448109 14 H 3.905829 2.623707 2.583711 3.670393 4.418487 15 H 3.172273 3.402305 4.060793 3.844246 4.774717 16 H 3.182014 3.844285 4.767723 3.359843 4.010132 17 H 3.948703 3.659852 4.381368 2.604714 2.548033 18 C 4.526679 2.778272 2.703668 3.147507 3.416721 19 H 4.870500 2.763144 2.289184 3.309952 3.430945 20 H 5.436640 3.811581 3.684474 4.201404 4.449821 21 C 4.531479 3.123783 3.358792 2.773656 2.722408 22 H 4.875678 3.268896 3.345588 2.760789 2.315714 23 H 5.443872 4.182182 4.397249 3.801055 3.690876 6 7 8 9 10 6 C 0.000000 7 C 2.292902 0.000000 8 O 1.191754 3.420234 0.000000 9 O 3.418270 1.191790 4.479521 0.000000 10 C 3.717498 2.768989 4.754685 3.269631 0.000000 11 C 3.341874 2.863170 4.190494 3.446922 1.369656 12 C 2.835260 3.384067 3.377619 4.266104 2.378978 13 C 2.768113 3.733891 3.249000 4.788001 2.711885 14 H 4.392404 2.877471 5.503502 2.978007 1.074047 15 H 3.786878 3.008613 4.586394 3.291552 2.121749 16 H 2.950558 3.827431 3.173775 4.670439 3.338737 17 H 2.897506 4.419663 2.982650 5.545139 3.776487 18 C 4.301582 3.855766 5.235696 4.519006 1.516645 19 H 4.645746 4.002385 5.644327 4.590087 2.151256 20 H 5.277597 4.760820 6.167858 5.297849 2.106186 21 C 3.863614 4.292846 4.522336 5.234818 2.552246 22 H 4.025037 4.620864 4.625341 5.615669 3.308861 23 H 4.762356 5.276495 5.288067 6.180964 3.248485 11 12 13 14 15 11 C 0.000000 12 C 1.392530 0.000000 13 C 2.372797 1.364195 0.000000 14 H 2.111932 3.345881 3.775197 0.000000 15 H 1.072015 2.136027 3.334269 2.431334 0.000000 16 H 2.135531 1.072110 2.114737 4.212100 2.450489 17 H 3.339376 2.104485 1.073835 4.831945 4.207645 18 C 2.502944 2.904637 2.556743 2.216332 3.460754 19 H 3.366599 3.821731 3.317440 2.498546 4.259300 20 H 2.947753 3.437459 3.247867 2.585090 3.787418 21 C 2.901734 2.501124 1.518282 3.524447 3.972268 22 H 3.816252 3.365286 2.155782 4.184580 4.882873 23 H 3.438995 2.943753 2.102325 4.192645 4.458028 16 17 18 19 20 16 H 0.000000 17 H 2.419595 0.000000 18 C 3.975926 3.528317 0.000000 19 H 4.886815 4.195972 1.081929 0.000000 20 H 4.461141 4.187540 1.084724 1.738356 0.000000 21 C 3.461006 2.216065 1.557145 2.193755 2.166177 22 H 4.257351 2.506815 2.192796 2.337645 2.881059 23 H 3.790245 2.571529 2.166352 2.880902 2.257778 21 22 23 21 C 0.000000 22 H 1.081777 0.000000 23 H 1.085083 1.738522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.999156 -0.007184 0.357469 2 6 0 0.346520 0.691022 -1.076709 3 1 0 -0.064719 1.338161 -1.815833 4 6 0 0.340857 -0.674911 -1.087472 5 1 0 -0.054656 -1.306236 -1.849014 6 6 0 1.448800 -1.147743 -0.224399 7 6 0 1.462745 1.145109 -0.219043 8 8 0 1.847929 -2.245500 0.012046 9 8 0 1.892060 2.233801 0.006354 10 6 0 -1.238111 1.355390 0.354069 11 6 0 -0.810570 0.656305 1.451543 12 6 0 -0.829209 -0.735552 1.412510 13 6 0 -1.265383 -1.355296 0.278183 14 1 0 -1.064973 2.414449 0.309410 15 1 0 -0.277270 1.156783 2.235335 16 1 0 -0.291196 -1.292320 2.154111 17 1 0 -1.125148 -2.415384 0.179854 18 6 0 -2.368566 0.815641 -0.500889 19 1 0 -2.329263 1.237987 -1.496202 20 1 0 -3.295163 1.158446 -0.053084 21 6 0 -2.379472 -0.740685 -0.550212 22 1 0 -2.344150 -1.098429 -1.570513 23 1 0 -3.312291 -1.098073 -0.126504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386121 0.8960848 0.6735884 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 825.3630030575 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= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.023413 -0.002253 0.012816 Ang= -3.07 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) = -605.610175771 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 8 -0.000353833 0.000024336 0.000793111 2 6 0.000520786 0.005031094 0.000174040 3 1 -0.000403820 0.000011616 0.000132303 4 6 -0.000622024 -0.004935085 0.000745041 5 1 0.000343896 -0.000025824 -0.000204161 6 6 0.000925867 -0.000318193 -0.001505887 7 6 -0.000542759 0.000116460 -0.000421600 8 8 -0.000583083 0.000210913 0.000593094 9 8 0.000425535 -0.000230040 -0.000371352 10 6 -0.000362886 0.001651269 0.000504448 11 6 0.001011758 0.002916165 -0.002162987 12 6 -0.002792363 0.001367717 -0.004982346 13 6 0.002451530 -0.004917908 0.005773324 14 1 -0.000005171 0.000033457 0.000135949 15 1 -0.001036663 0.000100211 0.000623808 16 1 0.000445067 -0.000001304 -0.000450208 17 1 -0.000231382 -0.000268055 0.000779262 18 6 -0.000059145 0.000526980 0.000608935 19 1 0.000079406 -0.000165636 -0.000161541 20 1 0.000056280 0.000187085 -0.000257444 21 6 0.000968308 -0.001248832 -0.000450340 22 1 -0.000478984 -0.000264615 -0.000214325 23 1 0.000243680 0.000198189 0.000318876 ------------------------------------------------------------------- Cartesian Forces: Max 0.005773324 RMS 0.001609994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121145 RMS 0.000803069 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 21 22 26 27 28 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07214 0.00113 0.00441 0.01123 0.01390 Eigenvalues --- 0.01510 0.01729 0.01951 0.02133 0.02485 Eigenvalues --- 0.02922 0.03208 0.03575 0.03663 0.04341 Eigenvalues --- 0.04836 0.05059 0.05098 0.05744 0.06395 Eigenvalues --- 0.07001 0.07138 0.07435 0.07912 0.08262 Eigenvalues --- 0.09045 0.09346 0.09543 0.10816 0.10938 Eigenvalues --- 0.11359 0.12603 0.13012 0.14552 0.15473 Eigenvalues --- 0.15723 0.20672 0.21594 0.23792 0.24976 Eigenvalues --- 0.25848 0.28946 0.29420 0.30302 0.34400 Eigenvalues --- 0.35527 0.35546 0.35782 0.35800 0.35813 Eigenvalues --- 0.35832 0.36002 0.36038 0.37047 0.37100 Eigenvalues --- 0.37176 0.42015 0.43937 0.45511 0.58029 Eigenvalues --- 0.65940 1.10361 1.150011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 D8 1 0.62679 0.55562 -0.17990 -0.14101 -0.12639 R15 D68 R17 R12 D6 1 0.12504 0.11998 -0.11397 -0.10187 0.09712 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07682 0.03026 -0.00119 -0.07214 2 R2 0.07578 0.03508 -0.00001 0.00113 3 R3 0.00138 -0.00431 -0.00059 0.00441 4 R4 0.00016 -0.17990 0.00028 0.01123 5 R5 -0.00059 -0.00539 0.00071 0.01390 6 R6 -0.49777 0.62679 -0.00040 0.01510 7 R7 0.00135 -0.00336 0.00003 0.01729 8 R8 -0.00046 -0.00239 0.00045 0.01951 9 R9 -0.43298 0.55562 0.00019 0.02133 10 R10 -0.00020 0.00672 0.00014 0.02485 11 R11 -0.00020 0.00714 0.00029 0.02922 12 R12 0.00821 -0.10187 0.00032 0.03208 13 R13 0.00047 -0.00215 0.00031 0.03575 14 R14 0.00288 -0.00641 0.00045 0.03663 15 R15 -0.10441 0.12504 -0.00033 0.04341 16 R16 -0.00009 0.00326 -0.00014 0.04836 17 R17 0.01136 -0.11397 0.00004 0.05059 18 R18 -0.00009 0.00144 0.00043 0.05098 19 R19 0.00049 -0.00336 -0.00044 0.05744 20 R20 0.00821 -0.00080 0.00027 0.06395 21 R21 0.00017 0.00043 0.00004 0.07001 22 R22 -0.00026 0.00043 -0.00013 0.07138 23 R23 -0.09978 0.02122 -0.00034 0.07435 24 R24 0.00019 -0.00080 0.00016 0.07912 25 R25 -0.00029 0.00131 -0.00002 0.08262 26 A1 0.04711 -0.03800 0.00003 0.09045 27 A2 0.06733 0.00021 -0.00028 0.09346 28 A3 -0.14819 0.00844 -0.00035 0.09543 29 A4 0.02734 -0.03717 0.00076 0.10816 30 A5 0.03624 0.03244 -0.00069 0.10938 31 A6 0.01021 -0.00964 -0.00005 0.11359 32 A7 0.05146 -0.05465 -0.00032 0.12603 33 A8 0.07248 -0.00198 0.00060 0.13012 34 A9 0.03765 0.03500 -0.00041 0.14552 35 A10 0.06619 -0.01515 -0.00028 0.15473 36 A11 -0.15752 0.01079 -0.00026 0.15723 37 A12 -0.00805 -0.05512 0.00065 0.20672 38 A13 0.03252 -0.02895 -0.00042 0.21594 39 A14 -0.08212 -0.01146 -0.00059 0.23792 40 A15 0.06949 0.01896 0.00005 0.24976 41 A16 0.00998 -0.00735 0.00011 0.25848 42 A17 -0.08149 -0.00891 -0.00008 0.28946 43 A18 0.07012 0.01432 0.00016 0.29420 44 A19 0.01091 -0.00543 -0.00076 0.30302 45 A20 0.01187 -0.03609 0.00372 0.34400 46 A21 0.01968 -0.00968 -0.00060 0.35527 47 A22 0.00894 -0.05279 -0.00026 0.35546 48 A23 0.02044 0.01585 -0.00025 0.35782 49 A24 -0.06805 0.02471 -0.00034 0.35800 50 A25 0.03077 -0.00098 0.00022 0.35813 51 A26 0.02489 0.01522 0.00015 0.35832 52 A27 -0.00471 -0.00091 0.00012 0.36002 53 A28 -0.02016 -0.02281 0.00033 0.36038 54 A29 0.02769 0.01082 0.00096 0.37047 55 A30 -0.02046 -0.01824 -0.00112 0.37100 56 A31 -0.00697 -0.00027 -0.00253 0.37176 57 A32 -0.01713 -0.01964 0.00660 0.42015 58 A33 0.07390 -0.04753 0.00474 0.43937 59 A34 -0.01349 -0.03222 0.00124 0.45511 60 A35 0.02381 0.01553 -0.00017 0.58029 61 A36 -0.07569 0.02069 0.00218 0.65940 62 A37 0.03397 0.00460 0.00011 1.10361 63 A38 -0.00041 0.00779 -0.00002 1.15001 64 A39 0.00014 -0.01317 0.000001000.00000 65 A40 0.01966 0.00828 0.000001000.00000 66 A41 0.00075 -0.00576 0.000001000.00000 67 A42 -0.01724 0.01085 0.000001000.00000 68 A43 -0.00320 -0.01016 0.000001000.00000 69 A44 0.02543 0.01490 0.000001000.00000 70 A45 -0.00415 0.00132 0.000001000.00000 71 A46 0.00046 -0.00493 0.000001000.00000 72 A47 -0.01822 0.00664 0.000001000.00000 73 A48 -0.00557 -0.01101 0.000001000.00000 74 A49 0.00161 -0.00914 0.000001000.00000 75 D1 -0.23665 0.04870 0.000001000.00000 76 D2 -0.12457 0.04276 0.000001000.00000 77 D3 0.23536 -0.05682 0.000001000.00000 78 D4 0.12618 -0.06013 0.000001000.00000 79 D5 0.00376 -0.01573 0.000001000.00000 80 D6 -0.15553 0.09712 0.000001000.00000 81 D7 -0.07774 0.07232 0.000001000.00000 82 D8 0.15781 -0.12639 0.000001000.00000 83 D9 -0.00149 -0.01354 0.000001000.00000 84 D10 0.07630 -0.03834 0.000001000.00000 85 D11 0.08230 -0.07372 0.000001000.00000 86 D12 -0.07699 0.03914 0.000001000.00000 87 D13 0.00080 0.01433 0.000001000.00000 88 D14 -0.05020 -0.06047 0.000001000.00000 89 D15 0.07245 -0.05681 0.000001000.00000 90 D16 -0.13654 0.03898 0.000001000.00000 91 D17 -0.01389 0.04263 0.000001000.00000 92 D18 -0.09895 0.01434 0.000001000.00000 93 D19 0.02371 0.01799 0.000001000.00000 94 D20 0.04903 -0.03248 0.000001000.00000 95 D21 0.07862 -0.02803 0.000001000.00000 96 D22 0.11490 -0.04136 0.000001000.00000 97 D23 -0.03656 -0.01576 0.000001000.00000 98 D24 -0.00697 -0.01130 0.000001000.00000 99 D25 0.02931 -0.02463 0.000001000.00000 100 D26 -0.09587 -0.02863 0.000001000.00000 101 D27 -0.06628 -0.02418 0.000001000.00000 102 D28 -0.03000 -0.03751 0.000001000.00000 103 D29 0.14011 -0.01657 0.000001000.00000 104 D30 0.01532 -0.00946 0.000001000.00000 105 D31 0.05574 0.08328 0.000001000.00000 106 D32 -0.06905 0.09040 0.000001000.00000 107 D33 0.04858 0.00327 0.000001000.00000 108 D34 -0.07621 0.01039 0.000001000.00000 109 D35 0.04851 -0.02272 0.000001000.00000 110 D36 0.00905 -0.02142 0.000001000.00000 111 D37 -0.03480 -0.01167 0.000001000.00000 112 D38 -0.04254 0.00532 0.000001000.00000 113 D39 -0.08201 0.00662 0.000001000.00000 114 D40 -0.12586 0.01636 0.000001000.00000 115 D41 0.11518 0.00069 0.000001000.00000 116 D42 0.07571 0.00199 0.000001000.00000 117 D43 0.03186 0.01173 0.000001000.00000 118 D44 0.03219 -0.01751 0.000001000.00000 119 D45 0.02962 -0.06244 0.000001000.00000 120 D46 -0.00431 0.01140 0.000001000.00000 121 D47 -0.00688 -0.03354 0.000001000.00000 122 D48 0.03409 -0.09607 0.000001000.00000 123 D49 0.03151 -0.14101 0.000001000.00000 124 D50 -0.01228 -0.00110 0.000001000.00000 125 D51 -0.01303 0.00915 0.000001000.00000 126 D52 -0.02059 0.02523 0.000001000.00000 127 D53 -0.01930 0.06868 0.000001000.00000 128 D54 -0.02005 0.07892 0.000001000.00000 129 D55 -0.02761 0.09501 0.000001000.00000 130 D56 0.01977 -0.03985 0.000001000.00000 131 D57 0.01902 -0.02961 0.000001000.00000 132 D58 0.01146 -0.01352 0.000001000.00000 133 D59 0.00205 0.00590 0.000001000.00000 134 D60 0.00220 -0.02713 0.000001000.00000 135 D61 0.00259 0.04768 0.000001000.00000 136 D62 0.00274 0.01465 0.000001000.00000 137 D63 -0.07902 0.03889 0.000001000.00000 138 D64 0.00464 -0.02454 0.000001000.00000 139 D65 -0.03407 0.08409 0.000001000.00000 140 D66 -0.07717 0.07478 0.000001000.00000 141 D67 0.00649 0.01135 0.000001000.00000 142 D68 -0.03221 0.11998 0.000001000.00000 143 D69 0.07198 -0.03595 0.000001000.00000 144 D70 0.06397 -0.01487 0.000001000.00000 145 D71 0.06401 -0.02784 0.000001000.00000 146 D72 0.02878 -0.07469 0.000001000.00000 147 D73 0.02076 -0.05361 0.000001000.00000 148 D74 0.02080 -0.06658 0.000001000.00000 149 D75 -0.01057 0.03386 0.000001000.00000 150 D76 -0.01859 0.05494 0.000001000.00000 151 D77 -0.01855 0.04197 0.000001000.00000 152 D78 -0.00206 -0.00969 0.000001000.00000 153 D79 -0.00180 -0.02793 0.000001000.00000 154 D80 0.01024 -0.01393 0.000001000.00000 155 D81 -0.00099 0.01508 0.000001000.00000 156 D82 -0.00072 -0.00315 0.000001000.00000 157 D83 0.01132 0.01085 0.000001000.00000 158 D84 -0.01210 0.00817 0.000001000.00000 159 D85 -0.01183 -0.01006 0.000001000.00000 160 D86 0.00021 0.00394 0.000001000.00000 RFO step: Lambda0=1.947580107D-05 Lambda=-4.19499221D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487892 RMS(Int)= 0.00009521 Iteration 2 RMS(Cart)= 0.00012676 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00054 0.00000 0.00089 0.00090 2.63457 R2 2.63743 0.00039 0.00000 -0.00178 -0.00178 2.63564 R3 2.01255 -0.00004 0.00000 0.00018 0.00018 2.01273 R4 2.58134 0.00449 0.00000 0.00899 0.00898 2.59032 R5 2.79510 0.00013 0.00000 0.00255 0.00254 2.79764 R6 4.22537 0.00013 0.00000 -0.00356 -0.00359 4.22178 R7 2.01320 0.00000 0.00000 -0.00051 -0.00051 2.01269 R8 2.80037 0.00009 0.00000 -0.00178 -0.00178 2.79859 R9 4.18648 0.00017 0.00000 0.02604 0.02607 4.21254 R10 2.25209 -0.00016 0.00000 0.00003 0.00003 2.25212 R11 2.25216 -0.00031 0.00000 -0.00007 -0.00007 2.25209 R12 2.58828 0.00110 0.00000 0.00215 0.00213 2.59041 R13 2.02965 0.00004 0.00000 -0.00006 -0.00006 2.02959 R14 2.86604 0.00132 0.00000 0.00229 0.00230 2.86834 R15 2.63150 0.00265 0.00000 0.00754 0.00752 2.63902 R16 2.02582 0.00010 0.00000 0.00028 0.00028 2.02609 R17 2.57795 0.00712 0.00000 0.01478 0.01478 2.59274 R18 2.02599 0.00012 0.00000 0.00019 0.00019 2.02618 R19 2.02925 0.00033 0.00000 0.00052 0.00052 2.02978 R20 2.86914 0.00023 0.00000 -0.00053 -0.00052 2.86862 R21 2.04455 -0.00021 0.00000 -0.00054 -0.00054 2.04401 R22 2.04983 0.00021 0.00000 0.00065 0.00065 2.05049 R23 2.94258 0.00235 0.00000 0.00581 0.00583 2.94840 R24 2.04426 -0.00008 0.00000 -0.00027 -0.00027 2.04399 R25 2.05051 0.00003 0.00000 -0.00013 -0.00013 2.05038 A1 1.92990 0.00114 0.00000 0.00224 0.00224 1.93215 A2 2.21499 -0.00016 0.00000 0.00094 0.00093 2.21592 A3 2.10283 0.00040 0.00000 -0.00022 -0.00022 2.10261 A4 1.56068 -0.00008 0.00000 -0.00124 -0.00121 1.55948 A5 1.89092 -0.00030 0.00000 -0.00277 -0.00277 1.88815 A6 1.87467 0.00043 0.00000 0.00372 0.00363 1.87830 A7 1.64343 -0.00014 0.00000 0.00286 0.00292 1.64634 A8 2.21399 0.00011 0.00000 0.00098 0.00096 2.21494 A9 1.88743 -0.00048 0.00000 0.00033 0.00032 1.88775 A10 1.88100 -0.00017 0.00000 -0.00279 -0.00286 1.87814 A11 2.09997 0.00038 0.00000 0.00274 0.00273 2.10270 A12 1.56028 -0.00024 0.00000 -0.00099 -0.00095 1.55932 A13 1.65596 0.00052 0.00000 -0.00580 -0.00577 1.65019 A14 1.85176 -0.00011 0.00000 0.00042 0.00039 1.85215 A15 2.13974 -0.00008 0.00000 -0.00095 -0.00097 2.13877 A16 2.29142 0.00020 0.00000 0.00081 0.00079 2.29221 A17 1.85053 -0.00020 0.00000 0.00152 0.00148 1.85201 A18 2.13842 0.00005 0.00000 -0.00007 -0.00006 2.13836 A19 2.29423 0.00015 0.00000 -0.00146 -0.00145 2.29278 A20 1.71111 0.00057 0.00000 -0.00304 -0.00305 1.70805 A21 1.72352 0.00000 0.00000 -0.00523 -0.00518 1.71834 A22 1.63262 -0.00066 0.00000 0.00825 0.00821 1.64082 A23 2.07863 -0.00047 0.00000 0.00191 0.00188 2.08050 A24 2.09753 0.00008 0.00000 -0.00230 -0.00228 2.09525 A25 2.03491 0.00042 0.00000 0.00041 0.00042 2.03533 A26 2.07547 -0.00004 0.00000 -0.00093 -0.00097 2.07450 A27 2.09768 -0.00029 0.00000 -0.00214 -0.00219 2.09549 A28 2.08723 0.00023 0.00000 -0.00071 -0.00078 2.08645 A29 2.07334 -0.00038 0.00000 0.00193 0.00196 2.07530 A30 2.08629 0.00009 0.00000 -0.00046 -0.00048 2.08581 A31 2.09404 0.00031 0.00000 -0.00014 -0.00016 2.09388 A32 1.71250 -0.00030 0.00000 -0.00266 -0.00266 1.70984 A33 1.72344 -0.00007 0.00000 -0.00421 -0.00416 1.71928 A34 1.64222 0.00015 0.00000 -0.00522 -0.00526 1.63695 A35 2.07472 0.00055 0.00000 0.00439 0.00435 2.07907 A36 2.09947 -0.00074 0.00000 -0.00168 -0.00169 2.09778 A37 2.03252 0.00027 0.00000 0.00220 0.00218 2.03470 A38 1.93113 -0.00020 0.00000 0.00101 0.00101 1.93214 A39 1.86661 -0.00047 0.00000 -0.00374 -0.00373 1.86288 A40 1.95927 0.00100 0.00000 0.00462 0.00461 1.96388 A41 1.86235 0.00018 0.00000 0.00097 0.00097 1.86332 A42 1.94043 -0.00053 0.00000 -0.00158 -0.00160 1.93883 A43 1.89965 -0.00002 0.00000 -0.00162 -0.00160 1.89805 A44 1.96294 0.00003 0.00000 -0.00034 -0.00035 1.96259 A45 1.93561 -0.00053 0.00000 -0.00527 -0.00527 1.93035 A46 1.85921 0.00043 0.00000 0.00723 0.00724 1.86645 A47 1.93925 0.00022 0.00000 -0.00033 -0.00035 1.93890 A48 1.89953 -0.00016 0.00000 -0.00127 -0.00126 1.89827 A49 1.86235 0.00001 0.00000 0.00041 0.00042 1.86277 D1 -0.15429 0.00018 0.00000 0.00655 0.00657 -0.14772 D2 3.00933 -0.00031 0.00000 -0.00501 -0.00497 3.00436 D3 0.15959 -0.00018 0.00000 -0.01141 -0.01144 0.14815 D4 -2.98595 -0.00008 0.00000 -0.01629 -0.01634 -3.00229 D5 0.02860 -0.00016 0.00000 -0.02462 -0.02462 0.00398 D6 2.74139 -0.00008 0.00000 -0.01392 -0.01391 2.72748 D7 -1.77063 0.00025 0.00000 -0.02142 -0.02140 -1.79203 D8 -2.70371 -0.00008 0.00000 -0.01907 -0.01907 -2.72278 D9 0.00908 0.00000 0.00000 -0.00837 -0.00837 0.00071 D10 1.78025 0.00033 0.00000 -0.01587 -0.01586 1.76439 D11 1.82354 0.00002 0.00000 -0.02269 -0.02272 1.80083 D12 -1.74685 0.00010 0.00000 -0.01199 -0.01201 -1.75887 D13 0.02431 0.00043 0.00000 -0.01949 -0.01950 0.00481 D14 -2.86463 0.00041 0.00000 0.01710 0.01709 -2.84754 D15 0.28139 0.00029 0.00000 0.02258 0.02259 0.30398 D16 -0.10123 0.00020 0.00000 0.01234 0.01235 -0.08888 D17 3.04480 0.00009 0.00000 0.01783 0.01785 3.06265 D18 1.81669 0.00054 0.00000 0.01687 0.01679 1.83348 D19 -1.32047 0.00043 0.00000 0.02236 0.02229 -1.29818 D20 -3.07923 0.00048 0.00000 0.02291 0.02292 -3.05631 D21 -0.96318 0.00014 0.00000 0.02274 0.02276 -0.94042 D22 1.08933 0.00043 0.00000 0.02407 0.02407 1.11341 D23 0.95643 0.00057 0.00000 0.02150 0.02152 0.97795 D24 3.07248 0.00023 0.00000 0.02133 0.02136 3.09384 D25 -1.15820 0.00053 0.00000 0.02266 0.02268 -1.13552 D26 -0.97566 0.00086 0.00000 0.02268 0.02270 -0.95297 D27 1.14039 0.00052 0.00000 0.02252 0.02253 1.16292 D28 -3.09029 0.00082 0.00000 0.02385 0.02385 -3.06644 D29 0.08649 -0.00019 0.00000 0.00125 0.00126 0.08775 D30 -3.07980 0.00035 0.00000 0.01418 0.01418 -3.06562 D31 2.83242 -0.00018 0.00000 0.01067 0.01068 2.84310 D32 -0.33387 0.00036 0.00000 0.02360 0.02360 -0.31027 D33 -1.84227 -0.00011 0.00000 0.00640 0.00645 -1.83581 D34 1.27463 0.00043 0.00000 0.01933 0.01937 1.29400 D35 -1.00515 0.00035 0.00000 0.02022 0.02018 -0.98497 D36 -3.11747 -0.00013 0.00000 0.01743 0.01740 -3.10006 D37 1.11367 -0.00043 0.00000 0.01695 0.01691 1.13059 D38 3.03022 0.00037 0.00000 0.02024 0.02022 3.05044 D39 0.91790 -0.00011 0.00000 0.01745 0.01745 0.93535 D40 -1.13415 -0.00041 0.00000 0.01697 0.01696 -1.11719 D41 0.92913 -0.00001 0.00000 0.01779 0.01777 0.94690 D42 -1.18318 -0.00048 0.00000 0.01500 0.01500 -1.16819 D43 3.04795 -0.00078 0.00000 0.01452 0.01451 3.06246 D44 -1.12584 0.00027 0.00000 -0.00690 -0.00684 -1.13268 D45 1.78709 -0.00017 0.00000 -0.02568 -0.02563 1.76146 D46 -2.95390 0.00005 0.00000 0.00058 0.00060 -2.95329 D47 -0.04097 -0.00038 0.00000 -0.01820 -0.01819 -0.05915 D48 0.59989 -0.00014 0.00000 0.00044 0.00044 0.60033 D49 -2.77037 -0.00057 0.00000 -0.01834 -0.01835 -2.78872 D50 -0.98007 0.00007 0.00000 -0.00627 -0.00631 -0.98637 D51 -3.00195 0.00023 0.00000 -0.00583 -0.00588 -3.00783 D52 1.19889 -0.00003 0.00000 -0.00413 -0.00419 1.19470 D53 -2.75027 -0.00022 0.00000 -0.00729 -0.00728 -2.75755 D54 1.51103 -0.00006 0.00000 -0.00686 -0.00685 1.50419 D55 -0.57131 -0.00032 0.00000 -0.00516 -0.00516 -0.57647 D56 0.79356 -0.00020 0.00000 -0.00779 -0.00779 0.78577 D57 -1.22833 -0.00004 0.00000 -0.00736 -0.00736 -1.23569 D58 2.97251 -0.00030 0.00000 -0.00566 -0.00567 2.96684 D59 0.00699 -0.00009 0.00000 -0.00140 -0.00140 0.00559 D60 2.89003 0.00005 0.00000 0.00433 0.00431 2.89434 D61 -2.90733 0.00041 0.00000 0.01745 0.01748 -2.88985 D62 -0.02429 0.00056 0.00000 0.02318 0.02319 -0.00110 D63 1.13349 -0.00006 0.00000 -0.00385 -0.00389 1.12960 D64 2.96116 -0.00017 0.00000 -0.00914 -0.00916 2.95200 D65 -0.60491 0.00012 0.00000 0.00438 0.00437 -0.60053 D66 -1.74838 -0.00017 0.00000 -0.00956 -0.00958 -1.75796 D67 0.07930 -0.00027 0.00000 -0.01485 -0.01485 0.06444 D68 2.79642 0.00002 0.00000 -0.00133 -0.00132 2.79509 D69 -1.21650 0.00027 0.00000 -0.00136 -0.00133 -1.21783 D70 0.96710 0.00018 0.00000 -0.00612 -0.00611 0.96099 D71 2.98711 0.00017 0.00000 -0.00424 -0.00423 2.98288 D72 0.56155 -0.00013 0.00000 -0.00800 -0.00798 0.55357 D73 2.74515 -0.00022 0.00000 -0.01277 -0.01276 2.73239 D74 -1.51803 -0.00023 0.00000 -0.01088 -0.01089 -1.52892 D75 -2.99465 0.00023 0.00000 0.00574 0.00576 -2.98889 D76 -0.81105 0.00014 0.00000 0.00097 0.00098 -0.81007 D77 1.20896 0.00012 0.00000 0.00286 0.00285 1.21181 D78 0.00925 -0.00032 0.00000 0.00625 0.00625 0.01550 D79 -2.17236 0.00018 0.00000 0.01373 0.01374 -2.15861 D80 2.06513 0.00013 0.00000 0.01419 0.01420 2.07933 D81 2.18307 -0.00024 0.00000 0.00985 0.00984 2.19291 D82 0.00146 0.00026 0.00000 0.01733 0.01733 0.01879 D83 -2.04424 0.00021 0.00000 0.01779 0.01779 -2.02645 D84 -2.05366 -0.00033 0.00000 0.00913 0.00912 -2.04454 D85 2.04792 0.00017 0.00000 0.01661 0.01661 2.06453 D86 0.00222 0.00012 0.00000 0.01707 0.01707 0.01929 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.088449 0.001800 NO RMS Displacement 0.014866 0.001200 NO Predicted change in Energy=-2.044351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.897249 -0.041322 -0.525766 2 6 0 -0.300084 0.659742 0.971103 3 1 0 0.065758 1.295655 1.743237 4 6 0 -0.261628 -0.710192 0.944190 5 1 0 0.137371 -1.353676 1.693259 6 6 0 -1.334786 -1.184410 0.040493 7 6 0 -1.399275 1.108512 0.086734 8 8 0 -1.709856 -2.283483 -0.227236 9 8 0 -1.837698 2.194095 -0.135920 10 6 0 1.316896 1.408209 -0.376579 11 6 0 0.929225 0.753001 -1.516520 12 6 0 0.973096 -0.642626 -1.539832 13 6 0 1.396257 -1.311662 -0.419227 14 1 0 1.123602 2.460767 -0.285671 15 1 0 0.391229 1.277882 -2.281105 16 1 0 0.467234 -1.173910 -2.321799 17 1 0 1.267086 -2.376662 -0.366275 18 6 0 2.437257 0.846144 0.479445 19 1 0 2.372517 1.224537 1.490671 20 1 0 3.366550 1.221624 0.063743 21 6 0 2.475425 -0.713551 0.465083 22 1 0 2.410810 -1.113720 1.467889 23 1 0 3.429579 -1.035599 0.061183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298487 0.000000 3 H 3.284703 1.065090 0.000000 4 C 2.298567 1.370738 2.183822 0.000000 5 H 3.284208 2.183283 2.650770 1.065071 0.000000 6 C 1.394153 2.310312 3.318371 1.480952 2.219805 7 C 1.394723 1.480448 2.219312 2.310229 3.317315 8 O 2.269697 3.476500 4.454862 2.438206 2.822250 9 O 2.269937 2.438031 2.821625 3.476423 4.453478 10 C 3.529040 2.234072 2.464069 2.953607 3.647399 11 C 3.098628 2.776359 3.415562 3.100671 3.920179 12 C 3.103027 3.101926 3.919023 2.774793 3.414221 13 C 3.531613 2.949071 3.639310 2.229182 2.459503 14 H 3.929839 2.617261 2.567681 3.672384 4.408944 15 H 3.171537 3.381844 4.037521 3.844631 4.773375 16 H 3.177935 3.846331 4.773306 3.378307 4.032594 17 H 3.936022 3.669380 4.402175 2.613696 2.562116 18 C 4.537178 2.787384 2.724562 3.149945 3.406175 19 H 4.888693 2.780601 2.321634 3.313690 3.418201 20 H 5.445193 3.818798 3.704242 4.203662 4.440167 21 C 4.533646 3.137744 3.387784 2.778671 2.717475 22 H 4.866628 3.277333 3.373452 2.753002 2.297149 23 H 5.450522 4.196728 4.424856 3.809278 3.688289 6 7 8 9 10 6 C 0.000000 7 C 2.294295 0.000000 8 O 1.191771 3.420625 0.000000 9 O 3.420283 1.191754 4.480333 0.000000 10 C 3.731895 2.771654 4.776204 3.259908 0.000000 11 C 3.362082 2.849338 4.224600 3.411550 1.370785 12 C 2.849083 3.367544 3.407867 4.233027 2.382705 13 C 2.772387 3.732056 3.260251 4.777976 2.721363 14 H 4.408783 2.886553 5.526284 2.977052 1.074014 15 H 3.798924 2.973424 4.616953 3.226357 2.121571 16 H 2.971162 3.807143 3.218395 4.629712 3.342626 17 H 2.890789 4.411478 2.981644 5.530331 3.785213 18 C 4.306291 3.865494 5.243331 4.524477 1.517862 19 H 4.652971 4.026279 5.650060 4.616466 2.152834 20 H 5.281297 4.767223 6.175787 5.298090 2.104704 21 C 3.862601 4.298414 4.523336 5.236281 2.559776 22 H 4.008983 4.621975 4.606700 5.618155 3.310414 23 H 4.766733 5.283531 5.296621 6.181746 3.259949 11 12 13 14 15 11 C 0.000000 12 C 1.396512 0.000000 13 C 2.384325 1.372017 0.000000 14 H 2.114057 3.350616 3.784627 0.000000 15 H 1.072161 2.139253 3.344010 2.432560 0.000000 16 H 2.138901 1.072209 2.121754 4.217525 2.453307 17 H 3.351418 2.114366 1.074111 4.840228 4.217746 18 C 2.503340 2.904769 2.558793 2.217679 3.463129 19 H 3.368774 3.824739 3.321611 2.498689 4.260826 20 H 2.942344 3.431545 3.245436 2.586190 3.788668 21 C 2.910027 2.506333 1.518007 3.530914 3.981359 22 H 3.819219 3.366799 2.151675 4.184356 4.883996 23 H 3.455431 2.958375 2.107463 4.202668 4.479963 16 17 18 19 20 16 H 0.000000 17 H 2.431141 0.000000 18 C 3.976000 3.531433 0.000000 19 H 4.890560 4.199864 1.081643 0.000000 20 H 4.453698 4.188117 1.085070 1.739032 0.000000 21 C 3.465757 2.217471 1.560228 2.195132 2.167967 22 H 4.259441 2.503454 2.195174 2.338681 2.887715 23 H 3.804368 2.580221 2.168088 2.875592 2.258105 21 22 23 21 C 0.000000 22 H 1.081632 0.000000 23 H 1.085017 1.738624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002720 0.002722 0.352995 2 6 0 0.344978 0.684437 -1.085824 3 1 0 -0.060422 1.323706 -1.835091 4 6 0 0.346971 -0.686299 -1.084766 5 1 0 -0.053873 -1.327055 -1.835188 6 6 0 1.458088 -1.145593 -0.220077 7 6 0 1.454844 1.148698 -0.223047 8 8 0 1.872117 -2.237973 0.015727 9 8 0 1.867661 2.242353 0.008859 10 6 0 -1.254955 1.359402 0.319776 11 6 0 -0.816971 0.694570 1.435671 12 6 0 -0.819746 -0.701936 1.432774 13 6 0 -1.254306 -1.361948 0.311180 14 1 0 -1.094820 2.418726 0.244317 15 1 0 -0.273379 1.220601 2.195491 16 1 0 -0.277194 -1.232697 2.190112 17 1 0 -1.095870 -2.421490 0.233844 18 6 0 -2.381906 0.780757 -0.516319 19 1 0 -2.356253 1.179860 -1.521311 20 1 0 -3.309781 1.120782 -0.068202 21 6 0 -2.374479 -0.779379 -0.531536 22 1 0 -2.326172 -1.158524 -1.543389 23 1 0 -3.307325 -1.136967 -0.108227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361532 0.8943462 0.6721162 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 824.4829985729 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006665 -0.000179 -0.004016 Ang= 0.89 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) = -605.610359589 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 8 0.000050524 0.000103705 0.000180353 2 6 0.000190746 -0.000320734 -0.000011265 3 1 0.000069020 -0.000047876 0.000042374 4 6 -0.000074111 0.000473124 -0.000043878 5 1 0.000055301 -0.000029619 -0.000039918 6 6 0.000094104 0.000097890 -0.000162603 7 6 -0.000082328 -0.000201679 -0.000177249 8 8 -0.000032912 0.000113206 0.000041673 9 8 0.000037222 -0.000076227 -0.000039130 10 6 -0.000090675 -0.000249820 0.000058664 11 6 0.000306596 -0.000368938 0.000074576 12 6 0.000059885 -0.000162640 0.000879258 13 6 -0.000149527 0.000639975 -0.000789592 14 1 -0.000073202 -0.000026377 0.000015472 15 1 -0.000118197 -0.000066392 0.000043100 16 1 0.000067132 0.000020530 -0.000040643 17 1 -0.000084572 0.000067829 0.000078993 18 6 -0.000025515 0.000028164 -0.000106875 19 1 -0.000134916 -0.000026027 0.000026442 20 1 -0.000002633 0.000009315 0.000085232 21 6 -0.000036929 0.000020741 -0.000070011 22 1 0.000068476 0.000011959 0.000040409 23 1 -0.000093490 -0.000010109 -0.000085382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879258 RMS 0.000203855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939084 RMS 0.000109687 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 21 22 26 27 28 30 31 32 34 35 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 --- -0.07220 0.00088 0.00397 0.01054 0.01468 Eigenvalues --- 0.01621 0.01775 0.01973 0.02127 0.02462 Eigenvalues --- 0.02848 0.03205 0.03608 0.03702 0.04387 Eigenvalues --- 0.04832 0.05060 0.05082 0.05741 0.06404 Eigenvalues --- 0.07020 0.07161 0.07436 0.07916 0.08283 Eigenvalues --- 0.09040 0.09353 0.09550 0.10843 0.10932 Eigenvalues --- 0.11360 0.12605 0.12967 0.14554 0.15464 Eigenvalues --- 0.15700 0.20678 0.21645 0.23838 0.24977 Eigenvalues --- 0.25874 0.28977 0.29427 0.30317 0.34468 Eigenvalues --- 0.35529 0.35554 0.35783 0.35801 0.35815 Eigenvalues --- 0.35839 0.36003 0.36038 0.37055 0.37104 Eigenvalues --- 0.37215 0.42386 0.44149 0.45632 0.58054 Eigenvalues --- 0.66068 1.10362 1.150121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 D8 1 0.62138 0.55898 -0.18116 -0.13977 -0.12614 R15 D68 R17 R12 D6 1 0.12162 0.12060 -0.12049 -0.10175 0.09916 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07679 0.02907 -0.00003 -0.07220 2 R2 0.07667 0.03084 -0.00009 0.00088 3 R3 0.00125 -0.00431 0.00006 0.00397 4 R4 -0.00149 -0.18116 -0.00001 0.01054 5 R5 -0.00042 -0.00452 0.00001 0.01468 6 R6 -0.49532 0.62138 0.00017 0.01621 7 R7 0.00125 -0.00323 -0.00010 0.01775 8 R8 -0.00112 -0.00249 0.00011 0.01973 9 R9 -0.43142 0.55898 0.00012 0.02127 10 R10 -0.00018 0.00618 0.00008 0.02462 11 R11 -0.00018 0.00697 -0.00005 0.02848 12 R12 0.00678 -0.10175 0.00005 0.03205 13 R13 0.00043 -0.00216 -0.00008 0.03608 14 R14 0.00283 -0.00764 -0.00008 0.03702 15 R15 -0.10455 0.12162 -0.00003 0.04387 16 R16 -0.00009 0.00327 -0.00004 0.04832 17 R17 0.01014 -0.12049 0.00002 0.05060 18 R18 -0.00009 0.00127 0.00006 0.05082 19 R19 0.00042 -0.00364 -0.00009 0.05741 20 R20 0.00773 -0.00221 -0.00003 0.06404 21 R21 0.00018 0.00006 0.00000 0.07020 22 R22 -0.00026 0.00080 -0.00002 0.07161 23 R23 -0.10062 0.02014 0.00001 0.07436 24 R24 0.00018 -0.00030 0.00001 0.07916 25 R25 -0.00026 0.00080 0.00005 0.08283 26 A1 0.04801 -0.03742 -0.00018 0.09040 27 A2 0.06836 -0.00018 0.00002 0.09353 28 A3 -0.14895 0.00962 0.00001 0.09550 29 A4 0.02587 -0.03538 -0.00010 0.10843 30 A5 0.03635 0.03224 0.00007 0.10932 31 A6 0.00959 -0.00830 -0.00005 0.11360 32 A7 0.05102 -0.05825 0.00007 0.12605 33 A8 0.07370 -0.00192 -0.00001 0.12967 34 A9 0.03894 0.03419 0.00008 0.14554 35 A10 0.06670 -0.01690 0.00007 0.15464 36 A11 -0.15828 0.01099 -0.00012 0.15700 37 A12 -0.00905 -0.05377 -0.00002 0.20678 38 A13 0.03126 -0.02976 0.00010 0.21645 39 A14 -0.08257 -0.01144 0.00003 0.23838 40 A15 0.07040 0.01812 0.00002 0.24977 41 A16 0.01089 -0.00657 0.00000 0.25874 42 A17 -0.08128 -0.00925 -0.00014 0.28977 43 A18 0.06983 0.01463 -0.00004 0.29427 44 A19 0.01039 -0.00539 0.00010 0.30317 45 A20 0.01174 -0.03367 -0.00032 0.34468 46 A21 0.01912 -0.01191 0.00008 0.35529 47 A22 0.00787 -0.05284 0.00003 0.35554 48 A23 0.02108 0.01629 0.00005 0.35783 49 A24 -0.06788 0.02389 0.00004 0.35801 50 A25 0.03077 -0.00072 -0.00007 0.35815 51 A26 0.02491 0.01433 -0.00002 0.35839 52 A27 -0.00460 -0.00021 -0.00001 0.36003 53 A28 -0.02028 -0.02383 -0.00004 0.36038 54 A29 0.02835 0.01249 -0.00004 0.37055 55 A30 -0.02116 -0.01887 0.00009 0.37104 56 A31 -0.00719 0.00003 0.00027 0.37215 57 A32 -0.01804 -0.02124 -0.00064 0.42386 58 A33 0.07375 -0.04619 -0.00082 0.44149 59 A34 -0.01429 -0.03455 -0.00026 0.45632 60 A35 0.02415 0.01542 -0.00009 0.58054 61 A36 -0.07549 0.02278 -0.00052 0.66068 62 A37 0.03464 0.00241 -0.00002 1.10362 63 A38 -0.00041 0.00734 -0.00021 1.15012 64 A39 -0.00001 -0.01368 0.000001000.00000 65 A40 0.02018 0.00735 0.000001000.00000 66 A41 0.00067 -0.00558 0.000001000.00000 67 A42 -0.01753 0.01172 0.000001000.00000 68 A43 -0.00322 -0.00936 0.000001000.00000 69 A44 0.02552 0.01485 0.000001000.00000 70 A45 -0.00384 0.00061 0.000001000.00000 71 A46 0.00013 -0.00575 0.000001000.00000 72 A47 -0.01805 0.00672 0.000001000.00000 73 A48 -0.00581 -0.00901 0.000001000.00000 74 A49 0.00148 -0.00951 0.000001000.00000 75 D1 -0.23897 0.04861 0.000001000.00000 76 D2 -0.12668 0.03849 0.000001000.00000 77 D3 0.23830 -0.05539 0.000001000.00000 78 D4 0.12787 -0.05619 0.000001000.00000 79 D5 0.00394 -0.01524 0.000001000.00000 80 D6 -0.15337 0.09916 0.000001000.00000 81 D7 -0.07680 0.07233 0.000001000.00000 82 D8 0.15603 -0.12614 0.000001000.00000 83 D9 -0.00128 -0.01175 0.000001000.00000 84 D10 0.07529 -0.03857 0.000001000.00000 85 D11 0.08101 -0.07000 0.000001000.00000 86 D12 -0.07631 0.04439 0.000001000.00000 87 D13 0.00026 0.01757 0.000001000.00000 88 D14 -0.05561 -0.06193 0.000001000.00000 89 D15 0.06810 -0.06117 0.000001000.00000 90 D16 -0.13870 0.03718 0.000001000.00000 91 D17 -0.01499 0.03794 0.000001000.00000 92 D18 -0.10185 0.01277 0.000001000.00000 93 D19 0.02187 0.01353 0.000001000.00000 94 D20 0.04827 -0.03465 0.000001000.00000 95 D21 0.07806 -0.02935 0.000001000.00000 96 D22 0.11416 -0.04277 0.000001000.00000 97 D23 -0.03795 -0.01835 0.000001000.00000 98 D24 -0.00816 -0.01305 0.000001000.00000 99 D25 0.02794 -0.02647 0.000001000.00000 100 D26 -0.09747 -0.02970 0.000001000.00000 101 D27 -0.06767 -0.02440 0.000001000.00000 102 D28 -0.03158 -0.03782 0.000001000.00000 103 D29 0.14091 -0.01789 0.000001000.00000 104 D30 0.01525 -0.00633 0.000001000.00000 105 D31 0.05730 0.08360 0.000001000.00000 106 D32 -0.06835 0.09516 0.000001000.00000 107 D33 0.04953 0.00447 0.000001000.00000 108 D34 -0.07612 0.01604 0.000001000.00000 109 D35 0.04741 -0.02406 0.000001000.00000 110 D36 0.00816 -0.02289 0.000001000.00000 111 D37 -0.03564 -0.01126 0.000001000.00000 112 D38 -0.04436 0.00346 0.000001000.00000 113 D39 -0.08360 0.00464 0.000001000.00000 114 D40 -0.12740 0.01627 0.000001000.00000 115 D41 0.11424 -0.00197 0.000001000.00000 116 D42 0.07500 -0.00079 0.000001000.00000 117 D43 0.03120 0.01083 0.000001000.00000 118 D44 0.03179 -0.01510 0.000001000.00000 119 D45 0.02908 -0.06258 0.000001000.00000 120 D46 -0.00398 0.01493 0.000001000.00000 121 D47 -0.00669 -0.03255 0.000001000.00000 122 D48 0.03229 -0.09228 0.000001000.00000 123 D49 0.02957 -0.13977 0.000001000.00000 124 D50 -0.01208 -0.00307 0.000001000.00000 125 D51 -0.01266 0.00750 0.000001000.00000 126 D52 -0.02034 0.02355 0.000001000.00000 127 D53 -0.01775 0.06378 0.000001000.00000 128 D54 -0.01832 0.07434 0.000001000.00000 129 D55 -0.02600 0.09039 0.000001000.00000 130 D56 0.01905 -0.04446 0.000001000.00000 131 D57 0.01848 -0.03389 0.000001000.00000 132 D58 0.01080 -0.01784 0.000001000.00000 133 D59 0.00191 0.00201 0.000001000.00000 134 D60 0.00092 -0.02587 0.000001000.00000 135 D61 0.00239 0.04588 0.000001000.00000 136 D62 0.00140 0.01799 0.000001000.00000 137 D63 -0.07863 0.04137 0.000001000.00000 138 D64 0.00434 -0.02170 0.000001000.00000 139 D65 -0.03296 0.08980 0.000001000.00000 140 D66 -0.07560 0.07217 0.000001000.00000 141 D67 0.00738 0.00910 0.000001000.00000 142 D68 -0.02993 0.12060 0.000001000.00000 143 D69 0.07159 -0.04017 0.000001000.00000 144 D70 0.06397 -0.01980 0.000001000.00000 145 D71 0.06380 -0.03404 0.000001000.00000 146 D72 0.02773 -0.08181 0.000001000.00000 147 D73 0.02011 -0.06144 0.000001000.00000 148 D74 0.01994 -0.07567 0.000001000.00000 149 D75 -0.01019 0.02977 0.000001000.00000 150 D76 -0.01782 0.05013 0.000001000.00000 151 D77 -0.01798 0.03590 0.000001000.00000 152 D78 -0.00232 -0.00296 0.000001000.00000 153 D79 -0.00263 -0.02011 0.000001000.00000 154 D80 0.00956 -0.00694 0.000001000.00000 155 D81 -0.00112 0.02135 0.000001000.00000 156 D82 -0.00143 0.00421 0.000001000.00000 157 D83 0.01076 0.01737 0.000001000.00000 158 D84 -0.01243 0.01565 0.000001000.00000 159 D85 -0.01274 -0.00149 0.000001000.00000 160 D86 -0.00055 0.01167 0.000001000.00000 RFO step: Lambda0=9.600250796D-09 Lambda=-1.83816504D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00826181 RMS(Int)= 0.00004385 Iteration 2 RMS(Cart)= 0.00005405 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 -0.00020 0.00000 -0.00009 -0.00009 2.63448 R2 2.63564 -0.00032 0.00000 -0.00113 -0.00113 2.63452 R3 2.01273 0.00003 0.00000 0.00004 0.00004 2.01277 R4 2.59032 -0.00050 0.00000 -0.00115 -0.00116 2.58916 R5 2.79764 0.00007 0.00000 0.00066 0.00066 2.79830 R6 4.22178 -0.00030 0.00000 -0.00365 -0.00366 4.21813 R7 2.01269 0.00001 0.00000 0.00007 0.00007 2.01276 R8 2.79859 -0.00002 0.00000 -0.00035 -0.00035 2.79824 R9 4.21254 -0.00012 0.00000 0.00328 0.00328 4.21582 R10 2.25212 -0.00010 0.00000 -0.00005 -0.00005 2.25208 R11 2.25209 -0.00008 0.00000 -0.00005 -0.00005 2.25203 R12 2.59041 -0.00016 0.00000 0.00010 0.00009 2.59050 R13 2.02959 -0.00001 0.00000 0.00000 0.00000 2.02960 R14 2.86834 -0.00022 0.00000 -0.00039 -0.00039 2.86795 R15 2.63902 -0.00038 0.00000 -0.00037 -0.00037 2.63866 R16 2.02609 0.00000 0.00000 0.00011 0.00011 2.02620 R17 2.59274 -0.00094 0.00000 -0.00266 -0.00266 2.59007 R18 2.02618 -0.00001 0.00000 -0.00004 -0.00004 2.02614 R19 2.02978 -0.00005 0.00000 -0.00019 -0.00019 2.02959 R20 2.86862 -0.00013 0.00000 -0.00087 -0.00087 2.86775 R21 2.04401 0.00002 0.00000 0.00003 0.00003 2.04404 R22 2.05049 -0.00003 0.00000 -0.00013 -0.00013 2.05035 R23 2.94840 -0.00017 0.00000 0.00073 0.00074 2.94914 R24 2.04399 0.00003 0.00000 0.00016 0.00016 2.04415 R25 2.05038 -0.00005 0.00000 -0.00017 -0.00017 2.05021 A1 1.93215 -0.00008 0.00000 0.00013 0.00013 1.93227 A2 2.21592 0.00002 0.00000 -0.00052 -0.00053 2.21539 A3 2.10261 0.00002 0.00000 0.00046 0.00046 2.10308 A4 1.55948 0.00001 0.00000 -0.00088 -0.00088 1.55860 A5 1.88815 -0.00003 0.00000 -0.00025 -0.00024 1.88791 A6 1.87830 -0.00002 0.00000 -0.00040 -0.00042 1.87788 A7 1.64634 -0.00002 0.00000 0.00241 0.00242 1.64877 A8 2.21494 0.00001 0.00000 -0.00002 -0.00002 2.21492 A9 1.88775 0.00001 0.00000 0.00034 0.00034 1.88809 A10 1.87814 0.00001 0.00000 0.00046 0.00044 1.87858 A11 2.10270 0.00000 0.00000 0.00095 0.00095 2.10365 A12 1.55932 0.00001 0.00000 -0.00008 -0.00007 1.55925 A13 1.65019 -0.00005 0.00000 -0.00364 -0.00363 1.64656 A14 1.85215 0.00005 0.00000 -0.00009 -0.00010 1.85205 A15 2.13877 -0.00007 0.00000 -0.00025 -0.00024 2.13853 A16 2.29221 0.00002 0.00000 0.00035 0.00035 2.29256 A17 1.85201 0.00006 0.00000 0.00016 0.00016 1.85217 A18 2.13836 -0.00007 0.00000 0.00004 0.00004 2.13840 A19 2.29278 0.00000 0.00000 -0.00021 -0.00020 2.29257 A20 1.70805 -0.00006 0.00000 0.00047 0.00048 1.70853 A21 1.71834 -0.00007 0.00000 -0.00053 -0.00052 1.71782 A22 1.64082 0.00009 0.00000 -0.00297 -0.00299 1.63784 A23 2.08050 0.00007 0.00000 -0.00058 -0.00058 2.07993 A24 2.09525 -0.00004 0.00000 0.00205 0.00203 2.09729 A25 2.03533 -0.00002 0.00000 -0.00026 -0.00025 2.03509 A26 2.07450 0.00001 0.00000 0.00052 0.00051 2.07501 A27 2.09549 0.00004 0.00000 -0.00070 -0.00070 2.09479 A28 2.08645 -0.00006 0.00000 -0.00077 -0.00077 2.08568 A29 2.07530 0.00009 0.00000 -0.00031 -0.00032 2.07498 A30 2.08581 -0.00007 0.00000 -0.00035 -0.00034 2.08547 A31 2.09388 -0.00001 0.00000 0.00115 0.00116 2.09504 A32 1.70984 -0.00001 0.00000 -0.00015 -0.00015 1.70969 A33 1.71928 -0.00003 0.00000 -0.00286 -0.00286 1.71642 A34 1.63695 0.00001 0.00000 0.00163 0.00162 1.63857 A35 2.07907 -0.00004 0.00000 0.00083 0.00082 2.07989 A36 2.09778 0.00009 0.00000 -0.00102 -0.00104 2.09675 A37 2.03470 -0.00004 0.00000 0.00073 0.00075 2.03545 A38 1.93214 0.00000 0.00000 -0.00119 -0.00117 1.93097 A39 1.86288 0.00006 0.00000 0.00209 0.00211 1.86499 A40 1.96388 -0.00011 0.00000 -0.00078 -0.00084 1.96304 A41 1.86332 0.00000 0.00000 -0.00020 -0.00021 1.86312 A42 1.93883 0.00005 0.00000 -0.00030 -0.00029 1.93854 A43 1.89805 0.00001 0.00000 0.00055 0.00057 1.89862 A44 1.96259 -0.00003 0.00000 0.00041 0.00035 1.96294 A45 1.93035 0.00005 0.00000 0.00125 0.00127 1.93161 A46 1.86645 -0.00005 0.00000 -0.00230 -0.00228 1.86417 A47 1.93890 -0.00003 0.00000 -0.00001 0.00000 1.93890 A48 1.89827 0.00006 0.00000 0.00006 0.00008 1.89835 A49 1.86277 0.00000 0.00000 0.00048 0.00047 1.86325 D1 -0.14772 0.00003 0.00000 0.00118 0.00119 -0.14653 D2 3.00436 0.00001 0.00000 0.00054 0.00055 3.00491 D3 0.14815 -0.00005 0.00000 -0.00213 -0.00213 0.14602 D4 -3.00229 -0.00005 0.00000 -0.00270 -0.00271 -3.00499 D5 0.00398 0.00000 0.00000 -0.00576 -0.00576 -0.00178 D6 2.72748 0.00003 0.00000 -0.00227 -0.00227 2.72521 D7 -1.79203 -0.00003 0.00000 -0.00603 -0.00603 -1.79806 D8 -2.72278 -0.00005 0.00000 -0.00510 -0.00510 -2.72788 D9 0.00071 -0.00002 0.00000 -0.00160 -0.00160 -0.00089 D10 1.76439 -0.00007 0.00000 -0.00537 -0.00536 1.75902 D11 1.80083 0.00000 0.00000 -0.00755 -0.00756 1.79327 D12 -1.75887 0.00003 0.00000 -0.00406 -0.00406 -1.76293 D13 0.00481 -0.00003 0.00000 -0.00782 -0.00782 -0.00301 D14 -2.84754 -0.00001 0.00000 0.00316 0.00316 -2.84438 D15 0.30398 -0.00001 0.00000 0.00381 0.00381 0.30779 D16 -0.08888 0.00003 0.00000 0.00229 0.00229 -0.08659 D17 3.06265 0.00004 0.00000 0.00293 0.00293 3.06558 D18 1.83348 -0.00001 0.00000 0.00272 0.00271 1.83618 D19 -1.29818 0.00000 0.00000 0.00336 0.00335 -1.29483 D20 -3.05631 -0.00009 0.00000 0.00488 0.00488 -3.05143 D21 -0.94042 -0.00004 0.00000 0.00426 0.00426 -0.93616 D22 1.11341 -0.00006 0.00000 0.00331 0.00332 1.11673 D23 0.97795 -0.00011 0.00000 0.00589 0.00589 0.98384 D24 3.09384 -0.00007 0.00000 0.00527 0.00528 3.09911 D25 -1.13552 -0.00008 0.00000 0.00432 0.00434 -1.13118 D26 -0.95297 -0.00006 0.00000 0.00534 0.00534 -0.94762 D27 1.16292 -0.00002 0.00000 0.00473 0.00473 1.16765 D28 -3.06644 -0.00003 0.00000 0.00377 0.00379 -3.06265 D29 0.08775 0.00000 0.00000 0.00031 0.00030 0.08805 D30 -3.06562 0.00002 0.00000 0.00102 0.00102 -3.06460 D31 2.84310 0.00003 0.00000 0.00327 0.00327 2.84637 D32 -0.31027 0.00005 0.00000 0.00399 0.00398 -0.30628 D33 -1.83581 0.00001 0.00000 0.00112 0.00113 -1.83468 D34 1.29400 0.00003 0.00000 0.00184 0.00185 1.29585 D35 -0.98497 -0.00004 0.00000 0.00626 0.00626 -0.97872 D36 -3.10006 0.00000 0.00000 0.00617 0.00616 -3.09390 D37 1.13059 0.00005 0.00000 0.00553 0.00550 1.13609 D38 3.05044 -0.00006 0.00000 0.00620 0.00620 3.05664 D39 0.93535 -0.00001 0.00000 0.00611 0.00611 0.94145 D40 -1.11719 0.00004 0.00000 0.00546 0.00545 -1.11174 D41 0.94690 -0.00006 0.00000 0.00537 0.00537 0.95228 D42 -1.16819 -0.00001 0.00000 0.00528 0.00528 -1.16291 D43 3.06246 0.00004 0.00000 0.00464 0.00462 3.06708 D44 -1.13268 -0.00001 0.00000 0.00212 0.00212 -1.13056 D45 1.76146 -0.00010 0.00000 -0.00231 -0.00230 1.75916 D46 -2.95329 0.00008 0.00000 0.00262 0.00261 -2.95068 D47 -0.05915 -0.00001 0.00000 -0.00181 -0.00181 -0.06096 D48 0.60033 0.00005 0.00000 -0.00061 -0.00063 0.59970 D49 -2.78872 -0.00004 0.00000 -0.00504 -0.00505 -2.79377 D50 -0.98637 0.00005 0.00000 0.01576 0.01576 -0.97061 D51 -3.00783 0.00003 0.00000 0.01543 0.01542 -2.99241 D52 1.19470 0.00004 0.00000 0.01386 0.01385 1.20854 D53 -2.75755 0.00007 0.00000 0.01662 0.01663 -2.74092 D54 1.50419 0.00005 0.00000 0.01629 0.01629 1.52047 D55 -0.57647 0.00006 0.00000 0.01472 0.01471 -0.56176 D56 0.78577 0.00002 0.00000 0.01356 0.01356 0.79933 D57 -1.23569 -0.00001 0.00000 0.01323 0.01322 -1.22247 D58 2.96684 0.00000 0.00000 0.01165 0.01165 2.97848 D59 0.00559 -0.00004 0.00000 -0.00654 -0.00654 -0.00095 D60 2.89434 -0.00001 0.00000 -0.00418 -0.00418 2.89016 D61 -2.88985 0.00003 0.00000 -0.00215 -0.00215 -2.89201 D62 -0.00110 0.00006 0.00000 0.00021 0.00021 -0.00089 D63 1.12960 0.00002 0.00000 0.00181 0.00181 1.13141 D64 2.95200 -0.00003 0.00000 -0.00142 -0.00142 2.95058 D65 -0.60053 0.00000 0.00000 0.00022 0.00023 -0.60031 D66 -1.75796 -0.00001 0.00000 -0.00033 -0.00034 -1.75830 D67 0.06444 -0.00006 0.00000 -0.00357 -0.00357 0.06087 D68 2.79509 -0.00003 0.00000 -0.00193 -0.00192 2.79317 D69 -1.21783 0.00002 0.00000 0.01307 0.01308 -1.20475 D70 0.96099 -0.00001 0.00000 0.01432 0.01432 0.97531 D71 2.98288 0.00000 0.00000 0.01424 0.01425 2.99712 D72 0.55357 0.00003 0.00000 0.01369 0.01370 0.56726 D73 2.73239 0.00000 0.00000 0.01494 0.01493 2.74732 D74 -1.52892 0.00001 0.00000 0.01486 0.01486 -1.51405 D75 -2.98889 0.00006 0.00000 0.01533 0.01534 -2.97356 D76 -0.81007 0.00003 0.00000 0.01658 0.01657 -0.79350 D77 1.21181 0.00003 0.00000 0.01650 0.01650 1.22832 D78 0.01550 0.00001 0.00000 -0.01912 -0.01912 -0.00361 D79 -2.15861 -0.00001 0.00000 -0.02106 -0.02106 -2.17967 D80 2.07933 -0.00003 0.00000 -0.02168 -0.02168 2.05765 D81 2.19291 -0.00004 0.00000 -0.02152 -0.02152 2.17138 D82 0.01879 -0.00006 0.00000 -0.02346 -0.02346 -0.00467 D83 -2.02645 -0.00008 0.00000 -0.02408 -0.02409 -2.05054 D84 -2.04454 0.00000 0.00000 -0.02160 -0.02160 -2.06613 D85 2.06453 -0.00002 0.00000 -0.02354 -0.02354 2.04100 D86 0.01929 -0.00004 0.00000 -0.02416 -0.02416 -0.00487 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.041579 0.001800 NO RMS Displacement 0.008262 0.001200 NO Predicted change in Energy=-9.255858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896948 -0.045771 -0.525156 2 6 0 -0.300538 0.664288 0.968198 3 1 0 0.063146 1.303661 1.738520 4 6 0 -0.260164 -0.705082 0.947393 5 1 0 0.142715 -1.344552 1.697874 6 6 0 -1.332723 -1.185269 0.046447 7 6 0 -1.399611 1.107375 0.080237 8 8 0 -1.706917 -2.285993 -0.215557 9 8 0 -1.837593 2.191578 -0.149729 10 6 0 1.319216 1.407568 -0.375813 11 6 0 0.932331 0.753187 -1.516556 12 6 0 0.970214 -0.642427 -1.539471 13 6 0 1.394043 -1.311751 -0.421016 14 1 0 1.127588 2.460506 -0.285750 15 1 0 0.395341 1.279426 -2.280994 16 1 0 0.461127 -1.171465 -2.320841 17 1 0 1.259863 -2.375901 -0.365523 18 6 0 2.433558 0.843437 0.486318 19 1 0 2.354862 1.211927 1.500227 20 1 0 3.366118 1.226969 0.085746 21 6 0 2.478263 -0.716285 0.458096 22 1 0 2.426568 -1.125341 1.458154 23 1 0 3.428858 -1.030729 0.040295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298437 0.000000 3 H 3.284382 1.065110 0.000000 4 C 2.298294 1.370123 2.182993 0.000000 5 H 3.284649 2.182737 2.649719 1.065108 0.000000 6 C 1.394108 2.309955 3.317579 1.480765 2.220247 7 C 1.394127 1.480797 2.219930 2.309826 3.317749 8 O 2.269485 3.476110 4.453892 2.438202 2.822882 9 O 2.269404 2.438219 2.822533 3.476003 4.454152 10 C 3.532450 2.232137 2.461486 2.951035 3.641222 11 C 3.102584 2.775225 3.413799 3.101554 3.918745 12 C 3.099266 3.100116 3.918578 2.775292 3.414401 13 C 3.527630 2.950636 3.643523 2.230918 2.461015 14 H 3.935296 2.615020 2.563006 3.669802 4.402636 15 H 3.177059 3.379333 4.033291 3.845834 4.772889 16 H 3.170519 3.842903 4.771064 3.379220 4.035023 17 H 3.926887 3.668298 4.404350 2.612636 2.563066 18 C 4.535091 2.782011 2.720049 3.141120 3.391626 19 H 4.874615 2.762990 2.305897 3.289211 3.386480 20 H 5.449122 3.813096 3.694207 4.198235 4.427415 21 C 4.534187 3.144507 3.398890 2.781820 2.717822 22 H 4.877682 3.298475 3.400649 2.766952 2.306838 23 H 5.445557 4.200296 4.434113 3.812841 3.693885 6 7 8 9 10 6 C 0.000000 7 C 2.293868 0.000000 8 O 1.191747 3.420070 0.000000 9 O 3.420011 1.191726 4.479961 0.000000 10 C 3.732812 2.773105 4.777610 3.260556 0.000000 11 C 3.366164 2.848359 4.230230 3.407296 1.370835 12 C 2.848391 3.361745 3.408972 4.224541 2.382936 13 C 2.769435 3.729333 3.256888 4.773928 2.720724 14 H 4.410800 2.889921 5.528888 2.980457 1.074016 15 H 3.804985 2.971004 4.625769 3.218743 2.121244 16 H 2.970208 3.797451 3.220995 4.616048 3.342284 17 H 2.882503 4.405078 2.971928 5.522922 3.783949 18 C 4.300465 3.863644 5.237317 4.523801 1.517654 19 H 4.632311 4.015391 5.628269 4.610722 2.151829 20 H 5.282001 4.767232 6.177975 5.297596 2.106053 21 C 3.861737 4.301909 4.520346 5.239441 2.559209 22 H 4.016064 4.639323 4.608049 5.636516 3.317423 23 H 4.764092 5.280833 5.293140 6.176964 3.251005 11 12 13 14 15 11 C 0.000000 12 C 1.396317 0.000000 13 C 2.382720 1.370608 0.000000 14 H 2.113752 3.350340 3.784074 0.000000 15 H 1.072218 2.138658 3.342323 2.431488 0.000000 16 H 2.138503 1.072189 2.121166 4.216276 2.452098 17 H 3.350127 2.113524 1.074011 4.838873 4.216378 18 C 2.504662 2.907402 2.559039 2.217332 3.464453 19 H 3.366752 3.820425 3.314106 2.500973 4.259332 20 H 2.952145 3.446205 3.254380 2.582758 3.798648 21 C 2.906632 2.503985 1.517548 3.531237 3.977945 22 H 3.822370 3.367481 2.152240 4.193668 4.887742 23 H 3.440755 2.948113 2.105291 4.194148 4.464015 16 17 18 19 20 16 H 0.000000 17 H 2.431442 0.000000 18 C 3.978750 3.530910 0.000000 19 H 4.885422 4.189577 1.081660 0.000000 20 H 4.470248 4.197693 1.084999 1.738856 0.000000 21 C 3.463888 2.217470 1.560618 2.195283 2.168679 22 H 4.259799 2.500180 2.195587 2.338746 2.880907 23 H 3.795023 2.584321 2.168423 2.883466 2.259028 21 22 23 21 C 0.000000 22 H 1.081719 0.000000 23 H 1.084925 1.738926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002945 -0.000145 0.351741 2 6 0 0.345673 0.685049 -1.085886 3 1 0 -0.057617 1.324846 -1.835870 4 6 0 0.345233 -0.685074 -1.085276 5 1 0 -0.059944 -1.324872 -1.834238 6 6 0 1.455910 -1.147044 -0.221768 7 6 0 1.455968 1.146824 -0.221727 8 8 0 1.868736 -2.240144 0.012688 9 8 0 1.868897 2.239818 0.012930 10 6 0 -1.256541 1.360919 0.313593 11 6 0 -0.819281 0.701334 1.432941 12 6 0 -0.816419 -0.694978 1.435183 13 6 0 -1.251962 -1.359797 0.318543 14 1 0 -1.097820 2.420207 0.234676 15 1 0 -0.276458 1.231663 2.190401 16 1 0 -0.270702 -1.220426 2.193923 17 1 0 -1.088885 -2.418652 0.242835 18 6 0 -2.377896 0.777338 -0.526210 19 1 0 -2.338195 1.162879 -1.536048 20 1 0 -3.309519 1.127588 -0.094207 21 6 0 -2.376990 -0.783271 -0.521029 22 1 0 -2.341553 -1.175853 -1.528371 23 1 0 -3.306110 -1.131405 -0.082163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364250 0.8948799 0.6724664 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 824.6411936505 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001013 -0.000078 0.000257 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) = -605.610367473 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 8 0.000007695 -0.000005697 -0.000002056 2 6 -0.000086397 -0.000071739 0.000061175 3 1 0.000046682 0.000011824 -0.000068485 4 6 -0.000073012 0.000125562 0.000100190 5 1 -0.000042510 -0.000037261 -0.000051402 6 6 0.000034519 -0.000009063 -0.000047222 7 6 0.000010148 0.000022309 -0.000021407 8 8 -0.000002404 0.000021135 0.000024710 9 8 -0.000000993 -0.000001890 0.000014708 10 6 -0.000051731 -0.000129760 -0.000177217 11 6 0.000035081 0.000084681 0.000167693 12 6 -0.000021218 0.000038843 -0.000013911 13 6 -0.000022669 -0.000065541 -0.000005681 14 1 -0.000019969 0.000002216 0.000014673 15 1 0.000001078 -0.000010017 0.000023631 16 1 0.000018411 -0.000013381 -0.000001673 17 1 0.000026099 -0.000014589 -0.000001020 18 6 0.000008390 -0.000167436 0.000059657 19 1 0.000024486 0.000002116 0.000015692 20 1 -0.000009010 -0.000044133 -0.000014706 21 6 0.000072825 0.000194549 -0.000060010 22 1 -0.000025441 0.000051994 -0.000032778 23 1 0.000069941 0.000015277 0.000015441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194549 RMS 0.000060757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203022 RMS 0.000030504 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 21 22 26 27 28 30 31 32 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07094 0.00111 0.00436 0.01063 0.01465 Eigenvalues --- 0.01632 0.01781 0.01976 0.02106 0.02458 Eigenvalues --- 0.02839 0.03205 0.03614 0.03686 0.04384 Eigenvalues --- 0.04828 0.05060 0.05063 0.05731 0.06404 Eigenvalues --- 0.07026 0.07165 0.07434 0.07909 0.08278 Eigenvalues --- 0.09034 0.09343 0.09546 0.10861 0.10928 Eigenvalues --- 0.11360 0.12599 0.12955 0.14549 0.15460 Eigenvalues --- 0.15696 0.20676 0.21660 0.23847 0.24977 Eigenvalues --- 0.25876 0.29012 0.29427 0.30320 0.34478 Eigenvalues --- 0.35530 0.35555 0.35783 0.35800 0.35816 Eigenvalues --- 0.35840 0.36004 0.36039 0.37054 0.37104 Eigenvalues --- 0.37209 0.42433 0.44160 0.45765 0.58056 Eigenvalues --- 0.66069 1.10362 1.150171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 D8 1 0.61936 0.56254 -0.18109 -0.13911 -0.12694 R15 R17 D68 R12 D6 1 0.12255 -0.12081 0.11935 -0.10332 0.09986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07676 0.02900 0.00008 -0.07094 2 R2 0.07685 0.03016 0.00002 0.00111 3 R3 0.00124 -0.00432 0.00000 0.00436 4 R4 -0.00158 -0.18109 -0.00002 0.01063 5 R5 -0.00036 -0.00406 0.00004 0.01465 6 R6 -0.49495 0.61936 -0.00001 0.01632 7 R7 0.00124 -0.00329 0.00005 0.01781 8 R8 -0.00124 -0.00257 0.00000 0.01976 9 R9 -0.43157 0.56254 0.00000 0.02106 10 R10 -0.00018 0.00571 -0.00001 0.02458 11 R11 -0.00018 0.00652 0.00001 0.02839 12 R12 0.00666 -0.10332 0.00000 0.03205 13 R13 0.00043 -0.00209 0.00005 0.03614 14 R14 0.00311 -0.00744 0.00005 0.03686 15 R15 -0.10450 0.12255 -0.00007 0.04384 16 R16 -0.00009 0.00325 -0.00001 0.04828 17 R17 0.01029 -0.12081 0.00001 0.05060 18 R18 -0.00009 0.00128 -0.00004 0.05063 19 R19 0.00043 -0.00356 -0.00003 0.05731 20 R20 0.00750 -0.00218 -0.00002 0.06404 21 R21 0.00018 0.00008 -0.00002 0.07026 22 R22 -0.00025 0.00067 0.00002 0.07165 23 R23 -0.10068 0.02029 -0.00001 0.07434 24 R24 0.00017 -0.00041 0.00002 0.07909 25 R25 -0.00025 0.00087 0.00000 0.08278 26 A1 0.04821 -0.03714 -0.00001 0.09034 27 A2 0.06859 -0.00004 -0.00003 0.09343 28 A3 -0.14905 0.00956 0.00005 0.09546 29 A4 0.02581 -0.03583 0.00000 0.10861 30 A5 0.03621 0.03224 -0.00006 0.10928 31 A6 0.00956 -0.00796 0.00007 0.11360 32 A7 0.05111 -0.05807 -0.00004 0.12599 33 A8 0.07374 -0.00130 0.00008 0.12955 34 A9 0.03927 0.03404 -0.00001 0.14549 35 A10 0.06672 -0.01730 0.00002 0.15460 36 A11 -0.15830 0.01083 -0.00002 0.15696 37 A12 -0.00913 -0.05308 -0.00004 0.20676 38 A13 0.03107 -0.03181 -0.00006 0.21660 39 A14 -0.08267 -0.01152 0.00007 0.23847 40 A15 0.07051 0.01783 0.00000 0.24977 41 A16 0.01098 -0.00620 0.00003 0.25876 42 A17 -0.08114 -0.00958 0.00018 0.29012 43 A18 0.06973 0.01473 -0.00003 0.29427 44 A19 0.01028 -0.00516 0.00006 0.30320 45 A20 0.01151 -0.03258 -0.00007 0.34478 46 A21 0.01909 -0.01287 -0.00001 0.35530 47 A22 0.00819 -0.05270 -0.00004 0.35555 48 A23 0.02128 0.01614 -0.00004 0.35783 49 A24 -0.06799 0.02390 -0.00002 0.35800 50 A25 0.03079 -0.00101 0.00004 0.35816 51 A26 0.02484 0.01426 -0.00004 0.35840 52 A27 -0.00452 -0.00002 0.00001 0.36004 53 A28 -0.02024 -0.02415 0.00002 0.36039 54 A29 0.02847 0.01249 -0.00002 0.37054 55 A30 -0.02121 -0.01916 0.00002 0.37104 56 A31 -0.00729 0.00078 0.00003 0.37209 57 A32 -0.01798 -0.02160 -0.00003 0.42433 58 A33 0.07390 -0.04548 0.00000 0.44160 59 A34 -0.01464 -0.03474 -0.00020 0.45765 60 A35 0.02412 0.01555 0.00000 0.58056 61 A36 -0.07536 0.02263 -0.00002 0.66069 62 A37 0.03470 0.00221 -0.00001 1.10362 63 A38 -0.00030 0.00717 -0.00002 1.15017 64 A39 -0.00029 -0.01334 0.000001000.00000 65 A40 0.02042 0.00688 0.000001000.00000 66 A41 0.00071 -0.00569 0.000001000.00000 67 A42 -0.01763 0.01199 0.000001000.00000 68 A43 -0.00327 -0.00914 0.000001000.00000 69 A44 0.02531 0.01512 0.000001000.00000 70 A45 -0.00394 0.00026 0.000001000.00000 71 A46 0.00041 -0.00589 0.000001000.00000 72 A47 -0.01794 0.00639 0.000001000.00000 73 A48 -0.00578 -0.00860 0.000001000.00000 74 A49 0.00142 -0.00938 0.000001000.00000 75 D1 -0.23911 0.04778 0.000001000.00000 76 D2 -0.12690 0.03699 0.000001000.00000 77 D3 0.23857 -0.05401 0.000001000.00000 78 D4 0.12799 -0.05430 0.000001000.00000 79 D5 0.00394 -0.01618 0.000001000.00000 80 D6 -0.15317 0.09986 0.000001000.00000 81 D7 -0.07679 0.07051 0.000001000.00000 82 D8 0.15589 -0.12694 0.000001000.00000 83 D9 -0.00123 -0.01090 0.000001000.00000 84 D10 0.07515 -0.04024 0.000001000.00000 85 D11 0.08080 -0.07114 0.000001000.00000 86 D12 -0.07631 0.04490 0.000001000.00000 87 D13 0.00007 0.01555 0.000001000.00000 88 D14 -0.05620 -0.06323 0.000001000.00000 89 D15 0.06766 -0.06305 0.000001000.00000 90 D16 -0.13901 0.03587 0.000001000.00000 91 D17 -0.01516 0.03605 0.000001000.00000 92 D18 -0.10205 0.01194 0.000001000.00000 93 D19 0.02180 0.01211 0.000001000.00000 94 D20 0.04795 -0.03199 0.000001000.00000 95 D21 0.07788 -0.02679 0.000001000.00000 96 D22 0.11394 -0.04045 0.000001000.00000 97 D23 -0.03838 -0.01581 0.000001000.00000 98 D24 -0.00845 -0.01061 0.000001000.00000 99 D25 0.02761 -0.02428 0.000001000.00000 100 D26 -0.09784 -0.02724 0.000001000.00000 101 D27 -0.06791 -0.02204 0.000001000.00000 102 D28 -0.03185 -0.03571 0.000001000.00000 103 D29 0.14090 -0.01800 0.000001000.00000 104 D30 0.01525 -0.00570 0.000001000.00000 105 D31 0.05692 0.08534 0.000001000.00000 106 D32 -0.06872 0.09764 0.000001000.00000 107 D33 0.04974 0.00570 0.000001000.00000 108 D34 -0.07590 0.01799 0.000001000.00000 109 D35 0.04707 -0.02134 0.000001000.00000 110 D36 0.00791 -0.02054 0.000001000.00000 111 D37 -0.03595 -0.00883 0.000001000.00000 112 D38 -0.04473 0.00538 0.000001000.00000 113 D39 -0.08389 0.00618 0.000001000.00000 114 D40 -0.12776 0.01789 0.000001000.00000 115 D41 0.11387 -0.00016 0.000001000.00000 116 D42 0.07471 0.00063 0.000001000.00000 117 D43 0.03084 0.01234 0.000001000.00000 118 D44 0.03154 -0.01486 0.000001000.00000 119 D45 0.02899 -0.06259 0.000001000.00000 120 D46 -0.00410 0.01565 0.000001000.00000 121 D47 -0.00665 -0.03209 0.000001000.00000 122 D48 0.03234 -0.09137 0.000001000.00000 123 D49 0.02979 -0.13911 0.000001000.00000 124 D50 -0.01268 -0.00093 0.000001000.00000 125 D51 -0.01320 0.00965 0.000001000.00000 126 D52 -0.02084 0.02548 0.000001000.00000 127 D53 -0.01849 0.06476 0.000001000.00000 128 D54 -0.01901 0.07534 0.000001000.00000 129 D55 -0.02665 0.09117 0.000001000.00000 130 D56 0.01843 -0.04330 0.000001000.00000 131 D57 0.01791 -0.03273 0.000001000.00000 132 D58 0.01027 -0.01689 0.000001000.00000 133 D59 0.00230 0.00011 0.000001000.00000 134 D60 0.00111 -0.02590 0.000001000.00000 135 D61 0.00257 0.04409 0.000001000.00000 136 D62 0.00138 0.01808 0.000001000.00000 137 D63 -0.07880 0.04143 0.000001000.00000 138 D64 0.00433 -0.02101 0.000001000.00000 139 D65 -0.03277 0.09028 0.000001000.00000 140 D66 -0.07560 0.07050 0.000001000.00000 141 D67 0.00753 0.00806 0.000001000.00000 142 D68 -0.02957 0.11935 0.000001000.00000 143 D69 0.07105 -0.03841 0.000001000.00000 144 D70 0.06338 -0.01848 0.000001000.00000 145 D71 0.06325 -0.03281 0.000001000.00000 146 D72 0.02697 -0.08053 0.000001000.00000 147 D73 0.01930 -0.06060 0.000001000.00000 148 D74 0.01918 -0.07493 0.000001000.00000 149 D75 -0.01077 0.03090 0.000001000.00000 150 D76 -0.01844 0.05083 0.000001000.00000 151 D77 -0.01856 0.03650 0.000001000.00000 152 D78 -0.00182 -0.00513 0.000001000.00000 153 D79 -0.00193 -0.02181 0.000001000.00000 154 D80 0.01027 -0.00886 0.000001000.00000 155 D81 -0.00037 0.01873 0.000001000.00000 156 D82 -0.00048 0.00205 0.000001000.00000 157 D83 0.01171 0.01500 0.000001000.00000 158 D84 -0.01173 0.01320 0.000001000.00000 159 D85 -0.01184 -0.00348 0.000001000.00000 160 D86 0.00035 0.00947 0.000001000.00000 RFO step: Lambda0=8.055688862D-08 Lambda=-1.37569210D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158977 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 0.00000 0.00000 -0.00007 -0.00007 2.63441 R2 2.63452 0.00000 0.00000 0.00015 0.00015 2.63466 R3 2.01277 -0.00003 0.00000 -0.00007 -0.00007 2.01269 R4 2.58916 -0.00007 0.00000 0.00008 0.00008 2.58924 R5 2.79830 0.00000 0.00000 -0.00017 -0.00017 2.79813 R6 4.21813 -0.00001 0.00000 -0.00055 -0.00055 4.21758 R7 2.01276 -0.00003 0.00000 -0.00005 -0.00005 2.01271 R8 2.79824 -0.00001 0.00000 0.00005 0.00005 2.79829 R9 4.21582 0.00009 0.00000 -0.00092 -0.00092 4.21491 R10 2.25208 -0.00002 0.00000 -0.00003 -0.00003 2.25205 R11 2.25203 0.00000 0.00000 0.00000 0.00000 2.25203 R12 2.59050 -0.00019 0.00000 -0.00035 -0.00035 2.59015 R13 2.02960 0.00001 0.00000 0.00001 0.00001 2.02961 R14 2.86795 0.00005 0.00000 0.00003 0.00003 2.86798 R15 2.63866 -0.00003 0.00000 -0.00019 -0.00019 2.63846 R16 2.02620 -0.00002 0.00000 -0.00007 -0.00007 2.02613 R17 2.59007 -0.00002 0.00000 0.00021 0.00021 2.59028 R18 2.02614 0.00000 0.00000 0.00000 0.00000 2.02615 R19 2.02959 0.00001 0.00000 0.00004 0.00004 2.02962 R20 2.86775 0.00007 0.00000 0.00029 0.00029 2.86804 R21 2.04404 0.00001 0.00000 0.00003 0.00003 2.04407 R22 2.05035 -0.00002 0.00000 -0.00004 -0.00004 2.05031 R23 2.94914 -0.00020 0.00000 -0.00087 -0.00087 2.94827 R24 2.04415 -0.00005 0.00000 -0.00011 -0.00011 2.04404 R25 2.05021 0.00005 0.00000 0.00011 0.00011 2.05032 A1 1.93227 -0.00001 0.00000 -0.00008 -0.00008 1.93219 A2 2.21539 0.00000 0.00000 0.00035 0.00035 2.21574 A3 2.10308 -0.00001 0.00000 -0.00008 -0.00008 2.10300 A4 1.55860 -0.00001 0.00000 -0.00018 -0.00018 1.55842 A5 1.88791 0.00002 0.00000 0.00013 0.00013 1.88804 A6 1.87788 0.00000 0.00000 -0.00002 -0.00002 1.87786 A7 1.64877 -0.00001 0.00000 -0.00085 -0.00085 1.64792 A8 2.21492 0.00002 0.00000 0.00049 0.00049 2.21541 A9 1.88809 0.00001 0.00000 -0.00017 -0.00017 1.88792 A10 1.87858 -0.00002 0.00000 0.00001 0.00001 1.87859 A11 2.10365 -0.00002 0.00000 -0.00065 -0.00065 2.10300 A12 1.55925 0.00000 0.00000 -0.00003 -0.00003 1.55923 A13 1.64656 0.00000 0.00000 0.00079 0.00079 1.64736 A14 1.85205 0.00000 0.00000 0.00008 0.00008 1.85213 A15 2.13853 0.00001 0.00000 0.00005 0.00005 2.13857 A16 2.29256 -0.00001 0.00000 -0.00013 -0.00013 2.29243 A17 1.85217 -0.00001 0.00000 -0.00007 -0.00007 1.85209 A18 2.13840 0.00001 0.00000 0.00002 0.00002 2.13842 A19 2.29257 0.00000 0.00000 0.00005 0.00005 2.29262 A20 1.70853 -0.00001 0.00000 0.00003 0.00003 1.70856 A21 1.71782 -0.00003 0.00000 -0.00040 -0.00039 1.71742 A22 1.63784 0.00004 0.00000 0.00067 0.00067 1.63851 A23 2.07993 -0.00001 0.00000 0.00014 0.00014 2.08007 A24 2.09729 0.00001 0.00000 -0.00031 -0.00031 2.09698 A25 2.03509 0.00000 0.00000 0.00004 0.00005 2.03513 A26 2.07501 0.00003 0.00000 -0.00002 -0.00002 2.07499 A27 2.09479 -0.00002 0.00000 0.00008 0.00008 2.09487 A28 2.08568 -0.00001 0.00000 -0.00001 -0.00001 2.08567 A29 2.07498 -0.00002 0.00000 -0.00006 -0.00006 2.07492 A30 2.08547 0.00003 0.00000 0.00026 0.00026 2.08573 A31 2.09504 0.00000 0.00000 -0.00010 -0.00010 2.09494 A32 1.70969 -0.00004 0.00000 -0.00035 -0.00035 1.70934 A33 1.71642 0.00001 0.00000 0.00065 0.00065 1.71707 A34 1.63857 0.00005 0.00000 0.00028 0.00028 1.63885 A35 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 A36 2.09675 -0.00003 0.00000 -0.00006 -0.00006 2.09669 A37 2.03545 0.00001 0.00000 -0.00016 -0.00016 2.03528 A38 1.93097 0.00001 0.00000 0.00027 0.00027 1.93124 A39 1.86499 0.00001 0.00000 -0.00034 -0.00034 1.86465 A40 1.96304 0.00001 0.00000 0.00007 0.00007 1.96310 A41 1.86312 0.00001 0.00000 0.00007 0.00007 1.86319 A42 1.93854 0.00000 0.00000 0.00011 0.00011 1.93865 A43 1.89862 -0.00003 0.00000 -0.00021 -0.00021 1.89842 A44 1.96294 0.00001 0.00000 0.00006 0.00006 1.96300 A45 1.93161 0.00000 0.00000 -0.00041 -0.00041 1.93120 A46 1.86417 0.00004 0.00000 0.00065 0.00065 1.86482 A47 1.93890 -0.00003 0.00000 -0.00042 -0.00042 1.93848 A48 1.89835 -0.00002 0.00000 0.00017 0.00017 1.89852 A49 1.86325 0.00001 0.00000 0.00001 0.00001 1.86326 D1 -0.14653 0.00001 0.00000 -0.00057 -0.00057 -0.14710 D2 3.00491 0.00000 0.00000 -0.00087 -0.00087 3.00404 D3 0.14602 -0.00001 0.00000 0.00071 0.00070 0.14672 D4 -3.00499 -0.00001 0.00000 0.00069 0.00069 -3.00431 D5 -0.00178 0.00002 0.00000 0.00228 0.00228 0.00051 D6 2.72521 0.00003 0.00000 0.00125 0.00125 2.72646 D7 -1.79806 0.00003 0.00000 0.00207 0.00207 -1.79599 D8 -2.72788 0.00000 0.00000 0.00129 0.00129 -2.72659 D9 -0.00089 0.00000 0.00000 0.00025 0.00025 -0.00064 D10 1.75902 0.00000 0.00000 0.00107 0.00107 1.76010 D11 1.79327 0.00000 0.00000 0.00220 0.00220 1.79547 D12 -1.76293 0.00001 0.00000 0.00116 0.00116 -1.76177 D13 -0.00301 0.00001 0.00000 0.00198 0.00198 -0.00103 D14 -2.84438 -0.00002 0.00000 -0.00162 -0.00162 -2.84600 D15 0.30779 -0.00002 0.00000 -0.00160 -0.00160 0.30620 D16 -0.08659 0.00000 0.00000 -0.00058 -0.00058 -0.08717 D17 3.06558 0.00000 0.00000 -0.00056 -0.00056 3.06502 D18 1.83618 0.00000 0.00000 -0.00090 -0.00090 1.83528 D19 -1.29483 0.00000 0.00000 -0.00088 -0.00088 -1.29571 D20 -3.05143 0.00002 0.00000 -0.00122 -0.00122 -3.05266 D21 -0.93616 0.00000 0.00000 -0.00117 -0.00117 -0.93733 D22 1.11673 0.00001 0.00000 -0.00105 -0.00105 1.11568 D23 0.98384 0.00002 0.00000 -0.00152 -0.00152 0.98232 D24 3.09911 0.00001 0.00000 -0.00146 -0.00146 3.09765 D25 -1.13118 0.00001 0.00000 -0.00134 -0.00134 -1.13253 D26 -0.94762 0.00001 0.00000 -0.00134 -0.00134 -0.94897 D27 1.16765 -0.00001 0.00000 -0.00129 -0.00129 1.16636 D28 -3.06265 0.00000 0.00000 -0.00117 -0.00117 -3.06382 D29 0.08805 -0.00001 0.00000 0.00018 0.00018 0.08823 D30 -3.06460 0.00000 0.00000 0.00052 0.00052 -3.06408 D31 2.84637 0.00001 0.00000 -0.00047 -0.00047 2.84591 D32 -0.30628 0.00002 0.00000 -0.00012 -0.00012 -0.30641 D33 -1.83468 0.00001 0.00000 -0.00009 -0.00009 -1.83477 D34 1.29585 0.00002 0.00000 0.00025 0.00025 1.29610 D35 -0.97872 0.00000 0.00000 -0.00177 -0.00177 -0.98049 D36 -3.09390 -0.00001 0.00000 -0.00184 -0.00184 -3.09574 D37 1.13609 -0.00004 0.00000 -0.00183 -0.00183 1.13426 D38 3.05664 -0.00002 0.00000 -0.00228 -0.00228 3.05436 D39 0.94145 -0.00002 0.00000 -0.00235 -0.00235 0.93910 D40 -1.11174 -0.00005 0.00000 -0.00234 -0.00234 -1.11408 D41 0.95228 0.00000 0.00000 -0.00166 -0.00166 0.95062 D42 -1.16291 -0.00001 0.00000 -0.00173 -0.00173 -1.16464 D43 3.06708 -0.00003 0.00000 -0.00172 -0.00172 3.06536 D44 -1.13056 -0.00004 0.00000 -0.00048 -0.00048 -1.13104 D45 1.75916 -0.00004 0.00000 -0.00026 -0.00026 1.75890 D46 -2.95068 0.00000 0.00000 -0.00007 -0.00007 -2.95076 D47 -0.06096 0.00001 0.00000 0.00015 0.00015 -0.06081 D48 0.59970 0.00000 0.00000 0.00026 0.00026 0.59996 D49 -2.79377 0.00001 0.00000 0.00048 0.00048 -2.79329 D50 -0.97061 0.00001 0.00000 -0.00222 -0.00222 -0.97283 D51 -2.99241 -0.00001 0.00000 -0.00225 -0.00225 -2.99465 D52 1.20854 0.00001 0.00000 -0.00181 -0.00181 1.20673 D53 -2.74092 -0.00001 0.00000 -0.00260 -0.00260 -2.74352 D54 1.52047 -0.00002 0.00000 -0.00263 -0.00263 1.51784 D55 -0.56176 0.00000 0.00000 -0.00219 -0.00219 -0.56395 D56 0.79933 0.00000 0.00000 -0.00230 -0.00230 0.79702 D57 -1.22247 -0.00002 0.00000 -0.00233 -0.00233 -1.22480 D58 2.97848 0.00001 0.00000 -0.00190 -0.00190 2.97659 D59 -0.00095 0.00001 0.00000 0.00102 0.00102 0.00007 D60 2.89016 0.00001 0.00000 0.00146 0.00146 2.89162 D61 -2.89201 0.00000 0.00000 0.00078 0.00078 -2.89123 D62 -0.00089 0.00000 0.00000 0.00122 0.00122 0.00033 D63 1.13141 0.00001 0.00000 -0.00020 -0.00020 1.13120 D64 2.95058 0.00000 0.00000 0.00034 0.00034 2.95092 D65 -0.60031 -0.00001 0.00000 -0.00030 -0.00030 -0.60061 D66 -1.75830 0.00000 0.00000 -0.00070 -0.00070 -1.75900 D67 0.06087 0.00000 0.00000 -0.00016 -0.00016 0.06072 D68 2.79317 -0.00002 0.00000 -0.00080 -0.00080 2.79237 D69 -1.20475 0.00004 0.00000 -0.00136 -0.00136 -1.20611 D70 0.97531 0.00000 0.00000 -0.00219 -0.00219 0.97312 D71 2.99712 0.00003 0.00000 -0.00202 -0.00202 2.99510 D72 0.56726 0.00001 0.00000 -0.00162 -0.00162 0.56564 D73 2.74732 -0.00002 0.00000 -0.00245 -0.00245 2.74487 D74 -1.51405 0.00001 0.00000 -0.00228 -0.00228 -1.51633 D75 -2.97356 0.00000 0.00000 -0.00221 -0.00221 -2.97577 D76 -0.79350 -0.00003 0.00000 -0.00304 -0.00304 -0.79654 D77 1.22832 -0.00001 0.00000 -0.00287 -0.00287 1.22545 D78 -0.00361 -0.00002 0.00000 0.00258 0.00258 -0.00104 D79 -2.17967 0.00000 0.00000 0.00340 0.00340 -2.17627 D80 2.05765 0.00002 0.00000 0.00353 0.00353 2.06118 D81 2.17138 0.00000 0.00000 0.00307 0.00307 2.17445 D82 -0.00467 0.00001 0.00000 0.00389 0.00389 -0.00078 D83 -2.05054 0.00003 0.00000 0.00402 0.00402 -2.04652 D84 -2.06613 -0.00002 0.00000 0.00309 0.00309 -2.06304 D85 2.04100 0.00000 0.00000 0.00392 0.00392 2.04492 D86 -0.00487 0.00002 0.00000 0.00405 0.00405 -0.00082 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007071 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-6.476590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896477 -0.044233 -0.525866 2 6 0 -0.300312 0.663407 0.968784 3 1 0 0.064273 1.302145 1.739154 4 6 0 -0.260516 -0.706003 0.946594 5 1 0 0.140970 -1.346835 1.696619 6 6 0 -1.333136 -1.184583 0.044820 7 6 0 -1.399083 1.108018 0.081361 8 8 0 -1.708079 -2.284824 -0.218069 9 8 0 -1.836860 2.192625 -0.147077 10 6 0 1.318337 1.407206 -0.375789 11 6 0 0.931405 0.752591 -1.516158 12 6 0 0.970533 -0.642886 -1.539098 13 6 0 1.394539 -1.311854 -0.420361 14 1 0 1.125943 2.459990 -0.285479 15 1 0 0.393678 1.278327 -2.280376 16 1 0 0.462664 -1.172581 -2.320818 17 1 0 1.261585 -2.376187 -0.365034 18 6 0 2.433988 0.843865 0.485193 19 1 0 2.357599 1.213879 1.498739 20 1 0 3.365802 1.226408 0.082004 21 6 0 2.478248 -0.715442 0.459010 22 1 0 2.424708 -1.122785 1.459608 23 1 0 3.429506 -1.030892 0.043338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298364 0.000000 3 H 3.284447 1.065072 0.000000 4 C 2.298357 1.370168 2.183185 0.000000 5 H 3.284418 2.183013 2.650432 1.065079 0.000000 6 C 1.394071 2.309870 3.317730 1.480793 2.219854 7 C 1.394205 1.480708 2.219769 2.309899 3.317699 8 O 2.269468 3.475989 4.454021 2.438146 2.822204 9 O 2.269486 2.438161 2.822255 3.476064 4.454077 10 C 3.530472 2.231847 2.461036 2.950784 3.642226 11 C 3.100407 2.774891 3.413353 3.100535 3.918458 12 C 3.099157 3.100149 3.918084 2.774550 3.413734 13 C 3.528284 2.950238 3.642266 2.230433 2.460541 14 H 3.932422 2.614401 2.562594 3.669303 4.403499 15 H 3.173686 3.378874 4.033074 3.844329 4.771983 16 H 3.171841 3.843757 4.771410 3.378856 4.034061 17 H 3.929025 3.668478 4.403554 2.612791 2.562373 18 C 4.534742 2.782593 2.719924 3.142504 3.394797 19 H 4.876375 2.765567 2.307582 3.293226 3.392618 20 H 5.447533 3.813626 3.694858 4.199037 4.430362 21 C 4.534173 3.143484 3.396572 2.781844 2.719044 22 H 4.876272 3.295016 3.395598 2.765379 2.306910 23 H 5.446429 4.199839 4.432115 3.812832 3.694270 6 7 8 9 10 6 C 0.000000 7 C 2.293840 0.000000 8 O 1.191732 3.420017 0.000000 9 O 3.419955 1.191723 4.479863 0.000000 10 C 3.731567 2.771800 4.776522 3.259519 0.000000 11 C 3.364140 2.847731 4.228215 3.407546 1.370649 12 C 2.847652 3.362533 3.408232 4.226026 2.382673 13 C 2.769983 3.729857 3.257888 4.774725 2.720493 14 H 4.408977 2.887587 5.527160 2.978060 1.074024 15 H 3.801887 2.969983 4.622395 3.219038 2.121098 16 H 2.970065 3.799697 3.220367 4.619261 3.342247 17 H 2.884524 4.406599 2.974702 5.524664 3.783834 18 C 4.301133 3.863326 5.238319 4.523169 1.517669 19 H 4.635518 4.016569 5.631882 4.610871 2.152044 20 H 5.281504 4.766356 6.177627 5.296578 2.105795 21 C 3.862421 4.301317 4.521806 5.238736 2.558890 22 H 4.015824 4.636533 4.609216 5.633325 3.315659 23 H 4.765122 5.281255 5.294853 6.177534 3.252233 11 12 13 14 15 11 C 0.000000 12 C 1.396214 0.000000 13 C 2.382687 1.370720 0.000000 14 H 2.113677 3.350157 3.783801 0.000000 15 H 1.072183 2.138530 3.342217 2.431492 0.000000 16 H 2.138570 1.072191 2.121208 4.216411 2.452212 17 H 3.350128 2.113640 1.074031 4.838733 4.216310 18 C 2.504294 2.906867 2.558829 2.217381 3.464100 19 H 3.366960 3.820992 3.315080 2.500640 4.259442 20 H 2.950409 3.443769 3.252849 2.583358 3.796980 21 C 2.906739 2.504177 1.517704 3.530774 3.978037 22 H 3.821279 3.367071 2.152041 4.191468 4.886502 23 H 3.442869 2.949780 2.105955 4.195328 4.466362 16 17 18 19 20 16 H 0.000000 17 H 2.431467 0.000000 18 C 3.978173 3.530743 0.000000 19 H 4.886204 4.190880 1.081676 0.000000 20 H 4.467316 4.195982 1.084979 1.738899 0.000000 21 C 3.463956 2.217519 1.560155 2.194966 2.168103 22 H 4.259544 2.500638 2.194831 2.337956 2.881347 23 H 3.796243 2.583886 2.168180 2.882044 2.258530 21 22 23 21 C 0.000000 22 H 1.081662 0.000000 23 H 1.084981 1.738932 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002478 0.000226 0.352192 2 6 0 0.345467 0.684958 -1.085838 3 1 0 -0.058640 1.324978 -1.835138 4 6 0 0.345278 -0.685210 -1.085275 5 1 0 -0.058732 -1.325454 -1.834446 6 6 0 1.455990 -1.146774 -0.221547 7 6 0 1.455646 1.147066 -0.221862 8 8 0 1.869315 -2.239735 0.012595 9 8 0 1.868640 2.240128 0.012352 10 6 0 -1.255268 1.360353 0.315101 11 6 0 -0.817985 0.699269 1.433327 12 6 0 -0.816743 -0.696944 1.434189 13 6 0 -1.252815 -1.360138 0.316652 14 1 0 -1.095511 2.419551 0.236985 15 1 0 -0.274170 1.228191 2.191010 16 1 0 -0.272251 -1.224019 2.192683 17 1 0 -1.091247 -2.419179 0.240025 18 6 0 -2.378192 0.778673 -0.523950 19 1 0 -2.340866 1.166697 -1.532944 20 1 0 -3.308815 1.127718 -0.088878 21 6 0 -2.377328 -0.781481 -0.522424 22 1 0 -2.340358 -1.171258 -1.530739 23 1 0 -3.307175 -1.130809 -0.085915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366242 0.8949542 0.6724967 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 824.6791995980 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 -0.000047 0.000040 Ang= -0.04 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) = -605.610368095 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 8 -0.000006706 0.000025048 0.000020534 2 6 0.000024280 -0.000010356 0.000014759 3 1 0.000014146 -0.000008798 0.000005366 4 6 -0.000083981 0.000053766 0.000049261 5 1 0.000012373 -0.000007762 -0.000006607 6 6 0.000009172 0.000000518 -0.000008002 7 6 -0.000008302 -0.000032607 -0.000034994 8 8 0.000000024 -0.000006873 -0.000009673 9 8 0.000000010 0.000010804 0.000001625 10 6 -0.000019879 -0.000004379 0.000040687 11 6 -0.000002142 -0.000001044 -0.000040683 12 6 0.000033341 -0.000019766 -0.000035576 13 6 0.000038897 -0.000013555 -0.000023347 14 1 -0.000009425 -0.000002390 -0.000003537 15 1 -0.000002129 0.000001323 -0.000004021 16 1 -0.000021608 0.000007428 0.000014522 17 1 0.000011954 0.000002775 0.000004527 18 6 0.000019744 0.000009962 -0.000004519 19 1 -0.000002873 0.000001852 -0.000001669 20 1 0.000005393 0.000005734 0.000000343 21 6 -0.000009861 0.000003464 0.000024351 22 1 0.000007830 -0.000013639 0.000005569 23 1 -0.000010256 -0.000001504 -0.000008917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083981 RMS 0.000020584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055879 RMS 0.000008101 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 21 22 26 27 28 30 31 32 34 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06982 0.00033 0.00444 0.01052 0.01502 Eigenvalues --- 0.01638 0.01841 0.01981 0.02093 0.02458 Eigenvalues --- 0.02831 0.03210 0.03612 0.03699 0.04368 Eigenvalues --- 0.04824 0.05047 0.05061 0.05717 0.06398 Eigenvalues --- 0.07025 0.07161 0.07431 0.07900 0.08276 Eigenvalues --- 0.09021 0.09334 0.09537 0.10866 0.10931 Eigenvalues --- 0.11352 0.12609 0.12934 0.14549 0.15463 Eigenvalues --- 0.15697 0.20675 0.21671 0.23855 0.24976 Eigenvalues --- 0.25877 0.29035 0.29427 0.30318 0.34487 Eigenvalues --- 0.35530 0.35556 0.35783 0.35800 0.35816 Eigenvalues --- 0.35841 0.36004 0.36039 0.37052 0.37104 Eigenvalues --- 0.37200 0.42470 0.44175 0.45879 0.58055 Eigenvalues --- 0.66072 1.10362 1.150161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 D8 1 0.61793 0.56323 -0.18072 -0.13826 -0.12577 R15 R17 D68 R12 D6 1 0.12304 -0.12062 0.11794 -0.10437 0.10247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07676 0.02875 0.00003 -0.06982 2 R2 0.07680 0.02982 0.00001 0.00033 3 R3 0.00125 -0.00435 0.00001 0.00444 4 R4 -0.00149 -0.18072 0.00000 0.01052 5 R5 -0.00036 -0.00393 -0.00001 0.01502 6 R6 -0.49512 0.61793 0.00000 0.01638 7 R7 0.00125 -0.00331 -0.00002 0.01841 8 R8 -0.00121 -0.00251 0.00000 0.01981 9 R9 -0.43170 0.56323 0.00000 0.02093 10 R10 -0.00018 0.00536 0.00000 0.02458 11 R11 -0.00018 0.00619 0.00000 0.02831 12 R12 0.00676 -0.10437 -0.00001 0.03210 13 R13 0.00043 -0.00206 0.00000 0.03612 14 R14 0.00307 -0.00733 -0.00001 0.03699 15 R15 -0.10452 0.12304 0.00001 0.04368 16 R16 -0.00009 0.00325 -0.00001 0.04824 17 R17 0.01032 -0.12062 0.00001 0.05047 18 R18 -0.00009 0.00130 0.00000 0.05061 19 R19 0.00043 -0.00349 -0.00001 0.05717 20 R20 0.00756 -0.00218 0.00000 0.06398 21 R21 0.00018 0.00004 -0.00001 0.07025 22 R22 -0.00025 0.00062 0.00000 0.07161 23 R23 -0.10059 0.02029 -0.00001 0.07431 24 R24 0.00018 -0.00044 0.00002 0.07900 25 R25 -0.00025 0.00084 0.00002 0.08276 26 A1 0.04814 -0.03688 0.00000 0.09021 27 A2 0.06849 0.00043 -0.00001 0.09334 28 A3 -0.14894 0.00959 0.00003 0.09537 29 A4 0.02589 -0.03642 -0.00002 0.10866 30 A5 0.03623 0.03226 0.00000 0.10931 31 A6 0.00959 -0.00781 0.00001 0.11352 32 A7 0.05115 -0.05921 0.00002 0.12609 33 A8 0.07363 -0.00048 0.00002 0.12934 34 A9 0.03915 0.03381 0.00000 0.14549 35 A10 0.06669 -0.01758 -0.00001 0.15463 36 A11 -0.15821 0.01029 0.00000 0.15697 37 A12 -0.00907 -0.05298 0.00001 0.20675 38 A13 0.03119 -0.03167 0.00001 0.21671 39 A14 -0.08263 -0.01151 -0.00001 0.23855 40 A15 0.07049 0.01771 0.00001 0.24976 41 A16 0.01099 -0.00607 -0.00001 0.25877 42 A17 -0.08116 -0.00976 -0.00001 0.29035 43 A18 0.06974 0.01473 0.00000 0.29427 44 A19 0.01029 -0.00496 0.00002 0.30318 45 A20 0.01159 -0.03185 0.00000 0.34487 46 A21 0.01916 -0.01433 0.00000 0.35530 47 A22 0.00818 -0.05189 0.00001 0.35556 48 A23 0.02122 0.01642 0.00001 0.35783 49 A24 -0.06799 0.02359 0.00000 0.35800 50 A25 0.03079 -0.00100 0.00000 0.35816 51 A26 0.02484 0.01391 0.00001 0.35841 52 A27 -0.00453 0.00046 0.00000 0.36004 53 A28 -0.02022 -0.02430 -0.00001 0.36039 54 A29 0.02841 0.01268 0.00000 0.37052 55 A30 -0.02118 -0.01929 -0.00001 0.37104 56 A31 -0.00727 0.00110 0.00000 0.37200 57 A32 -0.01790 -0.02196 -0.00001 0.42470 58 A33 0.07388 -0.04437 0.00002 0.44175 59 A34 -0.01458 -0.03522 0.00004 0.45879 60 A35 0.02410 0.01561 -0.00002 0.58055 61 A36 -0.07538 0.02292 -0.00002 0.66072 62 A37 0.03465 0.00182 0.00000 1.10362 63 A38 -0.00032 0.00724 0.00001 1.15016 64 A39 -0.00023 -0.01367 0.000001000.00000 65 A40 0.02035 0.00708 0.000001000.00000 66 A41 0.00070 -0.00569 0.000001000.00000 67 A42 -0.01761 0.01202 0.000001000.00000 68 A43 -0.00324 -0.00915 0.000001000.00000 69 A44 0.02532 0.01480 0.000001000.00000 70 A45 -0.00391 -0.00043 0.000001000.00000 71 A46 0.00035 -0.00509 0.000001000.00000 72 A47 -0.01793 0.00589 0.000001000.00000 73 A48 -0.00579 -0.00776 0.000001000.00000 74 A49 0.00143 -0.00938 0.000001000.00000 75 D1 -0.23894 0.04711 0.000001000.00000 76 D2 -0.12673 0.03555 0.000001000.00000 77 D3 0.23837 -0.05281 0.000001000.00000 78 D4 0.12788 -0.05258 0.000001000.00000 79 D5 0.00396 -0.01334 0.000001000.00000 80 D6 -0.15334 0.10247 0.000001000.00000 81 D7 -0.07685 0.07310 0.000001000.00000 82 D8 0.15606 -0.12577 0.000001000.00000 83 D9 -0.00124 -0.00996 0.000001000.00000 84 D10 0.07524 -0.03934 0.000001000.00000 85 D11 0.08093 -0.06875 0.000001000.00000 86 D12 -0.07637 0.04706 0.000001000.00000 87 D13 0.00011 0.01768 0.000001000.00000 88 D14 -0.05574 -0.06619 0.000001000.00000 89 D15 0.06801 -0.06659 0.000001000.00000 90 D16 -0.13886 0.03455 0.000001000.00000 91 D17 -0.01511 0.03415 0.000001000.00000 92 D18 -0.10189 0.01033 0.000001000.00000 93 D19 0.02185 0.00993 0.000001000.00000 94 D20 0.04800 -0.03336 0.000001000.00000 95 D21 0.07789 -0.02804 0.000001000.00000 96 D22 0.11398 -0.04176 0.000001000.00000 97 D23 -0.03826 -0.01750 0.000001000.00000 98 D24 -0.00837 -0.01218 0.000001000.00000 99 D25 0.02771 -0.02589 0.000001000.00000 100 D26 -0.09773 -0.02860 0.000001000.00000 101 D27 -0.06783 -0.02327 0.000001000.00000 102 D28 -0.03175 -0.03699 0.000001000.00000 103 D29 0.14081 -0.01822 0.000001000.00000 104 D30 0.01517 -0.00506 0.000001000.00000 105 D31 0.05683 0.08519 0.000001000.00000 106 D32 -0.06881 0.09835 0.000001000.00000 107 D33 0.04963 0.00574 0.000001000.00000 108 D34 -0.07601 0.01890 0.000001000.00000 109 D35 0.04715 -0.02305 0.000001000.00000 110 D36 0.00800 -0.02248 0.000001000.00000 111 D37 -0.03587 -0.01040 0.000001000.00000 112 D38 -0.04458 0.00283 0.000001000.00000 113 D39 -0.08372 0.00339 0.000001000.00000 114 D40 -0.12760 0.01548 0.000001000.00000 115 D41 0.11393 -0.00214 0.000001000.00000 116 D42 0.07479 -0.00157 0.000001000.00000 117 D43 0.03091 0.01052 0.000001000.00000 118 D44 0.03162 -0.01527 0.000001000.00000 119 D45 0.02913 -0.06310 0.000001000.00000 120 D46 -0.00413 0.01644 0.000001000.00000 121 D47 -0.00662 -0.03139 0.000001000.00000 122 D48 0.03242 -0.09043 0.000001000.00000 123 D49 0.02993 -0.13826 0.000001000.00000 124 D50 -0.01262 -0.00348 0.000001000.00000 125 D51 -0.01315 0.00726 0.000001000.00000 126 D52 -0.02081 0.02319 0.000001000.00000 127 D53 -0.01845 0.06090 0.000001000.00000 128 D54 -0.01899 0.07163 0.000001000.00000 129 D55 -0.02664 0.08756 0.000001000.00000 130 D56 0.01860 -0.04708 0.000001000.00000 131 D57 0.01806 -0.03635 0.000001000.00000 132 D58 0.01041 -0.02041 0.000001000.00000 133 D59 0.00225 0.00084 0.000001000.00000 134 D60 0.00112 -0.02350 0.000001000.00000 135 D61 0.00247 0.04482 0.000001000.00000 136 D62 0.00134 0.02047 0.000001000.00000 137 D63 -0.07877 0.04093 0.000001000.00000 138 D64 0.00438 -0.02041 0.000001000.00000 139 D65 -0.03288 0.09050 0.000001000.00000 140 D66 -0.07563 0.06838 0.000001000.00000 141 D67 0.00752 0.00704 0.000001000.00000 142 D68 -0.02975 0.11794 0.000001000.00000 143 D69 0.07113 -0.04070 0.000001000.00000 144 D70 0.06347 -0.02222 0.000001000.00000 145 D71 0.06334 -0.03647 0.000001000.00000 146 D72 0.02717 -0.08346 0.000001000.00000 147 D73 0.01951 -0.06498 0.000001000.00000 148 D74 0.01938 -0.07923 0.000001000.00000 149 D75 -0.01073 0.02768 0.000001000.00000 150 D76 -0.01838 0.04616 0.000001000.00000 151 D77 -0.01851 0.03191 0.000001000.00000 152 D78 -0.00189 -0.00103 0.000001000.00000 153 D79 -0.00203 -0.01615 0.000001000.00000 154 D80 0.01016 -0.00342 0.000001000.00000 155 D81 -0.00050 0.02311 0.000001000.00000 156 D82 -0.00064 0.00799 0.000001000.00000 157 D83 0.01154 0.02073 0.000001000.00000 158 D84 -0.01184 0.01759 0.000001000.00000 159 D85 -0.01198 0.00247 0.000001000.00000 160 D86 0.00021 0.01520 0.000001000.00000 RFO step: Lambda0=1.584821235D-08 Lambda=-3.38408097D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272950 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00001 0.00000 -0.00015 -0.00015 2.63426 R2 2.63466 -0.00003 0.00000 0.00008 0.00008 2.63474 R3 2.01269 0.00000 0.00000 0.00002 0.00002 2.01272 R4 2.58924 -0.00002 0.00000 0.00023 0.00023 2.58947 R5 2.79813 0.00001 0.00000 -0.00011 -0.00011 2.79802 R6 4.21758 0.00000 0.00000 -0.00054 -0.00054 4.21704 R7 2.01271 0.00000 0.00000 0.00004 0.00004 2.01275 R8 2.79829 0.00001 0.00000 0.00019 0.00019 2.79848 R9 4.21491 0.00006 0.00000 -0.00219 -0.00219 4.21271 R10 2.25205 0.00001 0.00000 0.00007 0.00007 2.25211 R11 2.25203 0.00001 0.00000 0.00009 0.00009 2.25212 R12 2.59015 0.00004 0.00000 0.00060 0.00060 2.59075 R13 2.02961 0.00000 0.00000 -0.00002 -0.00002 2.02959 R14 2.86798 0.00001 0.00000 -0.00003 -0.00003 2.86795 R15 2.63846 0.00000 0.00000 -0.00039 -0.00039 2.63807 R16 2.02613 0.00000 0.00000 0.00002 0.00002 2.02615 R17 2.59028 0.00001 0.00000 0.00044 0.00044 2.59072 R18 2.02615 0.00000 0.00000 -0.00003 -0.00003 2.02612 R19 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02962 R20 2.86804 0.00000 0.00000 0.00003 0.00003 2.86808 R21 2.04407 0.00000 0.00000 -0.00002 -0.00002 2.04406 R22 2.05031 0.00001 0.00000 0.00005 0.00005 2.05037 R23 2.94827 0.00001 0.00000 0.00017 0.00017 2.94844 R24 2.04404 0.00001 0.00000 0.00009 0.00009 2.04414 R25 2.05032 -0.00001 0.00000 -0.00004 -0.00004 2.05028 A1 1.93219 0.00000 0.00000 0.00006 0.00006 1.93226 A2 2.21574 0.00000 0.00000 -0.00036 -0.00036 2.21538 A3 2.10300 0.00001 0.00000 0.00039 0.00039 2.10339 A4 1.55842 0.00000 0.00000 0.00077 0.00078 1.55920 A5 1.88804 0.00000 0.00000 -0.00002 -0.00002 1.88802 A6 1.87786 0.00001 0.00000 0.00037 0.00037 1.87823 A7 1.64792 -0.00001 0.00000 -0.00128 -0.00128 1.64664 A8 2.21541 0.00000 0.00000 -0.00018 -0.00018 2.21522 A9 1.88792 0.00000 0.00000 -0.00006 -0.00006 1.88786 A10 1.87859 -0.00001 0.00000 -0.00035 -0.00036 1.87824 A11 2.10300 0.00000 0.00000 0.00018 0.00018 2.10318 A12 1.55923 0.00000 0.00000 -0.00107 -0.00107 1.55815 A13 1.64736 0.00000 0.00000 0.00186 0.00186 1.64922 A14 1.85213 0.00000 0.00000 0.00000 0.00000 1.85213 A15 2.13857 0.00000 0.00000 0.00004 0.00004 2.13862 A16 2.29243 0.00001 0.00000 -0.00005 -0.00005 2.29238 A17 1.85209 0.00001 0.00000 0.00001 0.00001 1.85211 A18 2.13842 0.00000 0.00000 -0.00004 -0.00004 2.13838 A19 2.29262 -0.00001 0.00000 0.00003 0.00003 2.29265 A20 1.70856 0.00001 0.00000 0.00064 0.00064 1.70920 A21 1.71742 -0.00001 0.00000 -0.00035 -0.00035 1.71707 A22 1.63851 0.00000 0.00000 0.00036 0.00036 1.63887 A23 2.08007 0.00000 0.00000 -0.00011 -0.00011 2.07996 A24 2.09698 0.00000 0.00000 -0.00053 -0.00053 2.09645 A25 2.03513 0.00000 0.00000 0.00038 0.00038 2.03551 A26 2.07499 -0.00001 0.00000 -0.00025 -0.00025 2.07474 A27 2.09487 0.00000 0.00000 0.00005 0.00005 2.09492 A28 2.08567 0.00000 0.00000 0.00012 0.00012 2.08579 A29 2.07492 0.00000 0.00000 -0.00003 -0.00003 2.07489 A30 2.08573 0.00000 0.00000 0.00001 0.00001 2.08573 A31 2.09494 0.00000 0.00000 -0.00029 -0.00029 2.09465 A32 1.70934 0.00000 0.00000 -0.00004 -0.00004 1.70930 A33 1.71707 0.00001 0.00000 0.00008 0.00008 1.71715 A34 1.63885 0.00000 0.00000 0.00007 0.00007 1.63892 A35 2.07989 0.00000 0.00000 -0.00012 -0.00012 2.07977 A36 2.09669 0.00001 0.00000 0.00048 0.00048 2.09717 A37 2.03528 -0.00001 0.00000 -0.00040 -0.00040 2.03489 A38 1.93124 0.00000 0.00000 -0.00001 -0.00001 1.93122 A39 1.86465 0.00000 0.00000 -0.00002 -0.00002 1.86463 A40 1.96310 0.00000 0.00000 -0.00019 -0.00019 1.96291 A41 1.86319 0.00000 0.00000 0.00010 0.00010 1.86329 A42 1.93865 0.00000 0.00000 -0.00004 -0.00004 1.93861 A43 1.89842 0.00001 0.00000 0.00019 0.00019 1.89860 A44 1.96300 0.00000 0.00000 -0.00007 -0.00008 1.96292 A45 1.93120 0.00000 0.00000 -0.00011 -0.00011 1.93110 A46 1.86482 -0.00001 0.00000 -0.00011 -0.00011 1.86471 A47 1.93848 0.00000 0.00000 0.00035 0.00035 1.93883 A48 1.89852 0.00001 0.00000 0.00002 0.00002 1.89854 A49 1.86326 0.00000 0.00000 -0.00010 -0.00010 1.86316 D1 -0.14710 0.00001 0.00000 0.00021 0.00021 -0.14689 D2 3.00404 0.00001 0.00000 0.00038 0.00038 3.00441 D3 0.14672 -0.00001 0.00000 0.00029 0.00029 0.14701 D4 -3.00431 0.00000 0.00000 0.00039 0.00039 -3.00392 D5 0.00051 -0.00001 0.00000 0.00105 0.00105 0.00156 D6 2.72646 0.00001 0.00000 0.00096 0.00096 2.72742 D7 -1.79599 0.00000 0.00000 0.00288 0.00289 -1.79311 D8 -2.72659 -0.00001 0.00000 0.00093 0.00093 -2.72566 D9 -0.00064 0.00000 0.00000 0.00084 0.00084 0.00020 D10 1.76010 0.00000 0.00000 0.00276 0.00276 1.76286 D11 1.79547 0.00000 0.00000 0.00223 0.00223 1.79769 D12 -1.76177 0.00001 0.00000 0.00214 0.00214 -1.75963 D13 -0.00103 0.00001 0.00000 0.00406 0.00406 0.00303 D14 -2.84600 0.00000 0.00000 -0.00061 -0.00061 -2.84661 D15 0.30620 0.00000 0.00000 -0.00072 -0.00072 0.30548 D16 -0.08717 0.00000 0.00000 -0.00070 -0.00070 -0.08787 D17 3.06502 0.00000 0.00000 -0.00081 -0.00081 3.06421 D18 1.83528 0.00001 0.00000 -0.00079 -0.00079 1.83449 D19 -1.29571 0.00000 0.00000 -0.00090 -0.00090 -1.29661 D20 -3.05266 -0.00001 0.00000 -0.00363 -0.00363 -3.05628 D21 -0.93733 -0.00001 0.00000 -0.00367 -0.00367 -0.94099 D22 1.11568 -0.00001 0.00000 -0.00326 -0.00326 1.11242 D23 0.98232 0.00000 0.00000 -0.00363 -0.00363 0.97869 D24 3.09765 -0.00001 0.00000 -0.00367 -0.00367 3.09398 D25 -1.13253 -0.00001 0.00000 -0.00327 -0.00327 -1.13579 D26 -0.94897 0.00000 0.00000 -0.00321 -0.00321 -0.95218 D27 1.16636 0.00000 0.00000 -0.00325 -0.00325 1.16311 D28 -3.06382 0.00000 0.00000 -0.00285 -0.00284 -3.06666 D29 0.08823 -0.00001 0.00000 -0.00067 -0.00067 0.08757 D30 -3.06408 -0.00001 0.00000 -0.00085 -0.00085 -3.06493 D31 2.84591 0.00000 0.00000 -0.00085 -0.00085 2.84506 D32 -0.30641 0.00000 0.00000 -0.00103 -0.00103 -0.30744 D33 -1.83477 0.00000 0.00000 -0.00098 -0.00098 -1.83575 D34 1.29610 0.00000 0.00000 -0.00116 -0.00116 1.29494 D35 -0.98049 -0.00001 0.00000 -0.00366 -0.00366 -0.98414 D36 -3.09574 -0.00001 0.00000 -0.00354 -0.00354 -3.09928 D37 1.13426 0.00000 0.00000 -0.00316 -0.00316 1.13110 D38 3.05436 -0.00001 0.00000 -0.00295 -0.00295 3.05141 D39 0.93910 0.00000 0.00000 -0.00283 -0.00283 0.93627 D40 -1.11408 0.00000 0.00000 -0.00245 -0.00245 -1.11653 D41 0.95062 -0.00001 0.00000 -0.00311 -0.00310 0.94751 D42 -1.16464 -0.00001 0.00000 -0.00298 -0.00298 -1.16762 D43 3.06536 0.00000 0.00000 -0.00261 -0.00261 3.06276 D44 -1.13104 0.00000 0.00000 0.00044 0.00044 -1.13060 D45 1.75890 -0.00001 0.00000 0.00013 0.00013 1.75903 D46 -2.95076 0.00000 0.00000 0.00050 0.00050 -2.95026 D47 -0.06081 0.00000 0.00000 0.00019 0.00019 -0.06062 D48 0.59996 0.00001 0.00000 0.00113 0.00113 0.60109 D49 -2.79329 0.00000 0.00000 0.00082 0.00082 -2.79246 D50 -0.97283 0.00001 0.00000 -0.00322 -0.00322 -0.97605 D51 -2.99465 0.00001 0.00000 -0.00332 -0.00332 -2.99798 D52 1.20673 0.00000 0.00000 -0.00343 -0.00343 1.20330 D53 -2.74352 -0.00001 0.00000 -0.00409 -0.00409 -2.74761 D54 1.51784 -0.00001 0.00000 -0.00419 -0.00419 1.51365 D55 -0.56395 -0.00001 0.00000 -0.00430 -0.00430 -0.56825 D56 0.79702 0.00000 0.00000 -0.00337 -0.00337 0.79366 D57 -1.22480 0.00000 0.00000 -0.00347 -0.00347 -1.22827 D58 2.97659 -0.00001 0.00000 -0.00358 -0.00358 2.97301 D59 0.00007 0.00000 0.00000 0.00104 0.00104 0.00111 D60 2.89162 -0.00001 0.00000 -0.00040 -0.00040 2.89122 D61 -2.89123 0.00000 0.00000 0.00136 0.00136 -2.88987 D62 0.00033 -0.00001 0.00000 -0.00008 -0.00008 0.00024 D63 1.13120 -0.00001 0.00000 0.00013 0.00013 1.13133 D64 2.95092 0.00000 0.00000 0.00016 0.00016 2.95109 D65 -0.60061 0.00000 0.00000 -0.00004 -0.00004 -0.60065 D66 -1.75900 0.00001 0.00000 0.00154 0.00154 -1.75746 D67 0.06072 0.00001 0.00000 0.00157 0.00157 0.06229 D68 2.79237 0.00001 0.00000 0.00137 0.00137 2.79374 D69 -1.20611 0.00000 0.00000 -0.00327 -0.00327 -1.20938 D70 0.97312 0.00001 0.00000 -0.00295 -0.00295 0.97017 D71 2.99510 0.00000 0.00000 -0.00318 -0.00318 2.99192 D72 0.56564 0.00000 0.00000 -0.00318 -0.00318 0.56246 D73 2.74487 0.00001 0.00000 -0.00286 -0.00286 2.74201 D74 -1.51633 0.00000 0.00000 -0.00310 -0.00310 -1.51943 D75 -2.97577 0.00000 0.00000 -0.00332 -0.00332 -2.97909 D76 -0.79654 0.00001 0.00000 -0.00301 -0.00301 -0.79955 D77 1.22545 0.00000 0.00000 -0.00324 -0.00324 1.22220 D78 -0.00104 0.00001 0.00000 0.00493 0.00493 0.00389 D79 -2.17627 0.00000 0.00000 0.00486 0.00486 -2.17141 D80 2.06118 0.00000 0.00000 0.00477 0.00476 2.06594 D81 2.17445 0.00000 0.00000 0.00474 0.00474 2.17919 D82 -0.00078 0.00000 0.00000 0.00467 0.00467 0.00389 D83 -2.04652 -0.00001 0.00000 0.00457 0.00457 -2.04195 D84 -2.06304 0.00000 0.00000 0.00495 0.00495 -2.05809 D85 2.04492 0.00000 0.00000 0.00488 0.00488 2.04979 D86 -0.00082 -0.00001 0.00000 0.00478 0.00478 0.00396 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010447 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-1.608165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896624 -0.041381 -0.525787 2 6 0 -0.299259 0.661667 0.969739 3 1 0 0.066789 1.298247 1.741216 4 6 0 -0.260977 -0.707861 0.944926 5 1 0 0.139695 -1.350438 1.693926 6 6 0 -1.334111 -1.183471 0.042032 7 6 0 -1.398140 1.109109 0.083975 8 8 0 -1.709765 -2.282850 -0.223597 9 8 0 -1.835425 2.194563 -0.141598 10 6 0 1.317055 1.406909 -0.376368 11 6 0 0.930707 0.751335 -1.516766 12 6 0 0.971614 -0.643895 -1.538956 13 6 0 1.395478 -1.311836 -0.419267 14 1 0 1.122946 2.459386 -0.286269 15 1 0 0.392019 1.276082 -2.281002 16 1 0 0.464052 -1.174672 -2.320122 17 1 0 1.263910 -2.376324 -0.363679 18 6 0 2.434527 0.845328 0.483369 19 1 0 2.360764 1.218052 1.496109 20 1 0 3.365553 1.226315 0.076820 21 6 0 2.477596 -0.714166 0.461239 22 1 0 2.421402 -1.119294 1.462644 23 1 0 3.429508 -1.031447 0.048517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298358 0.000000 3 H 3.284646 1.065083 0.000000 4 C 2.298376 1.370288 2.183112 0.000000 5 H 3.284410 2.183047 2.650110 1.065103 0.000000 6 C 1.393991 2.309999 3.317932 1.480891 2.220075 7 C 1.394247 1.480649 2.219964 2.309926 3.317567 8 O 2.269453 3.476171 4.454312 2.438242 2.822551 9 O 2.269536 2.438165 2.822551 3.476132 4.453907 10 C 3.528116 2.231560 2.461531 2.950976 3.643522 11 C 3.099070 2.775529 3.414661 3.099885 3.918123 12 C 3.101019 3.100510 3.917927 2.773633 3.412157 13 C 3.530345 2.948929 3.639455 2.229271 2.458468 14 H 3.927977 2.613812 2.564061 3.669133 4.404851 15 H 3.170863 3.379747 4.035407 3.843052 4.770988 16 H 3.174393 3.844212 4.771542 3.376998 4.030965 17 H 3.932837 3.667545 4.400699 2.611799 2.559304 18 C 4.534702 2.782782 2.719099 3.145024 3.398984 19 H 4.878482 2.768095 2.308426 3.299465 3.401385 20 H 5.446163 3.814050 3.695569 4.200757 4.434055 21 C 4.534386 3.140448 3.391185 2.780966 2.718481 22 H 4.874536 3.288887 3.386194 2.762692 2.305018 23 H 5.447728 4.197498 4.427254 3.811553 3.692153 6 7 8 9 10 6 C 0.000000 7 C 2.293858 0.000000 8 O 1.191767 3.420102 0.000000 9 O 3.419964 1.191769 4.479927 0.000000 10 C 3.730122 2.769997 4.774862 3.257859 0.000000 11 C 3.361953 2.848491 4.225004 3.409616 1.370967 12 C 2.847286 3.364916 3.406778 4.229530 2.382591 13 C 2.771269 3.730754 3.259401 4.776052 2.720214 14 H 4.406281 2.883782 5.524218 2.973722 1.074012 15 H 3.798081 2.970802 4.616970 3.222137 2.121424 16 H 2.968710 3.803037 3.216979 4.624424 3.342208 17 H 2.887423 4.408531 2.978440 5.527043 3.783628 18 C 4.302725 3.862439 5.240274 4.521450 1.517651 19 H 4.640447 4.016883 5.637634 4.609085 2.152014 20 H 5.281583 4.765140 6.177649 5.294845 2.105787 21 C 3.863301 4.299766 4.523689 5.237010 2.558789 22 H 4.015736 4.631999 4.611271 5.628128 3.314099 23 H 4.766049 5.281043 5.296432 6.177605 3.254008 11 12 13 14 15 11 C 0.000000 12 C 1.396006 0.000000 13 C 2.382685 1.370952 0.000000 14 H 2.113886 3.349997 3.783394 0.000000 15 H 1.072195 2.138428 3.342201 2.431753 0.000000 16 H 2.138376 1.072177 2.121231 4.216286 2.452124 17 H 3.350057 2.113770 1.074028 4.838383 4.216205 18 C 2.504167 2.906493 2.558854 2.217605 3.463977 19 H 3.367536 3.822068 3.316741 2.499995 4.259800 20 H 2.948491 3.440837 3.251077 2.584876 3.795222 21 C 2.907415 2.504735 1.517721 3.530620 3.978769 22 H 3.820773 3.367120 2.152018 4.189467 4.885807 23 H 3.445639 2.951527 2.105877 4.197407 4.469641 16 17 18 19 20 16 H 0.000000 17 H 2.431339 0.000000 18 C 3.977781 3.530847 0.000000 19 H 4.887357 4.193022 1.081668 0.000000 20 H 4.464166 4.194037 1.085008 1.738979 0.000000 21 C 3.464447 2.217272 1.560246 2.195010 2.168343 22 H 4.259532 2.501074 2.195198 2.338372 2.883368 23 H 3.798012 2.582328 2.168264 2.880621 2.258845 21 22 23 21 C 0.000000 22 H 1.081712 0.000000 23 H 1.084962 1.738893 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002583 0.001430 0.351943 2 6 0 0.344506 0.684937 -1.085433 3 1 0 -0.060950 1.324429 -1.834470 4 6 0 0.345579 -0.685351 -1.085138 5 1 0 -0.057765 -1.325679 -1.834629 6 6 0 1.456723 -1.146011 -0.221316 7 6 0 1.454861 1.147846 -0.222213 8 8 0 1.870572 -2.238721 0.013252 9 8 0 1.867544 2.241204 0.011397 10 6 0 -1.253597 1.359287 0.318553 11 6 0 -0.816923 0.694801 1.435390 12 6 0 -0.817822 -0.701202 1.432657 13 6 0 -1.254072 -1.360921 0.312850 14 1 0 -1.091865 2.418345 0.242780 15 1 0 -0.271920 1.221058 2.194092 16 1 0 -0.273675 -1.231061 2.189437 17 1 0 -1.094153 -2.420029 0.233784 18 6 0 -2.378576 0.781305 -0.520270 19 1 0 -2.343930 1.174032 -1.527529 20 1 0 -3.308147 1.128075 -0.081077 21 6 0 -2.377005 -0.778929 -0.526069 22 1 0 -2.337657 -1.164316 -1.536034 23 1 0 -3.307578 -1.130737 -0.093163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366520 0.8949626 0.6725025 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 824.6838351207 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000637 -0.000034 -0.000044 Ang= -0.07 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) = -605.610367794 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 8 -0.000006300 0.000026456 0.000010587 2 6 0.000090168 0.000058079 -0.000089629 3 1 -0.000041577 0.000007340 0.000003236 4 6 0.000088518 -0.000028049 -0.000024658 5 1 -0.000059181 -0.000006526 0.000008314 6 6 0.000025373 -0.000071371 0.000020585 7 6 -0.000054821 0.000048739 0.000013003 8 8 0.000017774 0.000061711 0.000008048 9 8 0.000033655 -0.000048849 -0.000009351 10 6 -0.000130374 -0.000110468 -0.000052559 11 6 0.000008082 0.000106287 0.000132121 12 6 -0.000007725 -0.000033956 0.000045781 13 6 -0.000089748 0.000006531 0.000024068 14 1 0.000019866 0.000004882 -0.000001564 15 1 0.000015507 -0.000004604 -0.000002929 16 1 0.000038006 -0.000009468 -0.000034187 17 1 -0.000003606 -0.000005961 -0.000006979 18 6 0.000000229 -0.000024140 0.000009360 19 1 -0.000000295 -0.000007091 0.000003192 20 1 -0.000009824 -0.000018166 0.000006206 21 6 0.000037637 0.000006486 -0.000045845 22 1 0.000006866 0.000021250 -0.000018528 23 1 0.000021770 0.000020886 0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132121 RMS 0.000044608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133580 RMS 0.000018995 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 21 22 26 27 28 30 31 32 34 35 37 38 39 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 --- -0.06875 0.00105 0.00448 0.01031 0.01511 Eigenvalues --- 0.01642 0.01866 0.01999 0.02074 0.02454 Eigenvalues --- 0.02827 0.03211 0.03598 0.03697 0.04350 Eigenvalues --- 0.04815 0.05029 0.05059 0.05709 0.06394 Eigenvalues --- 0.07009 0.07157 0.07411 0.07869 0.08263 Eigenvalues --- 0.08996 0.09316 0.09492 0.10845 0.10938 Eigenvalues --- 0.11352 0.12606 0.12916 0.14546 0.15460 Eigenvalues --- 0.15695 0.20672 0.21682 0.23869 0.24973 Eigenvalues --- 0.25877 0.29064 0.29427 0.30316 0.34492 Eigenvalues --- 0.35530 0.35556 0.35783 0.35800 0.35817 Eigenvalues --- 0.35841 0.36004 0.36039 0.37050 0.37104 Eigenvalues --- 0.37190 0.42482 0.44189 0.46003 0.58043 Eigenvalues --- 0.66073 1.10362 1.150121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 D8 1 0.61644 0.56839 -0.18075 -0.13783 -0.12765 R15 R17 D68 R12 D6 1 0.12401 -0.12085 0.11554 -0.10589 0.10206 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07678 0.02879 -0.00008 -0.06875 2 R2 0.07675 0.02866 -0.00002 0.00105 3 R3 0.00126 -0.00439 -0.00002 0.00448 4 R4 -0.00145 -0.18075 0.00002 0.01031 5 R5 -0.00040 -0.00325 0.00003 0.01511 6 R6 -0.49519 0.61644 0.00000 0.01642 7 R7 0.00125 -0.00332 0.00002 0.01866 8 R8 -0.00115 -0.00283 0.00002 0.01999 9 R9 -0.43162 0.56839 0.00002 0.02074 10 R10 -0.00018 0.00489 0.00001 0.02454 11 R11 -0.00018 0.00573 0.00001 0.02827 12 R12 0.00680 -0.10589 0.00001 0.03211 13 R13 0.00043 -0.00198 0.00000 0.03598 14 R14 0.00297 -0.00669 0.00004 0.03697 15 R15 -0.10452 0.12401 0.00002 0.04350 16 R16 -0.00009 0.00326 0.00000 0.04815 17 R17 0.01027 -0.12085 0.00002 0.05029 18 R18 -0.00009 0.00131 -0.00001 0.05059 19 R19 0.00043 -0.00345 0.00000 0.05709 20 R20 0.00767 -0.00248 0.00000 0.06394 21 R21 0.00018 -0.00005 -0.00001 0.07009 22 R22 -0.00026 0.00064 0.00001 0.07157 23 R23 -0.10059 0.02036 -0.00001 0.07411 24 R24 0.00018 -0.00046 0.00002 0.07869 25 R25 -0.00025 0.00084 0.00000 0.08263 26 A1 0.04813 -0.03635 -0.00001 0.08996 27 A2 0.06838 0.00107 -0.00005 0.09316 28 A3 -0.14895 0.00911 0.00000 0.09492 29 A4 0.02590 -0.03829 0.00002 0.10845 30 A5 0.03632 0.03208 -0.00002 0.10938 31 A6 0.00962 -0.00821 0.00002 0.11352 32 A7 0.05105 -0.05656 -0.00001 0.12606 33 A8 0.07373 0.00000 0.00001 0.12916 34 A9 0.03903 0.03392 0.00000 0.14546 35 A10 0.06668 -0.01746 0.00000 0.15460 36 A11 -0.15821 0.01039 0.00002 0.15695 37 A12 -0.00896 -0.05107 -0.00001 0.20672 38 A13 0.03126 -0.03591 -0.00001 0.21682 39 A14 -0.08254 -0.01183 0.00003 0.23869 40 A15 0.07043 0.01741 0.00000 0.24973 41 A16 0.01093 -0.00546 0.00001 0.25877 42 A17 -0.08120 -0.01001 0.00005 0.29064 43 A18 0.06976 0.01494 -0.00003 0.29427 44 A19 0.01032 -0.00493 -0.00001 0.30316 45 A20 0.01161 -0.03174 -0.00003 0.34492 46 A21 0.01921 -0.01443 -0.00001 0.35530 47 A22 0.00813 -0.05217 -0.00001 0.35556 48 A23 0.02115 0.01632 -0.00002 0.35783 49 A24 -0.06795 0.02461 0.00000 0.35800 50 A25 0.03079 -0.00174 0.00001 0.35817 51 A26 0.02487 0.01374 -0.00002 0.35841 52 A27 -0.00454 0.00082 0.00000 0.36004 53 A28 -0.02024 -0.02419 0.00001 0.36039 54 A29 0.02834 0.01286 0.00000 0.37050 55 A30 -0.02113 -0.01987 0.00002 0.37104 56 A31 -0.00722 0.00182 0.00002 0.37190 57 A32 -0.01788 -0.02117 0.00007 0.42482 58 A33 0.07388 -0.04375 -0.00006 0.44189 59 A34 -0.01448 -0.03577 -0.00013 0.46003 60 A35 0.02413 0.01561 -0.00003 0.58043 61 A36 -0.07543 0.02206 0.00003 0.66073 62 A37 0.03463 0.00234 -0.00001 1.10362 63 A38 -0.00034 0.00660 -0.00008 1.15012 64 A39 -0.00015 -0.01297 0.000001000.00000 65 A40 0.02025 0.00752 0.000001000.00000 66 A41 0.00068 -0.00606 0.000001000.00000 67 A42 -0.01754 0.01175 0.000001000.00000 68 A43 -0.00325 -0.00899 0.000001000.00000 69 A44 0.02540 0.01437 0.000001000.00000 70 A45 -0.00390 -0.00018 0.000001000.00000 71 A46 0.00029 -0.00543 0.000001000.00000 72 A47 -0.01800 0.00597 0.000001000.00000 73 A48 -0.00578 -0.00761 0.000001000.00000 74 A49 0.00145 -0.00907 0.000001000.00000 75 D1 -0.23893 0.04629 0.000001000.00000 76 D2 -0.12671 0.03598 0.000001000.00000 77 D3 0.23829 -0.05215 0.000001000.00000 78 D4 0.12785 -0.05190 0.000001000.00000 79 D5 0.00396 -0.01544 0.000001000.00000 80 D6 -0.15337 0.10206 0.000001000.00000 81 D7 -0.07681 0.06802 0.000001000.00000 82 D8 0.15606 -0.12765 0.000001000.00000 83 D9 -0.00127 -0.01015 0.000001000.00000 84 D10 0.07529 -0.04420 0.000001000.00000 85 D11 0.08100 -0.07339 0.000001000.00000 86 D12 -0.07633 0.04411 0.000001000.00000 87 D13 0.00023 0.01007 0.000001000.00000 88 D14 -0.05554 -0.06662 0.000001000.00000 89 D15 0.06816 -0.06705 0.000001000.00000 90 D16 -0.13875 0.03429 0.000001000.00000 91 D17 -0.01505 0.03385 0.000001000.00000 92 D18 -0.10185 0.01060 0.000001000.00000 93 D19 0.02185 0.01016 0.000001000.00000 94 D20 0.04821 -0.02685 0.000001000.00000 95 D21 0.07806 -0.02163 0.000001000.00000 96 D22 0.11415 -0.03618 0.000001000.00000 97 D23 -0.03803 -0.01078 0.000001000.00000 98 D24 -0.00817 -0.00557 0.000001000.00000 99 D25 0.02792 -0.02011 0.000001000.00000 100 D26 -0.09753 -0.02260 0.000001000.00000 101 D27 -0.06768 -0.01738 0.000001000.00000 102 D28 -0.03159 -0.03192 0.000001000.00000 103 D29 0.14085 -0.01767 0.000001000.00000 104 D30 0.01522 -0.00592 0.000001000.00000 105 D31 0.05687 0.08743 0.000001000.00000 106 D32 -0.06876 0.09917 0.000001000.00000 107 D33 0.04956 0.00770 0.000001000.00000 108 D34 -0.07608 0.01945 0.000001000.00000 109 D35 0.04732 -0.01599 0.000001000.00000 110 D36 0.00814 -0.01578 0.000001000.00000 111 D37 -0.03573 -0.00421 0.000001000.00000 112 D38 -0.04439 0.00847 0.000001000.00000 113 D39 -0.08357 0.00868 0.000001000.00000 114 D40 -0.12744 0.02025 0.000001000.00000 115 D41 0.11415 0.00346 0.000001000.00000 116 D42 0.07497 0.00367 0.000001000.00000 117 D43 0.03110 0.01524 0.000001000.00000 118 D44 0.03170 -0.01623 0.000001000.00000 119 D45 0.02922 -0.06269 0.000001000.00000 120 D46 -0.00412 0.01555 0.000001000.00000 121 D47 -0.00660 -0.03091 0.000001000.00000 122 D48 0.03239 -0.09136 0.000001000.00000 123 D49 0.02991 -0.13783 0.000001000.00000 124 D50 -0.01249 0.00335 0.000001000.00000 125 D51 -0.01304 0.01446 0.000001000.00000 126 D52 -0.02068 0.02948 0.000001000.00000 127 D53 -0.01826 0.06752 0.000001000.00000 128 D54 -0.01882 0.07863 0.000001000.00000 129 D55 -0.02645 0.09365 0.000001000.00000 130 D56 0.01878 -0.04067 0.000001000.00000 131 D57 0.01822 -0.02956 0.000001000.00000 132 D58 0.01058 -0.01454 0.000001000.00000 133 D59 0.00218 -0.00089 0.000001000.00000 134 D60 0.00115 -0.02354 0.000001000.00000 135 D61 0.00239 0.04169 0.000001000.00000 136 D62 0.00136 0.01904 0.000001000.00000 137 D63 -0.07875 0.03962 0.000001000.00000 138 D64 0.00442 -0.02050 0.000001000.00000 139 D65 -0.03294 0.08958 0.000001000.00000 140 D66 -0.07570 0.06557 0.000001000.00000 141 D67 0.00747 0.00545 0.000001000.00000 142 D68 -0.02989 0.11554 0.000001000.00000 143 D69 0.07128 -0.03505 0.000001000.00000 144 D70 0.06361 -0.01660 0.000001000.00000 145 D71 0.06348 -0.03054 0.000001000.00000 146 D72 0.02736 -0.07742 0.000001000.00000 147 D73 0.01969 -0.05896 0.000001000.00000 148 D74 0.01956 -0.07290 0.000001000.00000 149 D75 -0.01060 0.03280 0.000001000.00000 150 D76 -0.01827 0.05126 0.000001000.00000 151 D77 -0.01840 0.03732 0.000001000.00000 152 D78 -0.00199 -0.00920 0.000001000.00000 153 D79 -0.00217 -0.02439 0.000001000.00000 154 D80 0.01003 -0.01217 0.000001000.00000 155 D81 -0.00065 0.01420 0.000001000.00000 156 D82 -0.00083 -0.00099 0.000001000.00000 157 D83 0.01137 0.01123 0.000001000.00000 158 D84 -0.01198 0.00818 0.000001000.00000 159 D85 -0.01216 -0.00702 0.000001000.00000 160 D86 0.00004 0.00521 0.000001000.00000 RFO step: Lambda0=1.048526350D-07 Lambda=-8.42851082D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207794 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63426 0.00002 0.00000 0.00012 0.00012 2.63438 R2 2.63474 -0.00001 0.00000 -0.00010 -0.00010 2.63464 R3 2.01272 -0.00001 0.00000 -0.00002 -0.00002 2.01270 R4 2.58947 0.00003 0.00000 -0.00016 -0.00016 2.58931 R5 2.79802 0.00000 0.00000 0.00011 0.00011 2.79813 R6 4.21704 -0.00009 0.00000 0.00010 0.00010 4.21713 R7 2.01275 -0.00001 0.00000 -0.00003 -0.00003 2.01272 R8 2.79848 -0.00004 0.00000 -0.00014 -0.00014 2.79834 R9 4.21271 -0.00003 0.00000 0.00188 0.00188 4.21460 R10 2.25211 -0.00006 0.00000 -0.00005 -0.00005 2.25206 R11 2.25212 -0.00006 0.00000 -0.00007 -0.00007 2.25205 R12 2.59075 -0.00013 0.00000 -0.00044 -0.00044 2.59031 R13 2.02959 0.00000 0.00000 0.00002 0.00002 2.02961 R14 2.86795 0.00001 0.00000 0.00005 0.00005 2.86800 R15 2.63807 0.00003 0.00000 0.00030 0.00031 2.63837 R16 2.02615 -0.00001 0.00000 -0.00001 -0.00001 2.02614 R17 2.59072 -0.00004 0.00000 -0.00030 -0.00030 2.59043 R18 2.02612 0.00001 0.00000 0.00002 0.00002 2.02614 R19 2.02962 0.00001 0.00000 0.00000 0.00000 2.02962 R20 2.86808 0.00001 0.00000 -0.00002 -0.00002 2.86806 R21 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R22 2.05037 -0.00002 0.00000 -0.00004 -0.00004 2.05033 R23 2.94844 -0.00004 0.00000 -0.00014 -0.00014 2.94830 R24 2.04414 -0.00003 0.00000 -0.00007 -0.00007 2.04407 R25 2.05028 0.00001 0.00000 0.00003 0.00003 2.05031 A1 1.93226 0.00001 0.00000 -0.00002 -0.00002 1.93224 A2 2.21538 0.00000 0.00000 0.00025 0.00025 2.21563 A3 2.10339 -0.00001 0.00000 -0.00029 -0.00029 2.10310 A4 1.55920 0.00001 0.00000 -0.00052 -0.00052 1.55868 A5 1.88802 0.00001 0.00000 0.00001 0.00001 1.88802 A6 1.87823 0.00000 0.00000 -0.00025 -0.00025 1.87798 A7 1.64664 0.00000 0.00000 0.00093 0.00093 1.64757 A8 2.21522 0.00001 0.00000 0.00020 0.00020 2.21542 A9 1.88786 -0.00001 0.00000 0.00005 0.00005 1.88791 A10 1.87824 -0.00001 0.00000 0.00023 0.00023 1.87846 A11 2.10318 -0.00001 0.00000 -0.00014 -0.00014 2.10305 A12 1.55815 0.00002 0.00000 0.00072 0.00072 1.55887 A13 1.64922 0.00000 0.00000 -0.00145 -0.00144 1.64777 A14 1.85213 0.00000 0.00000 -0.00001 -0.00001 1.85213 A15 2.13862 -0.00001 0.00000 -0.00005 -0.00005 2.13857 A16 2.29238 0.00001 0.00000 0.00005 0.00005 2.29244 A17 1.85211 -0.00001 0.00000 -0.00001 -0.00001 1.85210 A18 2.13838 0.00000 0.00000 0.00005 0.00005 2.13843 A19 2.29265 0.00001 0.00000 -0.00004 -0.00004 2.29262 A20 1.70920 0.00001 0.00000 -0.00036 -0.00036 1.70884 A21 1.71707 -0.00001 0.00000 0.00019 0.00019 1.71726 A22 1.63887 0.00001 0.00000 -0.00028 -0.00028 1.63859 A23 2.07996 0.00000 0.00000 0.00005 0.00005 2.08000 A24 2.09645 -0.00001 0.00000 0.00042 0.00042 2.09686 A25 2.03551 0.00000 0.00000 -0.00028 -0.00028 2.03523 A26 2.07474 0.00002 0.00000 0.00018 0.00018 2.07492 A27 2.09492 0.00000 0.00000 -0.00004 -0.00003 2.09489 A28 2.08579 -0.00001 0.00000 -0.00009 -0.00009 2.08571 A29 2.07489 -0.00001 0.00000 -0.00001 -0.00001 2.07488 A30 2.08573 0.00000 0.00000 -0.00002 -0.00002 2.08571 A31 2.09465 0.00001 0.00000 0.00023 0.00023 2.09488 A32 1.70930 -0.00001 0.00000 0.00001 0.00001 1.70930 A33 1.71715 0.00001 0.00000 -0.00008 -0.00007 1.71707 A34 1.63892 0.00001 0.00000 0.00002 0.00002 1.63894 A35 2.07977 0.00001 0.00000 0.00013 0.00013 2.07990 A36 2.09717 -0.00002 0.00000 -0.00040 -0.00040 2.09677 A37 2.03489 0.00001 0.00000 0.00029 0.00029 2.03518 A38 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A39 1.86463 0.00000 0.00000 0.00006 0.00006 1.86470 A40 1.96291 0.00001 0.00000 0.00012 0.00011 1.96303 A41 1.86329 0.00000 0.00000 -0.00007 -0.00007 1.86322 A42 1.93861 0.00000 0.00000 0.00002 0.00002 1.93863 A43 1.89860 -0.00002 0.00000 -0.00012 -0.00012 1.89848 A44 1.96292 0.00000 0.00000 0.00007 0.00007 1.96299 A45 1.93110 0.00001 0.00000 0.00009 0.00009 1.93119 A46 1.86471 0.00002 0.00000 0.00003 0.00003 1.86474 A47 1.93883 -0.00001 0.00000 -0.00022 -0.00022 1.93860 A48 1.89854 -0.00001 0.00000 -0.00004 -0.00004 1.89850 A49 1.86316 0.00000 0.00000 0.00009 0.00009 1.86324 D1 -0.14689 0.00000 0.00000 -0.00002 -0.00002 -0.14690 D2 3.00441 0.00000 0.00000 -0.00014 -0.00014 3.00427 D3 0.14701 0.00000 0.00000 -0.00029 -0.00029 0.14672 D4 -3.00392 -0.00001 0.00000 -0.00038 -0.00038 -3.00431 D5 0.00156 0.00001 0.00000 -0.00092 -0.00092 0.00063 D6 2.72742 -0.00001 0.00000 -0.00067 -0.00067 2.72675 D7 -1.79311 -0.00002 0.00000 -0.00218 -0.00218 -1.79528 D8 -2.72566 0.00002 0.00000 -0.00076 -0.00076 -2.72642 D9 0.00020 0.00000 0.00000 -0.00051 -0.00051 -0.00031 D10 1.76286 -0.00001 0.00000 -0.00202 -0.00202 1.76084 D11 1.79769 0.00002 0.00000 -0.00171 -0.00171 1.79599 D12 -1.75963 0.00000 0.00000 -0.00145 -0.00145 -1.76108 D13 0.00303 0.00000 0.00000 -0.00296 -0.00296 0.00007 D14 -2.84661 0.00001 0.00000 0.00049 0.00049 -2.84611 D15 0.30548 0.00002 0.00000 0.00060 0.00060 0.30608 D16 -0.08787 0.00000 0.00000 0.00049 0.00049 -0.08738 D17 3.06421 0.00001 0.00000 0.00060 0.00060 3.06481 D18 1.83449 0.00000 0.00000 0.00058 0.00058 1.83507 D19 -1.29661 0.00001 0.00000 0.00069 0.00069 -1.29593 D20 -3.05628 0.00001 0.00000 0.00265 0.00265 -3.05363 D21 -0.94099 0.00001 0.00000 0.00266 0.00266 -0.93834 D22 1.11242 0.00002 0.00000 0.00234 0.00234 1.11477 D23 0.97869 0.00001 0.00000 0.00265 0.00265 0.98134 D24 3.09398 0.00001 0.00000 0.00265 0.00265 3.09663 D25 -1.13579 0.00001 0.00000 0.00234 0.00234 -1.13345 D26 -0.95218 0.00000 0.00000 0.00235 0.00235 -0.94983 D27 1.16311 0.00000 0.00000 0.00235 0.00236 1.16546 D28 -3.06666 0.00001 0.00000 0.00204 0.00204 -3.06462 D29 0.08757 0.00000 0.00000 0.00034 0.00034 0.08790 D30 -3.06493 0.00000 0.00000 0.00047 0.00047 -3.06446 D31 2.84506 -0.00001 0.00000 0.00066 0.00066 2.84572 D32 -0.30744 -0.00001 0.00000 0.00080 0.00079 -0.30664 D33 -1.83575 0.00000 0.00000 0.00063 0.00063 -1.83512 D34 1.29494 0.00001 0.00000 0.00076 0.00076 1.29570 D35 -0.98414 0.00002 0.00000 0.00267 0.00267 -0.98147 D36 -3.09928 0.00001 0.00000 0.00255 0.00255 -3.09673 D37 1.13110 0.00000 0.00000 0.00226 0.00226 1.13336 D38 3.05141 0.00000 0.00000 0.00212 0.00212 3.05352 D39 0.93627 -0.00001 0.00000 0.00200 0.00200 0.93827 D40 -1.11653 -0.00002 0.00000 0.00171 0.00171 -1.11482 D41 0.94751 0.00001 0.00000 0.00224 0.00224 0.94975 D42 -1.16762 0.00000 0.00000 0.00212 0.00212 -1.16550 D43 3.06276 -0.00001 0.00000 0.00183 0.00183 3.06459 D44 -1.13060 -0.00001 0.00000 -0.00034 -0.00034 -1.13094 D45 1.75903 0.00000 0.00000 -0.00009 -0.00008 1.75895 D46 -2.95026 -0.00001 0.00000 -0.00036 -0.00036 -2.95062 D47 -0.06062 0.00000 0.00000 -0.00011 -0.00011 -0.06073 D48 0.60109 0.00001 0.00000 -0.00079 -0.00079 0.60030 D49 -2.79246 0.00002 0.00000 -0.00054 -0.00054 -2.79300 D50 -0.97605 0.00001 0.00000 0.00272 0.00272 -0.97333 D51 -2.99798 0.00000 0.00000 0.00278 0.00278 -2.99520 D52 1.20330 0.00001 0.00000 0.00281 0.00281 1.20612 D53 -2.74761 -0.00001 0.00000 0.00323 0.00323 -2.74438 D54 1.51365 -0.00001 0.00000 0.00329 0.00329 1.51694 D55 -0.56825 0.00000 0.00000 0.00333 0.00333 -0.56493 D56 0.79366 0.00001 0.00000 0.00274 0.00274 0.79640 D57 -1.22827 0.00000 0.00000 0.00280 0.00280 -1.22547 D58 2.97301 0.00002 0.00000 0.00284 0.00284 2.97585 D59 0.00111 0.00000 0.00000 -0.00083 -0.00083 0.00028 D60 2.89122 0.00002 0.00000 0.00013 0.00013 2.89134 D61 -2.88987 -0.00001 0.00000 -0.00109 -0.00109 -2.89096 D62 0.00024 0.00000 0.00000 -0.00013 -0.00013 0.00011 D63 1.13133 -0.00001 0.00000 -0.00015 -0.00015 1.13119 D64 2.95109 0.00000 0.00000 -0.00019 -0.00019 2.95089 D65 -0.60065 -0.00001 0.00000 -0.00007 -0.00007 -0.60072 D66 -1.75746 -0.00002 0.00000 -0.00107 -0.00107 -1.75853 D67 0.06229 -0.00001 0.00000 -0.00112 -0.00112 0.06117 D68 2.79374 -0.00003 0.00000 -0.00100 -0.00100 2.79274 D69 -1.20938 0.00002 0.00000 0.00270 0.00270 -1.20668 D70 0.97017 0.00001 0.00000 0.00253 0.00253 0.97270 D71 2.99192 0.00002 0.00000 0.00269 0.00269 2.99461 D72 0.56246 0.00001 0.00000 0.00264 0.00264 0.56511 D73 2.74201 0.00000 0.00000 0.00247 0.00247 2.74448 D74 -1.51943 0.00001 0.00000 0.00264 0.00264 -1.51679 D75 -2.97909 0.00000 0.00000 0.00273 0.00273 -2.97636 D76 -0.79955 -0.00001 0.00000 0.00255 0.00255 -0.79699 D77 1.22220 0.00000 0.00000 0.00272 0.00272 1.22493 D78 0.00389 -0.00001 0.00000 -0.00394 -0.00394 -0.00005 D79 -2.17141 -0.00001 0.00000 -0.00393 -0.00393 -2.17534 D80 2.06594 0.00000 0.00000 -0.00389 -0.00389 2.06205 D81 2.17919 -0.00001 0.00000 -0.00385 -0.00385 2.17533 D82 0.00389 0.00000 0.00000 -0.00385 -0.00385 0.00003 D83 -2.04195 0.00001 0.00000 -0.00380 -0.00380 -2.04575 D84 -2.05809 -0.00001 0.00000 -0.00401 -0.00401 -2.06210 D85 2.04979 -0.00001 0.00000 -0.00400 -0.00400 2.04579 D86 0.00396 0.00001 0.00000 -0.00396 -0.00396 0.00000 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007954 0.001800 NO RMS Displacement 0.002078 0.001200 NO Predicted change in Energy=-3.690333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896527 -0.043382 -0.525808 2 6 0 -0.300011 0.663036 0.969034 3 1 0 0.064959 1.301214 1.739687 4 6 0 -0.260697 -0.706413 0.946235 5 1 0 0.140585 -1.347738 1.695958 6 6 0 -1.333388 -1.184205 0.044092 7 6 0 -1.398808 1.108397 0.082019 8 8 0 -1.708479 -2.284210 -0.219606 9 8 0 -1.836387 2.193242 -0.145722 10 6 0 1.317907 1.407034 -0.375917 11 6 0 0.931213 0.752163 -1.516322 12 6 0 0.970832 -0.643257 -1.539066 13 6 0 1.394819 -1.311919 -0.420047 14 1 0 1.125019 2.459734 -0.285703 15 1 0 0.393294 1.277636 -2.280592 16 1 0 0.462967 -1.173234 -2.320592 17 1 0 1.262213 -2.376284 -0.364556 18 6 0 2.434035 0.844221 0.484811 19 1 0 2.358109 1.214787 1.498187 20 1 0 3.365656 1.226552 0.080954 21 6 0 2.478191 -0.715123 0.459492 22 1 0 2.424248 -1.122046 1.460256 23 1 0 3.429566 -1.030851 0.044308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298356 0.000000 3 H 3.284484 1.065073 0.000000 4 C 2.298360 1.370202 2.183159 0.000000 5 H 3.284419 2.183061 2.650392 1.065087 0.000000 6 C 1.394054 2.309910 3.317789 1.480815 2.219910 7 C 1.394193 1.480708 2.219832 2.309913 3.317699 8 O 2.269456 3.476047 4.454119 2.438176 2.822304 9 O 2.269487 2.438168 2.822339 3.476085 4.454070 10 C 3.529697 2.231610 2.461069 2.950718 3.642461 11 C 3.100020 2.775040 3.413715 3.100368 3.918343 12 C 3.099724 3.100324 3.918137 2.774414 3.413353 13 C 3.528927 2.949989 3.641626 2.230268 2.460053 14 H 3.931027 2.614038 2.562830 3.669109 4.403740 15 H 3.172954 3.379123 4.033733 3.844030 4.771729 16 H 3.172543 3.843912 4.771496 3.378427 4.033243 17 H 3.930149 3.668306 4.402869 2.612642 2.561576 18 C 4.534639 2.782500 2.719574 3.143081 3.395802 19 H 4.876625 2.765869 2.307451 3.294512 3.394563 20 H 5.447151 3.813574 3.694803 4.199464 4.431284 21 C 4.534337 3.142827 3.395321 2.781816 2.719090 22 H 4.876172 3.293843 3.393600 2.765122 2.306861 23 H 5.446778 4.199299 4.430961 3.812712 3.694016 6 7 8 9 10 6 C 0.000000 7 C 2.293849 0.000000 8 O 1.191738 3.420038 0.000000 9 O 3.419968 1.191734 4.479888 0.000000 10 C 3.730991 2.771179 4.775848 3.258940 0.000000 11 C 3.363455 2.847910 4.227175 3.408058 1.370734 12 C 2.847533 3.363242 3.407698 4.227010 2.382660 13 C 2.770352 3.730194 3.258218 4.775154 2.720398 14 H 4.408040 2.886352 5.526127 2.976665 1.074021 15 H 3.800822 2.970219 4.620808 3.219858 2.121188 16 H 2.969637 3.800603 3.219253 4.620633 3.342224 17 H 2.885341 4.407206 2.975651 5.525376 3.783745 18 C 4.301421 3.862993 5.238674 4.522603 1.517680 19 H 4.636454 4.016376 5.633022 4.610164 2.152033 20 H 5.281488 4.765928 6.177590 5.295953 2.105844 21 C 3.862736 4.301027 4.522324 5.238364 2.558851 22 H 4.016119 4.635749 4.609988 5.632345 3.315383 23 H 4.765422 5.281193 5.295287 6.177471 3.252533 11 12 13 14 15 11 C 0.000000 12 C 1.396167 0.000000 13 C 2.382684 1.370794 0.000000 14 H 2.113713 3.350111 3.783676 0.000000 15 H 1.072188 2.138514 3.342226 2.431534 0.000000 16 H 2.138518 1.072187 2.121238 4.216342 2.452187 17 H 3.350121 2.113708 1.074029 4.838606 4.216319 18 C 2.504293 2.906825 2.558842 2.217453 3.464091 19 H 3.367094 3.821227 3.315387 2.500534 4.259533 20 H 2.950059 3.443229 3.252542 2.583724 3.796635 21 C 2.906873 2.504303 1.517712 3.530737 3.978184 22 H 3.821234 3.367133 2.152048 4.191123 4.886429 23 H 3.443323 2.950030 2.105901 4.195715 4.466902 16 17 18 19 20 16 H 0.000000 17 H 2.431501 0.000000 18 C 3.978130 3.530756 0.000000 19 H 4.886439 4.191252 1.081673 0.000000 20 H 4.466765 4.195638 1.084986 1.738919 0.000000 21 C 3.464081 2.217457 1.560174 2.194962 2.168176 22 H 4.259583 2.500675 2.194947 2.338077 2.881777 23 H 3.796542 2.583559 2.168183 2.881783 2.258604 21 22 23 21 C 0.000000 22 H 1.081676 0.000000 23 H 1.084977 1.738933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002526 0.000349 0.352057 2 6 0 0.345270 0.685021 -1.085708 3 1 0 -0.059118 1.324995 -1.834898 4 6 0 0.345316 -0.685181 -1.085358 5 1 0 -0.058620 -1.325397 -1.834603 6 6 0 1.456031 -1.146686 -0.221564 7 6 0 1.455565 1.147163 -0.221898 8 8 0 1.869317 -2.239638 0.012725 9 8 0 1.868556 2.240250 0.012257 10 6 0 -1.254544 1.360114 0.316052 11 6 0 -0.817575 0.698023 1.433909 12 6 0 -0.817102 -0.698144 1.433766 13 6 0 -1.253342 -1.360284 0.315579 14 1 0 -1.094086 2.419256 0.238634 15 1 0 -0.273429 1.226136 2.191925 16 1 0 -0.272684 -1.226051 2.191730 17 1 0 -1.092334 -2.419350 0.238167 18 6 0 -2.378098 0.779656 -0.523024 19 1 0 -2.341210 1.168802 -1.531597 20 1 0 -3.308418 1.128407 -0.087050 21 6 0 -2.377455 -0.780518 -0.523284 22 1 0 -2.340212 -1.169274 -1.531998 23 1 0 -3.307474 -1.130197 -0.087434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366272 0.8949698 0.6725069 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 824.6819471902 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000443 0.000021 0.000088 Ang= 0.05 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) = -605.610368177 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 8 -0.000009181 0.000020582 0.000008411 2 6 0.000034545 0.000001285 -0.000016432 3 1 -0.000001266 -0.000003124 0.000005351 4 6 -0.000024343 0.000025249 0.000018396 5 1 -0.000007314 -0.000002598 0.000000374 6 6 0.000012746 -0.000011996 0.000005159 7 6 -0.000015412 -0.000012970 -0.000013838 8 8 0.000002343 0.000005518 -0.000003713 9 8 0.000007036 -0.000001198 -0.000000973 10 6 -0.000038537 -0.000021915 0.000022381 11 6 0.000007008 0.000015383 -0.000003905 12 6 0.000012066 -0.000019001 0.000006720 13 6 0.000003540 0.000001311 -0.000019611 14 1 0.000001827 0.000000340 -0.000002265 15 1 0.000000177 -0.000001194 -0.000000807 16 1 -0.000001467 0.000000700 -0.000000059 17 1 0.000006211 0.000000520 -0.000001785 18 6 0.000006852 0.000003271 0.000001042 19 1 0.000000566 0.000001607 -0.000000352 20 1 -0.000001156 -0.000001924 -0.000000609 21 6 0.000000162 -0.000000531 -0.000000382 22 1 0.000004943 -0.000001331 -0.000000617 23 1 -0.000001346 0.000002016 -0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038537 RMS 0.000011180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024850 RMS 0.000004248 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 21 22 26 27 28 30 31 32 34 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06795 0.00114 0.00476 0.01036 0.01521 Eigenvalues --- 0.01639 0.01888 0.02000 0.02064 0.02446 Eigenvalues --- 0.02823 0.03214 0.03589 0.03700 0.04309 Eigenvalues --- 0.04804 0.05011 0.05060 0.05703 0.06390 Eigenvalues --- 0.06979 0.07154 0.07383 0.07819 0.08251 Eigenvalues --- 0.08983 0.09247 0.09455 0.10808 0.10946 Eigenvalues --- 0.11341 0.12598 0.12878 0.14548 0.15462 Eigenvalues --- 0.15698 0.20673 0.21687 0.23878 0.24969 Eigenvalues --- 0.25878 0.29095 0.29423 0.30313 0.34477 Eigenvalues --- 0.35530 0.35557 0.35784 0.35800 0.35818 Eigenvalues --- 0.35842 0.36004 0.36039 0.37047 0.37103 Eigenvalues --- 0.37170 0.42502 0.44202 0.46065 0.58023 Eigenvalues --- 0.66076 1.10362 1.150061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R4 D49 D8 1 0.61513 0.56943 -0.18024 -0.13824 -0.12752 R15 R17 D68 R12 D6 1 0.12438 -0.12076 0.11397 -0.10642 0.10327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07676 0.02857 0.00000 -0.06795 2 R2 0.07679 0.02795 0.00000 0.00114 3 R3 0.00126 -0.00439 0.00000 0.00476 4 R4 -0.00149 -0.18024 0.00000 0.01036 5 R5 -0.00037 -0.00292 0.00000 0.01521 6 R6 -0.49513 0.61513 0.00000 0.01639 7 R7 0.00125 -0.00335 -0.00001 0.01888 8 R8 -0.00119 -0.00273 0.00000 0.02000 9 R9 -0.43169 0.56943 0.00000 0.02064 10 R10 -0.00018 0.00462 0.00001 0.02446 11 R11 -0.00018 0.00547 0.00000 0.02823 12 R12 0.00677 -0.10642 0.00000 0.03214 13 R13 0.00043 -0.00195 0.00000 0.03589 14 R14 0.00305 -0.00650 0.00000 0.03700 15 R15 -0.10452 0.12438 0.00001 0.04309 16 R16 -0.00009 0.00326 -0.00001 0.04804 17 R17 0.01030 -0.12076 0.00001 0.05011 18 R18 -0.00009 0.00130 0.00000 0.05060 19 R19 0.00043 -0.00341 0.00000 0.05703 20 R20 0.00759 -0.00255 0.00000 0.06390 21 R21 0.00018 -0.00008 0.00001 0.06979 22 R22 -0.00026 0.00063 0.00000 0.07154 23 R23 -0.10059 0.02046 -0.00001 0.07383 24 R24 0.00018 -0.00047 0.00001 0.07819 25 R25 -0.00025 0.00079 -0.00001 0.08251 26 A1 0.04815 -0.03601 -0.00001 0.08983 27 A2 0.06846 0.00154 0.00002 0.09247 28 A3 -0.14895 0.00928 0.00001 0.09455 29 A4 0.02589 -0.03982 0.00002 0.10808 30 A5 0.03625 0.03201 0.00000 0.10946 31 A6 0.00959 -0.00827 0.00001 0.11341 32 A7 0.05112 -0.05614 0.00001 0.12598 33 A8 0.07366 0.00017 0.00001 0.12878 34 A9 0.03913 0.03365 0.00000 0.14548 35 A10 0.06668 -0.01746 0.00000 0.15462 36 A11 -0.15821 0.01030 0.00000 0.15698 37 A12 -0.00904 -0.05019 0.00000 0.20673 38 A13 0.03121 -0.03654 0.00000 0.21687 39 A14 -0.08260 -0.01178 0.00000 0.23878 40 A15 0.07047 0.01717 0.00001 0.24969 41 A16 0.01097 -0.00528 0.00000 0.25878 42 A17 -0.08116 -0.01005 0.00000 0.29095 43 A18 0.06974 0.01496 -0.00001 0.29423 44 A19 0.01030 -0.00490 0.00001 0.30313 45 A20 0.01160 -0.03178 -0.00001 0.34477 46 A21 0.01918 -0.01556 0.00000 0.35530 47 A22 0.00817 -0.05203 0.00000 0.35557 48 A23 0.02120 0.01660 0.00000 0.35784 49 A24 -0.06798 0.02485 0.00000 0.35800 50 A25 0.03079 -0.00192 0.00000 0.35818 51 A26 0.02485 0.01351 0.00000 0.35842 52 A27 -0.00453 0.00119 0.00000 0.36004 53 A28 -0.02023 -0.02428 0.00000 0.36039 54 A29 0.02840 0.01302 -0.00001 0.37047 55 A30 -0.02116 -0.01994 0.00000 0.37103 56 A31 -0.00725 0.00220 0.00001 0.37170 57 A32 -0.01789 -0.02135 0.00000 0.42502 58 A33 0.07388 -0.04311 -0.00001 0.44202 59 A34 -0.01456 -0.03655 0.00000 0.46065 60 A35 0.02411 0.01535 -0.00002 0.58023 61 A36 -0.07539 0.02242 -0.00001 0.66076 62 A37 0.03465 0.00236 0.00000 1.10362 63 A38 -0.00032 0.00660 -0.00001 1.15006 64 A39 -0.00021 -0.01289 0.000001000.00000 65 A40 0.02032 0.00767 0.000001000.00000 66 A41 0.00070 -0.00617 0.000001000.00000 67 A42 -0.01759 0.01152 0.000001000.00000 68 A43 -0.00324 -0.00887 0.000001000.00000 69 A44 0.02534 0.01415 0.000001000.00000 70 A45 -0.00391 -0.00053 0.000001000.00000 71 A46 0.00034 -0.00459 0.000001000.00000 72 A47 -0.01795 0.00500 0.000001000.00000 73 A48 -0.00578 -0.00674 0.000001000.00000 74 A49 0.00144 -0.00914 0.000001000.00000 75 D1 -0.23895 0.04637 0.000001000.00000 76 D2 -0.12674 0.03554 0.000001000.00000 77 D3 0.23835 -0.05238 0.000001000.00000 78 D4 0.12787 -0.05123 0.000001000.00000 79 D5 0.00396 -0.01384 0.000001000.00000 80 D6 -0.15335 0.10327 0.000001000.00000 81 D7 -0.07684 0.06841 0.000001000.00000 82 D8 0.15605 -0.12752 0.000001000.00000 83 D9 -0.00125 -0.01041 0.000001000.00000 84 D10 0.07525 -0.04527 0.000001000.00000 85 D11 0.08095 -0.07366 0.000001000.00000 86 D12 -0.07636 0.04344 0.000001000.00000 87 D13 0.00015 0.00858 0.000001000.00000 88 D14 -0.05569 -0.06769 0.000001000.00000 89 D15 0.06804 -0.06913 0.000001000.00000 90 D16 -0.13883 0.03461 0.000001000.00000 91 D17 -0.01509 0.03318 0.000001000.00000 92 D18 -0.10189 0.01101 0.000001000.00000 93 D19 0.02185 0.00957 0.000001000.00000 94 D20 0.04805 -0.02497 0.000001000.00000 95 D21 0.07794 -0.01975 0.000001000.00000 96 D22 0.11403 -0.03462 0.000001000.00000 97 D23 -0.03820 -0.00882 0.000001000.00000 98 D24 -0.00831 -0.00360 0.000001000.00000 99 D25 0.02777 -0.01846 0.000001000.00000 100 D26 -0.09768 -0.02069 0.000001000.00000 101 D27 -0.06779 -0.01546 0.000001000.00000 102 D28 -0.03171 -0.03033 0.000001000.00000 103 D29 0.14083 -0.01759 0.000001000.00000 104 D30 0.01519 -0.00526 0.000001000.00000 105 D31 0.05683 0.08720 0.000001000.00000 106 D32 -0.06881 0.09953 0.000001000.00000 107 D33 0.04962 0.00812 0.000001000.00000 108 D34 -0.07602 0.02044 0.000001000.00000 109 D35 0.04719 -0.01422 0.000001000.00000 110 D36 0.00804 -0.01386 0.000001000.00000 111 D37 -0.03584 -0.00225 0.000001000.00000 112 D38 -0.04452 0.00977 0.000001000.00000 113 D39 -0.08368 0.01013 0.000001000.00000 114 D40 -0.12755 0.02174 0.000001000.00000 115 D41 0.11399 0.00473 0.000001000.00000 116 D42 0.07484 0.00509 0.000001000.00000 117 D43 0.03096 0.01670 0.000001000.00000 118 D44 0.03164 -0.01700 0.000001000.00000 119 D45 0.02915 -0.06327 0.000001000.00000 120 D46 -0.00413 0.01606 0.000001000.00000 121 D47 -0.00662 -0.03022 0.000001000.00000 122 D48 0.03241 -0.09197 0.000001000.00000 123 D49 0.02992 -0.13824 0.000001000.00000 124 D50 -0.01260 0.00382 0.000001000.00000 125 D51 -0.01314 0.01502 0.000001000.00000 126 D52 -0.02078 0.02977 0.000001000.00000 127 D53 -0.01841 0.06794 0.000001000.00000 128 D54 -0.01895 0.07914 0.000001000.00000 129 D55 -0.02660 0.09389 0.000001000.00000 130 D56 0.01863 -0.04141 0.000001000.00000 131 D57 0.01809 -0.03021 0.000001000.00000 132 D58 0.01045 -0.01546 0.000001000.00000 133 D59 0.00224 -0.00083 0.000001000.00000 134 D60 0.00114 -0.02141 0.000001000.00000 135 D61 0.00246 0.04149 0.000001000.00000 136 D62 0.00135 0.02091 0.000001000.00000 137 D63 -0.07876 0.03915 0.000001000.00000 138 D64 0.00439 -0.02039 0.000001000.00000 139 D65 -0.03289 0.09004 0.000001000.00000 140 D66 -0.07565 0.06308 0.000001000.00000 141 D67 0.00751 0.00353 0.000001000.00000 142 D68 -0.02978 0.11397 0.000001000.00000 143 D69 0.07116 -0.03519 0.000001000.00000 144 D70 0.06349 -0.01843 0.000001000.00000 145 D71 0.06336 -0.03216 0.000001000.00000 146 D72 0.02720 -0.07814 0.000001000.00000 147 D73 0.01954 -0.06139 0.000001000.00000 148 D74 0.01941 -0.07512 0.000001000.00000 149 D75 -0.01070 0.03236 0.000001000.00000 150 D76 -0.01837 0.04911 0.000001000.00000 151 D77 -0.01850 0.03538 0.000001000.00000 152 D78 -0.00190 -0.00898 0.000001000.00000 153 D79 -0.00205 -0.02280 0.000001000.00000 154 D80 0.01013 -0.01047 0.000001000.00000 155 D81 -0.00053 0.01436 0.000001000.00000 156 D82 -0.00067 0.00055 0.000001000.00000 157 D83 0.01151 0.01288 0.000001000.00000 158 D84 -0.01186 0.00813 0.000001000.00000 159 D85 -0.01201 -0.00569 0.000001000.00000 160 D86 0.00018 0.00664 0.000001000.00000 RFO step: Lambda0=5.719452689D-12 Lambda=-2.75306621D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00001 0.00000 0.00002 0.00002 2.63440 R2 2.63464 -0.00002 0.00000 -0.00004 -0.00004 2.63460 R3 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 R4 2.58931 -0.00001 0.00000 -0.00002 -0.00002 2.58929 R5 2.79813 0.00001 0.00000 0.00004 0.00004 2.79817 R6 4.21713 -0.00002 0.00000 -0.00032 -0.00032 4.21682 R7 2.01272 0.00000 0.00000 0.00000 0.00000 2.01272 R8 2.79834 0.00000 0.00000 -0.00002 -0.00002 2.79832 R9 4.21460 0.00002 0.00000 0.00034 0.00034 4.21493 R10 2.25206 -0.00001 0.00000 0.00000 0.00000 2.25206 R11 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R12 2.59031 0.00000 0.00000 0.00001 0.00001 2.59032 R13 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R14 2.86800 0.00000 0.00000 0.00001 0.00001 2.86801 R15 2.63837 0.00001 0.00000 0.00001 0.00001 2.63838 R16 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R17 2.59043 -0.00001 0.00000 -0.00004 -0.00004 2.59039 R18 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R19 2.02962 0.00000 0.00000 0.00000 0.00000 2.02962 R20 2.86806 0.00000 0.00000 -0.00001 -0.00001 2.86805 R21 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R22 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05032 R23 2.94830 0.00000 0.00000 0.00000 0.00000 2.94830 R24 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R25 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 A1 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A2 2.21563 0.00000 0.00000 -0.00001 -0.00001 2.21562 A3 2.10310 0.00000 0.00000 -0.00001 -0.00001 2.10309 A4 1.55868 0.00000 0.00000 0.00004 0.00004 1.55871 A5 1.88802 0.00000 0.00000 -0.00002 -0.00002 1.88801 A6 1.87798 0.00001 0.00000 0.00004 0.00004 1.87802 A7 1.64757 0.00000 0.00000 0.00001 0.00001 1.64758 A8 2.21542 0.00000 0.00000 0.00004 0.00004 2.21547 A9 1.88791 0.00000 0.00000 0.00001 0.00001 1.88793 A10 1.87846 0.00000 0.00000 -0.00005 -0.00005 1.87842 A11 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A12 1.55887 0.00000 0.00000 0.00000 0.00000 1.55887 A13 1.64777 0.00000 0.00000 -0.00009 -0.00009 1.64768 A14 1.85213 0.00000 0.00000 0.00000 0.00000 1.85213 A15 2.13857 0.00000 0.00000 -0.00002 -0.00002 2.13855 A16 2.29244 0.00000 0.00000 0.00001 0.00001 2.29245 A17 1.85210 0.00000 0.00000 0.00001 0.00001 1.85211 A18 2.13843 0.00000 0.00000 0.00002 0.00002 2.13844 A19 2.29262 -0.00001 0.00000 -0.00003 -0.00003 2.29259 A20 1.70884 0.00000 0.00000 0.00007 0.00007 1.70891 A21 1.71726 0.00000 0.00000 -0.00003 -0.00003 1.71723 A22 1.63859 0.00000 0.00000 0.00005 0.00005 1.63864 A23 2.08000 0.00000 0.00000 -0.00001 -0.00001 2.07999 A24 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A25 2.03523 0.00000 0.00000 -0.00002 -0.00002 2.03521 A26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A27 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A28 2.08571 0.00000 0.00000 -0.00001 -0.00001 2.08569 A29 2.07488 0.00000 0.00000 0.00000 0.00000 2.07489 A30 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A31 2.09488 0.00000 0.00000 0.00002 0.00002 2.09490 A32 1.70930 0.00000 0.00000 -0.00004 -0.00004 1.70926 A33 1.71707 0.00001 0.00000 0.00002 0.00002 1.71709 A34 1.63894 0.00000 0.00000 -0.00002 -0.00002 1.63892 A35 2.07990 0.00000 0.00000 0.00002 0.00002 2.07992 A36 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A37 2.03518 0.00000 0.00000 0.00000 0.00000 2.03519 A38 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A39 1.86470 0.00000 0.00000 0.00000 0.00000 1.86469 A40 1.96303 0.00000 0.00000 -0.00001 -0.00001 1.96302 A41 1.86322 0.00000 0.00000 0.00000 0.00000 1.86322 A42 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A43 1.89848 0.00000 0.00000 0.00000 0.00000 1.89848 A44 1.96299 0.00000 0.00000 0.00000 0.00000 1.96299 A45 1.93119 0.00000 0.00000 0.00002 0.00002 1.93120 A46 1.86474 0.00000 0.00000 -0.00003 -0.00003 1.86471 A47 1.93860 0.00000 0.00000 0.00001 0.00001 1.93861 A48 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A49 1.86324 0.00000 0.00000 0.00000 0.00000 1.86325 D1 -0.14690 0.00000 0.00000 0.00011 0.00011 -0.14679 D2 3.00427 0.00000 0.00000 0.00007 0.00007 3.00434 D3 0.14672 0.00000 0.00000 -0.00008 -0.00008 0.14664 D4 -3.00431 0.00000 0.00000 -0.00010 -0.00010 -3.00440 D5 0.00063 0.00000 0.00000 -0.00018 -0.00018 0.00045 D6 2.72675 0.00000 0.00000 -0.00005 -0.00005 2.72670 D7 -1.79528 0.00000 0.00000 -0.00017 -0.00017 -1.79545 D8 -2.72642 0.00000 0.00000 -0.00008 -0.00008 -2.72650 D9 -0.00031 0.00000 0.00000 0.00005 0.00005 -0.00026 D10 1.76084 0.00000 0.00000 -0.00006 -0.00006 1.76078 D11 1.79599 0.00000 0.00000 -0.00010 -0.00010 1.79588 D12 -1.76108 0.00000 0.00000 0.00003 0.00003 -1.76106 D13 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D14 -2.84611 0.00000 0.00000 0.00011 0.00011 -2.84601 D15 0.30608 0.00000 0.00000 0.00013 0.00013 0.30621 D16 -0.08738 0.00000 0.00000 0.00001 0.00001 -0.08737 D17 3.06481 0.00000 0.00000 0.00003 0.00003 3.06484 D18 1.83507 0.00000 0.00000 0.00006 0.00006 1.83513 D19 -1.29593 0.00000 0.00000 0.00008 0.00008 -1.29584 D20 -3.05363 0.00000 0.00000 0.00008 0.00008 -3.05355 D21 -0.93834 0.00000 0.00000 0.00008 0.00008 -0.93825 D22 1.11477 0.00000 0.00000 0.00007 0.00007 1.11484 D23 0.98134 0.00000 0.00000 0.00007 0.00007 0.98141 D24 3.09663 0.00000 0.00000 0.00007 0.00007 3.09671 D25 -1.13345 0.00000 0.00000 0.00006 0.00006 -1.13339 D26 -0.94983 0.00000 0.00000 0.00008 0.00008 -0.94975 D27 1.16546 0.00000 0.00000 0.00008 0.00008 1.16554 D28 -3.06462 0.00000 0.00000 0.00006 0.00006 -3.06455 D29 0.08790 0.00000 0.00000 -0.00010 -0.00010 0.08780 D30 -3.06446 0.00000 0.00000 -0.00005 -0.00005 -3.06451 D31 2.84572 0.00000 0.00000 0.00003 0.00003 2.84575 D32 -0.30664 0.00000 0.00000 0.00008 0.00008 -0.30656 D33 -1.83512 0.00000 0.00000 -0.00002 -0.00002 -1.83514 D34 1.29570 0.00000 0.00000 0.00003 0.00003 1.29573 D35 -0.98147 0.00000 0.00000 0.00008 0.00008 -0.98140 D36 -3.09673 0.00000 0.00000 0.00006 0.00006 -3.09666 D37 1.13336 0.00000 0.00000 0.00006 0.00006 1.13342 D38 3.05352 0.00000 0.00000 0.00004 0.00004 3.05356 D39 0.93827 0.00000 0.00000 0.00003 0.00003 0.93830 D40 -1.11482 0.00000 0.00000 0.00002 0.00002 -1.11480 D41 0.94975 0.00000 0.00000 0.00005 0.00005 0.94980 D42 -1.16550 0.00000 0.00000 0.00003 0.00003 -1.16547 D43 3.06459 0.00000 0.00000 0.00003 0.00003 3.06462 D44 -1.13094 0.00000 0.00000 -0.00001 -0.00001 -1.13096 D45 1.75895 0.00000 0.00000 -0.00010 -0.00010 1.75884 D46 -2.95062 0.00000 0.00000 -0.00002 -0.00002 -2.95063 D47 -0.06073 0.00000 0.00000 -0.00011 -0.00011 -0.06083 D48 0.60030 0.00001 0.00000 0.00009 0.00009 0.60038 D49 -2.79300 0.00000 0.00000 0.00000 0.00000 -2.79300 D50 -0.97333 0.00000 0.00000 0.00014 0.00014 -0.97319 D51 -2.99520 0.00000 0.00000 0.00014 0.00014 -2.99506 D52 1.20612 0.00000 0.00000 0.00015 0.00015 1.20627 D53 -2.74438 -0.00001 0.00000 0.00003 0.00003 -2.74435 D54 1.51694 -0.00001 0.00000 0.00003 0.00003 1.51697 D55 -0.56493 0.00000 0.00000 0.00004 0.00004 -0.56489 D56 0.79640 0.00000 0.00000 0.00013 0.00013 0.79652 D57 -1.22547 0.00000 0.00000 0.00013 0.00013 -1.22535 D58 2.97585 0.00000 0.00000 0.00014 0.00014 2.97599 D59 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00016 D60 2.89134 0.00000 0.00000 -0.00004 -0.00004 2.89130 D61 -2.89096 0.00000 0.00000 -0.00003 -0.00003 -2.89099 D62 0.00011 0.00000 0.00000 0.00004 0.00004 0.00015 D63 1.13119 -0.00001 0.00000 -0.00003 -0.00003 1.13116 D64 2.95089 0.00000 0.00000 -0.00003 -0.00003 2.95086 D65 -0.60072 0.00000 0.00000 0.00002 0.00002 -0.60070 D66 -1.75853 0.00000 0.00000 -0.00010 -0.00010 -1.75863 D67 0.06117 0.00000 0.00000 -0.00010 -0.00010 0.06107 D68 2.79274 0.00000 0.00000 -0.00005 -0.00005 2.79270 D69 -1.20668 0.00001 0.00000 0.00016 0.00016 -1.20651 D70 0.97270 0.00001 0.00000 0.00019 0.00019 0.97289 D71 2.99461 0.00001 0.00000 0.00018 0.00018 2.99480 D72 0.56511 0.00000 0.00000 0.00010 0.00010 0.56520 D73 2.74448 0.00000 0.00000 0.00013 0.00013 2.74460 D74 -1.51679 0.00000 0.00000 0.00012 0.00012 -1.51667 D75 -2.97636 0.00000 0.00000 0.00015 0.00015 -2.97621 D76 -0.79699 0.00000 0.00000 0.00018 0.00018 -0.79681 D77 1.22493 0.00000 0.00000 0.00017 0.00017 1.22510 D78 -0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00016 D79 -2.17534 0.00000 0.00000 -0.00015 -0.00015 -2.17549 D80 2.06205 0.00000 0.00000 -0.00015 -0.00015 2.06190 D81 2.17533 0.00000 0.00000 -0.00011 -0.00011 2.17522 D82 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00011 D83 -2.04575 0.00000 0.00000 -0.00015 -0.00015 -2.04590 D84 -2.06210 0.00000 0.00000 -0.00010 -0.00010 -2.06220 D85 2.04579 0.00000 0.00000 -0.00013 -0.00013 2.04566 D86 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.376246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3941 1.2657 1.3817 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3942 1.2659 1.3817 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3702 1.5349 1.5349 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4807 1.5175 1.5175 -DE/DX = 0.0 ! ! R6 R(2,10) 2.2316 2.2958 1.5504 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4808 1.5174 1.5174 -DE/DX = 0.0 ! ! R9 R(4,13) 2.2303 2.2 1.5504 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3707 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 1.5522 1.5522 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3962 1.4791 1.3195 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3708 1.5143 1.5143 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R19 R(13,17) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R20 R(13,21) 1.5177 1.5522 1.5522 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0817 1.0841 1.0841 -DE/DX = 0.0 ! ! R22 R(18,20) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5602 1.7439 1.5612 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0817 1.084 1.084 -DE/DX = 0.0 ! ! R25 R(21,23) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.709 95.0691 112.7771 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.9462 105.5928 112.9798 -DE/DX = 0.0 ! ! A3 A(3,2,7) 120.4987 140.0 108.9359 -DE/DX = 0.0 ! ! A4 A(3,2,10) 89.3057 102.021 110.0289 -DE/DX = 0.0 ! ! A5 A(4,2,7) 108.1758 96.2901 104.6258 -DE/DX = 0.0 ! ! A6 A(4,2,10) 107.6005 108.5676 109.8443 -DE/DX = 0.0 ! ! A7 A(7,2,10) 94.3986 102.0953 110.2944 -DE/DX = 0.0 ! ! A8 A(2,4,5) 126.9344 105.597 112.9856 -DE/DX = 0.0 ! ! A9 A(2,4,6) 108.1696 96.2926 104.6298 -DE/DX = 0.0 ! ! A10 A(2,4,13) 107.628 98.4014 109.8385 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.4958 140.0 108.9398 -DE/DX = 0.0 ! ! A12 A(5,4,13) 89.3168 105.4954 110.0211 -DE/DX = 0.0 ! ! A13 A(6,4,13) 94.4104 103.841 110.295 -DE/DX = 0.0 ! ! A14 A(1,6,4) 106.119 115.7552 108.9521 -DE/DX = 0.0 ! ! A15 A(1,6,8) 122.5311 111.6752 122.2594 -DE/DX = 0.0 ! ! A16 A(4,6,8) 131.3471 128.7833 128.7833 -DE/DX = 0.0 ! ! A17 A(1,7,2) 106.1173 115.7381 108.9533 -DE/DX = 0.0 ! ! A18 A(1,7,9) 122.5228 111.6931 122.261 -DE/DX = 0.0 ! ! A19 A(2,7,9) 131.3572 128.7805 128.7805 -DE/DX = 0.0 ! ! A20 A(2,10,11) 97.9093 105.8576 107.8272 -DE/DX = 0.0 ! ! A21 A(2,10,14) 98.3918 108.4875 109.7626 -DE/DX = 0.0 ! ! A22 A(2,10,18) 93.8843 104.5831 106.7577 -DE/DX = 0.0 ! ! A23 A(11,10,14) 119.1754 109.1143 112.5189 -DE/DX = 0.0 ! ! A24 A(11,10,18) 120.1414 120.0 108.0487 -DE/DX = 0.0 ! ! A25 A(14,10,18) 116.61 108.2432 111.6866 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.8844 111.4664 114.7477 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.0283 121.0831 121.0831 -DE/DX = 0.0 ! ! A28 A(12,11,15) 119.5022 127.4064 124.1691 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.8821 111.4668 114.7496 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.5027 127.4061 124.1678 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.0279 121.0825 121.0825 -DE/DX = 0.0 ! ! A32 A(4,13,12) 97.9359 110.6897 107.8342 -DE/DX = 0.0 ! ! A33 A(4,13,17) 98.3809 98.3347 109.759 -DE/DX = 0.0 ! ! A34 A(4,13,21) 93.9043 108.2589 106.7555 -DE/DX = 0.0 ! ! A35 A(12,13,17) 119.1693 109.1154 112.521 -DE/DX = 0.0 ! ! A36 A(12,13,21) 120.1358 120.0 108.0452 -DE/DX = 0.0 ! ! A37 A(17,13,21) 116.6073 108.2424 111.6869 -DE/DX = 0.0 ! ! A38 A(10,18,19) 110.6501 109.5486 109.5486 -DE/DX = 0.0 ! ! A39 A(10,18,20) 106.8392 108.9502 108.9502 -DE/DX = 0.0 ! ! A40 A(10,18,21) 112.4732 105.7683 109.3049 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.7544 107.8409 107.8409 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.0753 113.7607 110.714 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.7751 110.8881 110.4486 -DE/DX = 0.0 ! ! A44 A(13,21,18) 112.4708 105.7654 109.3031 -DE/DX = 0.0 ! ! A45 A(13,21,22) 110.6489 109.5528 109.5528 -DE/DX = 0.0 ! ! A46 A(13,21,23) 106.8419 108.9461 108.9461 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.0739 113.7669 110.7154 -DE/DX = 0.0 ! ! A48 A(18,21,23) 108.7761 110.8831 110.4477 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.7561 107.8421 107.8421 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -8.417 44.9896 2.5545 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 172.1323 -154.9369 -176.6859 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 8.4065 -45.0042 -2.5682 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -172.1341 154.9278 176.6698 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0363 -0.0274 -0.0303 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 156.2312 146.1673 118.336 -DE/DX = 0.0 ! ! D7 D(3,2,4,13) -102.8622 -108.7878 -123.2871 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -156.2126 -146.218 -118.3864 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) -0.0178 -0.0233 -0.0201 -DE/DX = 0.0 ! ! D10 D(7,2,4,13) 100.8888 105.0216 118.3568 -DE/DX = 0.0 ! ! D11 D(10,2,4,5) 102.9025 108.7469 123.2368 -DE/DX = 0.0 ! ! D12 D(10,2,4,6) -100.9027 -105.0583 -118.397 -DE/DX = 0.0 ! ! D13 D(10,2,4,13) 0.0039 -0.0135 -0.0201 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -163.0702 -94.7869 -119.5885 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 17.537 61.2381 61.2381 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -5.0066 28.7225 1.4822 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 175.6006 -175.2525 -177.6912 -DE/DX = 0.0 ! ! D18 D(10,2,7,1) 105.1417 139.2861 119.5527 -DE/DX = 0.0 ! ! D19 D(10,2,7,9) -74.251 -64.6889 -59.6207 -DE/DX = 0.0 ! ! D20 D(3,2,10,11) -174.9601 171.4173 179.2945 -DE/DX = 0.0 ! ! D21 D(3,2,10,14) -53.7627 -71.5881 -57.8156 -DE/DX = 0.0 ! ! D22 D(3,2,10,18) 63.8714 43.7564 63.3997 -DE/DX = 0.0 ! ! D23 D(4,2,10,11) 56.2266 60.2283 54.3116 -DE/DX = 0.0 ! ! D24 D(4,2,10,14) 177.424 177.223 177.2014 -DE/DX = 0.0 ! ! D25 D(4,2,10,18) -64.942 -67.4325 -61.5832 -DE/DX = 0.0 ! ! D26 D(7,2,10,11) -54.4212 -40.7354 -60.5023 -DE/DX = 0.0 ! ! D27 D(7,2,10,14) 66.7762 76.2592 62.3875 -DE/DX = 0.0 ! ! D28 D(7,2,10,18) -175.5898 -168.3962 -176.3971 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 5.0363 -28.6831 -1.4478 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -175.5805 175.2892 177.7281 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 163.0476 94.8374 119.6339 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -17.5693 -61.1902 -61.1902 -DE/DX = 0.0 ! ! D33 D(13,4,6,1) -105.1447 -128.9689 -119.514 -DE/DX = 0.0 ! ! D34 D(13,4,6,8) 74.2384 75.0035 59.6619 -DE/DX = 0.0 ! ! D35 D(2,4,13,12) -56.2343 -63.1662 -54.2827 -DE/DX = 0.0 ! ! D36 D(2,4,13,17) -177.4294 -177.3153 -177.1774 -DE/DX = 0.0 ! ! D37 D(2,4,13,21) 64.937 70.2588 61.6104 -DE/DX = 0.0 ! ! D38 D(5,4,13,12) 174.9539 -172.0096 -179.2636 -DE/DX = 0.0 ! ! D39 D(5,4,13,17) 53.7589 73.8413 57.8417 -DE/DX = 0.0 ! ! D40 D(5,4,13,21) -63.8748 -38.5846 -63.3705 -DE/DX = 0.0 ! ! D41 D(6,4,13,12) 54.4166 35.4896 60.533 -DE/DX = 0.0 ! ! D42 D(6,4,13,17) -66.7784 -78.6596 -62.3617 -DE/DX = 0.0 ! ! D43 D(6,4,13,21) 175.5879 168.9146 176.4261 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) -64.7981 -62.1324 -57.2552 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) 100.7803 120.1138 122.8588 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) -169.0579 -178.7042 -178.4416 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) -3.4795 3.5419 1.6724 -DE/DX = 0.0 ! ! D48 D(18,10,11,12) 34.3944 55.658 57.7901 -DE/DX = 0.0 ! ! D49 D(18,10,11,15) -160.0272 -122.0959 -122.0959 -DE/DX = 0.0 ! ! D50 D(2,10,18,19) -55.768 -57.5266 -60.2194 -DE/DX = 0.0 ! ! D51 D(2,10,18,20) -171.6125 -175.2797 -177.9725 -DE/DX = 0.0 ! ! D52 D(2,10,18,21) 69.1054 65.467 61.2524 -DE/DX = 0.0 ! ! D53 D(11,10,18,19) -157.2412 -175.966 -175.966 -DE/DX = 0.0 ! ! D54 D(11,10,18,20) 86.9142 66.2809 66.2809 -DE/DX = 0.0 ! ! D55 D(11,10,18,21) -32.3679 -52.9724 -54.4942 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) 45.6301 57.9885 59.765 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) -70.2144 -59.7646 -57.9881 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) 170.5035 -179.0179 -178.7632 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 0.0158 -0.0085 -0.0059 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) 165.6618 -177.5766 -179.8821 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -165.6397 177.5698 179.8761 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) 0.0063 0.0016 -0.0001 -DE/DX = 0.0 ! ! D63 D(11,12,13,4) 64.8123 71.5609 57.2577 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) 169.0737 178.7114 178.4458 -DE/DX = 0.0 ! ! D65 D(11,12,13,21) -34.4188 -55.6509 -57.7868 -DE/DX = 0.0 ! ! D66 D(16,12,13,4) -100.7566 -110.6946 -122.8619 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) 3.5048 -3.5441 -1.6738 -DE/DX = 0.0 ! ! D68 D(16,12,13,21) 160.0123 122.0936 122.0936 -DE/DX = 0.0 ! ! D69 D(4,13,21,18) -69.1374 -75.3357 -61.2396 -DE/DX = 0.0 ! ! D70 D(4,13,21,22) 55.7314 47.666 60.2355 -DE/DX = 0.0 ! ! D71 D(4,13,21,23) 171.5788 165.4206 177.9901 -DE/DX = 0.0 ! ! D72 D(12,13,21,18) 32.3781 52.9857 54.5124 -DE/DX = 0.0 ! ! D73 D(12,13,21,22) 157.247 175.9874 175.9874 -DE/DX = 0.0 ! ! D74 D(12,13,21,23) -86.9057 -66.258 -66.258 -DE/DX = 0.0 ! ! D75 D(17,13,21,18) -170.5331 179.0321 178.7817 -DE/DX = 0.0 ! ! D76 D(17,13,21,22) -45.6643 -57.9662 -59.7432 -DE/DX = 0.0 ! ! D77 D(17,13,21,23) 70.1831 59.7884 58.0114 -DE/DX = 0.0 ! ! D78 D(10,18,21,13) -0.0026 -0.0095 -0.0133 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -124.638 -120.2948 -120.7824 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 118.147 117.9471 119.8375 -DE/DX = 0.0 ! ! D81 D(19,18,21,13) 124.6373 120.2689 120.7509 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0019 -0.0164 -0.0182 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -117.2131 -121.7745 -119.3983 -DE/DX = 0.0 ! ! D84 D(20,18,21,13) -118.1495 -117.9753 -119.8708 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 117.2151 121.7395 119.3601 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0001 -0.0187 -0.02 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896527 -0.043382 -0.525808 2 6 0 -0.300011 0.663036 0.969034 3 1 0 0.064959 1.301214 1.739687 4 6 0 -0.260697 -0.706413 0.946235 5 1 0 0.140585 -1.347738 1.695958 6 6 0 -1.333388 -1.184205 0.044092 7 6 0 -1.398808 1.108397 0.082019 8 8 0 -1.708479 -2.284210 -0.219606 9 8 0 -1.836387 2.193242 -0.145722 10 6 0 1.317907 1.407034 -0.375917 11 6 0 0.931213 0.752163 -1.516322 12 6 0 0.970832 -0.643257 -1.539066 13 6 0 1.394819 -1.311919 -0.420047 14 1 0 1.125019 2.459734 -0.285703 15 1 0 0.393294 1.277636 -2.280592 16 1 0 0.462967 -1.173234 -2.320592 17 1 0 1.262213 -2.376284 -0.364556 18 6 0 2.434035 0.844221 0.484811 19 1 0 2.358109 1.214787 1.498187 20 1 0 3.365656 1.226552 0.080954 21 6 0 2.478191 -0.715123 0.459492 22 1 0 2.424248 -1.122046 1.460256 23 1 0 3.429566 -1.030851 0.044308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298356 0.000000 3 H 3.284484 1.065073 0.000000 4 C 2.298360 1.370202 2.183159 0.000000 5 H 3.284419 2.183061 2.650392 1.065087 0.000000 6 C 1.394054 2.309910 3.317789 1.480815 2.219910 7 C 1.394193 1.480708 2.219832 2.309913 3.317699 8 O 2.269456 3.476047 4.454119 2.438176 2.822304 9 O 2.269487 2.438168 2.822339 3.476085 4.454070 10 C 3.529697 2.231610 2.461069 2.950718 3.642461 11 C 3.100020 2.775040 3.413715 3.100368 3.918343 12 C 3.099724 3.100324 3.918137 2.774414 3.413353 13 C 3.528927 2.949989 3.641626 2.230268 2.460053 14 H 3.931027 2.614038 2.562830 3.669109 4.403740 15 H 3.172954 3.379123 4.033733 3.844030 4.771729 16 H 3.172543 3.843912 4.771496 3.378427 4.033243 17 H 3.930149 3.668306 4.402869 2.612642 2.561576 18 C 4.534639 2.782500 2.719574 3.143081 3.395802 19 H 4.876625 2.765869 2.307451 3.294512 3.394563 20 H 5.447151 3.813574 3.694803 4.199464 4.431284 21 C 4.534337 3.142827 3.395321 2.781816 2.719090 22 H 4.876172 3.293843 3.393600 2.765122 2.306861 23 H 5.446778 4.199299 4.430961 3.812712 3.694016 6 7 8 9 10 6 C 0.000000 7 C 2.293849 0.000000 8 O 1.191738 3.420038 0.000000 9 O 3.419968 1.191734 4.479888 0.000000 10 C 3.730991 2.771179 4.775848 3.258940 0.000000 11 C 3.363455 2.847910 4.227175 3.408058 1.370734 12 C 2.847533 3.363242 3.407698 4.227010 2.382660 13 C 2.770352 3.730194 3.258218 4.775154 2.720398 14 H 4.408040 2.886352 5.526127 2.976665 1.074021 15 H 3.800822 2.970219 4.620808 3.219858 2.121188 16 H 2.969637 3.800603 3.219253 4.620633 3.342224 17 H 2.885341 4.407206 2.975651 5.525376 3.783745 18 C 4.301421 3.862993 5.238674 4.522603 1.517680 19 H 4.636454 4.016376 5.633022 4.610164 2.152033 20 H 5.281488 4.765928 6.177590 5.295953 2.105844 21 C 3.862736 4.301027 4.522324 5.238364 2.558851 22 H 4.016119 4.635749 4.609988 5.632345 3.315383 23 H 4.765422 5.281193 5.295287 6.177471 3.252533 11 12 13 14 15 11 C 0.000000 12 C 1.396167 0.000000 13 C 2.382684 1.370794 0.000000 14 H 2.113713 3.350111 3.783676 0.000000 15 H 1.072188 2.138514 3.342226 2.431534 0.000000 16 H 2.138518 1.072187 2.121238 4.216342 2.452187 17 H 3.350121 2.113708 1.074029 4.838606 4.216319 18 C 2.504293 2.906825 2.558842 2.217453 3.464091 19 H 3.367094 3.821227 3.315387 2.500534 4.259533 20 H 2.950059 3.443229 3.252542 2.583724 3.796635 21 C 2.906873 2.504303 1.517712 3.530737 3.978184 22 H 3.821234 3.367133 2.152048 4.191123 4.886429 23 H 3.443323 2.950030 2.105901 4.195715 4.466902 16 17 18 19 20 16 H 0.000000 17 H 2.431501 0.000000 18 C 3.978130 3.530756 0.000000 19 H 4.886439 4.191252 1.081673 0.000000 20 H 4.466765 4.195638 1.084986 1.738919 0.000000 21 C 3.464081 2.217457 1.560174 2.194962 2.168176 22 H 4.259583 2.500675 2.194947 2.338077 2.881777 23 H 3.796542 2.583559 2.168183 2.881783 2.258604 21 22 23 21 C 0.000000 22 H 1.081676 0.000000 23 H 1.084977 1.738933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002526 0.000349 0.352057 2 6 0 0.345270 0.685021 -1.085708 3 1 0 -0.059118 1.324995 -1.834898 4 6 0 0.345316 -0.685181 -1.085358 5 1 0 -0.058620 -1.325397 -1.834603 6 6 0 1.456031 -1.146686 -0.221564 7 6 0 1.455565 1.147163 -0.221898 8 8 0 1.869317 -2.239638 0.012725 9 8 0 1.868556 2.240250 0.012257 10 6 0 -1.254544 1.360114 0.316052 11 6 0 -0.817575 0.698023 1.433909 12 6 0 -0.817102 -0.698144 1.433766 13 6 0 -1.253342 -1.360284 0.315579 14 1 0 -1.094086 2.419256 0.238634 15 1 0 -0.273429 1.226136 2.191925 16 1 0 -0.272684 -1.226051 2.191730 17 1 0 -1.092334 -2.419350 0.238167 18 6 0 -2.378098 0.779656 -0.523024 19 1 0 -2.341210 1.168802 -1.531597 20 1 0 -3.308418 1.128407 -0.087050 21 6 0 -2.377455 -0.780518 -0.523284 22 1 0 -2.340212 -1.169274 -1.531998 23 1 0 -3.307474 -1.130197 -0.087434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366272 0.8949698 0.6725069 ********************************************************************** 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 -20.46632 -20.46587 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11698 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55916 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46607 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31403 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41333 0.42257 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57576 0.64967 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84615 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94053 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99866 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05229 1.09011 1.09030 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20259 1.23270 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27708 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35602 1.36656 1.38069 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45459 1.49112 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62064 1.69682 1.73428 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91084 1.91430 1.94424 Alpha virt. eigenvalues -- 1.94517 1.99511 2.03819 2.04684 2.09433 Alpha virt. eigenvalues -- 2.14133 2.16332 2.42468 2.46507 2.52187 Alpha virt. eigenvalues -- 2.61845 3.24360 3.57052 3.76553 3.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.630486 -0.106645 0.001388 -0.106667 0.001387 0.189937 2 C -0.106645 6.011147 0.388046 0.177656 -0.024393 -0.071508 3 H 0.001388 0.388046 0.374431 -0.024384 -0.000081 0.002091 4 C -0.106667 0.177656 -0.024384 6.011513 0.388039 0.140771 5 H 0.001387 -0.024393 -0.000081 0.388039 0.374436 -0.022223 6 C 0.189937 -0.071508 0.002091 0.140771 -0.022223 4.384234 7 C 0.189919 0.140813 -0.022236 -0.071523 0.002091 -0.082749 8 O -0.045231 0.003746 -0.000002 -0.083332 -0.000964 0.576621 9 O -0.045230 -0.083326 -0.000966 0.003746 -0.000002 -0.001265 10 C -0.000998 0.047464 -0.009040 -0.020812 0.000754 0.001840 11 C 0.002768 -0.016610 0.000213 -0.030390 0.000050 0.002645 12 C 0.002782 -0.030429 0.000050 -0.016700 0.000214 -0.021896 13 C -0.001001 -0.020895 0.000754 0.047407 -0.009089 -0.016371 14 H 0.000036 -0.011937 -0.000102 0.000591 -0.000007 -0.000045 15 H -0.000207 0.000985 -0.000006 -0.000164 0.000000 0.000058 16 H -0.000208 -0.000164 0.000000 0.000985 -0.000006 0.000660 17 H 0.000036 0.000595 -0.000008 -0.011984 -0.000103 0.001458 18 C -0.000012 -0.031900 -0.001198 -0.005427 -0.000225 -0.000004 19 H 0.000000 -0.003351 0.002413 0.001096 -0.000145 0.000000 20 H 0.000000 0.001582 0.000018 0.000032 0.000008 0.000002 21 C -0.000012 -0.005446 -0.000225 -0.031995 -0.001206 0.000392 22 H 0.000000 0.001098 -0.000145 -0.003357 0.002419 0.000055 23 H 0.000000 0.000032 0.000008 0.001585 0.000019 -0.000021 7 8 9 10 11 12 1 O 0.189919 -0.045231 -0.045230 -0.000998 0.002768 0.002782 2 C 0.140813 0.003746 -0.083326 0.047464 -0.016610 -0.030429 3 H -0.022236 -0.000002 -0.000966 -0.009040 0.000213 0.000050 4 C -0.071523 -0.083332 0.003746 -0.020812 -0.030390 -0.016700 5 H 0.002091 -0.000964 -0.000002 0.000754 0.000050 0.000214 6 C -0.082749 0.576621 -0.001265 0.001840 0.002645 -0.021896 7 C 4.384257 -0.001264 0.576648 -0.016283 -0.021864 0.002640 8 O -0.001264 8.142074 -0.000001 0.000004 0.000119 -0.001948 9 O 0.576648 -0.000001 8.142060 -0.001872 -0.001945 0.000119 10 C -0.016283 0.000004 -0.001872 5.483014 0.439898 -0.108409 11 C -0.021864 0.000119 -0.001945 0.439898 5.308944 0.407302 12 C 0.002640 -0.001948 0.000119 -0.108409 0.407302 5.308973 13 C 0.001845 -0.001871 0.000004 -0.041158 -0.108423 0.439826 14 H 0.001454 0.000000 0.002102 0.395525 -0.037537 0.003347 15 H 0.000658 0.000000 0.000294 -0.035670 0.401367 -0.032206 16 H 0.000058 0.000295 0.000000 0.002504 -0.032207 0.401367 17 H -0.000045 0.002110 0.000000 0.000054 0.003349 -0.037540 18 C 0.000388 0.000000 0.000014 0.266996 -0.103337 0.010140 19 H 0.000054 0.000000 0.000001 -0.046015 0.003979 -0.000346 20 H -0.000021 0.000000 0.000000 -0.051858 -0.001001 0.000042 21 C -0.000004 0.000014 0.000000 -0.062003 0.010147 -0.103334 22 H 0.000000 0.000001 0.000000 0.002998 -0.000346 0.003982 23 H 0.000002 0.000000 0.000000 0.003449 0.000042 -0.001001 13 14 15 16 17 18 1 O -0.001001 0.000036 -0.000207 -0.000208 0.000036 -0.000012 2 C -0.020895 -0.011937 0.000985 -0.000164 0.000595 -0.031900 3 H 0.000754 -0.000102 -0.000006 0.000000 -0.000008 -0.001198 4 C 0.047407 0.000591 -0.000164 0.000985 -0.011984 -0.005427 5 H -0.009089 -0.000007 0.000000 -0.000006 -0.000103 -0.000225 6 C -0.016371 -0.000045 0.000058 0.000660 0.001458 -0.000004 7 C 0.001845 0.001454 0.000658 0.000058 -0.000045 0.000388 8 O -0.001871 0.000000 0.000000 0.000295 0.002110 0.000000 9 O 0.000004 0.002102 0.000294 0.000000 0.000000 0.000014 10 C -0.041158 0.395525 -0.035670 0.002504 0.000054 0.266996 11 C -0.108423 -0.037537 0.401367 -0.032207 0.003349 -0.103337 12 C 0.439826 0.003347 -0.032206 0.401367 -0.037540 0.010140 13 C 5.483730 0.000054 0.002503 -0.035673 0.395515 -0.062010 14 H 0.000054 0.412462 -0.001859 -0.000031 0.000001 -0.031457 15 H 0.002503 -0.001859 0.395685 -0.001394 -0.000031 0.001770 16 H -0.035673 -0.000031 -0.001394 0.395681 -0.001859 0.000025 17 H 0.395515 0.000001 -0.000031 -0.001859 0.412484 0.002133 18 C -0.062010 -0.031457 0.001770 0.000025 0.002133 5.441425 19 H 0.002998 -0.000994 -0.000021 0.000001 -0.000045 0.387063 20 H 0.003449 -0.001019 -0.000041 -0.000005 -0.000017 0.396784 21 C 0.266986 0.002133 0.000025 0.001771 -0.031455 0.231159 22 H -0.046029 -0.000045 0.000001 -0.000021 -0.000991 -0.037074 23 H -0.051840 -0.000017 -0.000005 -0.000041 -0.001021 -0.042558 19 20 21 22 23 1 O 0.000000 0.000000 -0.000012 0.000000 0.000000 2 C -0.003351 0.001582 -0.005446 0.001098 0.000032 3 H 0.002413 0.000018 -0.000225 -0.000145 0.000008 4 C 0.001096 0.000032 -0.031995 -0.003357 0.001585 5 H -0.000145 0.000008 -0.001206 0.002419 0.000019 6 C 0.000000 0.000002 0.000392 0.000055 -0.000021 7 C 0.000054 -0.000021 -0.000004 0.000000 0.000002 8 O 0.000000 0.000000 0.000014 0.000001 0.000000 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.046015 -0.051858 -0.062003 0.002998 0.003449 11 C 0.003979 -0.001001 0.010147 -0.000346 0.000042 12 C -0.000346 0.000042 -0.103334 0.003982 -0.001001 13 C 0.002998 0.003449 0.266986 -0.046029 -0.051840 14 H -0.000994 -0.001019 0.002133 -0.000045 -0.000017 15 H -0.000021 -0.000041 0.000025 0.000001 -0.000005 16 H 0.000001 -0.000005 0.001771 -0.000021 -0.000041 17 H -0.000045 -0.000017 -0.031455 -0.000991 -0.001021 18 C 0.387063 0.396784 0.231159 -0.037074 -0.042558 19 H 0.495905 -0.026087 -0.037065 -0.004338 0.002062 20 H -0.026087 0.473372 -0.042563 0.002063 -0.005571 21 C -0.037065 -0.042563 5.441373 0.387067 0.396800 22 H -0.004338 0.002063 0.387067 0.495946 -0.026087 23 H 0.002062 -0.005571 0.396800 -0.026087 0.473343 Mulliken charges: 1 1 O -0.712527 2 C -0.366561 3 H 0.288982 4 C -0.366685 5 H 0.289030 6 C 0.915321 7 C 0.915162 8 O -0.590371 9 O -0.590380 10 C -0.250381 11 C -0.227165 12 C -0.226974 13 C -0.250712 14 H 0.267346 15 H 0.268256 16 H 0.268262 17 H 0.267364 18 C -0.422695 19 H 0.222836 20 H 0.250828 21 C -0.422558 22 H 0.222806 23 H 0.250820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712527 2 C -0.077580 4 C -0.077656 6 C 0.915321 7 C 0.915162 8 O -0.590371 9 O -0.590380 10 C 0.016965 11 C 0.041092 12 C 0.041288 13 C 0.016652 18 C 0.050968 21 C 0.051067 Electronic spatial extent (au): = 1863.6072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3211 Y= -0.0014 Z= -2.2650 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1159 YY= -85.0854 ZZ= -71.4843 XY= -0.0029 XZ= -0.4983 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5541 YY= -4.5235 ZZ= 9.0776 XY= -0.0029 XZ= -0.4983 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1295 YYY= -0.0107 ZZZ= 0.4078 XYY= -31.8159 XXY= 0.0104 XXZ= -12.6539 XZZ= 9.4476 YZZ= 0.0016 YYZ= -2.8812 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7286 YYYY= -860.8754 ZZZZ= -368.3751 XXXY= 0.0216 XXXZ= -4.7115 YYYX= -0.0325 YYYZ= 0.0166 ZZZX= 24.6940 ZZZY= -0.0001 XXYY= -394.5665 XXZZ= -276.8426 YYZZ= -179.7768 XXYZ= 0.0025 YYXZ= 2.3151 ZZXY= -0.0063 N-N= 8.246819471902D+02 E-N=-3.066515424762D+03 KE= 6.044486968196D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C10H10O3|JO1213|14-Dec-20 15|0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|O,-1.8965268417,-0.0433820517,-0.52580780 35|C,-0.3000106655,0.663036108,0.9690337038|H,0.064958656,1.3012142354 ,1.7396871816|C,-0.2606972398,-0.7064125086,0.9462350051|H,0.140585290 3,-1.3477376782,1.6959575278|C,-1.3333882137,-1.1842048496,0.044091615 |C,-1.3988076911,1.1083973596,0.0820188158|O,-1.7084789607,-2.28420986 67,-0.2196058889|O,-1.8363870604,2.1932419701,-0.1457219384|C,1.317907 4985,1.4070337483,-0.3759173852|C,0.93121273,0.7521631364,-1.516322054 6|C,0.9708317291,-0.6432567405,-1.5390661171|C,1.3948187602,-1.3119185 163,-0.4200469492|H,1.1250187538,2.4597337424,-0.2857027627|H,0.393294 2697,1.2776362738,-2.2805920607|H,0.4629673895,-1.1732341049,-2.320591 866|H,1.2622129917,-2.3762841233,-0.3645562857|C,2.4340348727,0.844220 5586,0.4848107957|H,2.3581092566,1.2147869208,1.4981873718|H,3.3656555 885,1.2265516275,0.0809535505|C,2.4781909625,-0.7151229762,0.459492337 4|H,2.4242476266,-1.1220464775,1.460255523|H,3.4295657172,-1.030850837 3,0.0443079147||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMS D=5.410e-009|RMSF=1.118e-005|Dipole=2.4603111,0.0544048,0.9606175|Quad rupole=-3.3577151,-3.3596204,6.7173355,0.0130009,-0.6497521,-0.1858253 |PG=C01 [X(C10H10O3)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:48:53 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.8965268417,-0.0433820517,-0.5258078035 C,0,-0.3000106655,0.663036108,0.9690337038 H,0,0.064958656,1.3012142354,1.7396871816 C,0,-0.2606972398,-0.7064125086,0.9462350051 H,0,0.1405852903,-1.3477376782,1.6959575278 C,0,-1.3333882137,-1.1842048496,0.044091615 C,0,-1.3988076911,1.1083973596,0.0820188158 O,0,-1.7084789607,-2.2842098667,-0.2196058889 O,0,-1.8363870604,2.1932419701,-0.1457219384 C,0,1.3179074985,1.4070337483,-0.3759173852 C,0,0.93121273,0.7521631364,-1.5163220546 C,0,0.9708317291,-0.6432567405,-1.5390661171 C,0,1.3948187602,-1.3119185163,-0.4200469492 H,0,1.1250187538,2.4597337424,-0.2857027627 H,0,0.3932942697,1.2776362738,-2.2805920607 H,0,0.4629673895,-1.1732341049,-2.320591866 H,0,1.2622129917,-2.3762841233,-0.3645562857 C,0,2.4340348727,0.8442205586,0.4848107957 H,0,2.3581092566,1.2147869208,1.4981873718 H,0,3.3656555885,1.2265516275,0.0809535505 C,0,2.4781909625,-0.7151229762,0.4594923374 H,0,2.4242476266,-1.1220464775,1.460255523 H,0,3.4295657172,-1.0308508373,0.0443079147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3942 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0651 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3702 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4807 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.2316 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0651 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4808 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.2303 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1917 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1917 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3707 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) 1.3962 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3708 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.074 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.5177 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) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.085 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.709 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.9462 calculate D2E/DX2 analytically ! ! A3 A(3,2,7) 120.4987 calculate D2E/DX2 analytically ! ! A4 A(3,2,10) 89.3057 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 108.1758 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 107.6005 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 94.3986 calculate D2E/DX2 analytically ! ! A8 A(2,4,5) 126.9344 calculate D2E/DX2 analytically ! ! A9 A(2,4,6) 108.1696 calculate D2E/DX2 analytically ! ! A10 A(2,4,13) 107.628 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 120.4958 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 89.3168 calculate D2E/DX2 analytically ! ! A13 A(6,4,13) 94.4104 calculate D2E/DX2 analytically ! ! A14 A(1,6,4) 106.119 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 122.5311 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 131.3471 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 106.1173 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 122.5228 calculate D2E/DX2 analytically ! ! A19 A(2,7,9) 131.3572 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 97.9093 calculate D2E/DX2 analytically ! ! A21 A(2,10,14) 98.3918 calculate D2E/DX2 analytically ! ! A22 A(2,10,18) 93.8843 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 119.1754 calculate D2E/DX2 analytically ! ! A24 A(11,10,18) 120.1414 calculate D2E/DX2 analytically ! ! A25 A(14,10,18) 116.61 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.8844 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.0283 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 119.5022 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.8821 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 119.5027 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 120.0279 calculate D2E/DX2 analytically ! ! A32 A(4,13,12) 97.9359 calculate D2E/DX2 analytically ! ! A33 A(4,13,17) 98.3809 calculate D2E/DX2 analytically ! ! A34 A(4,13,21) 93.9043 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 119.1693 calculate D2E/DX2 analytically ! ! A36 A(12,13,21) 120.1358 calculate D2E/DX2 analytically ! ! A37 A(17,13,21) 116.6073 calculate D2E/DX2 analytically ! ! A38 A(10,18,19) 110.6501 calculate D2E/DX2 analytically ! ! A39 A(10,18,20) 106.8392 calculate D2E/DX2 analytically ! ! A40 A(10,18,21) 112.4732 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.7544 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.0753 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 108.7751 calculate D2E/DX2 analytically ! ! A44 A(13,21,18) 112.4708 calculate D2E/DX2 analytically ! ! A45 A(13,21,22) 110.6489 calculate D2E/DX2 analytically ! ! A46 A(13,21,23) 106.8419 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.0739 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 108.7761 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.7561 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,4) -8.417 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,8) 172.1323 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,2) 8.4065 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,9) -172.1341 calculate D2E/DX2 analytically ! ! D5 D(3,2,4,5) 0.0363 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,6) 156.2312 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,13) -102.8622 calculate D2E/DX2 analytically ! ! D8 D(7,2,4,5) -156.2126 calculate D2E/DX2 analytically ! ! D9 D(7,2,4,6) -0.0178 calculate D2E/DX2 analytically ! ! D10 D(7,2,4,13) 100.8888 calculate D2E/DX2 analytically ! ! D11 D(10,2,4,5) 102.9025 calculate D2E/DX2 analytically ! ! D12 D(10,2,4,6) -100.9027 calculate D2E/DX2 analytically ! ! D13 D(10,2,4,13) 0.0039 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,1) -163.0702 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,9) 17.537 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,1) -5.0066 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,9) 175.6006 calculate D2E/DX2 analytically ! ! D18 D(10,2,7,1) 105.1417 calculate D2E/DX2 analytically ! ! D19 D(10,2,7,9) -74.251 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,11) -174.9601 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,14) -53.7627 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,18) 63.8714 calculate D2E/DX2 analytically ! ! D23 D(4,2,10,11) 56.2266 calculate D2E/DX2 analytically ! ! D24 D(4,2,10,14) 177.424 calculate D2E/DX2 analytically ! ! D25 D(4,2,10,18) -64.942 calculate D2E/DX2 analytically ! ! D26 D(7,2,10,11) -54.4212 calculate D2E/DX2 analytically ! ! D27 D(7,2,10,14) 66.7762 calculate D2E/DX2 analytically ! ! D28 D(7,2,10,18) -175.5898 calculate D2E/DX2 analytically ! ! D29 D(2,4,6,1) 5.0363 calculate D2E/DX2 analytically ! ! D30 D(2,4,6,8) -175.5805 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,1) 163.0476 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,8) -17.5693 calculate D2E/DX2 analytically ! ! D33 D(13,4,6,1) -105.1447 calculate D2E/DX2 analytically ! ! D34 D(13,4,6,8) 74.2384 calculate D2E/DX2 analytically ! ! D35 D(2,4,13,12) -56.2343 calculate D2E/DX2 analytically ! ! D36 D(2,4,13,17) -177.4294 calculate D2E/DX2 analytically ! ! D37 D(2,4,13,21) 64.937 calculate D2E/DX2 analytically ! ! D38 D(5,4,13,12) 174.9539 calculate D2E/DX2 analytically ! ! D39 D(5,4,13,17) 53.7589 calculate D2E/DX2 analytically ! ! D40 D(5,4,13,21) -63.8748 calculate D2E/DX2 analytically ! ! D41 D(6,4,13,12) 54.4166 calculate D2E/DX2 analytically ! ! D42 D(6,4,13,17) -66.7784 calculate D2E/DX2 analytically ! ! D43 D(6,4,13,21) 175.5879 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,12) -64.7981 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,15) 100.7803 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,12) -169.0579 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,15) -3.4795 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,12) 34.3944 calculate D2E/DX2 analytically ! ! D49 D(18,10,11,15) -160.0272 calculate D2E/DX2 analytically ! ! D50 D(2,10,18,19) -55.768 calculate D2E/DX2 analytically ! ! D51 D(2,10,18,20) -171.6125 calculate D2E/DX2 analytically ! ! D52 D(2,10,18,21) 69.1054 calculate D2E/DX2 analytically ! ! D53 D(11,10,18,19) -157.2412 calculate D2E/DX2 analytically ! ! D54 D(11,10,18,20) 86.9142 calculate D2E/DX2 analytically ! ! D55 D(11,10,18,21) -32.3679 calculate D2E/DX2 analytically ! ! D56 D(14,10,18,19) 45.6301 calculate D2E/DX2 analytically ! ! D57 D(14,10,18,20) -70.2144 calculate D2E/DX2 analytically ! ! D58 D(14,10,18,21) 170.5035 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 0.0158 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,16) 165.6618 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) -165.6397 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) 0.0063 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,4) 64.8123 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) 169.0737 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,21) -34.4188 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,4) -100.7566 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) 3.5048 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,21) 160.0123 calculate D2E/DX2 analytically ! ! D69 D(4,13,21,18) -69.1374 calculate D2E/DX2 analytically ! ! D70 D(4,13,21,22) 55.7314 calculate D2E/DX2 analytically ! ! D71 D(4,13,21,23) 171.5788 calculate D2E/DX2 analytically ! ! D72 D(12,13,21,18) 32.3781 calculate D2E/DX2 analytically ! ! D73 D(12,13,21,22) 157.247 calculate D2E/DX2 analytically ! ! D74 D(12,13,21,23) -86.9057 calculate D2E/DX2 analytically ! ! D75 D(17,13,21,18) -170.5331 calculate D2E/DX2 analytically ! ! D76 D(17,13,21,22) -45.6643 calculate D2E/DX2 analytically ! ! D77 D(17,13,21,23) 70.1831 calculate D2E/DX2 analytically ! ! D78 D(10,18,21,13) -0.0026 calculate D2E/DX2 analytically ! ! D79 D(10,18,21,22) -124.638 calculate D2E/DX2 analytically ! ! D80 D(10,18,21,23) 118.147 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,13) 124.6373 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0019 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -117.2131 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,13) -118.1495 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 117.2151 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.896527 -0.043382 -0.525808 2 6 0 -0.300011 0.663036 0.969034 3 1 0 0.064959 1.301214 1.739687 4 6 0 -0.260697 -0.706413 0.946235 5 1 0 0.140585 -1.347738 1.695958 6 6 0 -1.333388 -1.184205 0.044092 7 6 0 -1.398808 1.108397 0.082019 8 8 0 -1.708479 -2.284210 -0.219606 9 8 0 -1.836387 2.193242 -0.145722 10 6 0 1.317907 1.407034 -0.375917 11 6 0 0.931213 0.752163 -1.516322 12 6 0 0.970832 -0.643257 -1.539066 13 6 0 1.394819 -1.311919 -0.420047 14 1 0 1.125019 2.459734 -0.285703 15 1 0 0.393294 1.277636 -2.280592 16 1 0 0.462967 -1.173234 -2.320592 17 1 0 1.262213 -2.376284 -0.364556 18 6 0 2.434035 0.844221 0.484811 19 1 0 2.358109 1.214787 1.498187 20 1 0 3.365656 1.226552 0.080954 21 6 0 2.478191 -0.715123 0.459492 22 1 0 2.424248 -1.122046 1.460256 23 1 0 3.429566 -1.030851 0.044308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298356 0.000000 3 H 3.284484 1.065073 0.000000 4 C 2.298360 1.370202 2.183159 0.000000 5 H 3.284419 2.183061 2.650392 1.065087 0.000000 6 C 1.394054 2.309910 3.317789 1.480815 2.219910 7 C 1.394193 1.480708 2.219832 2.309913 3.317699 8 O 2.269456 3.476047 4.454119 2.438176 2.822304 9 O 2.269487 2.438168 2.822339 3.476085 4.454070 10 C 3.529697 2.231610 2.461069 2.950718 3.642461 11 C 3.100020 2.775040 3.413715 3.100368 3.918343 12 C 3.099724 3.100324 3.918137 2.774414 3.413353 13 C 3.528927 2.949989 3.641626 2.230268 2.460053 14 H 3.931027 2.614038 2.562830 3.669109 4.403740 15 H 3.172954 3.379123 4.033733 3.844030 4.771729 16 H 3.172543 3.843912 4.771496 3.378427 4.033243 17 H 3.930149 3.668306 4.402869 2.612642 2.561576 18 C 4.534639 2.782500 2.719574 3.143081 3.395802 19 H 4.876625 2.765869 2.307451 3.294512 3.394563 20 H 5.447151 3.813574 3.694803 4.199464 4.431284 21 C 4.534337 3.142827 3.395321 2.781816 2.719090 22 H 4.876172 3.293843 3.393600 2.765122 2.306861 23 H 5.446778 4.199299 4.430961 3.812712 3.694016 6 7 8 9 10 6 C 0.000000 7 C 2.293849 0.000000 8 O 1.191738 3.420038 0.000000 9 O 3.419968 1.191734 4.479888 0.000000 10 C 3.730991 2.771179 4.775848 3.258940 0.000000 11 C 3.363455 2.847910 4.227175 3.408058 1.370734 12 C 2.847533 3.363242 3.407698 4.227010 2.382660 13 C 2.770352 3.730194 3.258218 4.775154 2.720398 14 H 4.408040 2.886352 5.526127 2.976665 1.074021 15 H 3.800822 2.970219 4.620808 3.219858 2.121188 16 H 2.969637 3.800603 3.219253 4.620633 3.342224 17 H 2.885341 4.407206 2.975651 5.525376 3.783745 18 C 4.301421 3.862993 5.238674 4.522603 1.517680 19 H 4.636454 4.016376 5.633022 4.610164 2.152033 20 H 5.281488 4.765928 6.177590 5.295953 2.105844 21 C 3.862736 4.301027 4.522324 5.238364 2.558851 22 H 4.016119 4.635749 4.609988 5.632345 3.315383 23 H 4.765422 5.281193 5.295287 6.177471 3.252533 11 12 13 14 15 11 C 0.000000 12 C 1.396167 0.000000 13 C 2.382684 1.370794 0.000000 14 H 2.113713 3.350111 3.783676 0.000000 15 H 1.072188 2.138514 3.342226 2.431534 0.000000 16 H 2.138518 1.072187 2.121238 4.216342 2.452187 17 H 3.350121 2.113708 1.074029 4.838606 4.216319 18 C 2.504293 2.906825 2.558842 2.217453 3.464091 19 H 3.367094 3.821227 3.315387 2.500534 4.259533 20 H 2.950059 3.443229 3.252542 2.583724 3.796635 21 C 2.906873 2.504303 1.517712 3.530737 3.978184 22 H 3.821234 3.367133 2.152048 4.191123 4.886429 23 H 3.443323 2.950030 2.105901 4.195715 4.466902 16 17 18 19 20 16 H 0.000000 17 H 2.431501 0.000000 18 C 3.978130 3.530756 0.000000 19 H 4.886439 4.191252 1.081673 0.000000 20 H 4.466765 4.195638 1.084986 1.738919 0.000000 21 C 3.464081 2.217457 1.560174 2.194962 2.168176 22 H 4.259583 2.500675 2.194947 2.338077 2.881777 23 H 3.796542 2.583559 2.168183 2.881783 2.258604 21 22 23 21 C 0.000000 22 H 1.081676 0.000000 23 H 1.084977 1.738933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002526 0.000349 0.352057 2 6 0 0.345270 0.685021 -1.085708 3 1 0 -0.059118 1.324995 -1.834898 4 6 0 0.345316 -0.685181 -1.085358 5 1 0 -0.058620 -1.325397 -1.834603 6 6 0 1.456031 -1.146686 -0.221564 7 6 0 1.455565 1.147163 -0.221898 8 8 0 1.869317 -2.239638 0.012725 9 8 0 1.868556 2.240250 0.012257 10 6 0 -1.254544 1.360114 0.316052 11 6 0 -0.817575 0.698023 1.433909 12 6 0 -0.817102 -0.698144 1.433766 13 6 0 -1.253342 -1.360284 0.315579 14 1 0 -1.094086 2.419256 0.238634 15 1 0 -0.273429 1.226136 2.191925 16 1 0 -0.272684 -1.226051 2.191730 17 1 0 -1.092334 -2.419350 0.238167 18 6 0 -2.378098 0.779656 -0.523024 19 1 0 -2.341210 1.168802 -1.531597 20 1 0 -3.308418 1.128407 -0.087050 21 6 0 -2.377455 -0.780518 -0.523284 22 1 0 -2.340212 -1.169274 -1.531998 23 1 0 -3.307474 -1.130197 -0.087434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366272 0.8949698 0.6725069 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 824.6819471902 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\endo_OST2_3.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) = -605.610368177 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -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= 2.92D-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= 8.87D-07 3.12D-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= 9.68D-11 2.28D-06. 3 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= 4.15D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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= 8.50D-02 6.32D-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= 3.72D-03 2.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-08 1.98D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-10 1.90D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.23D-13 1.34D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 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 -20.46632 -20.46587 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11698 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55916 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46607 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31403 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41333 0.42257 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57576 0.64967 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84615 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94053 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99866 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05229 1.09011 1.09030 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20259 1.23270 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27708 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35602 1.36656 1.38069 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45459 1.49112 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62064 1.69682 1.73428 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91084 1.91430 1.94424 Alpha virt. eigenvalues -- 1.94517 1.99511 2.03819 2.04684 2.09433 Alpha virt. eigenvalues -- 2.14133 2.16332 2.42468 2.46507 2.52187 Alpha virt. eigenvalues -- 2.61845 3.24360 3.57052 3.76553 3.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.630485 -0.106645 0.001388 -0.106667 0.001387 0.189937 2 C -0.106645 6.011147 0.388046 0.177656 -0.024393 -0.071508 3 H 0.001388 0.388046 0.374431 -0.024384 -0.000081 0.002091 4 C -0.106667 0.177656 -0.024384 6.011513 0.388039 0.140771 5 H 0.001387 -0.024393 -0.000081 0.388039 0.374436 -0.022223 6 C 0.189937 -0.071508 0.002091 0.140771 -0.022223 4.384234 7 C 0.189919 0.140813 -0.022236 -0.071523 0.002091 -0.082749 8 O -0.045231 0.003746 -0.000002 -0.083332 -0.000964 0.576621 9 O -0.045230 -0.083326 -0.000966 0.003746 -0.000002 -0.001265 10 C -0.000998 0.047464 -0.009040 -0.020812 0.000754 0.001840 11 C 0.002768 -0.016610 0.000213 -0.030390 0.000050 0.002645 12 C 0.002782 -0.030429 0.000050 -0.016700 0.000214 -0.021896 13 C -0.001001 -0.020895 0.000754 0.047407 -0.009089 -0.016371 14 H 0.000036 -0.011937 -0.000102 0.000591 -0.000007 -0.000045 15 H -0.000207 0.000985 -0.000006 -0.000164 0.000000 0.000058 16 H -0.000208 -0.000164 0.000000 0.000985 -0.000006 0.000660 17 H 0.000036 0.000595 -0.000008 -0.011984 -0.000103 0.001458 18 C -0.000012 -0.031900 -0.001198 -0.005427 -0.000225 -0.000004 19 H 0.000000 -0.003351 0.002413 0.001096 -0.000145 0.000000 20 H 0.000000 0.001582 0.000018 0.000032 0.000008 0.000002 21 C -0.000012 -0.005446 -0.000225 -0.031995 -0.001206 0.000392 22 H 0.000000 0.001098 -0.000145 -0.003357 0.002419 0.000055 23 H 0.000000 0.000032 0.000008 0.001585 0.000019 -0.000021 7 8 9 10 11 12 1 O 0.189919 -0.045231 -0.045230 -0.000998 0.002768 0.002782 2 C 0.140813 0.003746 -0.083326 0.047464 -0.016610 -0.030429 3 H -0.022236 -0.000002 -0.000966 -0.009040 0.000213 0.000050 4 C -0.071523 -0.083332 0.003746 -0.020812 -0.030390 -0.016700 5 H 0.002091 -0.000964 -0.000002 0.000754 0.000050 0.000214 6 C -0.082749 0.576621 -0.001265 0.001840 0.002645 -0.021896 7 C 4.384257 -0.001264 0.576648 -0.016283 -0.021864 0.002640 8 O -0.001264 8.142074 -0.000001 0.000004 0.000119 -0.001948 9 O 0.576648 -0.000001 8.142060 -0.001872 -0.001945 0.000119 10 C -0.016283 0.000004 -0.001872 5.483014 0.439898 -0.108409 11 C -0.021864 0.000119 -0.001945 0.439898 5.308944 0.407302 12 C 0.002640 -0.001948 0.000119 -0.108409 0.407302 5.308973 13 C 0.001845 -0.001871 0.000004 -0.041158 -0.108423 0.439826 14 H 0.001454 0.000000 0.002102 0.395525 -0.037537 0.003347 15 H 0.000658 0.000000 0.000294 -0.035670 0.401367 -0.032206 16 H 0.000058 0.000295 0.000000 0.002504 -0.032207 0.401367 17 H -0.000045 0.002110 0.000000 0.000054 0.003349 -0.037540 18 C 0.000388 0.000000 0.000014 0.266996 -0.103337 0.010140 19 H 0.000054 0.000000 0.000001 -0.046015 0.003979 -0.000346 20 H -0.000021 0.000000 0.000000 -0.051858 -0.001001 0.000042 21 C -0.000004 0.000014 0.000000 -0.062003 0.010147 -0.103334 22 H 0.000000 0.000001 0.000000 0.002998 -0.000346 0.003982 23 H 0.000002 0.000000 0.000000 0.003449 0.000042 -0.001001 13 14 15 16 17 18 1 O -0.001001 0.000036 -0.000207 -0.000208 0.000036 -0.000012 2 C -0.020895 -0.011937 0.000985 -0.000164 0.000595 -0.031900 3 H 0.000754 -0.000102 -0.000006 0.000000 -0.000008 -0.001198 4 C 0.047407 0.000591 -0.000164 0.000985 -0.011984 -0.005427 5 H -0.009089 -0.000007 0.000000 -0.000006 -0.000103 -0.000225 6 C -0.016371 -0.000045 0.000058 0.000660 0.001458 -0.000004 7 C 0.001845 0.001454 0.000658 0.000058 -0.000045 0.000388 8 O -0.001871 0.000000 0.000000 0.000295 0.002110 0.000000 9 O 0.000004 0.002102 0.000294 0.000000 0.000000 0.000014 10 C -0.041158 0.395525 -0.035670 0.002504 0.000054 0.266996 11 C -0.108423 -0.037537 0.401367 -0.032207 0.003349 -0.103337 12 C 0.439826 0.003347 -0.032206 0.401367 -0.037540 0.010140 13 C 5.483730 0.000054 0.002503 -0.035673 0.395515 -0.062010 14 H 0.000054 0.412462 -0.001859 -0.000031 0.000001 -0.031457 15 H 0.002503 -0.001859 0.395685 -0.001394 -0.000031 0.001770 16 H -0.035673 -0.000031 -0.001394 0.395681 -0.001859 0.000025 17 H 0.395515 0.000001 -0.000031 -0.001859 0.412484 0.002133 18 C -0.062010 -0.031457 0.001770 0.000025 0.002133 5.441425 19 H 0.002998 -0.000994 -0.000021 0.000001 -0.000045 0.387063 20 H 0.003449 -0.001019 -0.000041 -0.000005 -0.000017 0.396784 21 C 0.266986 0.002133 0.000025 0.001771 -0.031455 0.231159 22 H -0.046029 -0.000045 0.000001 -0.000021 -0.000991 -0.037074 23 H -0.051840 -0.000017 -0.000005 -0.000041 -0.001021 -0.042558 19 20 21 22 23 1 O 0.000000 0.000000 -0.000012 0.000000 0.000000 2 C -0.003351 0.001582 -0.005446 0.001098 0.000032 3 H 0.002413 0.000018 -0.000225 -0.000145 0.000008 4 C 0.001096 0.000032 -0.031995 -0.003357 0.001585 5 H -0.000145 0.000008 -0.001206 0.002419 0.000019 6 C 0.000000 0.000002 0.000392 0.000055 -0.000021 7 C 0.000054 -0.000021 -0.000004 0.000000 0.000002 8 O 0.000000 0.000000 0.000014 0.000001 0.000000 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.046015 -0.051858 -0.062003 0.002998 0.003449 11 C 0.003979 -0.001001 0.010147 -0.000346 0.000042 12 C -0.000346 0.000042 -0.103334 0.003982 -0.001001 13 C 0.002998 0.003449 0.266986 -0.046029 -0.051840 14 H -0.000994 -0.001019 0.002133 -0.000045 -0.000017 15 H -0.000021 -0.000041 0.000025 0.000001 -0.000005 16 H 0.000001 -0.000005 0.001771 -0.000021 -0.000041 17 H -0.000045 -0.000017 -0.031455 -0.000991 -0.001021 18 C 0.387063 0.396784 0.231159 -0.037074 -0.042558 19 H 0.495905 -0.026087 -0.037065 -0.004338 0.002062 20 H -0.026087 0.473372 -0.042563 0.002063 -0.005571 21 C -0.037065 -0.042563 5.441373 0.387067 0.396800 22 H -0.004338 0.002063 0.387067 0.495946 -0.026087 23 H 0.002062 -0.005571 0.396800 -0.026087 0.473343 Mulliken charges: 1 1 O -0.712527 2 C -0.366561 3 H 0.288982 4 C -0.366685 5 H 0.289030 6 C 0.915321 7 C 0.915162 8 O -0.590371 9 O -0.590380 10 C -0.250381 11 C -0.227165 12 C -0.226974 13 C -0.250712 14 H 0.267346 15 H 0.268256 16 H 0.268262 17 H 0.267364 18 C -0.422695 19 H 0.222836 20 H 0.250828 21 C -0.422558 22 H 0.222806 23 H 0.250820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712527 2 C -0.077580 4 C -0.077656 6 C 0.915321 7 C 0.915162 8 O -0.590371 9 O -0.590380 10 C 0.016965 11 C 0.041092 12 C 0.041288 13 C 0.016652 18 C 0.050968 21 C 0.051067 APT charges: 1 1 O -0.864711 2 C -0.116137 3 H 0.073818 4 C -0.114920 5 H 0.073736 6 C 1.195064 7 C 1.195369 8 O -0.769265 9 O -0.769374 10 C -0.004260 11 C -0.135291 12 C -0.134894 13 C -0.005201 14 H 0.038470 15 H 0.078231 16 H 0.078246 17 H 0.038582 18 C 0.079704 19 H -0.005760 20 H -0.002761 21 C 0.079929 22 H -0.005803 23 H -0.002771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.864711 2 C -0.042318 4 C -0.041185 6 C 1.195064 7 C 1.195369 8 O -0.769265 9 O -0.769374 10 C 0.034210 11 C -0.057059 12 C -0.056648 13 C 0.033381 18 C 0.071183 21 C 0.071354 Electronic spatial extent (au): = 1863.6072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3211 Y= -0.0014 Z= -2.2650 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1159 YY= -85.0854 ZZ= -71.4843 XY= -0.0029 XZ= -0.4983 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5541 YY= -4.5235 ZZ= 9.0776 XY= -0.0029 XZ= -0.4983 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1295 YYY= -0.0107 ZZZ= 0.4078 XYY= -31.8159 XXY= 0.0104 XXZ= -12.6539 XZZ= 9.4476 YZZ= 0.0016 YYZ= -2.8812 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7286 YYYY= -860.8755 ZZZZ= -368.3751 XXXY= 0.0216 XXXZ= -4.7115 YYYX= -0.0325 YYYZ= 0.0166 ZZZX= 24.6940 ZZZY= -0.0001 XXYY= -394.5665 XXZZ= -276.8426 YYZZ= -179.7768 XXYZ= 0.0025 YYXZ= 2.3151 ZZXY= -0.0063 N-N= 8.246819471902D+02 E-N=-3.066515423974D+03 KE= 6.044486966344D+02 Exact polarizability: 93.874 -0.003 108.793 0.027 -0.005 82.187 Approx polarizability: 81.090 -0.004 119.004 -0.671 -0.009 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 --- -643.5927 -0.9658 -0.0007 0.0001 0.0003 0.8385 Low frequencies --- 1.4394 64.9960 142.0304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7043824 27.4492990 8.8847987 Diagonal vibrational hyperpolarizability: -242.4762862 -0.0774136 9.3940438 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 -- -643.5927 64.9960 142.0304 Red. masses -- 7.6025 4.1867 7.2208 Frc consts -- 1.8554 0.0104 0.0858 IR Inten -- 36.5179 2.2394 0.6314 Raman Activ -- 83.6870 0.7501 2.3546 Depolar (P) -- 0.5922 0.7500 0.7500 Depolar (U) -- 0.7438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.03 0.00 0.07 0.00 0.00 0.03 0.00 2 6 0.26 -0.11 -0.25 -0.02 -0.06 -0.03 0.02 0.17 0.04 3 1 -0.21 0.04 0.15 -0.07 -0.11 -0.04 0.02 0.23 0.09 4 6 0.26 0.11 -0.25 0.02 -0.06 0.03 -0.02 0.17 -0.04 5 1 -0.21 -0.04 0.15 0.07 -0.11 0.04 -0.02 0.23 -0.08 6 6 0.02 0.01 0.00 0.02 0.02 0.09 -0.11 0.08 0.03 7 6 0.02 -0.01 0.00 -0.02 0.02 -0.09 0.12 0.08 -0.03 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 -0.07 0.07 11 6 -0.01 0.09 -0.05 0.06 -0.15 0.05 -0.07 -0.09 0.04 12 6 -0.01 -0.09 -0.05 -0.06 -0.15 -0.05 0.07 -0.09 -0.04 13 6 -0.25 -0.10 0.27 -0.08 -0.03 -0.12 0.12 -0.06 -0.07 14 1 -0.11 0.06 0.11 0.16 -0.04 0.19 -0.26 -0.04 0.15 15 1 0.21 0.00 -0.14 0.11 -0.26 0.09 -0.15 -0.08 0.09 16 1 0.21 0.00 -0.14 -0.11 -0.26 -0.09 0.15 -0.08 -0.09 17 1 -0.11 -0.06 0.11 -0.16 -0.04 -0.19 0.26 -0.04 -0.15 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 0.05 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 0.12 -0.01 0.01 0.09 0.28 -0.19 -0.08 -0.16 0.03 23 1 -0.07 0.03 -0.14 -0.05 0.04 -0.28 0.07 -0.14 0.14 4 5 6 A A A Frequencies -- 152.5027 191.7111 200.5538 Red. masses -- 6.9924 14.8700 2.2419 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0903 1.0141 0.8968 Raman Activ -- 0.7459 0.2305 0.6883 Depolar (P) -- 0.2360 0.3743 0.7500 Depolar (U) -- 0.3818 0.5448 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.17 0.00 -0.06 -0.55 0.00 0.55 0.00 0.04 0.00 2 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 0.01 3 1 -0.06 -0.01 0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 4 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 5 1 -0.06 0.01 0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 6 6 0.11 0.01 -0.01 -0.09 0.01 0.05 0.00 0.03 0.00 7 6 0.11 -0.01 -0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 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 -0.25 0.00 0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 12 6 -0.25 0.00 0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 13 6 -0.14 -0.01 0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 14 1 -0.16 0.01 0.09 0.00 0.01 0.00 0.12 -0.05 0.03 15 1 -0.35 0.00 0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 16 1 -0.35 0.00 0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 17 1 -0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 -0.05 -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 -0.14 -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 0.06 0.00 -0.06 -0.02 0.00 0.03 -0.39 -0.15 0.18 23 1 -0.10 0.00 -0.17 0.02 0.00 0.06 -0.11 0.25 0.37 7 8 9 A A A Frequencies -- 260.7070 263.0033 405.2148 Red. masses -- 3.6164 3.9815 3.3769 Frc consts -- 0.1448 0.1623 0.3267 IR Inten -- 1.0030 4.2643 0.7842 Raman Activ -- 1.6008 4.9919 11.9978 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.04 0.00 0.06 0.00 0.02 0.05 0.00 0.02 2 6 -0.03 0.07 0.05 0.04 0.01 0.02 -0.09 -0.01 0.16 3 1 0.03 0.08 0.02 0.08 -0.01 -0.01 -0.11 0.00 0.18 4 6 0.03 0.07 -0.05 0.04 -0.01 0.03 -0.09 0.01 0.16 5 1 -0.03 0.08 -0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 6 6 -0.04 0.05 -0.03 0.06 0.00 0.04 -0.03 0.00 0.05 7 6 0.04 0.05 0.03 0.06 0.00 0.04 -0.03 0.00 0.05 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 -0.09 0.00 -0.10 -0.10 0.02 0.05 11 6 0.11 -0.01 -0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 12 6 -0.11 -0.01 0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 13 6 -0.19 -0.09 0.16 -0.08 0.00 -0.10 -0.10 -0.02 0.05 14 1 0.21 -0.10 -0.24 -0.11 0.00 -0.12 -0.17 0.03 0.09 15 1 0.21 -0.01 -0.15 0.18 0.00 -0.24 0.34 0.01 -0.21 16 1 -0.20 -0.01 0.14 0.18 0.00 -0.24 0.34 -0.01 -0.21 17 1 -0.22 -0.10 0.23 -0.10 0.00 -0.12 -0.17 -0.03 0.09 18 6 0.00 -0.08 0.06 -0.23 0.00 0.09 0.03 -0.01 -0.11 19 1 -0.26 -0.01 0.07 -0.39 0.00 0.08 0.22 -0.01 -0.10 20 1 0.11 -0.11 0.33 -0.15 0.01 0.25 -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 0.25 -0.01 -0.07 -0.40 0.00 0.08 0.22 0.01 -0.10 23 1 -0.11 -0.11 -0.32 -0.14 -0.01 0.26 -0.06 -0.01 -0.30 10 11 12 A A A Frequencies -- 438.4282 492.1779 594.3382 Red. masses -- 9.3339 6.0678 5.4992 Frc consts -- 1.0571 0.8660 1.1445 IR Inten -- 13.0784 1.9535 1.4408 Raman Activ -- 1.2381 9.6678 2.2526 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 8 -0.21 0.00 -0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 2 6 -0.18 0.03 -0.08 -0.22 0.04 0.30 0.05 0.06 0.05 3 1 -0.27 -0.01 -0.07 -0.19 0.20 0.41 0.09 0.16 0.11 4 6 -0.18 -0.03 -0.09 0.22 0.04 -0.30 -0.05 0.06 -0.05 5 1 -0.27 0.01 -0.07 0.19 0.20 -0.41 -0.09 0.16 -0.11 6 6 -0.08 0.01 -0.09 0.12 -0.07 -0.16 -0.02 -0.05 -0.03 7 6 -0.08 -0.02 -0.09 -0.12 -0.07 0.16 0.02 -0.05 0.03 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 0.06 0.00 0.02 -0.07 0.01 0.00 0.06 0.18 0.18 12 6 0.06 0.00 0.02 0.07 0.01 0.00 -0.06 0.18 -0.18 13 6 -0.04 0.00 0.07 0.00 0.01 0.05 -0.11 0.06 -0.12 14 1 -0.12 0.02 0.12 0.00 0.02 0.00 -0.08 0.08 -0.07 15 1 0.09 0.01 -0.01 -0.15 0.06 0.02 0.00 0.04 0.31 16 1 0.09 -0.01 -0.01 0.15 0.06 -0.02 0.00 0.04 -0.31 17 1 -0.12 -0.02 0.12 0.00 0.02 0.00 0.08 0.08 0.07 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 0.20 -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 0.20 0.00 -0.06 0.05 0.06 0.03 -0.20 -0.15 -0.13 23 1 -0.02 0.00 -0.21 0.03 0.07 0.01 -0.18 -0.13 -0.08 13 14 15 A A A Frequencies -- 618.4533 636.1713 649.6231 Red. masses -- 2.7262 5.6514 4.4137 Frc consts -- 0.6143 1.3476 1.0974 IR Inten -- 0.1348 0.0795 5.3542 Raman Activ -- 3.7696 13.8064 2.0726 Depolar (P) -- 0.7500 0.2679 0.7499 Depolar (U) -- 0.8571 0.4226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.10 0.00 2 6 0.05 0.04 0.03 -0.06 -0.02 0.06 0.19 0.12 -0.01 3 1 0.05 0.14 0.11 -0.15 0.01 0.14 0.38 0.28 0.03 4 6 -0.05 0.04 -0.03 -0.06 0.02 0.06 -0.19 0.12 0.01 5 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 -0.38 0.28 -0.03 6 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 -0.15 -0.09 -0.04 7 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 0.15 -0.09 0.04 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 0.20 -0.02 -0.10 -0.11 0.03 -0.20 -0.12 -0.06 -0.02 12 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 0.12 -0.06 0.02 13 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 -0.01 -0.04 0.08 14 1 -0.03 0.02 0.02 0.17 0.27 -0.05 0.02 -0.03 0.03 15 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 -0.25 0.01 0.02 16 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 0.25 0.02 -0.02 17 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 -0.02 -0.03 -0.03 18 6 -0.04 -0.01 -0.01 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 -0.14 -0.05 0.02 -0.09 0.02 0.08 0.19 0.07 0.02 23 1 0.13 -0.02 0.21 0.15 0.11 0.22 -0.02 0.02 -0.14 16 17 18 A A A Frequencies -- 684.5838 799.7609 816.0479 Red. masses -- 10.3706 8.4716 3.2294 Frc consts -- 2.8636 3.1925 1.2671 IR Inten -- 2.7227 15.0961 59.4410 Raman Activ -- 11.0797 0.5325 2.4661 Depolar (P) -- 0.1367 0.7499 0.3550 Depolar (U) -- 0.2405 0.8571 0.5240 Atom AN X Y Z X Y Z X Y Z 1 8 0.23 0.00 0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 2 6 0.00 -0.05 -0.05 -0.13 0.36 -0.14 0.04 0.01 -0.05 3 1 0.21 0.22 0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 4 6 0.00 0.05 -0.05 0.13 0.36 0.14 0.04 -0.01 -0.04 5 1 0.21 -0.22 0.07 0.03 0.31 0.24 0.42 0.03 -0.29 6 6 -0.04 0.35 0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 7 6 -0.04 -0.35 0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 8 8 -0.11 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 0.00 0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 12 6 0.02 0.00 0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 13 6 0.02 0.11 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 14 1 0.11 -0.14 -0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 15 1 0.05 0.07 -0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 16 1 0.05 -0.07 -0.01 -0.03 -0.03 0.03 -0.22 -0.04 0.14 17 1 0.11 0.14 -0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 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 -0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 23 1 -0.01 -0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 19 20 21 A A A Frequencies -- 832.0628 844.5739 862.1298 Red. masses -- 1.4307 7.7672 3.5171 Frc consts -- 0.5836 3.2643 1.5402 IR Inten -- 20.7614 0.2434 2.7123 Raman Activ -- 8.0263 13.4927 19.8587 Depolar (P) -- 0.2254 0.7500 0.0035 Depolar (U) -- 0.3679 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.05 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.02 0.03 -0.01 0.15 0.02 -0.19 0.00 0.02 -0.01 3 1 0.16 0.01 -0.12 0.33 0.05 -0.27 0.23 -0.03 -0.18 4 6 -0.02 -0.03 -0.01 -0.15 0.02 0.19 0.00 -0.02 -0.01 5 1 0.16 -0.01 -0.12 -0.33 0.05 0.27 0.23 0.03 -0.18 6 6 0.06 0.02 -0.06 0.34 0.04 -0.32 0.00 0.00 0.01 7 6 0.06 -0.02 -0.06 -0.34 0.04 0.32 0.00 0.00 0.00 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 0.05 -0.02 -0.03 0.00 -0.02 -0.02 0.04 0.00 0.07 12 6 0.05 0.02 -0.03 0.00 -0.02 0.02 0.04 0.00 0.07 13 6 -0.01 -0.05 0.01 -0.01 -0.01 0.01 0.08 -0.16 0.06 14 1 -0.41 0.13 0.29 0.01 -0.01 -0.01 0.31 0.14 0.13 15 1 -0.35 0.02 0.22 -0.04 0.00 0.00 0.08 -0.09 0.11 16 1 -0.35 -0.02 0.22 0.05 0.00 0.00 0.08 0.09 0.11 17 1 -0.41 -0.13 0.29 0.00 -0.01 0.00 0.31 -0.14 0.13 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 0.04 0.00 0.04 0.02 -0.01 -0.02 -0.16 -0.11 23 1 0.00 0.00 -0.01 -0.07 0.01 -0.08 -0.18 -0.21 -0.16 22 23 24 A A A Frequencies -- 886.8772 932.1416 952.9020 Red. masses -- 1.2233 7.8992 1.7337 Frc consts -- 0.5669 4.0439 0.9275 IR Inten -- 24.0714 1.4361 7.0907 Raman Activ -- 5.7783 5.1561 3.1579 Depolar (P) -- 0.6540 0.6499 0.7500 Depolar (U) -- 0.7908 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.31 0.00 0.26 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.29 0.02 -0.28 -0.01 -0.02 0.01 3 1 -0.21 0.03 0.15 -0.38 0.18 -0.13 -0.03 -0.02 0.02 4 6 0.00 0.01 0.00 -0.30 -0.02 -0.28 0.01 -0.02 -0.01 5 1 -0.21 -0.03 0.15 -0.38 -0.18 -0.13 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 -0.01 -0.07 0.09 -0.01 0.00 0.01 7 6 -0.01 0.00 0.01 -0.01 0.07 0.09 0.01 0.00 -0.01 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 0.03 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 12 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 13 6 0.01 0.01 0.01 0.01 0.00 0.00 0.03 0.02 0.02 14 1 -0.04 0.00 0.08 0.05 -0.01 -0.03 -0.48 0.11 0.29 15 1 -0.11 0.06 0.07 0.01 -0.01 0.00 -0.19 0.10 -0.05 16 1 -0.11 -0.06 0.07 0.01 0.01 0.00 0.19 0.10 0.05 17 1 -0.04 0.00 0.08 0.05 0.01 -0.03 0.48 0.11 -0.29 18 6 0.02 0.03 -0.08 0.01 0.00 0.01 0.13 0.00 0.04 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 -0.35 -0.33 0.02 0.09 0.07 -0.01 0.02 0.08 -0.06 23 1 0.10 0.24 0.31 -0.02 -0.04 -0.09 -0.21 0.04 -0.18 25 26 27 A A A Frequencies -- 960.9884 962.0181 1014.0184 Red. masses -- 2.3684 1.2660 7.5582 Frc consts -- 1.2887 0.6903 4.5789 IR Inten -- 0.6199 69.4622 95.6216 Raman Activ -- 3.0705 10.5347 0.2217 Depolar (P) -- 0.7493 0.4151 0.7500 Depolar (U) -- 0.8567 0.5867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 2 6 0.02 0.01 0.00 -0.04 0.02 0.00 0.15 -0.04 0.12 3 1 -0.03 0.06 0.07 0.37 -0.08 -0.32 0.26 0.27 0.34 4 6 -0.02 0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 -0.12 5 1 0.05 0.06 -0.09 0.37 0.08 -0.32 -0.26 0.27 -0.34 6 6 0.01 0.00 0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 7 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 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 -0.11 -0.16 0.00 -0.05 0.00 0.01 0.01 0.03 0.00 11 6 -0.04 0.06 0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 12 6 0.04 0.07 -0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 13 6 0.10 -0.16 0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 14 1 0.09 -0.22 -0.31 -0.04 0.00 0.02 0.05 0.03 0.03 15 1 0.13 0.20 -0.21 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 16 1 -0.11 0.20 0.20 0.32 0.06 -0.19 0.02 -0.02 0.01 17 1 -0.09 -0.22 0.31 -0.04 0.01 0.01 -0.05 0.03 -0.03 18 6 0.08 0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 19 1 0.26 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 -0.21 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 -0.27 0.20 -0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 23 1 -0.07 0.18 0.01 0.03 0.20 0.12 -0.01 -0.04 -0.04 28 29 30 A A A Frequencies -- 1072.5482 1073.5341 1105.5297 Red. masses -- 2.8700 1.5567 2.1435 Frc consts -- 1.9452 1.0570 1.5435 IR Inten -- 9.6688 16.0369 30.9821 Raman Activ -- 8.8585 8.9922 0.0225 Depolar (P) -- 0.2969 0.7500 0.7388 Depolar (U) -- 0.4578 0.8571 0.8498 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 2 6 0.01 0.01 -0.01 0.07 -0.01 -0.01 0.07 -0.02 0.00 3 1 -0.01 0.08 0.06 -0.38 0.15 0.39 -0.22 0.14 0.30 4 6 0.01 -0.01 -0.01 -0.07 -0.01 0.01 -0.07 -0.02 0.00 5 1 -0.02 -0.09 0.08 0.38 0.15 -0.39 0.22 0.14 -0.30 6 6 -0.01 0.00 0.01 0.05 0.03 0.04 0.04 0.03 0.04 7 6 0.00 0.00 0.01 -0.05 0.03 -0.04 -0.04 0.03 -0.04 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 -0.05 -0.12 -0.10 -0.05 -0.03 -0.03 0.13 0.05 0.04 12 6 -0.05 0.13 -0.10 0.05 -0.03 0.03 -0.13 0.05 -0.04 13 6 -0.01 0.14 0.02 0.01 0.06 -0.02 -0.01 -0.11 0.00 14 1 -0.04 -0.11 0.44 0.27 0.01 -0.09 -0.21 -0.07 0.08 15 1 -0.04 -0.13 -0.13 0.07 -0.03 -0.12 -0.32 0.11 0.32 16 1 -0.04 0.13 -0.13 -0.07 -0.03 0.12 0.33 0.11 -0.32 17 1 -0.04 0.11 0.44 -0.28 0.01 0.09 0.20 -0.07 -0.07 18 6 0.04 0.18 0.05 0.05 -0.02 -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 0.25 0.02 0.10 -0.06 0.12 -0.01 0.06 0.03 21 6 0.04 -0.18 0.05 -0.05 -0.03 0.02 0.06 0.04 0.07 22 1 0.19 -0.24 0.08 0.15 -0.03 0.03 0.10 0.06 0.07 23 1 0.05 -0.25 0.03 -0.10 -0.06 -0.12 0.01 0.06 -0.03 31 32 33 A A A Frequencies -- 1119.9406 1148.3909 1164.4208 Red. masses -- 1.3557 1.5186 1.4039 Frc consts -- 1.0018 1.1800 1.1215 IR Inten -- 5.4819 0.3521 18.3368 Raman Activ -- 1.4174 0.9230 18.1373 Depolar (P) -- 0.1767 0.7498 0.3008 Depolar (U) -- 0.3003 0.8570 0.4625 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 -0.04 2 6 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.07 -0.02 3 1 -0.04 0.27 0.21 0.17 0.01 -0.04 0.24 0.54 0.22 4 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.02 5 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 0.25 -0.54 0.22 6 6 0.00 0.00 0.02 0.02 0.02 0.02 0.05 0.02 0.03 7 6 0.00 0.00 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.03 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 -0.05 -0.01 0.03 -0.03 0.03 0.08 0.02 0.02 0.01 12 6 -0.05 0.01 0.03 0.03 0.03 -0.08 0.02 -0.02 0.01 13 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 -0.01 14 1 -0.30 0.11 0.29 -0.24 0.01 0.13 0.09 -0.03 -0.19 15 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 -0.09 0.10 0.04 16 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 -0.09 -0.10 0.04 17 1 -0.30 -0.11 0.29 0.24 0.01 -0.12 0.09 0.03 -0.20 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 0.00 21 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 0.02 -0.03 0.02 22 1 -0.08 0.12 -0.05 0.25 0.07 0.08 0.04 -0.07 0.03 23 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 -0.02 0.05 -0.01 34 35 36 A A A Frequencies -- 1167.2219 1181.8414 1186.0126 Red. masses -- 2.3998 1.8479 1.6199 Frc consts -- 1.9263 1.5207 1.3425 IR Inten -- 64.6619 1.5861 1.9321 Raman Activ -- 0.9691 9.8001 1.3213 Depolar (P) -- 0.7480 0.3937 0.7496 Depolar (U) -- 0.8559 0.5650 0.8569 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 -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 1 0.61 0.15 -0.01 -0.09 -0.09 -0.01 -0.19 0.08 0.18 4 6 -0.05 -0.05 -0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 5 1 -0.60 0.13 0.02 -0.09 0.10 -0.01 0.20 0.07 -0.19 6 6 0.10 0.09 0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 7 6 -0.10 0.09 -0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 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 0.00 -0.02 -0.03 0.00 0.11 0.07 -0.06 0.01 0.02 12 6 0.00 -0.02 0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 13 6 -0.01 0.03 0.01 -0.02 -0.01 -0.08 -0.09 -0.01 0.05 14 1 0.06 0.02 -0.05 -0.43 0.07 -0.11 -0.32 0.08 0.24 15 1 -0.11 -0.01 0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 16 1 0.11 -0.01 -0.04 0.07 -0.37 -0.15 -0.23 -0.03 0.16 17 1 -0.05 0.02 0.05 -0.42 -0.07 -0.11 0.33 0.08 -0.24 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 -0.14 -0.04 -0.04 0.06 -0.08 0.02 -0.23 -0.11 -0.04 23 1 0.07 0.01 0.08 0.09 -0.25 0.04 0.16 0.10 0.21 37 38 39 A A A Frequencies -- 1301.8098 1310.5198 1324.9154 Red. masses -- 1.2276 2.4325 1.4237 Frc consts -- 1.2258 2.4614 1.4725 IR Inten -- 1.7930 235.1916 84.1805 Raman Activ -- 12.0454 49.6341 2.6742 Depolar (P) -- 0.7500 0.2579 0.2462 Depolar (U) -- 0.8571 0.4101 0.3951 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.09 0.00 -0.08 -0.05 0.00 -0.05 2 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 -0.02 -0.02 -0.03 3 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 -0.14 -0.14 -0.06 4 6 0.01 0.00 0.00 -0.07 0.05 -0.03 -0.02 0.02 -0.03 5 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 -0.14 0.14 -0.06 6 6 0.00 0.00 0.00 0.14 0.08 0.12 0.08 0.04 0.08 7 6 0.00 0.00 0.00 0.14 -0.07 0.12 0.08 -0.04 0.08 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 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 -0.02 0.01 12 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 0.02 0.01 13 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 0.01 0.00 -0.01 14 1 0.29 -0.05 0.46 0.18 -0.02 0.31 -0.26 0.02 -0.29 15 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 0.09 -0.38 0.20 16 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 0.09 0.38 0.20 17 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 -0.26 -0.02 -0.29 18 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 19 1 -0.02 -0.03 -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 0.02 -0.04 0.02 -0.11 0.19 -0.08 0.14 -0.25 0.10 23 1 0.03 -0.09 0.00 0.05 -0.05 0.04 -0.02 -0.02 -0.03 40 41 42 A A A Frequencies -- 1381.9438 1411.6093 1430.0352 Red. masses -- 1.1093 1.7968 1.0827 Frc consts -- 1.2482 2.1095 1.3045 IR Inten -- 4.0249 17.9449 1.2363 Raman Activ -- 10.0225 39.6839 5.5585 Depolar (P) -- 0.6896 0.2821 0.7500 Depolar (U) -- 0.8163 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.01 0.01 3 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 -0.06 -0.04 4 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 0.01 -0.01 5 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 -0.06 0.04 6 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.03 -0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 11 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 0.01 0.00 0.01 12 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 -0.01 0.00 -0.01 13 6 -0.03 0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 14 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 0.03 -0.01 0.01 15 1 0.02 -0.16 0.09 -0.05 0.13 -0.10 0.00 0.03 -0.01 16 1 0.02 0.16 0.09 -0.05 -0.13 -0.10 0.00 0.03 0.01 17 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 -0.03 -0.01 -0.01 18 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 -0.03 0.00 0.04 19 1 -0.18 -0.22 -0.13 0.26 0.44 0.19 -0.13 -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 -0.06 0.09 -0.02 0.03 0.00 -0.04 22 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 0.14 -0.45 0.13 23 1 0.30 -0.43 0.23 0.12 -0.25 0.09 -0.18 0.45 -0.12 43 44 45 A A A Frequencies -- 1456.9917 1517.2795 1533.1963 Red. masses -- 1.6118 1.3734 1.4124 Frc consts -- 2.0159 1.8629 1.9562 IR Inten -- 0.0004 5.6809 2.7764 Raman Activ -- 0.5615 0.2048 0.5700 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 8 0.00 0.01 0.00 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 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 4 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 0.02 -0.02 0.00 6 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.06 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.06 0.01 13 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 0.08 14 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 0.25 -0.03 0.39 15 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 0.09 -0.42 0.26 16 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 -0.09 -0.42 -0.26 17 1 -0.02 0.00 0.00 0.09 -0.02 0.11 -0.25 -0.03 -0.39 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 -0.41 -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 0.03 -0.08 0.03 0.21 -0.40 0.15 0.03 -0.07 0.00 23 1 -0.02 0.03 -0.01 0.20 -0.40 0.14 0.03 -0.06 0.05 46 47 48 A A A Frequencies -- 1549.1404 1606.6273 1653.2235 Red. masses -- 2.4008 1.7334 1.1184 Frc consts -- 3.3947 2.6362 1.8010 IR Inten -- 40.8092 5.1493 7.5820 Raman Activ -- 84.5087 2.3502 19.2111 Depolar (P) -- 0.3087 0.7363 0.7500 Depolar (U) -- 0.4718 0.8481 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 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 1 -0.32 -0.15 -0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 4 6 0.04 -0.19 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 5 1 -0.32 0.15 -0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 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 0.01 -0.08 0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 12 6 0.01 0.08 0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 13 6 -0.06 -0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 14 1 0.21 0.04 0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 15 1 -0.02 0.17 -0.12 -0.10 0.25 -0.24 0.01 -0.10 0.03 16 1 -0.02 -0.18 -0.12 -0.10 -0.25 -0.24 -0.01 -0.10 -0.03 17 1 0.21 -0.04 0.07 -0.28 0.00 -0.44 0.02 -0.01 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 0.30 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 0.08 -0.24 0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 23 1 0.17 -0.31 0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 49 50 51 A A A Frequencies -- 1661.3999 1685.2071 1721.6360 Red. masses -- 2.7359 1.2836 2.9322 Frc consts -- 4.4494 2.1478 5.1207 IR Inten -- 12.8322 4.9506 12.9222 Raman Activ -- 16.8308 18.5034 7.8289 Depolar (P) -- 0.5642 0.6610 0.7500 Depolar (U) -- 0.7214 0.7959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 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 1 -0.12 -0.07 -0.15 -0.01 -0.01 -0.05 0.03 0.00 -0.02 4 6 0.01 -0.17 0.01 0.00 -0.05 0.01 0.01 0.00 0.00 5 1 -0.12 0.07 -0.15 -0.01 0.01 -0.05 -0.03 0.00 0.02 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.07 0.05 0.02 -0.03 0.03 0.09 -0.07 0.16 11 6 -0.02 0.18 -0.07 -0.01 0.07 -0.03 -0.08 0.11 -0.17 12 6 -0.02 -0.18 -0.07 -0.01 -0.07 -0.03 0.08 0.11 0.17 13 6 0.02 0.07 0.05 0.02 0.03 0.03 -0.09 -0.07 -0.16 14 1 0.00 -0.07 0.07 0.00 -0.04 0.01 -0.16 -0.09 -0.20 15 1 0.05 -0.23 0.17 0.01 -0.08 0.06 0.01 -0.46 0.13 16 1 0.05 0.23 0.17 0.01 0.08 0.06 -0.01 -0.46 -0.13 17 1 0.00 0.07 0.07 0.00 0.04 0.01 0.16 -0.09 0.20 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 0.26 0.24 -0.10 -0.47 -0.15 0.05 0.27 0.00 0.03 23 1 0.03 0.25 0.29 -0.12 -0.18 -0.42 0.06 0.06 0.17 52 53 54 A A A Frequencies -- 1980.1285 2064.6587 3203.9697 Red. masses -- 12.7500 12.3289 1.0681 Frc consts -- 29.4542 30.9650 6.4600 IR Inten -- 655.9870 253.3747 14.9379 Raman Activ -- 21.6830 81.6360 53.2511 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 8 0.00 -0.02 0.00 0.02 0.00 0.02 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 1 0.06 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 4 6 0.02 -0.06 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 5 1 -0.06 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 6 6 -0.24 0.51 -0.15 -0.20 0.54 -0.12 0.00 0.00 0.00 7 6 0.24 0.51 0.15 -0.20 -0.54 -0.12 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 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.01 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 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 17 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 -0.19 23 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.58 -0.20 0.28 55 56 57 A A A Frequencies -- 3223.0951 3245.7254 3268.1017 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9138 IR Inten -- 28.1763 8.5032 26.9946 Raman Activ -- 207.2041 32.5596 78.9572 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2426 0.8571 0.8350 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 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 0.64 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 0.03 -0.09 -0.26 0.03 -0.24 -0.64 0.03 -0.23 -0.61 23 1 -0.56 -0.19 0.27 0.16 0.06 -0.06 0.23 0.09 -0.10 58 59 60 A A A Frequencies -- 3351.6404 3355.8755 3369.9708 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6028 0.6191 5.4113 Raman Activ -- 18.0510 98.1335 28.4953 Depolar (P) -- 0.7500 0.5644 0.7500 Depolar (U) -- 0.8571 0.7216 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.06 0.01 0.00 -0.04 0.01 11 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 12 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 13 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.04 -0.01 14 1 0.08 0.54 -0.04 0.10 0.64 -0.05 0.06 0.43 -0.04 15 1 -0.22 -0.21 -0.31 -0.14 -0.14 -0.19 0.28 0.27 0.40 16 1 0.22 -0.22 0.31 -0.14 0.14 -0.19 -0.28 0.27 -0.40 17 1 -0.08 0.55 0.04 0.10 -0.64 -0.05 -0.06 0.43 0.04 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 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8335 3454.8325 3473.2015 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8209 IR Inten -- 3.2193 0.5698 2.0898 Raman Activ -- 150.1814 43.0005 76.3381 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.04 -0.02 0.04 -0.04 3 1 0.00 0.00 0.00 -0.28 0.42 -0.49 0.28 -0.43 0.49 4 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.02 -0.04 -0.04 5 1 0.00 0.00 0.00 0.28 0.42 0.49 0.27 0.42 0.49 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 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 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 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 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.406092016.538732683.60250 X 0.99983 -0.00001 0.01856 Y 0.00000 1.00000 0.00002 Z -0.01856 -0.00002 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 0.04295 0.03228 Rotational constants (GHZ): 1.23663 0.89497 0.67251 1 imaginary frequencies ignored. Zero-point vibrational energy 513192.1 (Joules/Mol) 122.65586 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.51 204.35 219.42 275.83 288.55 (Kelvin) 375.10 378.40 583.01 630.80 708.13 855.12 889.82 915.31 934.66 984.96 1150.68 1174.11 1197.15 1215.15 1240.41 1276.02 1341.14 1371.01 1382.65 1384.13 1458.94 1543.16 1544.57 1590.61 1611.34 1652.28 1675.34 1679.37 1700.40 1706.41 1873.01 1885.54 1906.26 1988.31 2030.99 2057.50 2096.28 2183.02 2205.92 2228.86 2311.58 2378.62 2390.38 2424.63 2477.05 2848.96 2970.58 4609.79 4637.31 4669.87 4702.06 4822.26 4828.35 4848.63 4870.01 4970.73 4997.16 Zero-point correction= 0.195465 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.085 Vibration 1 0.597 1.971 4.299 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 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 0.197944D-73 -73.703458 -169.708483 Total V=0 0.159885D+17 16.203807 37.310644 Vib (Bot) 0.210683D-87 -87.676370 -201.882304 Vib (Bot) 1 0.317524D+01 0.501776 1.155383 Vib (Bot) 2 0.143085D+01 0.155593 0.358266 Vib (Bot) 3 0.132864D+01 0.123408 0.284157 Vib (Bot) 4 0.104332D+01 0.018416 0.042404 Vib (Bot) 5 0.994013D+00 -0.002608 -0.006005 Vib (Bot) 6 0.744760D+00 -0.127984 -0.294693 Vib (Bot) 7 0.737418D+00 -0.132286 -0.304600 Vib (Bot) 8 0.438171D+00 -0.358356 -0.825145 Vib (Bot) 9 0.394790D+00 -0.403634 -0.929400 Vib (Bot) 10 0.336241D+00 -0.473349 -1.089926 Vib (Bot) 11 0.252699D+00 -0.597397 -1.375557 Vib (Bot) 12 0.236848D+00 -0.625530 -1.440337 Vib (V=0) 0.170174D+03 2.230894 5.136823 Vib (V=0) 1 0.371437D+01 0.569885 1.312208 Vib (V=0) 2 0.201569D+01 0.304424 0.700963 Vib (V=0) 3 0.191961D+01 0.283213 0.652121 Vib (V=0) 4 0.165694D+01 0.219307 0.504972 Vib (V=0) 5 0.161268D+01 0.207549 0.477899 Vib (V=0) 6 0.139703D+01 0.145207 0.334350 Vib (V=0) 7 0.139095D+01 0.143310 0.329985 Vib (V=0) 8 0.116483D+01 0.066261 0.152572 Vib (V=0) 9 0.113707D+01 0.055788 0.128456 Vib (V=0) 10 0.110254D+01 0.042396 0.097620 Vib (V=0) 11 0.106023D+01 0.025400 0.058485 Vib (V=0) 12 0.105326D+01 0.022536 0.051890 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100600D+07 6.002597 13.821490 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000009186 0.000020594 0.000008413 2 6 0.000034555 0.000001286 -0.000016417 3 1 -0.000001266 -0.000003123 0.000005349 4 6 -0.000024342 0.000025247 0.000018416 5 1 -0.000007315 -0.000002593 0.000000369 6 6 0.000012731 -0.000012021 0.000005149 7 6 -0.000015410 -0.000013001 -0.000013849 8 8 0.000002350 0.000005538 -0.000003711 9 8 0.000007026 -0.000001181 -0.000000971 10 6 -0.000038540 -0.000021919 0.000022377 11 6 0.000007014 0.000015383 -0.000003902 12 6 0.000012069 -0.000019012 0.000006718 13 6 0.000003541 0.000001315 -0.000019620 14 1 0.000001829 0.000000345 -0.000002266 15 1 0.000000177 -0.000001193 -0.000000808 16 1 -0.000001465 0.000000702 -0.000000057 17 1 0.000006210 0.000000522 -0.000001784 18 6 0.000006850 0.000003267 0.000001035 19 1 0.000000564 0.000001609 -0.000000349 20 1 -0.000001153 -0.000001923 -0.000000608 21 6 0.000000160 -0.000000529 -0.000000375 22 1 0.000004945 -0.000001329 -0.000000619 23 1 -0.000001345 0.000002016 -0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038540 RMS 0.000011182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024858 RMS 0.000004249 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 --- -0.04463 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02454 0.02958 0.03228 0.03449 0.03620 Eigenvalues --- 0.04164 0.04583 0.04721 0.05129 0.05258 Eigenvalues --- 0.05529 0.05558 0.05758 0.06084 0.07550 Eigenvalues --- 0.07942 0.08309 0.08831 0.09373 0.09999 Eigenvalues --- 0.10969 0.12727 0.13406 0.14087 0.14244 Eigenvalues --- 0.16532 0.16921 0.21274 0.21465 0.24799 Eigenvalues --- 0.26531 0.27401 0.28110 0.29877 0.31414 Eigenvalues --- 0.35918 0.36260 0.36335 0.36853 0.37323 Eigenvalues --- 0.37696 0.38023 0.39790 0.39812 0.40095 Eigenvalues --- 0.40136 0.42118 0.42284 0.47673 0.48384 Eigenvalues --- 0.51515 1.01395 1.02672 Eigenvectors required to have negative eigenvalues: R9 R6 D8 D6 D65 1 0.56113 0.56105 -0.14150 0.14143 0.13367 D48 R15 R4 D72 D55 1 -0.13364 0.12682 -0.12630 -0.12578 0.12573 Angle between quadratic step and forces= 44.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022283 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 0.00001 0.00000 0.00012 0.00012 2.63450 R2 2.63464 -0.00002 0.00000 -0.00014 -0.00014 2.63450 R3 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R4 2.58931 -0.00001 0.00000 -0.00005 -0.00005 2.58926 R5 2.79813 0.00001 0.00000 0.00012 0.00012 2.79825 R6 4.21713 -0.00002 0.00000 -0.00118 -0.00118 4.21595 R7 2.01272 0.00000 0.00000 -0.00001 -0.00001 2.01271 R8 2.79834 0.00000 0.00000 -0.00008 -0.00008 2.79825 R9 4.21460 0.00002 0.00000 0.00135 0.00135 4.21595 R10 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 R11 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R12 2.59031 0.00000 0.00000 0.00003 0.00003 2.59034 R13 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R14 2.86800 0.00000 0.00000 0.00004 0.00004 2.86804 R15 2.63837 0.00001 0.00000 0.00005 0.00005 2.63842 R16 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R17 2.59043 -0.00001 0.00000 -0.00008 -0.00008 2.59034 R18 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R19 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R20 2.86806 0.00000 0.00000 -0.00002 -0.00002 2.86804 R21 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R22 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05031 R23 2.94830 0.00000 0.00000 0.00000 0.00000 2.94830 R24 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R25 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 A1 1.93224 0.00000 0.00000 0.00001 0.00001 1.93225 A2 2.21563 0.00000 0.00000 -0.00009 -0.00009 2.21554 A3 2.10310 0.00000 0.00000 -0.00004 -0.00004 2.10306 A4 1.55868 0.00000 0.00000 0.00012 0.00012 1.55880 A5 1.88802 0.00000 0.00000 -0.00005 -0.00005 1.88798 A6 1.87798 0.00001 0.00000 0.00024 0.00024 1.87822 A7 1.64757 0.00000 0.00000 0.00006 0.00006 1.64762 A8 2.21542 0.00000 0.00000 0.00012 0.00012 2.21554 A9 1.88791 0.00000 0.00000 0.00006 0.00006 1.88798 A10 1.87846 0.00000 0.00000 -0.00024 -0.00024 1.87822 A11 2.10305 0.00000 0.00000 0.00001 0.00001 2.10306 A12 1.55887 0.00000 0.00000 -0.00007 -0.00007 1.55880 A13 1.64777 0.00000 0.00000 -0.00015 -0.00015 1.64762 A14 1.85213 0.00000 0.00000 0.00000 0.00000 1.85212 A15 2.13857 0.00000 0.00000 -0.00007 -0.00007 2.13850 A16 2.29244 0.00000 0.00000 0.00008 0.00008 2.29252 A17 1.85210 0.00000 0.00000 0.00003 0.00003 1.85212 A18 2.13843 0.00000 0.00000 0.00007 0.00007 2.13850 A19 2.29262 -0.00001 0.00000 -0.00010 -0.00010 2.29252 A20 1.70884 0.00000 0.00000 0.00027 0.00027 1.70911 A21 1.71726 0.00000 0.00000 -0.00008 -0.00008 1.71718 A22 1.63859 0.00000 0.00000 0.00021 0.00021 1.63880 A23 2.08000 0.00000 0.00000 -0.00005 -0.00005 2.07995 A24 2.09686 0.00000 0.00000 -0.00007 -0.00007 2.09679 A25 2.03523 0.00000 0.00000 -0.00004 -0.00004 2.03519 A26 2.07492 0.00000 0.00000 -0.00003 -0.00003 2.07489 A27 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A28 2.08571 0.00000 0.00000 -0.00001 -0.00001 2.08570 A29 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A30 2.08571 0.00000 0.00000 -0.00002 -0.00002 2.08570 A31 2.09488 0.00000 0.00000 0.00002 0.00002 2.09490 A32 1.70930 0.00000 0.00000 -0.00019 -0.00019 1.70911 A33 1.71707 0.00001 0.00000 0.00011 0.00011 1.71718 A34 1.63894 0.00000 0.00000 -0.00014 -0.00014 1.63880 A35 2.07990 0.00000 0.00000 0.00005 0.00005 2.07995 A36 2.09677 0.00000 0.00000 0.00003 0.00003 2.09679 A37 2.03518 0.00000 0.00000 0.00001 0.00001 2.03519 A38 1.93121 0.00000 0.00000 0.00001 0.00001 1.93122 A39 1.86470 0.00000 0.00000 0.00000 0.00000 1.86469 A40 1.96303 0.00000 0.00000 -0.00003 -0.00003 1.96300 A41 1.86322 0.00000 0.00000 0.00002 0.00002 1.86323 A42 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A43 1.89848 0.00000 0.00000 -0.00001 -0.00001 1.89847 A44 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A45 1.93119 0.00000 0.00000 0.00003 0.00003 1.93122 A46 1.86474 0.00000 0.00000 -0.00005 -0.00005 1.86469 A47 1.93860 0.00000 0.00000 0.00004 0.00004 1.93864 A48 1.89850 0.00000 0.00000 -0.00003 -0.00003 1.89847 A49 1.86324 0.00000 0.00000 -0.00001 -0.00001 1.86323 D1 -0.14690 0.00000 0.00000 0.00035 0.00035 -0.14655 D2 3.00427 0.00000 0.00000 0.00029 0.00029 3.00456 D3 0.14672 0.00000 0.00000 -0.00017 -0.00017 0.14655 D4 -3.00431 0.00000 0.00000 -0.00026 -0.00026 -3.00456 D5 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D6 2.72675 0.00000 0.00000 -0.00015 -0.00015 2.72660 D7 -1.79528 0.00000 0.00000 -0.00039 -0.00039 -1.79567 D8 -2.72642 0.00000 0.00000 -0.00018 -0.00018 -2.72660 D9 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D10 1.76084 0.00000 0.00000 0.00007 0.00007 1.76091 D11 1.79599 0.00000 0.00000 -0.00031 -0.00031 1.79567 D12 -1.76108 0.00000 0.00000 0.00017 0.00017 -1.76091 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.84611 0.00000 0.00000 0.00033 0.00033 -2.84578 D15 0.30608 0.00000 0.00000 0.00043 0.00043 0.30651 D16 -0.08738 0.00000 0.00000 -0.00011 -0.00011 -0.08749 D17 3.06481 0.00000 0.00000 -0.00001 -0.00001 3.06480 D18 1.83507 0.00000 0.00000 0.00016 0.00016 1.83523 D19 -1.29593 0.00000 0.00000 0.00026 0.00026 -1.29567 D20 -3.05363 0.00000 0.00000 0.00007 0.00007 -3.05356 D21 -0.93834 0.00000 0.00000 0.00007 0.00007 -0.93827 D22 1.11477 0.00000 0.00000 0.00006 0.00006 1.11482 D23 0.98134 0.00000 0.00000 0.00006 0.00006 0.98140 D24 3.09663 0.00000 0.00000 0.00006 0.00006 3.09669 D25 -1.13345 0.00000 0.00000 0.00005 0.00005 -1.13340 D26 -0.94983 0.00000 0.00000 0.00005 0.00005 -0.94978 D27 1.16546 0.00000 0.00000 0.00004 0.00004 1.16551 D28 -3.06462 0.00000 0.00000 0.00003 0.00003 -3.06459 D29 0.08790 0.00000 0.00000 -0.00041 -0.00041 0.08749 D30 -3.06446 0.00000 0.00000 -0.00034 -0.00034 -3.06480 D31 2.84572 0.00000 0.00000 0.00006 0.00006 2.84578 D32 -0.30664 0.00000 0.00000 0.00013 0.00013 -0.30651 D33 -1.83512 0.00000 0.00000 -0.00011 -0.00011 -1.83523 D34 1.29570 0.00000 0.00000 -0.00004 -0.00004 1.29567 D35 -0.98147 0.00000 0.00000 0.00007 0.00007 -0.98140 D36 -3.09673 0.00000 0.00000 0.00004 0.00004 -3.09669 D37 1.13336 0.00000 0.00000 0.00004 0.00004 1.13340 D38 3.05352 0.00000 0.00000 0.00004 0.00004 3.05356 D39 0.93827 0.00000 0.00000 0.00000 0.00000 0.93827 D40 -1.11482 0.00000 0.00000 0.00000 0.00000 -1.11482 D41 0.94975 0.00000 0.00000 0.00003 0.00003 0.94978 D42 -1.16550 0.00000 0.00000 0.00000 0.00000 -1.16551 D43 3.06459 0.00000 0.00000 0.00000 0.00000 3.06459 D44 -1.13094 0.00000 0.00000 -0.00011 -0.00011 -1.13105 D45 1.75895 0.00000 0.00000 -0.00023 -0.00023 1.75872 D46 -2.95062 0.00000 0.00000 -0.00017 -0.00017 -2.95078 D47 -0.06073 0.00000 0.00000 -0.00029 -0.00029 -0.06102 D48 0.60030 0.00001 0.00000 0.00029 0.00029 0.60058 D49 -2.79300 0.00000 0.00000 0.00016 0.00016 -2.79284 D50 -0.97333 0.00000 0.00000 0.00026 0.00026 -0.97307 D51 -2.99520 0.00000 0.00000 0.00024 0.00024 -2.99497 D52 1.20612 0.00000 0.00000 0.00027 0.00027 1.20639 D53 -2.74438 -0.00001 0.00000 -0.00017 -0.00017 -2.74455 D54 1.51694 -0.00001 0.00000 -0.00019 -0.00019 1.51675 D55 -0.56493 0.00000 0.00000 -0.00016 -0.00016 -0.56509 D56 0.79640 0.00000 0.00000 0.00028 0.00028 0.79667 D57 -1.22547 0.00000 0.00000 0.00025 0.00025 -1.22522 D58 2.97585 0.00000 0.00000 0.00028 0.00028 2.97613 D59 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D60 2.89134 0.00000 0.00000 -0.00023 -0.00023 2.89112 D61 -2.89096 0.00000 0.00000 -0.00016 -0.00016 -2.89112 D62 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D63 1.13119 -0.00001 0.00000 -0.00014 -0.00014 1.13105 D64 2.95089 0.00000 0.00000 -0.00011 -0.00011 2.95078 D65 -0.60072 0.00000 0.00000 0.00014 0.00014 -0.60058 D66 -1.75853 0.00000 0.00000 -0.00018 -0.00018 -1.75872 D67 0.06117 0.00000 0.00000 -0.00015 -0.00015 0.06102 D68 2.79274 0.00000 0.00000 0.00010 0.00010 2.79284 D69 -1.20668 0.00001 0.00000 0.00029 0.00029 -1.20639 D70 0.97270 0.00001 0.00000 0.00038 0.00038 0.97307 D71 2.99461 0.00001 0.00000 0.00035 0.00035 2.99497 D72 0.56511 0.00000 0.00000 -0.00002 -0.00002 0.56509 D73 2.74448 0.00000 0.00000 0.00007 0.00007 2.74455 D74 -1.51679 0.00000 0.00000 0.00004 0.00004 -1.51675 D75 -2.97636 0.00000 0.00000 0.00023 0.00023 -2.97613 D76 -0.79699 0.00000 0.00000 0.00032 0.00032 -0.79667 D77 1.22493 0.00000 0.00000 0.00030 0.00030 1.22522 D78 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D79 -2.17534 0.00000 0.00000 -0.00004 -0.00004 -2.17538 D80 2.06205 0.00000 0.00000 -0.00003 -0.00003 2.06203 D81 2.17533 0.00000 0.00000 0.00005 0.00005 2.17538 D82 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D83 -2.04575 0.00000 0.00000 -0.00002 -0.00002 -2.04578 D84 -2.06210 0.00000 0.00000 0.00007 0.00007 -2.06203 D85 2.04579 0.00000 0.00000 -0.00001 -0.00001 2.04578 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.159661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3942 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0651 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4807 -DE/DX = 0.0 ! ! R6 R(2,10) 2.2316 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0651 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4808 -DE/DX = 0.0 ! ! R9 R(4,13) 2.2303 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1917 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1917 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3707 -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) 1.3962 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0722 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3708 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0722 -DE/DX = 0.0 ! ! R19 R(13,17) 1.074 -DE/DX = 0.0 ! ! R20 R(13,21) 1.5177 -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) 1.0817 -DE/DX = 0.0 ! ! R25 R(21,23) 1.085 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.709 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.9462 -DE/DX = 0.0 ! ! A3 A(3,2,7) 120.4987 -DE/DX = 0.0 ! ! A4 A(3,2,10) 89.3057 -DE/DX = 0.0 ! ! A5 A(4,2,7) 108.1758 -DE/DX = 0.0 ! ! A6 A(4,2,10) 107.6005 -DE/DX = 0.0 ! ! A7 A(7,2,10) 94.3986 -DE/DX = 0.0 ! ! A8 A(2,4,5) 126.9344 -DE/DX = 0.0 ! ! A9 A(2,4,6) 108.1696 -DE/DX = 0.0 ! ! A10 A(2,4,13) 107.628 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.4958 -DE/DX = 0.0 ! ! A12 A(5,4,13) 89.3168 -DE/DX = 0.0 ! ! A13 A(6,4,13) 94.4104 -DE/DX = 0.0 ! ! A14 A(1,6,4) 106.119 -DE/DX = 0.0 ! ! A15 A(1,6,8) 122.5311 -DE/DX = 0.0 ! ! A16 A(4,6,8) 131.3471 -DE/DX = 0.0 ! ! A17 A(1,7,2) 106.1173 -DE/DX = 0.0 ! ! A18 A(1,7,9) 122.5228 -DE/DX = 0.0 ! ! A19 A(2,7,9) 131.3572 -DE/DX = 0.0 ! ! A20 A(2,10,11) 97.9093 -DE/DX = 0.0 ! ! A21 A(2,10,14) 98.3918 -DE/DX = 0.0 ! ! A22 A(2,10,18) 93.8843 -DE/DX = 0.0 ! ! A23 A(11,10,14) 119.1754 -DE/DX = 0.0 ! ! A24 A(11,10,18) 120.1414 -DE/DX = 0.0 ! ! A25 A(14,10,18) 116.61 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.8844 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.0283 -DE/DX = 0.0 ! ! A28 A(12,11,15) 119.5022 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.8821 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.5027 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.0279 -DE/DX = 0.0 ! ! A32 A(4,13,12) 97.9359 -DE/DX = 0.0 ! ! A33 A(4,13,17) 98.3809 -DE/DX = 0.0 ! ! A34 A(4,13,21) 93.9043 -DE/DX = 0.0 ! ! A35 A(12,13,17) 119.1693 -DE/DX = 0.0 ! ! A36 A(12,13,21) 120.1358 -DE/DX = 0.0 ! ! A37 A(17,13,21) 116.6073 -DE/DX = 0.0 ! ! A38 A(10,18,19) 110.6501 -DE/DX = 0.0 ! ! A39 A(10,18,20) 106.8392 -DE/DX = 0.0 ! ! A40 A(10,18,21) 112.4732 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.7544 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.0753 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.7751 -DE/DX = 0.0 ! ! A44 A(13,21,18) 112.4708 -DE/DX = 0.0 ! ! A45 A(13,21,22) 110.6489 -DE/DX = 0.0 ! ! A46 A(13,21,23) 106.8419 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.0739 -DE/DX = 0.0 ! ! A48 A(18,21,23) 108.7761 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.7561 -DE/DX = 0.0 ! ! D1 D(7,1,6,4) -8.417 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 172.1323 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) 8.4065 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -172.1341 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0363 -DE/DX = 0.0 ! ! D6 D(3,2,4,6) 156.2312 -DE/DX = 0.0 ! ! D7 D(3,2,4,13) -102.8622 -DE/DX = 0.0 ! ! D8 D(7,2,4,5) -156.2126 -DE/DX = 0.0 ! ! D9 D(7,2,4,6) -0.0178 -DE/DX = 0.0 ! ! D10 D(7,2,4,13) 100.8888 -DE/DX = 0.0 ! ! D11 D(10,2,4,5) 102.9025 -DE/DX = 0.0 ! ! D12 D(10,2,4,6) -100.9027 -DE/DX = 0.0 ! ! D13 D(10,2,4,13) 0.0039 -DE/DX = 0.0 ! ! D14 D(3,2,7,1) -163.0702 -DE/DX = 0.0 ! ! D15 D(3,2,7,9) 17.537 -DE/DX = 0.0 ! ! D16 D(4,2,7,1) -5.0066 -DE/DX = 0.0 ! ! D17 D(4,2,7,9) 175.6006 -DE/DX = 0.0 ! ! D18 D(10,2,7,1) 105.1417 -DE/DX = 0.0 ! ! D19 D(10,2,7,9) -74.251 -DE/DX = 0.0 ! ! D20 D(3,2,10,11) -174.9601 -DE/DX = 0.0 ! ! D21 D(3,2,10,14) -53.7627 -DE/DX = 0.0 ! ! D22 D(3,2,10,18) 63.8714 -DE/DX = 0.0 ! ! D23 D(4,2,10,11) 56.2266 -DE/DX = 0.0 ! ! D24 D(4,2,10,14) 177.424 -DE/DX = 0.0 ! ! D25 D(4,2,10,18) -64.942 -DE/DX = 0.0 ! ! D26 D(7,2,10,11) -54.4212 -DE/DX = 0.0 ! ! D27 D(7,2,10,14) 66.7762 -DE/DX = 0.0 ! ! D28 D(7,2,10,18) -175.5898 -DE/DX = 0.0 ! ! D29 D(2,4,6,1) 5.0363 -DE/DX = 0.0 ! ! D30 D(2,4,6,8) -175.5805 -DE/DX = 0.0 ! ! D31 D(5,4,6,1) 163.0476 -DE/DX = 0.0 ! ! D32 D(5,4,6,8) -17.5693 -DE/DX = 0.0 ! ! D33 D(13,4,6,1) -105.1447 -DE/DX = 0.0 ! ! D34 D(13,4,6,8) 74.2384 -DE/DX = 0.0 ! ! D35 D(2,4,13,12) -56.2343 -DE/DX = 0.0 ! ! D36 D(2,4,13,17) -177.4294 -DE/DX = 0.0 ! ! D37 D(2,4,13,21) 64.937 -DE/DX = 0.0 ! ! D38 D(5,4,13,12) 174.9539 -DE/DX = 0.0 ! ! D39 D(5,4,13,17) 53.7589 -DE/DX = 0.0 ! ! D40 D(5,4,13,21) -63.8748 -DE/DX = 0.0 ! ! D41 D(6,4,13,12) 54.4166 -DE/DX = 0.0 ! ! D42 D(6,4,13,17) -66.7784 -DE/DX = 0.0 ! ! D43 D(6,4,13,21) 175.5879 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) -64.7981 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) 100.7803 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) -169.0579 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) -3.4795 -DE/DX = 0.0 ! ! D48 D(18,10,11,12) 34.3944 -DE/DX = 0.0 ! ! D49 D(18,10,11,15) -160.0272 -DE/DX = 0.0 ! ! D50 D(2,10,18,19) -55.768 -DE/DX = 0.0 ! ! D51 D(2,10,18,20) -171.6125 -DE/DX = 0.0 ! ! D52 D(2,10,18,21) 69.1054 -DE/DX = 0.0 ! ! D53 D(11,10,18,19) -157.2412 -DE/DX = 0.0 ! ! D54 D(11,10,18,20) 86.9142 -DE/DX = 0.0 ! ! D55 D(11,10,18,21) -32.3679 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) 45.6301 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) -70.2144 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) 170.5035 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 0.0158 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) 165.6618 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -165.6397 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) 0.0063 -DE/DX = 0.0 ! ! D63 D(11,12,13,4) 64.8123 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) 169.0737 -DE/DX = 0.0 ! ! D65 D(11,12,13,21) -34.4188 -DE/DX = 0.0 ! ! D66 D(16,12,13,4) -100.7566 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) 3.5048 -DE/DX = 0.0 ! ! D68 D(16,12,13,21) 160.0123 -DE/DX = 0.0 ! ! D69 D(4,13,21,18) -69.1374 -DE/DX = 0.0 ! ! D70 D(4,13,21,22) 55.7314 -DE/DX = 0.0 ! ! D71 D(4,13,21,23) 171.5788 -DE/DX = 0.0 ! ! D72 D(12,13,21,18) 32.3781 -DE/DX = 0.0 ! ! D73 D(12,13,21,22) 157.247 -DE/DX = 0.0 ! ! D74 D(12,13,21,23) -86.9057 -DE/DX = 0.0 ! ! D75 D(17,13,21,18) -170.5331 -DE/DX = 0.0 ! ! D76 D(17,13,21,22) -45.6643 -DE/DX = 0.0 ! ! D77 D(17,13,21,23) 70.1831 -DE/DX = 0.0 ! ! D78 D(10,18,21,13) -0.0026 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -124.638 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 118.147 -DE/DX = 0.0 ! ! D81 D(19,18,21,13) 124.6373 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0019 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -117.2131 -DE/DX = 0.0 ! ! D84 D(20,18,21,13) -118.1495 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 117.2151 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C10H10O3|JO1213|14-Dec-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|O,-1.8965268417,-0.0433820517,-0.5258078035| C,-0.3000106655,0.663036108,0.9690337038|H,0.064958656,1.3012142354,1. 7396871816|C,-0.2606972398,-0.7064125086,0.9462350051|H,0.1405852903,- 1.3477376782,1.6959575278|C,-1.3333882137,-1.1842048496,0.044091615|C, -1.3988076911,1.1083973596,0.0820188158|O,-1.7084789607,-2.2842098667, -0.2196058889|O,-1.8363870604,2.1932419701,-0.1457219384|C,1.317907498 5,1.4070337483,-0.3759173852|C,0.93121273,0.7521631364,-1.5163220546|C ,0.9708317291,-0.6432567405,-1.5390661171|C,1.3948187602,-1.3119185163 ,-0.4200469492|H,1.1250187538,2.4597337424,-0.2857027627|H,0.393294269 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Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:49:19 2015.